# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cj1476
_database_code_depnum_ccdc_archive 'CCDC 2047963'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H43 I Mg N2 O'
_chemical_formula_weight         586.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5021(3)
_cell_length_b                   18.0429(6)
_cell_length_c                   19.2698(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2956.04(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3928
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      20.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17827
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5499
_reflns_number_gt                4499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0096P)²] 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_abs_structure_details 
;
 Flack x determined using 1604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5499
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
I1 I 0.81522(4) 0.01624(2) 0.24125(2) 0.02785(11) Uani 1 1 d . . . . .
Mg1 Mg 0.59905(19) -0.09214(9) 0.23493(10) 0.0167(4) Uani 1 1 d . . . . .
O1 O 0.4042(4) -0.03371(18) 0.20906(18) 0.0199(10) Uani 1 1 d . . . . .
N1 N 0.5694(5) -0.1525(2) 0.3232(2) 0.0134(11) Uani 1 1 d . . . . .
C1 C 0.6360(7) -0.1317(3) 0.3893(3) 0.0180(15) Uani 1 1 d . . . . .
N2 N 0.5794(6) -0.1826(2) 0.1716(2) 0.0150(11) Uani 1 1 d . . . . .
C2 C 0.5543(7) -0.0822(3) 0.4324(3) 0.0194(14) Uani 1 1 d . . . . .
C3 C 0.6230(7) -0.0604(3) 0.4943(3) 0.0263(16) Uani 1 1 d . . . . .
H3 H 0.568025 -0.027374 0.524073 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7698(7) -0.0858(3) 0.5137(3) 0.0275(17) Uani 1 1 d . . . . .
H4 H 0.815905 -0.069842 0.555991 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8492(7) -0.1347(3) 0.4709(3) 0.0257(16) Uani 1 1 d . . . . .
H5 H 0.949585 -0.152578 0.484652 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7851(7) -0.1585(3) 0.4080(3) 0.0173(14) Uani 1 1 d . . . . .
C7 C 0.8765(7) -0.2127(3) 0.3635(3) 0.0232(16) Uani 1 1 d . . . . .
H7 H 0.804666 -0.230609 0.325962 0.028 Uiso 1 1 calc R U . . .
C8 C 1.0166(7) -0.1745(3) 0.3287(3) 0.0302(17) Uani 1 1 d . . . . .
H8A H 0.978986 -0.132788 0.300736 0.045 Uiso 1 1 calc R U . . .
H8B H 1.071455 -0.210016 0.298816 0.045 Uiso 1 1 calc R U . . .
H8C H 1.089012 -0.156275 0.364429 0.045 Uiso 1 1 calc R U . . .
C9 C 0.9341(8) -0.2809(3) 0.4040(3) 0.0380(18) Uani 1 1 d . . . . .
H9A H 1.008921 -0.265163 0.439776 0.057 Uiso 1 1 calc R U . . .
H9B H 0.985963 -0.315382 0.372075 0.057 Uiso 1 1 calc R U . . .
H9C H 0.844226 -0.305480 0.425929 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3941(7) -0.0513(3) 0.4122(3) 0.0232(15) Uani 1 1 d . . . . .
H10 H 0.356150 -0.079215 0.370660 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2701(6) -0.0590(3) 0.4694(3) 0.0323(17) Uani 1 1 d . . . . .
H11A H 0.264937 -0.110762 0.484658 0.048 Uiso 1 1 calc R U . . .
H11B H 0.167231 -0.043834 0.451319 0.048 Uiso 1 1 calc R U . . .
H11C H 0.298597 -0.027382 0.508768 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4122(7) 0.0304(3) 0.3915(3) 0.0383(18) Uani 1 1 d . . . . .
H12A H 0.311941 0.049032 0.373486 0.057 Uiso 1 1 calc R U . . .
H12B H 0.493310 0.034924 0.355626 0.057 Uiso 1 1 calc R U . . .
H12C H 0.443031 0.059553 0.432262 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6523(7) -0.1893(3) 0.1018(3) 0.0193(14) Uani 1 1 d . . . . .
H13 H 0.567840 -0.202775 0.067982 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7758(7) -0.2494(3) 0.1002(3) 0.0215(15) Uani 1 1 d . . . . .
C15 C 0.8770(7) -0.2604(4) 0.1554(3) 0.0253(16) Uani 1 1 d . . . . .
H15 H 0.869113 -0.229335 0.195020 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9896(7) -0.3160(4) 0.1542(4) 0.0341(18) Uani 1 1 d . . . . .
H16 H 1.059093 -0.322000 0.192405 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0010(7) -0.3622(4) 0.0979(3) 0.0339(18) Uani 1 1 d . . . . .
H17 H 1.076862 -0.400861 0.097215 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9007(7) -0.3520(3) 0.0422(3) 0.0292(16) Uani 1 1 d . . . . .
H18 H 0.907924 -0.383683 0.002985 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7902(7) -0.2959(3) 0.0434(3) 0.0246(15) Uani 1 1 d . . . . .
H19 H 0.722953 -0.289146 0.004529 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7207(7) -0.1151(3) 0.0801(3) 0.0258(16) Uani 1 1 d . . . . .
H20A H 0.638374 -0.077150 0.081691 0.039 Uiso 1 1 calc R U . . .
H20B H 0.761998 -0.118855 0.032731 0.039 Uiso 1 1 calc R U . . .
H20C H 0.806032 -0.101451 0.111813 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4845(6) -0.2375(3) 0.1912(3) 0.0153(15) Uani 1 1 d . . . . .
C22 C 0.4315(6) -0.2476(3) 0.2604(3) 0.0165(12) Uani 1 1 d . . . . .
H22 H 0.348141 -0.282188 0.266014 0.020 Uiso 1 1 calc R U . . .
C23 C 0.4841(7) -0.2143(3) 0.3213(3) 0.0168(15) Uani 1 1 d . . . . .
C24 C 0.4393(7) -0.2541(3) 0.3879(3) 0.0229(15) Uani 1 1 d . . . . .
H24A H 0.534406 -0.273304 0.410362 0.034 Uiso 1 1 calc R U . . .
H24B H 0.368411 -0.295335 0.377082 0.034 Uiso 1 1 calc R U . . .
H24C H 0.386323 -0.219375 0.419226 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4256(7) -0.2948(3) 0.1398(3) 0.0245(16) Uani 1 1 d . . . . .
H25A H 0.364718 -0.270169 0.103273 0.037 Uiso 1 1 calc R U . . .
H25B H 0.358585 -0.330738 0.163882 0.037 Uiso 1 1 calc R U . . .
H25C H 0.515450 -0.320576 0.118977 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2559(6) -0.0733(3) 0.2139(3) 0.0232(15) Uani 1 1 d . . . . .
H26A H 0.177923 -0.041337 0.237565 0.028 Uiso 1 1 calc R U . . .
H26B H 0.271195 -0.118091 0.242868 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1910(8) -0.0963(3) 0.1445(3) 0.0368(16) Uani 1 1 d . . . . .
H27A H 0.148675 -0.052792 0.120458 0.055 Uiso 1 1 calc R U . . .
H27B H 0.106880 -0.132765 0.151278 0.055 Uiso 1 1 calc R U . . .
H27C H 0.275057 -0.118385 0.116495 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3958(7) 0.0375(3) 0.1738(3) 0.0297(17) Uani 1 1 d . . . . .
H28A H 0.356053 0.029563 0.126112 0.036 Uiso 1 1 calc R U . . .
H28B H 0.503184 0.058311 0.170227 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2920(8) 0.0926(3) 0.2098(4) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.181872 0.077257 0.205121 0.077 Uiso 1 1 calc R U . . .
H29B H 0.306118 0.141508 0.188608 0.077 Uiso 1 1 calc R U . . .
H29C H 0.320024 0.094963 0.259036 0.077 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 2.6865(16) . ?
Mg1 O1 2.026(4) . ?
Mg1 N1 2.035(5) . ?
Mg1 N2 2.044(5) . ?
O1 C26 1.452(6) . ?
O1 C28 1.454(6) . ?
N1 C23 1.331(7) . ?
N1 C1 1.444(7) . ?
C1 C2 1.403(7) . ?
C1 C6 1.404(7) . ?
N2 C21 1.331(6) . ?
N2 C13 1.486(6) . ?
C2 C3 1.385(7) . ?
C2 C10 1.523(7) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(7) . ?
C7 C8 1.530(7) . ?
C7 C9 1.536(7) . ?
C7 H7 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(7) . ?
C10 C12 1.535(7) . ?
C10 H10 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 1.510(7) . ?
C13 C20 1.518(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.383(7) . ?
C14 C19 1.386(7) . ?
C15 C16 1.386(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.420(7) . ?
C21 C25 1.518(7) . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.519(7) . ?
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 1.506(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.499(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Mg1 N1 112.52(18) . . ?
O1 Mg1 N2 101.64(17) . . ?
N1 Mg1 N2 93.51(18) . . ?
O1 Mg1 I1 101.06(11) . . ?
N1 Mg1 I1 115.86(15) . . ?
N2 Mg1 I1 131.61(15) . . ?
C26 O1 C28 115.0(4) . . ?
C26 O1 Mg1 116.0(3) . . ?
C28 O1 Mg1 127.9(3) . . ?
C23 N1 C1 117.1(5) . . ?
C23 N1 Mg1 119.5(4) . . ?
C1 N1 Mg1 123.4(4) . . ?
C2 C1 C6 121.0(5) . . ?
C2 C1 N1 119.6(5) . . ?
C6 C1 N1 119.4(5) . . ?
C21 N2 C13 116.7(5) . . ?
C21 N2 Mg1 118.3(4) . . ?
C13 N2 Mg1 124.8(4) . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 C10 119.5(5) . . ?
C1 C2 C10 121.7(5) . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.0(6) . . ?
C5 C6 C7 119.3(5) . . ?
C1 C6 C7 122.7(5) . . ?
C6 C7 C8 110.8(5) . . ?
C6 C7 C9 113.1(5) . . ?
C8 C7 C9 109.6(5) . . ?
C6 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 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 . . ?
C2 C10 C11 113.5(5) . . ?
C2 C10 C12 109.2(5) . . ?
C11 C10 C12 110.1(5) . . ?
C2 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
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 C14 111.5(4) . . ?
N2 C13 C20 109.8(5) . . ?
C14 C13 C20 111.1(5) . . ?
N2 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C20 C13 H13 108.1 . . ?
C15 C14 C19 117.7(6) . . ?
C15 C14 C13 121.4(5) . . ?
C19 C14 C13 120.9(5) . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 123.7(5) . . ?
N2 C21 C25 121.5(5) . . ?
C22 C21 C25 114.9(5) . . ?
C23 C22 C21 129.3(5) . . ?
C23 C22 H22 115.3 . . ?
C21 C22 H22 115.3 . . ?
N1 C23 C22 124.1(5) . . ?
N1 C23 C24 120.6(5) . . ?
C22 C23 C24 115.3(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 113.3(5) . . ?
O1 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
O1 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 113.5(5) . . ?
O1 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
O1 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_Cj1475
_database_code_depnum_ccdc_archive 'CCDC 2047964'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 N2'
_chemical_formula_weight         362.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.3950(2)
_cell_length_b                   12.0810(3)
_cell_length_c                   11.1318(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.590(2)
_cell_angle_gamma                90
_cell_volume                     1121.53(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5372
_cell_measurement_theta_min      3.9750
_cell_measurement_theta_max      76.9520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11635
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         6.450
_diffrn_reflns_theta_max         68.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             3728
_reflns_number_gt                3396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_max     0.781
_reflns_Friedel_fraction_full    0.790

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3728
_refine_ls_number_parameters     255
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
N1 N 0.3684(3) 0.4270(2) 0.5710(2) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.4162(3) 0.4737(2) 0.34042(17) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.2233(4) 0.2561(3) 0.6073(3) 0.0353(7) Uani 1 1 d . . . . .
H1A H 0.311968 0.222468 0.659834 0.053 Uiso 1 1 calc R U . . .
H1B H 0.163304 0.198183 0.559968 0.053 Uiso 1 1 calc R U . . .
H1C H 0.151842 0.294761 0.656997 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2890(3) 0.3370(2) 0.5234(2) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.2721(3) 0.3172(2) 0.4016(2) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.213334 0.253122 0.373890 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3353(3) 0.3848(2) 0.3116(2) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.3039(4) 0.3435(3) 0.1832(2) 0.0360(7) Uani 1 1 d . . . . .
H5A H 0.267933 0.405134 0.129619 0.054 Uiso 1 1 calc R U . . .
H5B H 0.220661 0.286261 0.178157 0.054 Uiso 1 1 calc R U . . .
H5C H 0.402757 0.312190 0.158344 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3872(3) 0.4591(3) 0.6981(2) 0.0317(7) Uani 1 1 d . . . . .
H6 H 0.434453 0.395156 0.746890 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5052(4) 0.5544(4) 0.7133(3) 0.0538(11) Uani 1 1 d . . . . .
H7A H 0.608157 0.530691 0.688401 0.081 Uiso 1 1 calc R U . . .
H7B H 0.520516 0.577260 0.798300 0.081 Uiso 1 1 calc R U . . .
H7C H 0.463325 0.616780 0.662996 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2307(3) 0.4913(2) 0.7457(2) 0.0266(6) Uani 1 1 d . . . . .
C9 C 0.2220(4) 0.4895(3) 0.8697(2) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.313200 0.468157 0.923103 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0817(4) 0.5186(3) 0.9160(2) 0.0382(7) Uani 1 1 d . . . . .
H10 H 0.077131 0.517588 1.000835 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0518(4) 0.5493(3) 0.8386(3) 0.0375(7) Uani 1 1 d . . . . .
H11 H -0.148502 0.568638 0.870145 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0440(4) 0.5515(3) 0.7163(3) 0.0344(7) Uani 1 1 d . . . . .
H12 H -0.135719 0.572699 0.663251 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0965(3) 0.5233(2) 0.6690(2) 0.0284(6) Uani 1 1 d . . . . .
H13 H 0.100866 0.525813 0.584115 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4856(3) 0.5340(2) 0.2500(2) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.4070(3) 0.6299(2) 0.2007(2) 0.0285(6) Uani 1 1 d . . . . .
C16 C 0.4816(4) 0.6908(3) 0.1166(2) 0.0325(6) Uani 1 1 d . . . . .
H16 H 0.430058 0.754966 0.081305 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6291(4) 0.6597(3) 0.0834(2) 0.0362(7) Uani 1 1 d . . . . .
H17 H 0.678218 0.702644 0.026329 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7045(4) 0.5669(3) 0.1330(2) 0.0336(7) Uani 1 1 d . . . . .
H18 H 0.805992 0.546423 0.109946 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6350(3) 0.5017(3) 0.2169(2) 0.0279(6) Uani 1 1 d . . . . .
C20 C 0.2492(4) 0.6656(3) 0.2430(3) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.183504 0.597479 0.250652 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2791(4) 0.7194(3) 0.3694(3) 0.0418(8) Uani 1 1 d . . . . .
H21A H 0.343143 0.669217 0.424758 0.063 Uiso 1 1 calc R U . . .
H21B H 0.176091 0.733700 0.399910 0.063 Uiso 1 1 calc R U . . .
H21C H 0.336893 0.789281 0.363659 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1508(4) 0.7442(3) 0.1565(3) 0.0448(8) Uani 1 1 d . . . . .
H22A H 0.203628 0.816633 0.158039 0.067 Uiso 1 1 calc R U . . .
H22B H 0.043312 0.752473 0.181504 0.067 Uiso 1 1 calc R U . . .
H22C H 0.142415 0.713997 0.074272 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7233(4) 0.4015(3) 0.2747(2) 0.0325(7) Uani 1 1 d . . . . .
H23 H 0.641120 0.351736 0.304475 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8369(5) 0.4373(3) 0.3844(3) 0.0519(9) Uani 1 1 d . . . . .
H24A H 0.917454 0.488063 0.358696 0.078 Uiso 1 1 calc R U . . .
H24B H 0.890358 0.371999 0.422604 0.078 Uiso 1 1 calc R U . . .
H24C H 0.775889 0.474731 0.442416 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8121(6) 0.3341(4) 0.1871(3) 0.0587(11) Uani 1 1 d . . . . .
H25A H 0.737605 0.313928 0.116168 0.088 Uiso 1 1 calc R U . . .
H25B H 0.855704 0.266737 0.227467 0.088 Uiso 1 1 calc R U . . .
H25C H 0.899979 0.378402 0.161433 0.088 Uiso 1 1 calc R U . . .
H1 H 0.401(5) 0.466(4) 0.516(4) 0.054(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.351(4) . ?
N1 C6 1.458(3) . ?
N1 H1 0.84(5) . ?
N2 C4 1.292(4) . ?
N2 C14 1.420(3) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.368(4) . ?
C3 C4 1.440(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.508(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.515(5) . ?
C6 C8 1.523(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.388(4) . ?
C8 C9 1.390(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.402(4) . ?
C14 C15 1.413(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.518(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.523(4) . ?
C20 C22 1.526(5) . ?
C20 C21 1.544(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(5) . ?
C23 C25 1.529(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C2 N1 C6 126.1(2) . . ?
C2 N1 H1 111(3) . . ?
C6 N1 H1 123(3) . . ?
C4 N2 C14 119.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.4(2) . . ?
N1 C2 C1 118.7(2) . . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 C4 125.8(3) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
N2 C4 C3 121.6(2) . . ?
N2 C4 C5 122.7(2) . . ?
C3 C4 C5 115.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 107.9(2) . . ?
N1 C6 C8 113.8(2) . . ?
C7 C6 C8 110.3(3) . . ?
N1 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C8 C6 H6 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 C6 121.9(2) . . ?
C9 C8 C6 119.1(2) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 120.0(2) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C19 C14 C15 121.2(2) . . ?
C19 C14 N2 119.7(2) . . ?
C15 C14 N2 119.0(2) . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 C20 122.2(3) . . ?
C14 C15 C20 119.9(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.2(3) . . ?
C18 C19 C23 120.6(2) . . ?
C14 C19 C23 121.1(2) . . ?
C15 C20 C22 114.2(2) . . ?
C15 C20 C21 110.3(2) . . ?
C22 C20 C21 109.4(3) . . ?
C15 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 110.0(3) . . ?
C19 C23 C25 113.8(2) . . ?
C24 C23 C25 110.9(3) . . ?
C19 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_Cj1474
_database_code_depnum_ccdc_archive 'CCDC 2047966'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H154 Mg5 N8'
_chemical_formula_weight         1757.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

_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'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.8055(4)
_cell_length_b                   18.0071(4)
_cell_length_c                   19.8803(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5300.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13013
_cell_measurement_theta_min      2.7060
_cell_measurement_theta_max      30.3350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20136
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         25.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4938
_reflns_number_gt                4632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0398P)²+1.4364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4938
_refine_ls_number_parameters     336
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.097
_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 0.60838(4) 0.33494(3) 0.52576(3) 0.01860(16) Uani 1 1 d . . . . .
N1 N 0.71842(11) 0.31748(9) 0.46439(9) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.71703(13) 0.33936(11) 0.39220(10) 0.0216(4) Uani 1 1 d . . . . .
H1A H 0.740225 0.296631 0.365113 0.026 Uiso 1 1 calc R U . . .
H1 H 0.500000 0.2966(18) 0.500000 0.031(9) Uiso 1 2 d S . P . .
Mg2 Mg 0.500000 0.500000 0.500000 0.0198(3) Uani 1 4 d S T P . .
N2 N 0.65692(11) 0.27619(9) 0.60586(9) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.61992(14) 0.35458(12) 0.37064(12) 0.0276(5) Uani 1 1 d . . . . .
H2A H 0.582863 0.310487 0.379208 0.041 Uiso 1 1 calc R U . . .
H2B H 0.618503 0.366384 0.322533 0.041 Uiso 1 1 calc R U . . .
H2C H 0.595982 0.396651 0.396337 0.041 Uiso 1 1 calc R U . . .
C3 C 0.77482(13) 0.40683(11) 0.37641(11) 0.0217(4) Uani 1 1 d . . . . .
C4 C 0.76946(14) 0.46972(12) 0.41649(12) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.730070 0.469810 0.454212 0.032 Uiso 1 1 calc R U . . .
C5 C 0.82033(15) 0.53233(13) 0.40263(13) 0.0314(5) Uani 1 1 d . . . . .
H5 H 0.816083 0.574732 0.430887 0.038 Uiso 1 1 calc R U . . .
C6 C 0.87735(16) 0.53302(13) 0.34757(13) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.912922 0.575631 0.337980 0.042 Uiso 1 1 calc R U . . .
C7 C 0.88211(16) 0.47108(14) 0.30657(12) 0.0348(5) Uani 1 1 d . . . . .
H7 H 0.920336 0.471596 0.268187 0.042 Uiso 1 1 calc R U . . .
C8 C 0.83164(14) 0.40834(13) 0.32099(11) 0.0279(5) Uani 1 1 d . . . . .
H8 H 0.835982 0.365981 0.292680 0.033 Uiso 1 1 calc R U . . .
C9 C 0.79326(13) 0.28684(11) 0.48832(11) 0.0239(5) Uani 1 1 d . . . . .
C10 C 0.87639(16) 0.27911(15) 0.44430(13) 0.0384(6) Uani 1 1 d . . . . .
H10A H 0.860594 0.252046 0.403182 0.058 Uiso 1 1 calc R U . . .
H10B H 0.923200 0.251740 0.468803 0.058 Uiso 1 1 calc R U . . .
H10C H 0.899093 0.328533 0.432479 0.058 Uiso 1 1 calc R U . . .
C11 C 0.80334(13) 0.25873(12) 0.55404(12) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.862825 0.242565 0.564371 0.030 Uiso 1 1 calc R U . . .
C12 C 0.74159(13) 0.25026(11) 0.60701(11) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.77536(14) 0.20858(13) 0.66802(12) 0.0286(5) Uani 1 1 d . . . . .
H13A H 0.782913 0.243241 0.705608 0.043 Uiso 1 1 calc R U . . .
H13B H 0.833531 0.185306 0.657595 0.043 Uiso 1 1 calc R U . . .
H13C H 0.731527 0.170164 0.680424 0.043 Uiso 1 1 calc R U . . .
C14 C 0.60144(13) 0.26200(10) 0.66408(10) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.53955(13) 0.20231(11) 0.66278(11) 0.0227(4) Uani 1 1 d . . . . .
C16 C 0.48792(14) 0.18860(11) 0.72004(11) 0.0261(5) Uani 1 1 d . . . . .
H16 H 0.447276 0.147780 0.720254 0.031 Uiso 1 1 calc R U . . .
C17 C 0.49442(15) 0.23271(12) 0.77619(11) 0.0286(5) Uani 1 1 d . . . . .
H17 H 0.459283 0.221945 0.814963 0.034 Uiso 1 1 calc R U . . .
C18 C 0.55259(15) 0.29306(12) 0.77593(11) 0.0272(5) Uani 1 1 d . . . . .
H18 H 0.555186 0.324484 0.814267 0.033 Uiso 1 1 calc R U . . .
C19 C 0.60724(14) 0.30860(11) 0.72075(11) 0.0237(4) Uani 1 1 d . . . . .
C20 C 0.72690(18) 0.37880(14) 0.78682(14) 0.0398(6) Uani 1 1 d . . . . .
H20A H 0.687383 0.387536 0.825567 0.060 Uiso 1 1 calc R U . . .
H20B H 0.770758 0.419373 0.783224 0.060 Uiso 1 1 calc R U . . .
H20C H 0.758992 0.331662 0.792786 0.060 Uiso 1 1 calc R U . . .
C21 C 0.66999(15) 0.37543(12) 0.72259(12) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.712269 0.371375 0.683534 0.034 Uiso 1 1 calc R U . . .
C22 C 0.61599(19) 0.44740(12) 0.71440(14) 0.0387(6) Uani 1 1 d . . . . .
H22A H 0.583387 0.446346 0.671509 0.058 Uiso 1 1 calc R U . . .
H22B H 0.657334 0.489891 0.715000 0.058 Uiso 1 1 calc R U . . .
H22C H 0.572686 0.452007 0.751447 0.058 Uiso 1 1 calc R U . . .
C23 C 0.52990(14) 0.15239(11) 0.60151(11) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.555653 0.179683 0.562127 0.031 Uiso 1 1 calc R U . . .
C24 C 0.43140(16) 0.13464(14) 0.58520(13) 0.0349(5) Uani 1 1 d . . . . .
H24A H 0.405052 0.105587 0.621979 0.052 Uiso 1 1 calc R U . . .
H24B H 0.428416 0.105937 0.543384 0.052 Uiso 1 1 calc R U . . .
H24C H 0.397542 0.181025 0.579792 0.052 Uiso 1 1 calc R U . . .
C25 C 0.58433(17) 0.08060(13) 0.61005(14) 0.0389(6) Uani 1 1 d . . . . .
H25A H 0.648589 0.092679 0.614560 0.058 Uiso 1 1 calc R U . . .
H25B H 0.575445 0.048810 0.570584 0.058 Uiso 1 1 calc R U . . .
H25C H 0.563774 0.054402 0.650451 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8122(11) 0.0688(11) 0.5071(8) 0.229(12) Uani 0.5 1 d D U P A -1
H26 H 0.789334 0.116615 0.496170 0.274 Uiso 0.5 1 calc R U P A -1
C27 C 0.7690(4) 0.0073(6) 0.4823(4) 0.067(3) Uani 0.5 1 d D U P A -1
H27 H 0.717915 0.011857 0.453749 0.081 Uiso 0.5 1 calc R U P A -1
C28 C 0.8045(4) -0.0657(3) 0.5014(4) 0.063(2) Uani 0.5 1 d D U P A -1
H28 H 0.777765 -0.110078 0.484943 0.075 Uiso 0.5 1 calc R U P A -1
C29 C 0.8796(6) -0.0681(5) 0.5449(4) 0.098(3) Uani 0.5 1 d D . P A -1
H29 H 0.900259 -0.115064 0.560224 0.117 Uiso 0.5 1 calc R U P A -1
C30 C 0.9246(5) -0.0048(5) 0.5665(4) 0.088(3) Uani 0.5 1 d D . P A -1
C31 C 0.8887(6) 0.0635(5) 0.5480(5) 0.094(3) Uani 0.5 1 d D U P A -1
H31 H 0.916792 0.107646 0.563606 0.112 Uiso 0.5 1 calc R U P A -1
C32 C 1.0110(12) -0.0157(15) 0.6069(4) 0.120(7) Uani 0.5 1 d DG U P A -1
H32A H 0.996952 -0.014077 0.655053 0.180 Uiso 0.5 1 calc R U P A -1
H32B H 1.053892 0.023945 0.595928 0.180 Uiso 0.5 1 calc R U P A -1
H32C H 1.037655 -0.063918 0.595697 0.180 Uiso 0.5 1 calc R U P A -1
H2 H 0.4238(14) 0.4352(11) 0.4599(11) 0.019(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0424(18) . ?
Mg1 N1 2.0596(18) . ?
Mg1 Mg1 3.3687(12) 4_656 ?
Mg1 Mg2 3.4163(6) . ?
Mg1 H1 1.820(12) . ?
Mg1 H2 1.89(2) 4_656 ?
N1 C9 1.326(3) . ?
N1 C1 1.489(3) . ?
C1 C3 1.519(3) . ?
C1 C2 1.525(3) . ?
C1 H1A 1.0000 . ?
Mg2 H2 1.81(2) . ?
Mg2 H2 1.81(2) 2_665 ?
Mg2 H2 1.81(2) 3_566 ?
Mg2 H2 1.81(2) 4_656 ?
N2 C12 1.338(3) . ?
N2 C14 1.442(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.387(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.409(3) . ?
C9 C10 1.517(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.403(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.511(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.407(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.393(3) . ?
C15 C23 1.521(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.521(3) . ?
C20 C21 1.531(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.531(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(3) . ?
C23 C25 1.533(3) . ?
C23 H23 1.0000 . ?
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 1.370(12) . ?
C26 C31 1.398(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.466(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(10) . ?
C30 C32 1.522(13) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 95.99(7) . . ?
N2 Mg1 Mg1 124.91(5) . 4_656 ?
N1 Mg1 Mg1 124.99(6) . 4_656 ?
N2 Mg1 Mg2 137.12(5) . . ?
N1 Mg1 Mg2 114.55(5) . . ?
Mg1 Mg1 Mg2 60.461(10) 4_656 . ?
N2 Mg1 H1 109.5(7) . . ?
N1 Mg1 H1 118.2(4) . . ?
Mg1 Mg1 H1 22.3(10) 4_656 . ?
Mg2 Mg1 H1 82.7(10) . . ?
N2 Mg1 H2 117.8(6) . 4_656 ?
N1 Mg1 H2 115.8(6) . 4_656 ?
Mg1 Mg1 H2 78.8(6) 4_656 4_656 ?
Mg2 Mg1 H2 22.0(6) . 4_656 ?
H1 Mg1 H2 100.5(11) . 4_656 ?
C9 N1 C1 117.88(17) . . ?
C9 N1 Mg1 120.80(15) . . ?
C1 N1 Mg1 121.32(12) . . ?
N1 C1 C3 113.79(16) . . ?
N1 C1 C2 109.36(16) . . ?
C3 C1 C2 109.22(17) . . ?
N1 C1 H1A 108.1 . . ?
C3 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
Mg1 Mg2 Mg1 59.08(2) . 4_656 ?
Mg1 Mg2 Mg1 123.97(2) . 3_566 ?
Mg1 Mg2 Mg1 162.76(2) 4_656 3_566 ?
Mg1 Mg2 Mg1 162.76(2) . 2_665 ?
Mg1 Mg2 Mg1 123.97(2) 4_656 2_665 ?
Mg1 Mg2 Mg1 59.08(2) 3_566 2_665 ?
Mg1 Mg2 H2 78.3(7) . . ?
Mg1 Mg2 H2 23.0(7) 4_656 . ?
Mg1 Mg2 H2 142.0(7) 3_566 . ?
Mg1 Mg2 H2 109.5(7) 2_665 . ?
Mg1 Mg2 H2 109.5(7) . 2_665 ?
Mg1 Mg2 H2 142.0(7) 4_656 2_665 ?
Mg1 Mg2 H2 23.0(7) 3_566 2_665 ?
Mg1 Mg2 H2 78.3(7) 2_665 2_665 ?
H2 Mg2 H2 127.7(13) . 2_665 ?
Mg1 Mg2 H2 142.0(7) . 3_566 ?
Mg1 Mg2 H2 109.5(7) 4_656 3_566 ?
Mg1 Mg2 H2 78.3(7) 3_566 3_566 ?
Mg1 Mg2 H2 23.0(7) 2_665 3_566 ?
H2 Mg2 H2 102.8(13) . 3_566 ?
H2 Mg2 H2 99.6(13) 2_665 3_566 ?
Mg1 Mg2 H2 23.0(7) . 4_656 ?
Mg1 Mg2 H2 78.3(7) 4_656 4_656 ?
Mg1 Mg2 H2 109.5(7) 3_566 4_656 ?
Mg1 Mg2 H2 142.0(7) 2_665 4_656 ?
H2 Mg2 H2 99.6(13) . 4_656 ?
H2 Mg2 H2 102.8(13) 2_665 4_656 ?
H2 Mg2 H2 127.7(13) 3_566 4_656 ?
C12 N2 C14 117.27(17) . . ?
C12 N2 Mg1 121.59(14) . . ?
C14 N2 Mg1 121.13(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.38(19) . . ?
C8 C3 C1 121.45(18) . . ?
C4 C3 C1 120.14(18) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.5(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N1 C9 C11 124.79(19) . . ?
N1 C9 C10 120.6(2) . . ?
C11 C9 C10 114.58(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 131.76(19) . . ?
C12 C11 H11 114.1 . . ?
C9 C11 H11 114.1 . . ?
N2 C12 C11 124.05(19) . . ?
N2 C12 C13 119.80(19) . . ?
C11 C12 C13 116.15(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.52(19) . . ?
C19 C14 N2 120.14(17) . . ?
C15 C14 N2 119.31(18) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 C23 119.88(19) . . ?
C14 C15 C23 121.70(18) . . ?
C17 C16 C15 121.54(19) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.40(19) . . ?
C18 C19 C21 119.70(19) . . ?
C14 C19 C21 121.89(19) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C20 112.81(19) . . ?
C19 C21 C22 110.37(18) . . ?
C20 C21 C22 110.0(2) . . ?
C19 C21 H21 107.8 . . ?
C20 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
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 . . ?
C15 C23 C24 112.54(18) . . ?
C15 C23 C25 111.13(18) . . ?
C24 C23 C25 110.43(19) . . ?
C15 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 122.1(15) . . ?
C27 C26 H26 119.0 . . ?
C31 C26 H26 119.0 . . ?
C26 C27 C28 117.7(9) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 117.9(6) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C30 C29 C28 123.0(8) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 117.4(8) . . ?
C31 C30 C32 125.2(12) . . ?
C29 C30 C32 117.4(13) . . ?
C30 C31 C26 121.7(10) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.187
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.030



####################################################################### 
# 
# 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_Cj1473
_database_code_depnum_ccdc_archive 'CCDC 2047965'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H124 Mg2 N4 O4'
_chemical_formula_weight         1590.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.2573(8)
_cell_length_b                   23.7844(17)
_cell_length_c                   14.6312(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.348(2)
_cell_angle_gamma                90
_cell_volume                     4448.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3729
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39019
_diffrn_reflns_av_unetI/netI     0.2251
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.947
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16478
_reflns_number_gt                8393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.992

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16478
_refine_ls_number_parameters     1086
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.984
_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 -0.1023(2) 0.76816(12) -0.3516(2) 0.0258(7) Uani 1 1 d D . . . .
O1 O 0.0571(4) 0.7538(3) -0.3066(4) 0.0360(17) Uani 1 1 d . . . . .
N1 N -0.1386(5) 0.7582(3) -0.4973(5) 0.0308(19) Uani 1 1 d . . . . .
C1 C -0.1507(9) 0.7105(4) -0.5630(8) 0.048(3) Uani 1 1 d . . . . .
H3 H -0.122247 0.721526 -0.617321 0.057 Uiso 1 1 calc R U . . .
H1 H -0.150(5) 0.6975(14) -0.317(5) 0.013(19) Uiso 1 1 d D . . . .
Mg2 Mg -0.16481(19) 0.72585(12) -0.1880(2) 0.0202(6) Uani 1 1 d D . . . .
O2 O -0.3203(4) 0.7473(3) -0.2224(4) 0.0338(16) Uani 1 1 d . . . . .
N2 N -0.1255(5) 0.8435(3) -0.4374(5) 0.0252(17) Uani 1 1 d . . . . .
C2 C -0.0861(10) 0.6607(5) -0.5108(9) 0.065(4) Uani 1 1 d . . . . .
H2A H -0.011398 0.668819 -0.500108 0.097 Uiso 1 1 calc R U . . .
H2B H -0.103892 0.626619 -0.549230 0.097 Uiso 1 1 calc R U . . .
H2C H -0.101926 0.655075 -0.449658 0.097 Uiso 1 1 calc R U . . .
H2 H -0.113(5) 0.7931(16) -0.229(5) 0.02(2) Uiso 1 1 d D . . . .
O3 O 0.3516(11) 0.8128(6) 0.0046(12) 0.181(6) Uani 1 1 d D U . . .
N3 N -0.1078(5) 0.7328(3) -0.0391(5) 0.0213(16) Uani 1 1 d . . . . .
C3 C -0.2612(10) 0.6906(5) -0.6017(8) 0.048(3) Uani 1 1 d . U . . .
O4 O -0.3098(9) 1.2046(5) -0.3467(9) 0.132(4) Uani 1 1 d D U . . .
N4 N -0.1708(5) 0.6528(3) -0.1053(5) 0.0150(15) Uani 1 1 d . . . . .
C4 C -0.3447(8) 0.7148(5) -0.5726(8) 0.056(3) Uani 1 1 d . U . . .
H4 H -0.330284 0.743542 -0.525824 0.067 Uiso 1 1 calc R U . . .
C5 C -0.4493(10) 0.6974(6) -0.6109(10) 0.080(5) Uani 1 1 d . U . . .
H5 H -0.505732 0.712948 -0.590605 0.096 Uiso 1 1 calc R U . . .
C6 C -0.4649(11) 0.6539(6) -0.6842(10) 0.074(4) Uani 1 1 d . U . . .
H6 H -0.533818 0.641304 -0.713803 0.089 Uiso 1 1 calc R U . . .
C7 C -0.3848(14) 0.6317(7) -0.7099(11) 0.089(5) Uani 1 1 d . U . . .
H7 H -0.398178 0.602776 -0.756285 0.106 Uiso 1 1 calc R U . . .
C8 C -0.2848(13) 0.6486(5) -0.6730(9) 0.076(4) Uani 1 1 d . U . . .
H8 H -0.230179 0.632230 -0.694920 0.091 Uiso 1 1 calc R U . . .
C9 C -0.1371(6) 0.8135(4) -0.5170(7) 0.027(2) Uani 1 1 d . . . . .
C10 C -0.1408(7) 0.8361(4) -0.6172(7) 0.030(2) Uani 1 1 d . . . . .
C11 C -0.1445(8) 0.9002(4) -0.6260(7) 0.041(3) Uani 1 1 d . . . . .
H11A H -0.080658 0.916320 -0.584354 0.062 Uiso 1 1 calc R U . . .
H11B H -0.205550 0.914567 -0.607486 0.062 Uiso 1 1 calc R U . . .
H11C H -0.149627 0.910924 -0.691751 0.062 Uiso 1 1 calc R U . . .
C12 C -0.2386(7) 0.8146(4) -0.6918(7) 0.038(3) Uani 1 1 d . . . . .
H12A H -0.247194 0.835792 -0.750852 0.057 Uiso 1 1 calc R U . . .
H12B H -0.300569 0.819900 -0.668149 0.057 Uiso 1 1 calc R U . . .
H12C H -0.230165 0.774604 -0.703775 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0367(7) 0.8185(5) -0.6394(7) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.021583 0.839352 -0.598164 0.062 Uiso 1 1 calc R U . . .
H13B H -0.040716 0.826943 -0.705805 0.062 Uiso 1 1 calc R U . . .
H13C H -0.025444 0.778068 -0.628163 0.062 Uiso 1 1 calc R U . . .
C14 C -0.1258(7) 0.9034(4) -0.4276(6) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.2214(6) 0.9321(4) -0.4329(6) 0.0200(19) Uani 1 1 d . . . . .
C16 C -0.2202(6) 0.9900(4) -0.4217(6) 0.026(2) Uani 1 1 d . . . . .
H16 H -0.284388 1.008958 -0.425884 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1294(6) 1.0212(4) -0.4047(6) 0.026(2) Uani 1 1 d . . . . .
C18 C -0.0359(6) 0.9924(4) -0.3906(6) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.027806 1.012933 -0.373341 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0319(6) 0.9344(4) -0.4009(6) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.0743(6) 0.9057(4) -0.3763(6) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.060740 0.864278 -0.379773 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1307(6) 0.9191(4) -0.2728(7) 0.025(2) Uani 1 1 d . . . . .
C22 C 0.0843(7) 0.9007(4) -0.2034(7) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.023534 0.877781 -0.220418 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1265(8) 0.9158(4) -0.1086(7) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.094397 0.902766 -0.061745 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2124(7) 0.9488(4) -0.0828(7) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.240281 0.958957 -0.018206 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2597(7) 0.9676(4) -0.1510(7) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.320634 0.990389 -0.133532 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2164(6) 0.9527(4) -0.2463(7) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.247811 0.966488 -0.293200 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1436(7) 0.9182(4) -0.4431(7) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.2329(7) 0.8870(5) -0.4354(8) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.250509 0.858647 -0.388147 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2975(8) 0.8957(6) -0.4937(9) 0.065(4) Uani 1 1 d . . . . .
H29 H 0.358238 0.873201 -0.487017 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2733(8) 0.9378(6) -0.5631(9) 0.064(4) Uani 1 1 d . . . . .
H30 H 0.318555 0.945016 -0.602398 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1845(7) 0.9679(6) -0.5734(8) 0.059(4) Uani 1 1 d . . . . .
H31 H 0.166211 0.995414 -0.621975 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1196(7) 0.9592(5) -0.5140(8) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.058381 0.981455 -0.521705 0.059 Uiso 1 1 calc R U . . .
C33 C -0.1322(7) 1.0849(4) -0.3974(7) 0.032(2) Uani 1 1 d . . . . .
H33A H -0.074220 1.097650 -0.344901 0.049 Uiso 1 1 calc R U . . .
H33B H -0.198732 1.096570 -0.385891 0.049 Uiso 1 1 calc R U . . .
H33C H -0.125616 1.101688 -0.456744 0.049 Uiso 1 1 calc R U . . .
C34 C -0.3239(6) 0.8997(4) -0.4438(6) 0.025(2) Uani 1 1 d . . . . .
H34 H -0.304612 0.860258 -0.422434 0.030 Uiso 1 1 calc R U . . .
C35 C -0.3929(6) 0.8963(4) -0.5471(7) 0.029(2) Uani 1 1 d . . . . .
C36 C -0.3979(7) 0.9396(4) -0.6121(7) 0.034(2) Uani 1 1 d . . . . .
H36 H -0.355654 0.972073 -0.594006 0.041 Uiso 1 1 calc R U . . .
C37 C -0.4638(7) 0.9360(5) -0.7028(7) 0.038(3) Uani 1 1 d . . . . .
H37 H -0.466360 0.965592 -0.746944 0.046 Uiso 1 1 calc R U . . .
C38 C -0.5255(7) 0.8892(5) -0.7283(9) 0.050(3) Uani 1 1 d . . . . .
H38 H -0.570774 0.886799 -0.790500 0.060 Uiso 1 1 calc R U . . .
C39 C -0.5232(7) 0.8454(5) -0.6657(8) 0.042(3) Uani 1 1 d . . . . .
H39 H -0.565893 0.813099 -0.684374 0.051 Uiso 1 1 calc R U . . .
C40 C -0.4566(6) 0.8497(4) -0.5740(7) 0.033(2) Uani 1 1 d . . . . .
H40 H -0.455160 0.820359 -0.529720 0.040 Uiso 1 1 calc R U . . .
C41 C -0.3860(6) 0.9235(4) -0.3795(7) 0.025(2) Uani 1 1 d . . . . .
C42 C -0.4669(6) 0.9622(5) -0.4094(8) 0.041(3) Uani 1 1 d . . . . .
H42 H -0.486048 0.973737 -0.473857 0.049 Uiso 1 1 calc R U . . .
C43 C -0.5203(8) 0.9843(5) -0.3480(9) 0.052(3) Uani 1 1 d . . . . .
H43 H -0.575585 1.010392 -0.370443 0.063 Uiso 1 1 calc R U . . .
C44 C -0.4928(7) 0.9683(5) -0.2548(8) 0.046(3) Uani 1 1 d . . . . .
H44 H -0.528777 0.983416 -0.212219 0.055 Uiso 1 1 calc R U . . .
C45 C -0.4139(8) 0.9307(5) -0.2230(8) 0.047(3) Uani 1 1 d . . . . .
H45 H -0.395886 0.919635 -0.158324 0.057 Uiso 1 1 calc R U . . .
C46 C -0.3592(7) 0.9082(5) -0.2835(7) 0.038(3) Uani 1 1 d . . . . .
H46 H -0.303732 0.882431 -0.259835 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1115(7) 0.7397(5) -0.2106(8) 0.046(3) Uani 1 1 d . . . . .
H47A H 0.069832 0.712675 -0.184301 0.055 Uiso 1 1 calc R U . . .
H47B H 0.122721 0.773922 -0.170689 0.055 Uiso 1 1 calc R U . . .
C48 C 0.2145(7) 0.7141(6) -0.2113(8) 0.060(4) Uani 1 1 d D . . . .
H48A H 0.269477 0.723411 -0.152843 0.072 Uiso 1 1 calc R U . A 1
H48B H 0.209368 0.672809 -0.218954 0.072 Uiso 1 1 calc R U . A 1
C49 C 0.2345(10) 0.7420(16) -0.2963(14) 0.071(10) Uani 0.64(5) 1 d D . P B 1
H49A H 0.282854 0.719265 -0.322491 0.085 Uiso 0.64(5) 1 calc R U P B 1
H49B H 0.265129 0.779860 -0.280081 0.085 Uiso 0.64(5) 1 calc R U P B 1
C50 C 0.1286(7) 0.7460(6) -0.3660(8) 0.062(4) Uani 1 1 d D . . . .
H50A H 0.125333 0.778284 -0.409303 0.075 Uiso 1 1 calc R U . B 1
H50B H 0.111984 0.711110 -0.403964 0.075 Uiso 1 1 calc R U . B 1
C51 C -0.0607(6) 0.7745(3) 0.0348(6) 0.025(2) Uani 1 1 d . . . . .
H51 H -0.066425 0.759662 0.097180 0.030 Uiso 1 1 calc R U . . .
C52 C 0.0556(7) 0.7810(4) 0.0397(8) 0.041(3) Uani 1 1 d . . . . .
H52A H 0.091643 0.745219 0.059066 0.061 Uiso 1 1 calc R U . . .
H52B H 0.086363 0.810166 0.086003 0.061 Uiso 1 1 calc R U . . .
H52C H 0.063229 0.791734 -0.022778 0.061 Uiso 1 1 calc R U . . .
C53 C -0.1159(6) 0.8306(4) 0.0177(7) 0.026(2) Uani 1 1 d . . . . .
C54 C -0.1193(8) 0.8617(4) -0.0640(7) 0.036(2) Uani 1 1 d . . . . .
H54 H -0.089924 0.846954 -0.111578 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1657(8) 0.9141(4) -0.0748(8) 0.045(3) Uani 1 1 d . . . . .
H55 H -0.165387 0.936150 -0.128881 0.054 Uiso 1 1 calc R U . . .
C56 C -0.2114(8) 0.9344(4) -0.0097(8) 0.046(3) Uani 1 1 d . . . . .
H56 H -0.245552 0.969814 -0.020217 0.055 Uiso 1 1 calc R U . . .
C57 C -0.2099(8) 0.9050(4) 0.0717(8) 0.045(3) Uani 1 1 d . . . . .
H57 H -0.240504 0.920106 0.118140 0.054 Uiso 1 1 calc R U . . .
C58 C -0.1624(7) 0.8528(4) 0.0836(7) 0.037(2) Uani 1 1 d . . . . .
H58 H -0.161731 0.831664 0.138841 0.045 Uiso 1 1 calc R U . . .
C59 C -0.1345(6) 0.6807(3) -0.0236(6) 0.0190(19) Uani 1 1 d . . . . .
C60 C -0.1422(6) 0.6598(4) 0.0748(6) 0.021(2) Uani 1 1 d . . . . .
C61 C -0.2291(6) 0.6947(4) 0.0988(7) 0.027(2) Uani 1 1 d . . . . .
H61A H -0.234368 0.684792 0.162408 0.041 Uiso 1 1 calc R U . . .
H61B H -0.295878 0.686834 0.052452 0.041 Uiso 1 1 calc R U . . .
H61C H -0.212683 0.734794 0.096914 0.041 Uiso 1 1 calc R U . . .
C62 C -0.0380(6) 0.6638(4) 0.1536(6) 0.027(2) Uani 1 1 d . . . . .
H62A H 0.020892 0.659019 0.125599 0.040 Uiso 1 1 calc R U . . .
H62B H -0.035899 0.634198 0.200710 0.040 Uiso 1 1 calc R U . . .
H62C H -0.033188 0.700652 0.184394 0.040 Uiso 1 1 calc R U . . .
C63 C -0.1763(6) 0.5981(4) 0.0750(6) 0.024(2) Uani 1 1 d . . . . .
H63A H -0.121583 0.573684 0.062936 0.036 Uiso 1 1 calc R U . . .
H63B H -0.241432 0.592333 0.025366 0.036 Uiso 1 1 calc R U . . .
H63C H -0.187472 0.588789 0.136833 0.036 Uiso 1 1 calc R U . . .
C64 C -0.1693(5) 0.5939(3) -0.1198(6) 0.0157(18) Uani 1 1 d . . . . .
C65 C -0.2655(6) 0.5643(4) -0.1550(6) 0.0203(19) Uani 1 1 d . . . . .
C66 C -0.2617(6) 0.5082(3) -0.1760(6) 0.022(2) Uani 1 1 d . . . . .
H66 H -0.325754 0.489058 -0.202103 0.026 Uiso 1 1 calc R U . . .
C67 C -0.1693(6) 0.4779(3) -0.1610(6) 0.0203(19) Uani 1 1 d . . . . .
C68 C -0.0773(6) 0.5084(3) -0.1320(6) 0.0173(18) Uani 1 1 d . . . . .
H68 H -0.012820 0.489184 -0.124155 0.021 Uiso 1 1 calc R U . . .
C69 C -0.0748(5) 0.5650(3) -0.1139(6) 0.0152(18) Uani 1 1 d . . . . .
C70 C 0.0286(5) 0.5964(4) -0.0973(6) 0.0178(18) Uani 1 1 d . . . . .
H70 H 0.009771 0.636961 -0.109034 0.021 Uiso 1 1 calc R U . . .
C71 C 0.0988(6) 0.5935(4) 0.0014(6) 0.023(2) Uani 1 1 d . . . . .
C72 C 0.0908(7) 0.5529(4) 0.0670(7) 0.029(2) Uani 1 1 d . . . . .
H72 H 0.036921 0.525439 0.050936 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1621(7) 0.5522(4) 0.1573(7) 0.034(2) Uani 1 1 d . . . . .
H73 H 0.155650 0.524425 0.202028 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2405(7) 0.5911(5) 0.1814(7) 0.037(3) Uani 1 1 d . . . . .
H74 H 0.288353 0.589708 0.242476 0.044 Uiso 1 1 calc R U . . .
C75 C 0.2511(6) 0.6316(4) 0.1191(7) 0.035(3) Uani 1 1 d . . . . .
H75 H 0.305660 0.658591 0.136335 0.042 Uiso 1 1 calc R U . . .
C76 C 0.1801(6) 0.6330(4) 0.0291(7) 0.031(2) Uani 1 1 d . . . . .
H76 H 0.187159 0.661446 -0.014416 0.037 Uiso 1 1 calc R U . . .
C77 C 0.0822(6) 0.5795(4) -0.1733(6) 0.021(2) Uani 1 1 d . . . . .
C78 C 0.1811(6) 0.5557(4) -0.1533(7) 0.025(2) Uani 1 1 d . . . . .
H78 H 0.218998 0.550643 -0.088941 0.030 Uiso 1 1 calc R U . . .
C79 C 0.2266(7) 0.5390(4) -0.2243(8) 0.031(2) Uani 1 1 d . . . . .
H79 H 0.295210 0.523644 -0.208436 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1714(7) 0.5449(4) -0.3180(7) 0.034(2) Uani 1 1 d . . . . .
H80 H 0.200548 0.532279 -0.367110 0.041 Uiso 1 1 calc R U . . .
C81 C 0.0746(7) 0.5688(4) -0.3395(7) 0.033(2) Uani 1 1 d . . . . .
H81 H 0.037208 0.573722 -0.404060 0.040 Uiso 1 1 calc R U . . .
C82 C 0.0301(6) 0.5862(4) -0.2690(7) 0.030(2) Uani 1 1 d . . . . .
H82 H -0.037274 0.603001 -0.285892 0.036 Uiso 1 1 calc R U . . .
C83 C -0.1693(7) 0.4148(4) -0.1804(7) 0.033(2) Uani 1 1 d . . . . .
H83A H -0.098041 0.402536 -0.177969 0.050 Uiso 1 1 calc R U . . .
H83B H -0.215444 0.406889 -0.243406 0.050 Uiso 1 1 calc R U . . .
H83C H -0.194352 0.394549 -0.132416 0.050 Uiso 1 1 calc R U . . .
C84 C -0.3691(5) 0.5960(4) -0.1710(6) 0.0204(19) Uani 1 1 d . . . . .
H84 H -0.349636 0.636444 -0.158898 0.024 Uiso 1 1 calc R U . . .
C85 C -0.4341(5) 0.5815(3) -0.1038(6) 0.0197(19) Uani 1 1 d . . . . .
C86 C -0.4865(6) 0.6249(4) -0.0718(7) 0.034(2) Uani 1 1 d . . . . .
H86 H -0.479139 0.662212 -0.092147 0.041 Uiso 1 1 calc R U . . .
C87 C -0.5487(7) 0.6153(4) -0.0114(8) 0.041(3) Uani 1 1 d . . . . .
H87 H -0.583534 0.645819 0.008884 0.049 Uiso 1 1 calc R U . . .
C88 C -0.5607(7) 0.5610(4) 0.0200(7) 0.032(2) Uani 1 1 d . . . . .
H88 H -0.601905 0.553912 0.062956 0.038 Uiso 1 1 calc R U . . .
C89 C -0.5106(6) 0.5179(4) -0.0135(7) 0.028(2) Uani 1 1 d . . . . .
H89 H -0.519555 0.480312 0.004789 0.034 Uiso 1 1 calc R U . . .
C90 C -0.4476(6) 0.5285(4) -0.0734(6) 0.021(2) Uani 1 1 d . . . . .
H90 H -0.412762 0.498017 -0.093963 0.026 Uiso 1 1 calc R U . . .
C91 C -0.4306(6) 0.5927(3) -0.2772(6) 0.022(2) Uani 1 1 d . . . . .
C92 C -0.5377(6) 0.5926(4) -0.3045(7) 0.032(2) Uani 1 1 d . . . . .
H92 H -0.575449 0.591426 -0.257715 0.039 Uiso 1 1 calc R U . . .
C93 C -0.5921(7) 0.5943(4) -0.4000(7) 0.041(3) Uani 1 1 d . . . . .
H93 H -0.666360 0.594118 -0.417778 0.049 Uiso 1 1 calc R U . . .
C94 C -0.5389(7) 0.5961(4) -0.4685(7) 0.040(3) Uani 1 1 d . . . . .
H94 H -0.576201 0.598082 -0.533466 0.048 Uiso 1 1 calc R U . . .
C95 C -0.4312(7) 0.5950(4) -0.4429(7) 0.037(2) Uani 1 1 d . . . . .
H95 H -0.393774 0.595466 -0.490004 0.045 Uiso 1 1 calc R U . . .
C96 C -0.3778(6) 0.5932(4) -0.3472(7) 0.032(2) Uani 1 1 d . . . . .
H96 H -0.303550 0.592183 -0.329585 0.038 Uiso 1 1 calc R U . . .
C97 C -0.3871(6) 0.7495(4) -0.3173(7) 0.038(3) Uani 1 1 d . . . . .
H97A H -0.380558 0.714674 -0.352263 0.045 Uiso 1 1 calc R U . . .
H97B H -0.368767 0.782038 -0.352034 0.045 Uiso 1 1 calc R U . . .
C98 C -0.4939(7) 0.7555(7) -0.3067(10) 0.080(5) Uani 1 1 d . . . . .
H98A H -0.534205 0.782334 -0.354191 0.096 Uiso 1 1 calc R U . . .
H98B H -0.530180 0.718702 -0.316629 0.096 Uiso 1 1 calc R U . . .
C99 C -0.4863(8) 0.7762(6) -0.2105(9) 0.068(4) Uani 1 1 d . . . . .
H99A H -0.531370 0.753605 -0.180237 0.082 Uiso 1 1 calc R U . . .
H99B H -0.508459 0.815979 -0.212264 0.082 Uiso 1 1 calc R U . . .
C100 C -0.3756(6) 0.7704(4) -0.1576(7) 0.036(2) Uani 1 1 d . . . . .
H10A H -0.346227 0.807511 -0.133949 0.043 Uiso 1 1 calc R U . . .
H10B H -0.368887 0.744985 -0.102756 0.043 Uiso 1 1 calc R U . . .
C102 C 0.3936(8) 0.7581(4) 0.0171(11) 0.074(5) Uani 1 1 d D . . . .
H10E H 0.408614 0.744398 -0.041889 0.089 Uiso 1 1 calc R U . . .
H10F H 0.344457 0.731674 0.035154 0.089 Uiso 1 1 calc R U . . .
C103 C 0.4910(10) 0.7633(5) 0.0940(10) 0.087(5) Uani 1 1 d D . . . .
H10G H 0.538551 0.731067 0.094549 0.104 Uiso 1 1 calc R U . . .
H10H H 0.476564 0.766553 0.156734 0.104 Uiso 1 1 calc R U . . .
C104 C 0.5349(9) 0.8169(6) 0.0661(10) 0.071(4) Uani 1 1 d D . . . .
H10I H 0.584862 0.808778 0.028138 0.086 Uiso 1 1 calc R U . . .
H10J H 0.571583 0.838465 0.123089 0.086 Uiso 1 1 calc R U . . .
C105 C 0.4422(10) 0.8496(6) 0.0082(10) 0.086(5) Uani 1 1 d D . . . .
H10C H 0.434884 0.885897 0.038928 0.103 Uiso 1 1 calc R U . . .
H10D H 0.449490 0.857025 -0.056361 0.103 Uiso 1 1 calc R U . . .
C106 C -0.2408(12) 1.2361(7) -0.2696(11) 0.120(7) Uani 1 1 d D . . . .
H10O H -0.186681 1.211121 -0.230341 0.144 Uiso 1 1 calc R U . . .
H10P H -0.281227 1.253153 -0.228662 0.144 Uiso 1 1 calc R U . . .
C107 C -0.1922(11) 1.2801(5) -0.3144(9) 0.074(4) Uani 1 1 d D . . . .
H10M H -0.120220 1.288712 -0.276470 0.089 Uiso 1 1 calc R U . . .
H10N H -0.234332 1.314997 -0.324780 0.089 Uiso 1 1 calc R U . . .
C108 C -0.1927(12) 1.2516(7) -0.4068(11) 0.114(6) Uani 1 1 d D U . . .
H10K H -0.184598 1.279510 -0.454545 0.137 Uiso 1 1 calc R U . . .
H10L H -0.135354 1.223750 -0.397483 0.137 Uiso 1 1 calc R U . . .
C109 C -0.2943(11) 1.2239(7) -0.4368(10) 0.099(5) Uani 1 1 d D U . . .
H10Q H -0.292768 1.192019 -0.479858 0.119 Uiso 1 1 calc R U . . .
H10R H -0.349763 1.250629 -0.468748 0.119 Uiso 1 1 calc R U . . .
C49A C 0.215(3) 0.7079(16) -0.3146(12) 0.039(11) Uiso 0.36(5) 1 d D . P B 2
H49C H 0.283083 0.719853 -0.324323 0.047 Uiso 0.36(5) 1 calc R U P B 2
H49D H 0.201251 0.668505 -0.336118 0.047 Uiso 0.36(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 O1 2.069(6) . ?
Mg1 N1 2.071(8) . ?
Mg1 N2 2.163(8) . ?
Mg1 C9 2.577(10) . ?
Mg1 Mg2 2.912(4) . ?
Mg1 H1 1.907(15) . ?
Mg1 H2 1.93(7) . ?
O1 C47 1.438(11) . ?
O1 C50 1.457(11) . ?
N1 C9 1.346(11) . ?
N1 C1 1.469(12) . ?
C1 C3 1.500(15) . ?
C1 C2 1.541(14) . ?
C1 H3 1.0000 . ?
Mg2 O2 2.053(6) . ?
Mg2 N3 2.115(7) . ?
Mg2 N4 2.131(7) . ?
Mg2 C59 2.566(9) . ?
Mg2 H1 2.07(7) . ?
Mg2 H2 1.901(15) . ?
O2 C97 1.437(11) . ?
O2 C100 1.450(10) . ?
N2 C9 1.339(11) . ?
N2 C14 1.431(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C102 1.409(11) . ?
O3 C105 1.476(12) . ?
N3 C59 1.323(10) . ?
N3 C51 1.478(10) . ?
C3 C4 1.410(16) . ?
C3 C8 1.419(16) . ?
O4 C106 1.458(12) . ?
O4 C109 1.461(11) . ?
N4 C59 1.340(10) . ?
N4 C64 1.417(10) . ?
C4 C5 1.413(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.46(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.327(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.353(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.551(12) . ?
C10 C11 1.531(14) . ?
C10 C12 1.544(12) . ?
C10 C13 1.557(12) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.412(11) . ?
C14 C15 1.424(12) . ?
C15 C16 1.386(12) . ?
C15 C34 1.534(11) . ?
C16 C17 1.379(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(12) . ?
C17 C33 1.521(13) . ?
C18 C19 1.389(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.520(11) . ?
C20 C21 1.535(12) . ?
C20 C27 1.537(12) . ?
C20 H20 1.0000 . ?
C21 C26 1.361(11) . ?
C21 C22 1.389(12) . ?
C22 C23 1.398(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.351(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.375(13) . ?
C27 C32 1.399(14) . ?
C28 C29 1.376(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C41 1.515(12) . ?
C34 C35 1.548(12) . ?
C34 H34 1.0000 . ?
C35 C40 1.385(12) . ?
C35 C36 1.391(13) . ?
C36 C37 1.385(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.392(13) . ?
C41 C46 1.403(13) . ?
C42 C43 1.387(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.497(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(12) . ?
C48 C49A 1.521(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.504(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C49A 1.498(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C53 1.511(12) . ?
C51 C52 1.532(11) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.379(12) . ?
C53 C54 1.397(12) . ?
C54 C55 1.381(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.346(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.552(11) . ?
C60 C61 1.535(11) . ?
C60 C63 1.537(12) . ?
C60 C62 1.550(11) . ?
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 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.412(10) . ?
C64 C65 1.428(11) . ?
C65 C66 1.375(11) . ?
C65 C84 1.529(11) . ?
C66 C67 1.388(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(11) . ?
C67 C83 1.526(11) . ?
C68 C69 1.369(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.523(10) . ?
C70 C71 1.498(11) . ?
C70 C77 1.524(11) . ?
C70 H70 1.0000 . ?
C71 C72 1.385(12) . ?
C71 C76 1.407(12) . ?
C72 C73 1.407(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.365(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.359(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.402(13) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.386(11) . ?
C77 C82 1.397(12) . ?
C78 C79 1.391(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.362(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.380(12) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.509(11) . ?
C84 C91 1.553(11) . ?
C84 H84 1.0000 . ?
C85 C90 1.365(11) . ?
C85 C86 1.392(11) . ?
C86 C87 1.377(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.394(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.385(12) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.370(10) . ?
C91 C96 1.385(12) . ?
C92 C93 1.393(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.369(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(12) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.471(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.470(16) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.473(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C102 C103 1.476(11) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.502(11) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.511(11) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C106 C107 1.470(12) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C108 1.512(12) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 C109 1.458(12) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 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
O1 Mg1 N1 104.4(3) . . ?
O1 Mg1 N2 107.4(3) . . ?
N1 Mg1 N2 62.5(3) . . ?
O1 Mg1 C9 106.4(3) . . ?
N1 Mg1 C9 31.3(3) . . ?
N2 Mg1 C9 31.3(3) . . ?
O1 Mg1 Mg2 99.8(2) . . ?
N1 Mg1 Mg2 140.1(2) . . ?
N2 Mg1 Mg2 137.4(2) . . ?
C9 Mg1 Mg2 153.8(2) . . ?
O1 Mg1 H1 99(2) . . ?
N1 Mg1 H1 100(2) . . ?
N2 Mg1 H1 151(2) . . ?
C9 Mg1 H1 129(2) . . ?
Mg2 Mg1 H1 45(2) . . ?
O1 Mg1 H2 94.2(19) . . ?
N1 Mg1 H2 159.8(19) . . ?
N2 Mg1 H2 104.6(11) . . ?
C9 Mg1 H2 134.9(13) . . ?
Mg2 Mg1 H2 40.2(5) . . ?
H1 Mg1 H2 85(2) . . ?
C47 O1 C50 108.4(7) . . ?
C47 O1 Mg1 123.7(5) . . ?
C50 O1 Mg1 127.1(6) . . ?
C9 N1 C1 128.3(8) . . ?
C9 N1 Mg1 95.5(6) . . ?
C1 N1 Mg1 135.9(6) . . ?
N1 C1 C3 114.6(8) . . ?
N1 C1 C2 108.6(9) . . ?
C3 C1 C2 107.7(10) . . ?
N1 C1 H3 108.6 . . ?
C3 C1 H3 108.6 . . ?
C2 C1 H3 108.6 . . ?
O2 Mg2 N3 107.2(3) . . ?
O2 Mg2 N4 99.0(3) . . ?
N3 Mg2 N4 62.3(3) . . ?
O2 Mg2 C59 103.4(3) . . ?
N3 Mg2 C59 31.0(2) . . ?
N4 Mg2 C59 31.5(2) . . ?
O2 Mg2 Mg1 101.5(2) . . ?
N3 Mg2 Mg1 135.9(2) . . ?
N4 Mg2 Mg1 144.1(2) . . ?
C59 Mg2 Mg1 155.07(19) . . ?
O2 Mg2 H1 101.0(18) . . ?
N3 Mg2 H1 150.8(18) . . ?
N4 Mg2 H1 106.3(7) . . ?
C59 Mg2 H1 133.8(11) . . ?
Mg1 Mg2 H1 40.8(4) . . ?
O2 Mg2 H2 98(2) . . ?
N3 Mg2 H2 101(2) . . ?
N4 Mg2 H2 159(2) . . ?
C59 Mg2 H2 132(2) . . ?
Mg1 Mg2 H2 41(2) . . ?
H1 Mg2 H2 82(2) . . ?
C97 O2 C100 109.2(6) . . ?
C97 O2 Mg2 124.6(5) . . ?
C100 O2 Mg2 125.6(5) . . ?
C9 N2 C14 128.0(8) . . ?
C9 N2 Mg1 91.7(6) . . ?
C14 N2 Mg1 140.3(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C102 O3 C105 104.6(12) . . ?
C59 N3 C51 125.7(7) . . ?
C59 N3 Mg2 93.7(5) . . ?
C51 N3 Mg2 140.5(5) . . ?
C4 C3 C8 118.1(11) . . ?
C4 C3 C1 121.6(10) . . ?
C8 C3 C1 120.2(11) . . ?
C106 O4 C109 109.1(11) . . ?
C59 N4 C64 127.4(7) . . ?
C59 N4 Mg2 92.5(5) . . ?
C64 N4 Mg2 135.7(5) . . ?
C3 C4 C5 121.8(13) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 115.6(14) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C7 C6 C5 121.3(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.8(16) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C3 120.3(15) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
N2 C9 N1 109.8(8) . . ?
N2 C9 C10 127.2(8) . . ?
N1 C9 C10 122.9(8) . . ?
N2 C9 Mg1 57.0(5) . . ?
N1 C9 Mg1 53.1(5) . . ?
C10 C9 Mg1 170.5(6) . . ?
C11 C10 C12 105.5(8) . . ?
C11 C10 C9 114.7(8) . . ?
C12 C10 C9 111.4(7) . . ?
C11 C10 C13 105.1(8) . . ?
C12 C10 C13 112.8(8) . . ?
C9 C10 C13 107.2(8) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.0(8) . . ?
C19 C14 N2 121.5(8) . . ?
C15 C14 N2 120.0(7) . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 C34 119.6(7) . . ?
C14 C15 C34 121.0(8) . . ?
C17 C16 C15 122.5(8) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 117.8(9) . . ?
C16 C17 C33 120.8(8) . . ?
C18 C17 C33 121.4(8) . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 119.6(8) . . ?
C18 C19 C20 118.7(7) . . ?
C14 C19 C20 121.6(8) . . ?
C19 C20 C21 108.6(7) . . ?
C19 C20 C27 115.8(8) . . ?
C21 C20 C27 111.8(7) . . ?
C19 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C27 C20 H20 106.8 . . ?
C26 C21 C22 118.3(9) . . ?
C26 C21 C20 123.7(8) . . ?
C22 C21 C20 117.5(7) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.9(9) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.6(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.3(9) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.4(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 117.3(9) . . ?
C28 C27 C20 119.3(9) . . ?
C32 C27 C20 123.3(8) . . ?
C27 C28 C29 122.1(12) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C30 119.7(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.0(10) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 121.2(12) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 120.6(11) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C34 C15 111.0(7) . . ?
C41 C34 C35 110.4(7) . . ?
C15 C34 C35 114.0(7) . . ?
C41 C34 H34 107.0 . . ?
C15 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C40 C35 C36 118.8(9) . . ?
C40 C35 C34 118.5(9) . . ?
C36 C35 C34 122.6(8) . . ?
C37 C36 C35 120.9(9) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.3(11) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 121.6(10) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 118.5(10) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C35 C40 C39 120.9(10) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C46 117.1(9) . . ?
C42 C41 C34 123.5(9) . . ?
C46 C41 C34 119.3(8) . . ?
C43 C42 C41 122.0(10) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 119.5(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 120.1(10) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 121.2(11) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.1(10) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O1 C47 C48 108.1(8) . . ?
O1 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O1 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 100.9(11) . . ?
C47 C48 C49A 106.9(11) . . ?
C49 C48 H48A 111.6 . . ?
C47 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C47 C48 H48B 111.6 . . ?
H48A C48 H48B 109.4 . . ?
C48 C49 C50 104.6(11) . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
O1 C50 C49A 108.1(12) . . ?
O1 C50 C49 104.0(10) . . ?
O1 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
O1 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
N3 C51 C53 112.3(7) . . ?
N3 C51 C52 109.1(7) . . ?
C53 C51 C52 110.9(7) . . ?
N3 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
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 . . ?
C58 C53 C54 118.5(9) . . ?
C58 C53 C51 120.7(9) . . ?
C54 C53 C51 120.9(8) . . ?
C55 C54 C53 119.2(9) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C54 120.8(10) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 121.6(10) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 117.9(10) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C53 C58 C57 121.9(10) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
N3 C59 N4 111.1(7) . . ?
N3 C59 C60 123.0(7) . . ?
N4 C59 C60 124.9(7) . . ?
N3 C59 Mg2 55.3(4) . . ?
N4 C59 Mg2 56.1(4) . . ?
C60 C59 Mg2 166.2(5) . . ?
C61 C60 C63 106.1(6) . . ?
C61 C60 C62 111.8(7) . . ?
C63 C60 C62 105.1(7) . . ?
C61 C60 C59 106.1(7) . . ?
C63 C60 C59 113.6(7) . . ?
C62 C60 C59 114.0(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 N4 121.4(6) . . ?
C69 C64 C65 118.3(7) . . ?
N4 C64 C65 119.6(7) . . ?
C66 C65 C64 118.5(7) . . ?
C66 C65 C84 121.9(7) . . ?
C64 C65 C84 119.5(7) . . ?
C65 C66 C67 123.5(8) . . ?
C65 C66 H66 118.2 . . ?
C67 C66 H66 118.2 . . ?
C68 C67 C66 116.3(7) . . ?
C68 C67 C83 122.0(7) . . ?
C66 C67 C83 121.6(7) . . ?
C69 C68 C67 123.3(7) . . ?
C69 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
C68 C69 C64 119.4(7) . . ?
C68 C69 C70 119.2(7) . . ?
C64 C69 C70 121.1(7) . . ?
C71 C70 C69 115.7(7) . . ?
C71 C70 C77 113.6(6) . . ?
C69 C70 C77 109.1(6) . . ?
C71 C70 H70 105.8 . . ?
C69 C70 H70 105.8 . . ?
C77 C70 H70 105.8 . . ?
C72 C71 C76 117.4(8) . . ?
C72 C71 C70 123.9(8) . . ?
C76 C71 C70 118.7(8) . . ?
C71 C72 C73 120.2(9) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.7(10) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 120.9(9) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 119.0(9) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C75 C76 C71 121.8(9) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C78 C77 C82 116.6(8) . . ?
C78 C77 C70 123.4(8) . . ?
C82 C77 C70 119.9(7) . . ?
C77 C78 C79 122.1(9) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C80 C79 C78 119.5(8) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 C79 119.5(9) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 121.0(9) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 121.3(8) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C67 C83 H83A 109.5 . . ?
C67 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C67 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C65 115.6(7) . . ?
C85 C84 C91 113.6(6) . . ?
C65 C84 C91 110.0(7) . . ?
C85 C84 H84 105.5 . . ?
C65 C84 H84 105.5 . . ?
C91 C84 H84 105.5 . . ?
C90 C85 C86 117.0(8) . . ?
C90 C85 C84 124.7(7) . . ?
C86 C85 C84 118.2(8) . . ?
C87 C86 C85 122.0(9) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 120.4(9) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C89 C88 C87 117.5(8) . . ?
C89 C88 H88 121.2 . . ?
C87 C88 H88 121.2 . . ?
C88 C89 C90 121.2(9) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C89 121.8(8) . . ?
C85 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C92 C91 C96 118.1(8) . . ?
C92 C91 C84 121.4(8) . . ?
C96 C91 C84 120.3(7) . . ?
C91 C92 C93 121.0(9) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 120.3(8) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.9(9) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C96 119.2(9) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C91 C96 C95 121.5(8) . . ?
C91 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
O2 C97 C98 105.4(9) . . ?
O2 C97 H97A 110.7 . . ?
C98 C97 H97A 110.7 . . ?
O2 C97 H97B 110.7 . . ?
C98 C97 H97B 110.7 . . ?
H97A C97 H97B 108.8 . . ?
C99 C98 C97 108.0(9) . . ?
C99 C98 H98A 110.1 . . ?
C97 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
C97 C98 H98B 110.1 . . ?
H98A C98 H98B 108.4 . . ?
C98 C99 C100 106.1(9) . . ?
C98 C99 H99A 110.5 . . ?
C100 C99 H99A 110.5 . . ?
C98 C99 H99B 110.5 . . ?
C100 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
O2 C100 C99 107.3(9) . . ?
O2 C100 H10A 110.2 . . ?
C99 C100 H10A 110.2 . . ?
O2 C100 H10B 110.2 . . ?
C99 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
O3 C102 C103 104.9(10) . . ?
O3 C102 H10E 110.8 . . ?
C103 C102 H10E 110.8 . . ?
O3 C102 H10F 110.8 . . ?
C103 C102 H10F 110.8 . . ?
H10E C102 H10F 108.8 . . ?
C102 C103 C104 100.8(10) . . ?
C102 C103 H10G 111.6 . . ?
C104 C103 H10G 111.6 . . ?
C102 C103 H10H 111.6 . . ?
C104 C103 H10H 111.6 . . ?
H10G C103 H10H 109.4 . . ?
C103 C104 C105 105.9(10) . . ?
C103 C104 H10I 110.6 . . ?
C105 C104 H10I 110.6 . . ?
C103 C104 H10J 110.6 . . ?
C105 C104 H10J 110.6 . . ?
H10I C104 H10J 108.7 . . ?
O3 C105 C104 104.4(11) . . ?
O3 C105 H10C 110.9 . . ?
C104 C105 H10C 110.9 . . ?
O3 C105 H10D 110.9 . . ?
C104 C105 H10D 110.9 . . ?
H10C C105 H10D 108.9 . . ?
O4 C106 C107 106.3(12) . . ?
O4 C106 H10O 110.5 . . ?
C107 C106 H10O 110.5 . . ?
O4 C106 H10P 110.5 . . ?
C107 C106 H10P 110.5 . . ?
H10O C106 H10P 108.7 . . ?
C106 C107 C108 100.4(12) . . ?
C106 C107 H10M 111.7 . . ?
C108 C107 H10M 111.7 . . ?
C106 C107 H10N 111.7 . . ?
C108 C107 H10N 111.7 . . ?
H10M C107 H10N 109.5 . . ?
C109 C108 C107 104.9(12) . . ?
C109 C108 H10K 110.8 . . ?
C107 C108 H10K 110.8 . . ?
C109 C108 H10L 110.8 . . ?
C107 C108 H10L 110.8 . . ?
H10K C108 H10L 108.9 . . ?
C108 C109 O4 102.1(12) . . ?
C108 C109 H10Q 111.3 . . ?
O4 C109 H10Q 111.3 . . ?
C108 C109 H10R 111.3 . . ?
O4 C109 H10R 111.3 . . ?
H10Q C109 H10R 109.2 . . ?
C50 C49A C48 103.6(12) . . ?
C50 C49A H49C 111.0 . . ?
C48 C49A H49C 111.0 . . ?
C50 C49A H49D 111.0 . . ?
C48 C49A H49D 111.0 . . ?
H49C C49A H49D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C3 -93.0(11) . . . . ?
Mg1 N1 C1 C3 95.7(10) . . . . ?
C9 N1 C1 C2 146.6(9) . . . . ?
Mg1 N1 C1 C2 -24.7(13) . . . . ?
N1 C1 C3 C4 -2.9(15) . . . . ?
C2 C1 C3 C4 118.1(11) . . . . ?
N1 C1 C3 C8 173.7(10) . . . . ?
C2 C1 C3 C8 -65.4(13) . . . . ?
C8 C3 C4 C5 1.3(16) . . . . ?
C1 C3 C4 C5 178.0(10) . . . . ?
C3 C4 C5 C6 -1.4(16) . . . . ?
C4 C5 C6 C7 1.7(18) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C3 2(2) . . . . ?
C4 C3 C8 C7 -1.4(17) . . . . ?
C1 C3 C8 C7 -178.1(11) . . . . ?
C14 N2 C9 N1 -176.2(7) . . . . ?
Mg1 N2 C9 N1 6.3(7) . . . . ?
C14 N2 C9 C10 7.9(14) . . . . ?
Mg1 N2 C9 C10 -169.6(8) . . . . ?
C14 N2 C9 Mg1 177.5(9) . . . . ?
C1 N1 C9 N2 179.4(8) . . . . ?
Mg1 N1 C9 N2 -6.6(7) . . . . ?
C1 N1 C9 C10 -4.5(13) . . . . ?
Mg1 N1 C9 C10 169.5(7) . . . . ?
C1 N1 C9 Mg1 -173.9(10) . . . . ?
N2 C9 C10 C11 -7.8(13) . . . . ?
N1 C9 C10 C11 176.8(8) . . . . ?
N2 C9 C10 C12 -127.6(9) . . . . ?
N1 C9 C10 C12 57.0(11) . . . . ?
N2 C9 C10 C13 108.5(10) . . . . ?
N1 C9 C10 C13 -66.9(11) . . . . ?
C9 N2 C14 C19 -97.6(11) . . . . ?
Mg1 N2 C14 C19 78.5(11) . . . . ?
C9 N2 C14 C15 90.5(11) . . . . ?
Mg1 N2 C14 C15 -93.4(10) . . . . ?
C19 C14 C15 C16 6.8(13) . . . . ?
N2 C14 C15 C16 178.9(8) . . . . ?
C19 C14 C15 C34 -169.0(8) . . . . ?
N2 C14 C15 C34 3.2(13) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C34 C15 C16 C17 175.2(8) . . . . ?
C15 C16 C17 C18 -5.5(14) . . . . ?
C15 C16 C17 C33 177.1(8) . . . . ?
C16 C17 C18 C19 5.5(13) . . . . ?
C33 C17 C18 C19 -177.2(8) . . . . ?
C17 C18 C19 C14 0.7(13) . . . . ?
C17 C18 C19 C20 -175.1(8) . . . . ?
C15 C14 C19 C18 -6.8(13) . . . . ?
N2 C14 C19 C18 -178.9(8) . . . . ?
C15 C14 C19 C20 168.9(8) . . . . ?
N2 C14 C19 C20 -3.2(13) . . . . ?
C18 C19 C20 C21 57.8(11) . . . . ?
C14 C19 C20 C21 -118.0(9) . . . . ?
C18 C19 C20 C27 -68.8(11) . . . . ?
C14 C19 C20 C27 115.4(9) . . . . ?
C19 C20 C21 C26 -110.6(9) . . . . ?
C27 C20 C21 C26 18.3(12) . . . . ?
C19 C20 C21 C22 62.0(11) . . . . ?
C27 C20 C21 C22 -169.1(8) . . . . ?
C26 C21 C22 C23 -1.2(14) . . . . ?
C20 C21 C22 C23 -174.3(8) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C23 C24 C25 -0.3(15) . . . . ?
C23 C24 C25 C26 0.9(15) . . . . ?
C22 C21 C26 C25 1.8(14) . . . . ?
C20 C21 C26 C25 174.4(9) . . . . ?
C24 C25 C26 C21 -1.6(15) . . . . ?
C19 C20 C27 C28 -169.4(9) . . . . ?
C21 C20 C27 C28 65.6(12) . . . . ?
C19 C20 C27 C32 9.1(13) . . . . ?
C21 C20 C27 C32 -115.9(10) . . . . ?
C32 C27 C28 C29 0.6(16) . . . . ?
C20 C27 C28 C29 179.2(10) . . . . ?
C27 C28 C29 C30 0.6(19) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 2.5(19) . . . . ?
C30 C31 C32 C27 -1.3(17) . . . . ?
C28 C27 C32 C31 -0.3(15) . . . . ?
C20 C27 C32 C31 -178.8(10) . . . . ?
C16 C15 C34 C41 -38.9(11) . . . . ?
C14 C15 C34 C41 136.8(9) . . . . ?
C16 C15 C34 C35 86.5(10) . . . . ?
C14 C15 C34 C35 -97.8(10) . . . . ?
C41 C34 C35 C40 -84.3(10) . . . . ?
C15 C34 C35 C40 149.9(8) . . . . ?
C41 C34 C35 C36 91.7(10) . . . . ?
C15 C34 C35 C36 -34.0(11) . . . . ?
C40 C35 C36 C37 -1.3(13) . . . . ?
C34 C35 C36 C37 -177.3(8) . . . . ?
C35 C36 C37 C38 0.6(14) . . . . ?
C36 C37 C38 C39 -0.2(15) . . . . ?
C37 C38 C39 C40 0.5(15) . . . . ?
C36 C35 C40 C39 1.6(13) . . . . ?
C34 C35 C40 C39 177.8(8) . . . . ?
C38 C39 C40 C35 -1.2(14) . . . . ?
C15 C34 C41 C42 96.7(10) . . . . ?
C35 C34 C41 C42 -30.7(12) . . . . ?
C15 C34 C41 C46 -80.7(10) . . . . ?
C35 C34 C41 C46 151.9(8) . . . . ?
C46 C41 C42 C43 -0.8(14) . . . . ?
C34 C41 C42 C43 -178.3(9) . . . . ?
C41 C42 C43 C44 0.5(16) . . . . ?
C42 C43 C44 C45 -0.3(16) . . . . ?
C43 C44 C45 C46 0.5(16) . . . . ?
C44 C45 C46 C41 -0.9(15) . . . . ?
C42 C41 C46 C45 1.0(13) . . . . ?
C34 C41 C46 C45 178.6(9) . . . . ?
C50 O1 C47 C48 -8.6(12) . . . . ?
Mg1 O1 C47 C48 161.4(7) . . . . ?
O1 C47 C48 C49 28.4(18) . . . . ?
O1 C47 C48 C49A -6(2) . . . . ?
C47 C48 C49 C50 -37(2) . . . . ?
C47 O1 C50 C49A 20(2) . . . . ?
Mg1 O1 C50 C49A -149.6(18) . . . . ?
C47 O1 C50 C49 -14.9(17) . . . . ?
Mg1 O1 C50 C49 175.4(15) . . . . ?
C48 C49 C50 O1 33(2) . . . . ?
C59 N3 C51 C53 -131.0(8) . . . . ?
Mg2 N3 C51 C53 44.4(11) . . . . ?
C59 N3 C51 C52 105.7(9) . . . . ?
Mg2 N3 C51 C52 -78.9(10) . . . . ?
N3 C51 C53 C58 119.7(9) . . . . ?
C52 C51 C53 C58 -118.0(9) . . . . ?
N3 C51 C53 C54 -61.6(10) . . . . ?
C52 C51 C53 C54 60.7(11) . . . . ?
C58 C53 C54 C55 2.0(14) . . . . ?
C51 C53 C54 C55 -176.7(8) . . . . ?
C53 C54 C55 C56 -2.8(15) . . . . ?
C54 C55 C56 C57 2.8(17) . . . . ?
C55 C56 C57 C58 -1.9(16) . . . . ?
C54 C53 C58 C57 -1.2(14) . . . . ?
C51 C53 C58 C57 177.5(9) . . . . ?
C56 C57 C58 C53 1.1(15) . . . . ?
C51 N3 C59 N4 -177.2(7) . . . . ?
Mg2 N3 C59 N4 5.7(6) . . . . ?
C51 N3 C59 C60 13.6(11) . . . . ?
Mg2 N3 C59 C60 -163.5(6) . . . . ?
C51 N3 C59 Mg2 177.1(8) . . . . ?
C64 N4 C59 N3 153.7(7) . . . . ?
Mg2 N4 C59 N3 -5.6(6) . . . . ?
C64 N4 C59 C60 -37.4(11) . . . . ?
Mg2 N4 C59 C60 163.3(7) . . . . ?
C64 N4 C59 Mg2 159.3(8) . . . . ?
N3 C59 C60 C61 63.0(9) . . . . ?
N4 C59 C60 C61 -104.7(9) . . . . ?
Mg2 C59 C60 C61 -16(3) . . . . ?
N3 C59 C60 C63 179.1(7) . . . . ?
N4 C59 C60 C63 11.4(11) . . . . ?
Mg2 C59 C60 C63 101(2) . . . . ?
N3 C59 C60 C62 -60.5(10) . . . . ?
N4 C59 C60 C62 131.8(8) . . . . ?
Mg2 C59 C60 C62 -139(2) . . . . ?
C59 N4 C64 C69 -70.0(10) . . . . ?
Mg2 N4 C64 C69 79.7(10) . . . . ?
C59 N4 C64 C65 119.6(8) . . . . ?
Mg2 N4 C64 C65 -90.7(8) . . . . ?
C69 C64 C65 C66 4.0(11) . . . . ?
N4 C64 C65 C66 174.6(8) . . . . ?
C69 C64 C65 C84 -174.2(7) . . . . ?
N4 C64 C65 C84 -3.5(11) . . . . ?
C64 C65 C66 C67 2.9(13) . . . . ?
C84 C65 C66 C67 -179.0(8) . . . . ?
C65 C66 C67 C68 -6.3(13) . . . . ?
C65 C66 C67 C83 176.6(9) . . . . ?
C66 C67 C68 C69 3.0(12) . . . . ?
C83 C67 C68 C69 -179.9(8) . . . . ?
C67 C68 C69 C64 3.6(12) . . . . ?
C67 C68 C69 C70 -170.6(7) . . . . ?
N4 C64 C69 C68 -177.6(7) . . . . ?
C65 C64 C69 C68 -7.1(11) . . . . ?
N4 C64 C69 C70 -3.5(11) . . . . ?
C65 C64 C69 C70 167.0(7) . . . . ?
C68 C69 C70 C71 -83.1(9) . . . . ?
C64 C69 C70 C71 102.8(9) . . . . ?
C68 C69 C70 C77 46.5(10) . . . . ?
C64 C69 C70 C77 -127.6(8) . . . . ?
C69 C70 C71 C72 19.5(11) . . . . ?
C77 C70 C71 C72 -107.9(9) . . . . ?
C69 C70 C71 C76 -162.6(7) . . . . ?
C77 C70 C71 C76 70.0(10) . . . . ?
C76 C71 C72 C73 0.1(12) . . . . ?
C70 C71 C72 C73 178.0(8) . . . . ?
C71 C72 C73 C74 -0.5(13) . . . . ?
C72 C73 C74 C75 0.6(14) . . . . ?
C73 C74 C75 C76 -0.2(14) . . . . ?
C74 C75 C76 C71 -0.3(13) . . . . ?
C72 C71 C76 C75 0.3(12) . . . . ?
C70 C71 C76 C75 -177.7(8) . . . . ?
C71 C70 C77 C78 9.1(12) . . . . ?
C69 C70 C77 C78 -121.7(8) . . . . ?
C71 C70 C77 C82 -172.8(8) . . . . ?
C69 C70 C77 C82 56.5(10) . . . . ?
C82 C77 C78 C79 -0.3(13) . . . . ?
C70 C77 C78 C79 177.9(8) . . . . ?
C77 C78 C79 C80 -1.5(13) . . . . ?
C78 C79 C80 C81 2.4(14) . . . . ?
C79 C80 C81 C82 -1.5(14) . . . . ?
C80 C81 C82 C77 -0.4(14) . . . . ?
C78 C77 C82 C81 1.3(13) . . . . ?
C70 C77 C82 C81 -177.0(8) . . . . ?
C66 C65 C84 C85 71.5(11) . . . . ?
C64 C65 C84 C85 -110.4(8) . . . . ?
C66 C65 C84 C91 -58.9(10) . . . . ?
C64 C65 C84 C91 119.2(8) . . . . ?
C65 C84 C85 C90 -40.7(11) . . . . ?
C91 C84 C85 C90 87.8(10) . . . . ?
C65 C84 C85 C86 140.9(8) . . . . ?
C91 C84 C85 C86 -90.5(9) . . . . ?
C90 C85 C86 C87 0.6(13) . . . . ?
C84 C85 C86 C87 179.0(9) . . . . ?
C85 C86 C87 C88 0.2(15) . . . . ?
C86 C87 C88 C89 -1.7(15) . . . . ?
C87 C88 C89 C90 2.3(14) . . . . ?
C86 C85 C90 C89 0.1(12) . . . . ?
C84 C85 C90 C89 -178.3(8) . . . . ?
C88 C89 C90 C85 -1.6(13) . . . . ?
C85 C84 C91 C92 17.3(11) . . . . ?
C65 C84 C91 C92 148.8(8) . . . . ?
C85 C84 C91 C96 -166.5(8) . . . . ?
C65 C84 C91 C96 -35.0(11) . . . . ?
C96 C91 C92 C93 -1.5(14) . . . . ?
C84 C91 C92 C93 174.8(9) . . . . ?
C91 C92 C93 C94 -0.1(15) . . . . ?
C92 C93 C94 C95 1.5(16) . . . . ?
C93 C94 C95 C96 -1.3(16) . . . . ?
C92 C91 C96 C95 1.7(14) . . . . ?
C84 C91 C96 C95 -174.6(9) . . . . ?
C94 C95 C96 C91 -0.4(15) . . . . ?
C100 O2 C97 C98 -19.3(11) . . . . ?
Mg2 O2 C97 C98 169.1(8) . . . . ?
O2 C97 C98 C99 19.5(14) . . . . ?
C97 C98 C99 C100 -12.4(16) . . . . ?
C97 O2 C100 C99 11.9(11) . . . . ?
Mg2 O2 C100 C99 -176.6(7) . . . . ?
C98 C99 C100 O2 0.5(14) . . . . ?
C105 O3 C102 C103 43.2(16) . . . . ?
O3 C102 C103 C104 -42.5(15) . . . . ?
C102 C103 C104 C105 25.4(13) . . . . ?
C102 O3 C105 C104 -25.5(16) . . . . ?
C103 C104 C105 O3 -1.0(15) . . . . ?
C109 O4 C106 C107 6.9(18) . . . . ?
O4 C106 C107 C108 -28.8(17) . . . . ?
C106 C107 C108 C109 41.5(17) . . . . ?
C107 C108 C109 O4 -37.3(18) . . . . ?
C106 O4 C109 C108 19.0(18) . . . . ?
O1 C50 C49A C48 -23(3) . . . . ?
C47 C48 C49A C50 17(3) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_Cj1477
_database_code_depnum_ccdc_archive 'CCDC 2047968'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 Mg2 N4'
_chemical_formula_weight         771.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   9.34820(10)
_cell_length_b                   11.4823(2)
_cell_length_c                   12.0801(2)
_cell_angle_alpha                109.948(2)
_cell_angle_beta                 97.6830(10)
_cell_angle_gamma                99.6260(10)
_cell_volume                     1175.98(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24580
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      31.1430

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             418
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35181
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             8512
_reflns_number_gt                8279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.937

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0473P)²+0.1623P] 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_abs_structure_details 
;
 Flack x determined using 3849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8512
_refine_ls_number_parameters     519
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.96058(6) 0.35127(6) 0.23770(5) 0.01805(15) Uani 1 1 d . . . . .
N1 N 0.98127(18) 0.23526(15) 0.33266(14) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.8580(2) 0.12008(17) 0.28794(17) 0.0191(4) Uani 1 1 d . . . . .
H1 H 0.788146 0.133162 0.225277 0.023 Uiso 1 1 calc R U . . .
Mg2 Mg 0.75106(6) 0.34275(5) 0.03869(5) 0.01799(15) Uani 1 1 d . . . . .
N2 N 1.14243(17) 0.48585(15) 0.34986(14) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.9069(2) -0.00055(19) 0.2191(2) 0.0283(5) Uani 1 1 d . . . . .
H2A H 0.966644 -0.025894 0.276206 0.042 Uiso 1 1 calc R U . . .
H2B H 0.966082 0.016285 0.162853 0.042 Uiso 1 1 calc R U . . .
H2C H 0.819208 -0.069209 0.174331 0.042 Uiso 1 1 calc R U . . .
N3 N 0.69568(18) 0.45869(15) -0.05201(15) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.7661(2) 0.1086(2) 0.38062(19) 0.0239(4) Uani 1 1 d . . . . .
N4 N 0.57220(17) 0.19764(15) -0.06218(14) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.7517(3) 0.2169(2) 0.4713(2) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.807256 0.297953 0.480270 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6571(3) 0.2082(3) 0.5490(2) 0.0458(7) Uani 1 1 d . . . . .
H5 H 0.648156 0.283188 0.610281 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5759(3) 0.0911(4) 0.5375(2) 0.0548(9) Uani 1 1 d . . . . .
H6 H 0.511002 0.085225 0.590533 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5899(3) -0.0168(3) 0.4489(2) 0.0493(8) Uani 1 1 d . . . . .
H7 H 0.534336 -0.097557 0.440839 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6845(3) -0.0090(2) 0.3710(2) 0.0347(5) Uani 1 1 d . . . . .
H8 H 0.693612 -0.084543 0.310565 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0925(2) 0.25414(18) 0.42123(17) 0.0184(4) Uani 1 1 d . . . . .
C10 C 1.1053(2) 0.1605(2) 0.48424(19) 0.0261(4) Uani 1 1 d . . . . .
H10A H 1.179911 0.113202 0.456285 0.039 Uiso 1 1 calc R U . . .
H10B H 1.009230 0.100888 0.465512 0.039 Uiso 1 1 calc R U . . .
H10C H 1.134921 0.207269 0.571414 0.039 Uiso 1 1 calc R U . . .
C11 C 1.2115(2) 0.36260(19) 0.46633(18) 0.0200(4) Uani 1 1 d . . . . .
H11 H 1.288044 0.362278 0.526387 0.024 Uiso 1 1 calc R U . . .
C12 C 1.2334(2) 0.47029(19) 0.43579(17) 0.0182(4) Uani 1 1 d . . . . .
C13 C 1.3701(2) 0.5749(2) 0.5074(2) 0.0279(5) Uani 1 1 d . . . . .
H13A H 1.339891 0.648891 0.559501 0.042 Uiso 1 1 calc R U . . .
H13B H 1.424810 0.599388 0.452052 0.042 Uiso 1 1 calc R U . . .
H13C H 1.433734 0.543852 0.556974 0.042 Uiso 1 1 calc R U . . .
C14 C 1.1709(2) 0.60628(18) 0.33564(17) 0.0173(4) Uani 1 1 d . . . . .
C15 C 1.1117(2) 0.70522(18) 0.40512(17) 0.0195(4) Uani 1 1 d . . . . .
C16 C 1.1359(2) 0.82025(19) 0.3875(2) 0.0251(4) Uani 1 1 d . . . . .
H16 H 1.098464 0.888443 0.434851 0.030 Uiso 1 1 calc R U . . .
C17 C 1.2137(2) 0.8366(2) 0.3019(2) 0.0278(5) Uani 1 1 d . . . . .
H17 H 1.229622 0.915544 0.291043 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2681(2) 0.7379(2) 0.2325(2) 0.0262(5) Uani 1 1 d . . . . .
H18 H 1.319634 0.749248 0.172935 0.031 Uiso 1 1 calc R U . . .
C19 C 1.2488(2) 0.6220(2) 0.24790(18) 0.0208(4) Uani 1 1 d . . . . .
C20 C 1.3130(2) 0.5163(2) 0.1709(2) 0.0260(4) Uani 1 1 d . . . . .
H20 H 1.292856 0.443229 0.198079 0.031 Uiso 1 1 calc R U . . .
C21 C 1.4809(3) 0.5590(3) 0.1874(3) 0.0429(6) Uani 1 1 d . . . . .
H21A H 1.503752 0.631369 0.162133 0.064 Uiso 1 1 calc R U . . .
H21B H 1.519207 0.488576 0.138430 0.064 Uiso 1 1 calc R U . . .
H21C H 1.527282 0.584537 0.272379 0.064 Uiso 1 1 calc R U . . .
C22 C 1.2384(3) 0.4694(3) 0.0383(2) 0.0440(7) Uani 1 1 d . . . . .
H22A H 1.281910 0.401704 -0.008924 0.066 Uiso 1 1 calc R U . . .
H22B H 1.253316 0.540141 0.009982 0.066 Uiso 1 1 calc R U . . .
H22C H 1.131935 0.436197 0.028600 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0198(2) 0.68749(19) 0.49603(18) 0.0231(4) Uani 1 1 d . . . . .
H23 H 1.042644 0.613965 0.515827 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8543(3) 0.6542(3) 0.4404(2) 0.0386(6) Uani 1 1 d . . . . .
H24A H 0.830726 0.575212 0.369229 0.058 Uiso 1 1 calc R U . . .
H24B H 0.829712 0.723280 0.416868 0.058 Uiso 1 1 calc R U . . .
H24C H 0.796563 0.642744 0.499400 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0553(3) 0.8035(2) 0.6135(2) 0.0377(6) Uani 1 1 d . . . . .
H25A H 1.027428 0.875667 0.597403 0.056 Uiso 1 1 calc R U . . .
H25B H 1.161811 0.825292 0.647731 0.056 Uiso 1 1 calc R U . . .
H25C H 0.999603 0.784041 0.670599 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7922(2) 0.58730(18) -0.01693(17) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.728325 0.644497 -0.031460 0.023 Uiso 1 1 calc R U . . .
C27 C 0.8599(2) 0.63900(18) 0.11745(17) 0.0222(4) Uani 1 1 d . . . . .
H27A H 0.925863 0.586195 0.133752 0.033 Uiso 1 1 calc R U . . .
H27B H 0.780690 0.637212 0.162812 0.033 Uiso 1 1 calc R U . . .
H27C H 0.916701 0.726774 0.142050 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9130(2) 0.5893(2) -0.09067(18) 0.0220(4) Uani 1 1 d . . . . .
C29 C 1.0144(3) 0.7042(2) -0.0655(2) 0.0319(5) Uani 1 1 d . . . . .
H29 H 1.006023 0.779445 -0.004212 0.038 Uiso 1 1 calc R U . . .
C30 C 1.1267(3) 0.7094(3) -0.1289(2) 0.0411(6) Uani 1 1 d . . . . .
H30 H 1.195627 0.787762 -0.109781 0.049 Uiso 1 1 calc R U . . .
C31 C 1.1394(3) 0.6017(3) -0.2195(2) 0.0427(6) Uani 1 1 d . . . . .
H31 H 1.216496 0.605749 -0.262840 0.051 Uiso 1 1 calc R U . . .
C32 C 1.0392(3) 0.4879(3) -0.2467(2) 0.0400(6) Uani 1 1 d . . . . .
H32 H 1.046818 0.413497 -0.309534 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9268(3) 0.4819(2) -0.1823(2) 0.0300(5) Uani 1 1 d . . . . .
H33 H 0.858724 0.403094 -0.201389 0.036 Uiso 1 1 calc R U . . .
C34 C 0.5776(2) 0.42413(19) -0.14021(17) 0.0189(4) Uani 1 1 d . . . . .
C35 C 0.5418(3) 0.5138(2) -0.2023(2) 0.0286(5) Uani 1 1 d . . . . .
H35A H 0.630199 0.547256 -0.227258 0.043 Uiso 1 1 calc R U . . .
H35B H 0.510193 0.584538 -0.146531 0.043 Uiso 1 1 calc R U . . .
H35C H 0.461822 0.467574 -0.273274 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4750(2) 0.3062(2) -0.18336(17) 0.0207(4) Uani 1 1 d . . . . .
H36 H 0.396116 0.295568 -0.246915 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4704(2) 0.20196(19) -0.14774(18) 0.0194(4) Uani 1 1 d . . . . .
C38 C 0.3413(2) 0.0883(2) -0.2136(2) 0.0283(5) Uani 1 1 d . . . . .
H38A H 0.282139 0.073774 -0.156452 0.042 Uiso 1 1 calc R U . . .
H38B H 0.379110 0.012695 -0.251001 0.042 Uiso 1 1 calc R U . . .
H38C H 0.279168 0.104977 -0.276018 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5553(2) 0.08449(18) -0.03394(17) 0.0178(4) Uani 1 1 d . . . . .
C40 C 0.4787(2) 0.07565(19) 0.05628(18) 0.0211(4) Uani 1 1 d . . . . .
C41 C 0.4711(2) -0.0324(2) 0.0864(2) 0.0266(5) Uani 1 1 d . . . . .
H41 H 0.420069 -0.039510 0.147520 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5369(3) -0.1288(2) 0.0282(2) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.530062 -0.201841 0.049068 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6123(2) -0.1192(2) -0.0600(2) 0.0271(4) Uani 1 1 d . . . . .
H43 H 0.657481 -0.185931 -0.099078 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6237(2) -0.01330(19) -0.09299(18) 0.0213(4) Uani 1 1 d . . . . .
C45 C 0.7095(3) -0.0056(2) -0.18944(19) 0.0263(4) Uani 1 1 d . . . . .
H45 H 0.688186 0.066620 -0.212325 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8769(3) 0.0234(3) -0.1401(2) 0.0405(6) Uani 1 1 d . . . . .
H46A H 0.901230 -0.047444 -0.119514 0.061 Uiso 1 1 calc R U . . .
H46B H 0.905448 0.101579 -0.067988 0.061 Uiso 1 1 calc R U . . .
H46C H 0.930758 0.034536 -0.201364 0.061 Uiso 1 1 calc R U . . .
C47 C 0.6635(3) -0.1269(2) -0.3035(2) 0.0404(6) Uani 1 1 d . . . . .
H47A H 0.556347 -0.145188 -0.333778 0.061 Uiso 1 1 calc R U . . .
H47B H 0.688668 -0.198333 -0.284445 0.061 Uiso 1 1 calc R U . . .
H47C H 0.716082 -0.114537 -0.364987 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4038(2) 0.1794(2) 0.1218(2) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.411251 0.243539 0.082676 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2398(3) 0.1262(3) 0.1120(3) 0.0472(7) Uani 1 1 d . . . . .
H49A H 0.229628 0.067091 0.154393 0.071 Uiso 1 1 calc R U . . .
H49B H 0.191505 0.081065 0.027025 0.071 Uiso 1 1 calc R U . . .
H49C H 0.192791 0.196203 0.148235 0.071 Uiso 1 1 calc R U . . .
C50 C 0.4813(3) 0.2474(3) 0.2538(2) 0.0404(6) Uani 1 1 d . . . . .
H50A H 0.585150 0.285410 0.259080 0.061 Uiso 1 1 calc R U . . .
H50B H 0.476704 0.186024 0.293877 0.061 Uiso 1 1 calc R U . . .
H50C H 0.431719 0.314307 0.293196 0.061 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 2.0471(17) . ?
Mg1 N1 2.0487(17) . ?
Mg1 Mg2 2.8535(8) . ?
N1 C9 1.320(3) . ?
N1 C1 1.485(2) . ?
C1 C3 1.526(3) . ?
C1 C2 1.532(3) . ?
C1 H1 1.0000 . ?
Mg2 N4 2.0481(17) . ?
Mg2 N3 2.0772(17) . ?
N2 C12 1.332(3) . ?
N2 C14 1.437(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C34 1.327(3) . ?
N3 C26 1.483(2) . ?
C3 C4 1.389(3) . ?
C3 C8 1.395(3) . ?
N4 C37 1.328(3) . ?
N4 C39 1.441(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.413(3) . ?
C9 C10 1.525(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.519(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.407(3) . ?
C14 C15 1.409(3) . ?
C15 C16 1.395(3) . ?
C15 C23 1.527(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(3) . ?
C20 C22 1.526(3) . ?
C20 C21 1.528(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(3) . ?
C23 C24 1.529(3) . ?
C23 H23 1.0000 . ?
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 1.527(3) . ?
C26 C28 1.531(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.386(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.405(3) . ?
C34 C35 1.521(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.400(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.517(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.404(3) . ?
C39 C44 1.412(3) . ?
C40 C41 1.400(3) . ?
C40 C48 1.523(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.518(3) . ?
C45 C47 1.534(3) . ?
C45 C46 1.535(3) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.525(3) . ?
C48 C50 1.527(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 91.80(7) . . ?
N2 Mg1 Mg2 133.09(5) . . ?
N1 Mg1 Mg2 134.97(5) . . ?
C9 N1 C1 121.66(16) . . ?
C9 N1 Mg1 125.72(13) . . ?
C1 N1 Mg1 112.57(12) . . ?
N1 C1 C3 114.36(16) . . ?
N1 C1 C2 112.29(16) . . ?
C3 C1 C2 115.39(16) . . ?
N1 C1 H1 104.4 . . ?
C3 C1 H1 104.4 . . ?
C2 C1 H1 104.4 . . ?
N4 Mg2 N3 92.54(7) . . ?
N4 Mg2 Mg1 127.16(5) . . ?
N3 Mg2 Mg1 140.11(5) . . ?
C12 N2 C14 118.25(16) . . ?
C12 N2 Mg1 124.71(13) . . ?
C14 N2 Mg1 117.03(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C34 N3 C26 117.72(16) . . ?
C34 N3 Mg2 123.51(13) . . ?
C26 N3 Mg2 118.77(12) . . ?
C4 C3 C8 118.0(2) . . ?
C4 C3 C1 120.47(19) . . ?
C8 C3 C1 121.3(2) . . ?
C37 N4 C39 118.53(16) . . ?
C37 N4 Mg2 125.09(14) . . ?
C39 N4 Mg2 116.35(12) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N1 C9 C11 123.27(17) . . ?
N1 C9 C10 123.18(18) . . ?
C11 C9 C10 113.55(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 129.67(18) . . ?
C12 C11 H11 115.2 . . ?
C9 C11 H11 115.2 . . ?
N2 C12 C11 124.20(18) . . ?
N2 C12 C13 119.29(17) . . ?
C11 C12 C13 116.51(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.67(18) . . ?
C19 C14 N2 120.08(17) . . ?
C15 C14 N2 119.13(17) . . ?
C16 C15 C14 118.52(19) . . ?
C16 C15 C23 120.08(18) . . ?
C14 C15 C23 121.38(17) . . ?
C17 C16 C15 121.03(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.84(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.59(19) . . ?
C18 C19 C20 119.61(19) . . ?
C14 C19 C20 121.80(18) . . ?
C19 C20 C22 111.36(18) . . ?
C19 C20 C21 111.3(2) . . ?
C22 C20 C21 110.6(2) . . ?
C19 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C25 113.16(18) . . ?
C15 C23 C24 110.21(17) . . ?
C25 C23 C24 109.95(19) . . ?
C15 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 109.47(15) . . ?
N3 C26 C28 112.84(16) . . ?
C27 C26 C28 110.89(16) . . ?
N3 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.1(2) . . ?
C33 C28 C26 122.87(19) . . ?
C29 C28 C26 119.07(19) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 121.0(2) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N3 C34 C36 124.68(18) . . ?
N3 C34 C35 121.11(18) . . ?
C36 C34 C35 114.20(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 130.37(18) . . ?
C37 C36 H36 114.8 . . ?
C34 C36 H36 114.8 . . ?
N4 C37 C36 123.77(18) . . ?
N4 C37 C38 119.57(18) . . ?
C36 C37 C38 116.65(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.75(18) . . ?
C40 C39 N4 119.92(17) . . ?
C44 C39 N4 119.24(17) . . ?
C41 C40 C39 118.64(19) . . ?
C41 C40 C48 119.26(18) . . ?
C39 C40 C48 122.10(18) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.20(19) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 121.2(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.37(19) . . ?
C43 C44 C45 119.61(19) . . ?
C39 C44 C45 122.02(18) . . ?
C44 C45 C47 112.69(19) . . ?
C44 C45 C46 110.51(18) . . ?
C47 C45 C46 110.0(2) . . ?
C44 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C49 111.5(2) . . ?
C40 C48 C50 111.32(18) . . ?
C49 C48 C50 110.1(2) . . ?
C40 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.029



####################################################################### 
# 
# 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_Cj1472
_database_code_depnum_ccdc_archive 'CCDC 2047967'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 N2'
_chemical_formula_weight         626.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   17.0430(10)
_cell_length_b                   10.6510(7)
_cell_length_c                   20.5830(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.752(2)
_cell_angle_gamma                90
_cell_volume                     3710.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3937
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34525
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13709
_reflns_number_gt                8312
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.991

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0393P)²+0.1744P] 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_abs_structure_details 
;
 Flack x determined using 2475 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13709
_refine_ls_number_parameters     875
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
N1 N 0.1284(2) 0.7199(4) 0.4613(2) 0.0311(12) Uani 1 1 d . . . . .
H1 H 0.090188 0.675822 0.439663 0.037 Uiso 1 1 calc R U . . .
C1 C 0.1205(3) 0.8559(5) 0.4649(3) 0.0277(14) Uani 1 1 d . . . . .
H1A H 0.172298 0.894082 0.457398 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2435(2) 0.7280(4) 0.5259(2) 0.0203(11) Uani 1 1 d . . . . .
C2 C 0.0582(3) 0.8995(6) 0.4093(3) 0.0373(17) Uani 1 1 d . . . . .
H2A H 0.075693 0.877715 0.367037 0.056 Uiso 1 1 calc R U . . .
H2B H 0.051381 0.990604 0.411924 0.056 Uiso 1 1 calc R U . . .
H2C H 0.007778 0.857761 0.413527 0.056 Uiso 1 1 calc R U . . .
N3 N 0.1837(3) 0.3862(4) -0.0254(2) 0.0296(12) Uani 1 1 d . . . . .
H3 H 0.144635 0.411996 -0.054047 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0994(3) 0.9029(6) 0.5303(3) 0.0328(16) Uani 1 1 d . . . . .
N4 N 0.2004(2) 0.2562(4) 0.0692(2) 0.0189(11) Uani 1 1 d . . . . .
C4 C 0.0619(3) 0.8286(7) 0.5724(3) 0.0445(18) Uani 1 1 d . . . . .
H4 H 0.049879 0.743473 0.561718 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0415(4) 0.8809(8) 0.6318(3) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.015635 0.830726 0.660890 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0592(5) 1.0031(10) 0.6468(4) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.046284 1.036985 0.686940 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0955(4) 1.0783(8) 0.6047(4) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.106058 1.164059 0.614972 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1164(4) 1.0280(7) 0.5474(3) 0.0470(19) Uani 1 1 d . . . . .
H8 H 0.142815 1.079144 0.519093 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1944(3) 0.6586(5) 0.4913(3) 0.0233(14) Uani 1 1 d . . . . .
C10 C 0.1942(3) 0.5161(5) 0.4776(3) 0.0293(14) Uani 1 1 d . . . . .
C11 C 0.1891(4) 0.4925(6) 0.4033(3) 0.0419(18) Uani 1 1 d . . . . .
H11A H 0.139418 0.527119 0.381742 0.063 Uiso 1 1 calc R U . . .
H11B H 0.190797 0.402006 0.395035 0.063 Uiso 1 1 calc R U . . .
H11C H 0.233699 0.533437 0.385976 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1219(3) 0.4583(6) 0.5042(3) 0.0426(17) Uani 1 1 d . . . . .
H12A H 0.123536 0.477480 0.550868 0.064 Uiso 1 1 calc R U . . .
H12B H 0.122285 0.367073 0.498021 0.064 Uiso 1 1 calc R U . . .
H12C H 0.073545 0.493446 0.480526 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2668(3) 0.4503(5) 0.5116(3) 0.0357(16) Uani 1 1 d . . . . .
H13A H 0.313945 0.480383 0.493382 0.054 Uiso 1 1 calc R U . . .
H13B H 0.261531 0.359513 0.504883 0.054 Uiso 1 1 calc R U . . .
H13C H 0.271766 0.468740 0.558601 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3186(3) 0.7049(5) 0.5601(2) 0.0187(12) Uani 1 1 d . . . . .
C15 C 0.3862(3) 0.7133(5) 0.5266(2) 0.0195(12) Uani 1 1 d . . . . .
C16 C 0.4607(3) 0.7090(5) 0.5629(2) 0.0224(13) Uani 1 1 d . . . . .
H16 H 0.506336 0.712969 0.540590 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4703(3) 0.6990(5) 0.6309(2) 0.0217(13) Uani 1 1 d . . . . .
C18 C 0.4029(3) 0.6955(5) 0.6623(2) 0.0228(13) Uani 1 1 d . . . . .
H18 H 0.408507 0.692273 0.708734 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3273(3) 0.6965(5) 0.6284(2) 0.0204(13) Uani 1 1 d . . . . .
C20 C 0.5520(3) 0.6972(6) 0.6682(3) 0.0345(15) Uani 1 1 d . . . . .
H20A H 0.583481 0.765799 0.652859 0.052 Uiso 1 1 calc R U . . .
H20B H 0.577544 0.616800 0.661034 0.052 Uiso 1 1 calc R U . . .
H20C H 0.548084 0.707995 0.715012 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3760(3) 0.7293(5) 0.4523(2) 0.0205(13) Uani 1 1 d . . . . .
H21 H 0.340426 0.659723 0.434390 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3350(3) 0.8506(5) 0.4291(2) 0.0216(13) Uani 1 1 d . . . . .
C23 C 0.3422(3) 0.9587(6) 0.4667(3) 0.0354(16) Uani 1 1 d . . . . .
H23 H 0.372515 0.956787 0.508503 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3061(4) 1.0697(6) 0.4444(3) 0.0421(17) Uani 1 1 d . . . . .
H24 H 0.311430 1.142707 0.471056 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2624(3) 1.0745(7) 0.3837(3) 0.0429(17) Uani 1 1 d . . . . .
H25 H 0.237920 1.150577 0.368192 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2547(3) 0.9675(7) 0.3458(3) 0.0365(16) Uani 1 1 d . . . . .
H26 H 0.224653 0.970001 0.303953 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2907(3) 0.8558(6) 0.3684(3) 0.0299(15) Uani 1 1 d . . . . .
H27 H 0.284783 0.782564 0.341951 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4538(3) 0.7115(6) 0.4230(2) 0.0269(14) Uani 1 1 d . . . . .
C29 C 0.4793(3) 0.5917(7) 0.4093(3) 0.0331(15) Uani 1 1 d . . . . .
H29 H 0.446675 0.521752 0.416241 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5508(4) 0.5716(8) 0.3858(3) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.566465 0.488917 0.375730 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5994(4) 0.6716(9) 0.3769(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.649068 0.658087 0.361455 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5759(4) 0.7916(8) 0.3905(3) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.609462 0.860551 0.384041 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5028(3) 0.8129(7) 0.4140(3) 0.0384(17) Uani 1 1 d . . . . .
H33 H 0.486944 0.895784 0.423503 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2546(3) 0.6940(5) 0.6647(2) 0.0208(13) Uani 1 1 d . . . . .
H34 H 0.210014 0.727595 0.633656 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2296(3) 0.5636(5) 0.6842(3) 0.0217(13) Uani 1 1 d . . . . .
C36 C 0.2840(3) 0.4683(5) 0.7019(3) 0.0247(14) Uani 1 1 d . . . . .
H36 H 0.338449 0.481395 0.698238 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2587(3) 0.3538(6) 0.7248(3) 0.0327(15) Uani 1 1 d . . . . .
H37 H 0.296456 0.289935 0.737215 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1804(4) 0.3317(6) 0.7298(3) 0.0376(16) Uani 1 1 d . . . . .
H38 H 0.164001 0.253820 0.746220 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1258(4) 0.4242(6) 0.7108(3) 0.0381(17) Uani 1 1 d . . . . .
H39 H 0.071253 0.409040 0.713036 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1501(3) 0.5392(6) 0.6884(3) 0.0325(15) Uani 1 1 d . . . . .
H40 H 0.111837 0.602138 0.675719 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2636(3) 0.7834(5) 0.7235(3) 0.0241(14) Uani 1 1 d . . . . .
C42 C 0.2778(4) 0.7420(6) 0.7872(3) 0.0419(17) Uani 1 1 d . . . . .
H42 H 0.282018 0.654419 0.795606 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2861(4) 0.8255(7) 0.8394(3) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.296069 0.794984 0.883001 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2800(4) 0.9517(8) 0.8280(4) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.285342 1.009658 0.863328 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2660(4) 0.9933(7) 0.7649(5) 0.065(2) Uani 1 1 d . . . . .
H45 H 0.262165 1.080978 0.756684 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2574(4) 0.9107(6) 0.7129(4) 0.0480(19) Uani 1 1 d . . . . .
H46 H 0.247213 0.941939 0.669535 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2580(3) 0.4561(5) -0.0240(3) 0.0245(14) Uani 1 1 d . . . . .
H47 H 0.297226 0.418235 0.010448 0.029 Uiso 1 1 calc R U . . .
C48 C 0.2898(4) 0.4420(6) -0.0900(3) 0.0383(16) Uani 1 1 d . . . . .
H48A H 0.299428 0.353020 -0.098191 0.057 Uiso 1 1 calc R U . . .
H48B H 0.339329 0.488901 -0.089346 0.057 Uiso 1 1 calc R U . . .
H48C H 0.250962 0.474992 -0.124662 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2492(3) 0.5943(5) -0.0080(2) 0.0199(12) Uani 1 1 d . . . . .
C50 C 0.1825(3) 0.6618(5) -0.0307(3) 0.0277(15) Uani 1 1 d . . . . .
H50 H 0.139139 0.620565 -0.055051 0.033 Uiso 1 1 calc R U . . .
C51 C 0.1782(3) 0.7906(5) -0.0180(3) 0.0313(15) Uani 1 1 d . . . . .
H51 H 0.132352 0.836786 -0.034182 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2398(3) 0.8496(5) 0.0174(3) 0.0287(14) Uani 1 1 d . . . . .
H52 H 0.236859 0.937026 0.025923 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3065(3) 0.7830(6) 0.0410(3) 0.0321(15) Uani 1 1 d . . . . .
H53 H 0.349351 0.824439 0.065885 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3110(3) 0.6555(5) 0.0285(3) 0.0256(14) Uani 1 1 d . . . . .
H54 H 0.356914 0.609784 0.045055 0.031 Uiso 1 1 calc R U . . .
C55 C 0.1676(3) 0.2857(5) 0.0123(3) 0.0204(13) Uani 1 1 d . . . . .
C56 C 0.1008(3) 0.2026(5) -0.0205(3) 0.0245(13) Uani 1 1 d . . . . .
C57 C 0.0278(3) 0.2840(6) -0.0425(4) 0.055(2) Uani 1 1 d . . . . .
H57A H 0.015041 0.335600 -0.005701 0.082 Uiso 1 1 calc R U . . .
H57B H -0.017212 0.229654 -0.057174 0.082 Uiso 1 1 calc R U . . .
H57C H 0.039056 0.338689 -0.078547 0.082 Uiso 1 1 calc R U . . .
C58 C 0.1300(4) 0.1381(6) -0.0797(3) 0.0456(19) Uani 1 1 d . . . . .
H58A H 0.143029 0.201779 -0.111097 0.068 Uiso 1 1 calc R U . . .
H58B H 0.088479 0.082878 -0.100673 0.068 Uiso 1 1 calc R U . . .
H58C H 0.177192 0.088267 -0.065276 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0773(3) 0.1044(6) 0.0271(3) 0.0340(16) Uani 1 1 d . . . . .
H59A H 0.122811 0.050837 0.041245 0.051 Uiso 1 1 calc R U . . .
H59B H 0.034204 0.052925 0.005500 0.051 Uiso 1 1 calc R U . . .
H59C H 0.059608 0.146219 0.065227 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2573(3) 0.3278(5) 0.1086(2) 0.0160(12) Uani 1 1 d . . . . .
C61 C 0.2335(3) 0.4299(5) 0.1456(2) 0.0194(13) Uani 1 1 d . . . . .
C62 C 0.2901(3) 0.4933(5) 0.1873(3) 0.0248(14) Uani 1 1 d . . . . .
H62 H 0.274089 0.562691 0.211627 0.030 Uiso 1 1 calc R U . . .
C63 C 0.3693(3) 0.4587(5) 0.1947(3) 0.0273(14) Uani 1 1 d . . . . .
C64 C 0.3903(3) 0.3530(5) 0.1618(3) 0.0225(13) Uani 1 1 d . . . . .
H64 H 0.443618 0.325412 0.168070 0.027 Uiso 1 1 calc R U . . .
C65 C 0.3355(3) 0.2856(5) 0.1198(2) 0.0200(13) Uani 1 1 d . . . . .
C66 C 0.4291(3) 0.5326(6) 0.2393(3) 0.0392(17) Uani 1 1 d . . . . .
H66A H 0.476041 0.480741 0.251393 0.059 Uiso 1 1 calc R U . . .
H66B H 0.405933 0.556632 0.278914 0.059 Uiso 1 1 calc R U . . .
H66C H 0.444024 0.608234 0.216659 0.059 Uiso 1 1 calc R U . . .
C67 C 0.3603(3) 0.1669(5) 0.0863(2) 0.0197(13) Uani 1 1 d . . . . .
H67 H 0.310153 0.122017 0.070292 0.024 Uiso 1 1 calc R U . . .
C68 C 0.4021(3) 0.1896(5) 0.0263(3) 0.0201(13) Uani 1 1 d . . . . .
C69 C 0.4451(3) 0.2973(5) 0.0170(3) 0.0270(14) Uani 1 1 d . . . . .
H69 H 0.447590 0.362425 0.048710 0.032 Uiso 1 1 calc R U . . .
C70 C 0.4847(3) 0.3116(6) -0.0379(3) 0.0321(15) Uani 1 1 d . . . . .
H70 H 0.514445 0.385704 -0.042970 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4811(3) 0.2187(6) -0.0853(3) 0.0348(15) Uani 1 1 d . . . . .
H71 H 0.507486 0.229036 -0.123141 0.042 Uiso 1 1 calc R U . . .
C72 C 0.4385(3) 0.1108(6) -0.0766(3) 0.0324(15) Uani 1 1 d . . . . .
H72 H 0.436678 0.045755 -0.108318 0.039 Uiso 1 1 calc R U . . .
C73 C 0.3985(3) 0.0963(6) -0.0225(3) 0.0255(13) Uani 1 1 d . . . . .
H73 H 0.368302 0.022565 -0.018068 0.031 Uiso 1 1 calc R U . . .
C74 C 0.4058(3) 0.0789(5) 0.1352(3) 0.0233(13) Uani 1 1 d . . . . .
C75 C 0.4879(3) 0.0736(6) 0.1425(3) 0.0298(14) Uani 1 1 d . . . . .
H75 H 0.517099 0.125072 0.116354 0.036 Uiso 1 1 calc R U . . .
C76 C 0.5272(4) -0.0082(6) 0.1887(3) 0.0365(16) Uani 1 1 d . . . . .
H76 H 0.583275 -0.012667 0.193192 0.044 Uiso 1 1 calc R U . . .
C77 C 0.4858(4) -0.0819(6) 0.2276(3) 0.0371(17) Uani 1 1 d . . . . .
H77 H 0.513067 -0.137135 0.258718 0.045 Uiso 1 1 calc R U . . .
C78 C 0.4049(4) -0.0754(6) 0.2211(3) 0.0382(17) Uani 1 1 d . . . . .
H78 H 0.376092 -0.125546 0.248164 0.046 Uiso 1 1 calc R U . . .
C79 C 0.3648(4) 0.0042(5) 0.1751(3) 0.0304(15) Uani 1 1 d . . . . .
H79 H 0.308779 0.007654 0.170851 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1457(3) 0.4624(5) 0.1418(3) 0.0209(13) Uani 1 1 d . . . . .
H80 H 0.125876 0.468965 0.094184 0.025 Uiso 1 1 calc R U . . .
C81 C 0.1286(3) 0.5893(5) 0.1724(3) 0.0205(13) Uani 1 1 d . . . . .
C82 C 0.1537(3) 0.6989(5) 0.1447(3) 0.0274(14) Uani 1 1 d . . . . .
H82 H 0.182999 0.693558 0.108240 0.033 Uiso 1 1 calc R U . . .
C83 C 0.1370(3) 0.8154(5) 0.1690(3) 0.0311(15) Uani 1 1 d . . . . .
H83 H 0.154745 0.889364 0.149475 0.037 Uiso 1 1 calc R U . . .
C84 C 0.0948(4) 0.8241(6) 0.2214(3) 0.0433(18) Uani 1 1 d . . . . .
H84 H 0.083030 0.904037 0.238373 0.052 Uiso 1 1 calc R U . . .
C85 C 0.0695(4) 0.7162(7) 0.2494(3) 0.061(2) Uani 1 1 d . . . . .
H85 H 0.039596 0.721863 0.285502 0.073 Uiso 1 1 calc R U . . .
C86 C 0.0874(4) 0.5989(6) 0.2252(3) 0.0476(18) Uani 1 1 d . . . . .
H86 H 0.070867 0.525050 0.245624 0.057 Uiso 1 1 calc R U . . .
C87 C 0.0987(3) 0.3578(5) 0.1692(3) 0.0234(13) Uani 1 1 d . . . . .
C88 C 0.0186(3) 0.3462(6) 0.1499(3) 0.0332(15) Uani 1 1 d . . . . .
H88 H -0.005816 0.401448 0.117343 0.040 Uiso 1 1 calc R U . . .
C89 C -0.0271(4) 0.2572(6) 0.1763(3) 0.0414(18) Uani 1 1 d . . . . .
H89 H -0.082230 0.252830 0.162537 0.050 Uiso 1 1 calc R U . . .
C90 C 0.0070(4) 0.1753(6) 0.2222(3) 0.0470(18) Uani 1 1 d . . . . .
H90 H -0.023880 0.112641 0.240056 0.056 Uiso 1 1 calc R U . . .
C91 C 0.0869(4) 0.1844(6) 0.2425(3) 0.0464(18) Uani 1 1 d . . . . .
H91 H 0.110785 0.127901 0.274609 0.056 Uiso 1 1 calc R U . . .
C92 C 0.1327(3) 0.2745(5) 0.2167(3) 0.0343(16) Uani 1 1 d . . . . .
H92 H 0.187522 0.279808 0.231491 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
N1 C9 1.382(6) . ?
N1 C1 1.458(7) . ?
N1 H1 0.8800 . ?
C1 C3 1.518(8) . ?
C1 C2 1.538(7) . ?
C1 H1A 1.0000 . ?
N2 C9 1.271(6) . ?
N2 C14 1.408(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C55 1.368(7) . ?
N3 C47 1.467(6) . ?
N3 H3 0.8800 . ?
C3 C4 1.384(8) . ?
C3 C8 1.400(8) . ?
N4 C55 1.275(6) . ?
N4 C60 1.413(6) . ?
C4 C5 1.423(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.544(7) . ?
C10 C13 1.520(7) . ?
C10 C12 1.534(8) . ?
C10 C11 1.543(8) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.400(6) . ?
C14 C15 1.413(7) . ?
C15 C16 1.397(6) . ?
C15 C21 1.529(7) . ?
C16 C17 1.392(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(7) . ?
C17 C20 1.510(6) . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C19 C34 1.520(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.519(7) . ?
C21 C28 1.532(7) . ?
C21 H21 1.0000 . ?
C22 C27 1.381(7) . ?
C22 C23 1.385(8) . ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.387(8) . ?
C28 C33 1.391(8) . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.520(7) . ?
C34 C41 1.532(7) . ?
C34 H34 1.0000 . ?
C35 C40 1.393(7) . ?
C35 C36 1.394(7) . ?
C36 C37 1.394(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.375(8) . ?
C41 C42 1.378(8) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.519(7) . ?
C47 C48 1.528(7) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.379(7) . ?
C49 C54 1.383(7) . ?
C50 C51 1.401(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.359(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.535(7) . ?
C56 C59 1.518(7) . ?
C56 C58 1.533(8) . ?
C56 C57 1.540(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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 C65 1.399(6) . ?
C60 C61 1.415(7) . ?
C61 C62 1.388(7) . ?
C61 C80 1.529(7) . ?
C62 C63 1.391(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(7) . ?
C63 C66 1.510(7) . ?
C64 C65 1.396(7) . ?
C64 H64 0.9500 . ?
C65 C67 1.524(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.517(7) . ?
C67 C74 1.520(7) . ?
C67 H67 1.0000 . ?
C68 C69 1.386(7) . ?
C68 C73 1.408(7) . ?
C69 C70 1.392(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.381(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.388(7) . ?
C74 C75 1.391(7) . ?
C75 C76 1.400(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.374(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.372(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C87 1.520(7) . ?
C80 C81 1.534(7) . ?
C80 H80 1.0000 . ?
C81 C86 1.366(7) . ?
C81 C82 1.389(7) . ?
C82 C83 1.381(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.368(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.381(7) . ?
C87 C92 1.396(8) . ?
C88 C89 1.378(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.366(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.379(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.381(8) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 121.5(4) . . ?
C9 N1 H1 119.3 . . ?
C1 N1 H1 119.3 . . ?
N1 C1 C3 113.9(5) . . ?
N1 C1 C2 108.8(5) . . ?
C3 C1 C2 110.2(4) . . ?
N1 C1 H1A 107.9 . . ?
C3 C1 H1A 107.9 . . ?
C2 C1 H1A 107.9 . . ?
C9 N2 C14 132.7(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C55 N3 C47 128.0(4) . . ?
C55 N3 H3 116.0 . . ?
C47 N3 H3 116.0 . . ?
C4 C3 C8 118.9(6) . . ?
C4 C3 C1 122.8(6) . . ?
C8 C3 C1 118.3(6) . . ?
C55 N4 C60 126.2(4) . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 121.3(7) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
N2 C9 N1 115.1(5) . . ?
N2 C9 C10 131.4(5) . . ?
N1 C9 C10 113.5(5) . . ?
C13 C10 C12 107.2(5) . . ?
C13 C10 C11 109.2(5) . . ?
C12 C10 C11 109.5(5) . . ?
C13 C10 C9 112.6(5) . . ?
C12 C10 C9 108.4(5) . . ?
C11 C10 C9 109.8(5) . . ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 N2 119.7(4) . . ?
C19 C14 C15 119.9(4) . . ?
N2 C14 C15 119.4(4) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 C21 122.0(5) . . ?
C14 C15 C21 119.5(4) . . ?
C17 C16 C15 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C20 121.9(5) . . ?
C16 C17 C20 120.3(5) . . ?
C17 C18 C19 122.5(5) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 119.0(5) . . ?
C18 C19 C34 121.0(5) . . ?
C14 C19 C34 120.0(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C15 113.8(4) . . ?
C22 C21 C28 111.7(4) . . ?
C15 C21 C28 112.2(4) . . ?
C22 C21 H21 106.2 . . ?
C15 C21 H21 106.2 . . ?
C28 C21 H21 106.2 . . ?
C27 C22 C23 118.4(5) . . ?
C27 C22 C21 120.0(5) . . ?
C23 C22 C21 121.6(5) . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.5(6) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C33 118.7(6) . . ?
C29 C28 C21 120.0(5) . . ?
C33 C28 C21 121.1(6) . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.7(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.3(7) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C19 C34 C35 114.6(4) . . ?
C19 C34 C41 111.4(4) . . ?
C35 C34 C41 111.4(4) . . ?
C19 C34 H34 106.3 . . ?
C35 C34 H34 106.3 . . ?
C41 C34 H34 106.3 . . ?
C40 C35 C36 118.1(5) . . ?
C40 C35 C34 119.5(5) . . ?
C36 C35 C34 122.4(5) . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.1(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C46 C41 C42 117.8(6) . . ?
C46 C41 C34 119.3(5) . . ?
C42 C41 C34 122.8(5) . . ?
C41 C42 C43 121.5(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.0(7) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 120.5(7) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N3 C47 C49 112.9(4) . . ?
N3 C47 C48 109.1(4) . . ?
C49 C47 C48 110.0(4) . . ?
N3 C47 H47 108.2 . . ?
C49 C47 H47 108.2 . . ?
C48 C47 H47 108.2 . . ?
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 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 C47 122.0(5) . . ?
C54 C49 C47 119.0(5) . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.2(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.5(5) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
N4 C55 N3 128.2(5) . . ?
N4 C55 C56 119.0(5) . . ?
N3 C55 C56 112.9(4) . . ?
C59 C56 C58 109.8(5) . . ?
C59 C56 C55 110.6(4) . . ?
C58 C56 C55 108.4(5) . . ?
C59 C56 C57 108.2(5) . . ?
C58 C56 C57 110.2(5) . . ?
C55 C56 C57 109.7(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 N4 119.8(4) . . ?
C65 C60 C61 119.1(4) . . ?
N4 C60 C61 120.2(4) . . ?
C62 C61 C60 119.0(5) . . ?
C62 C61 C80 121.8(5) . . ?
C60 C61 C80 119.1(4) . . ?
C61 C62 C63 122.3(5) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 117.8(5) . . ?
C64 C63 C66 121.8(5) . . ?
C62 C63 C66 120.4(5) . . ?
C63 C64 C65 122.0(5) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C60 119.5(5) . . ?
C64 C65 C67 120.4(4) . . ?
C60 C65 C67 120.1(4) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C74 112.7(4) . . ?
C68 C67 C65 114.7(4) . . ?
C74 C67 C65 111.0(4) . . ?
C68 C67 H67 105.9 . . ?
C74 C67 H67 105.9 . . ?
C65 C67 H67 105.9 . . ?
C69 C68 C73 117.7(5) . . ?
C69 C68 C67 123.4(5) . . ?
C73 C68 C67 118.8(5) . . ?
C68 C69 C70 121.1(6) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C71 C70 C69 120.5(6) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 118.9(6) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C73 C72 C71 120.9(6) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C68 120.8(5) . . ?
C72 C73 H73 119.6 . . ?
C68 C73 H73 119.6 . . ?
C79 C74 C75 118.8(5) . . ?
C79 C74 C67 119.5(5) . . ?
C75 C74 C67 121.7(5) . . ?
C74 C75 C76 119.6(6) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 120.9(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C76 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.4(6) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C74 C79 C78 120.7(6) . . ?
C74 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C87 C80 C61 111.7(4) . . ?
C87 C80 C81 111.1(4) . . ?
C61 C80 C81 114.2(4) . . ?
C87 C80 H80 106.4 . . ?
C61 C80 H80 106.4 . . ?
C81 C80 H80 106.4 . . ?
C86 C81 C82 118.5(5) . . ?
C86 C81 C80 122.3(5) . . ?
C82 C81 C80 119.3(5) . . ?
C83 C82 C81 121.3(5) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C84 C83 C82 119.8(6) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 119.5(6) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C84 C85 C86 120.4(6) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 120.5(6) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C92 117.4(5) . . ?
C88 C87 C80 120.3(5) . . ?
C92 C87 C80 122.2(5) . . ?
C89 C88 C87 122.2(6) . . ?
C89 C88 H88 118.9 . . ?
C87 C88 H88 118.9 . . ?
C90 C89 C88 119.9(6) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C89 C90 C91 119.3(6) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
C90 C91 C92 121.0(6) . . ?
C90 C91 H91 119.5 . . ?
C92 C91 H91 119.5 . . ?
C91 C92 C87 120.2(6) . . ?
C91 C92 H92 119.9 . . ?
C87 C92 H92 119.9 . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051



