# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1835299'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H32 Mg N6), 5(C5 H5 N)'
_chemical_formula_sum            'C85 H89 Mg2 N17'
_chemical_formula_weight         1397.35

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   21.864(4)
_cell_length_b                   11.040(2)
_cell_length_c                   32.266(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.021(5)
_cell_angle_gamma                90
_cell_volume                     7645(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8789

_cell_measurement_theta_min      2.34

_cell_measurement_theta_max      27.04

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource

_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker APEX CCD'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52336
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         28.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9582
_reflns_number_gt                7626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0440P)²+8.8184P] 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_number_reflns         9582
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.98484(2) 0.21614(4) 0.13740(2) 0.01831(12) Uani 1 1 d . . . . .
N1 N 1.04573(6) 0.36613(11) 0.13914(4) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.92628(6) 0.05950(11) 0.13250(4) 0.0208(3) Uani 1 1 d . . . . .
N3 N 1.06694(6) 0.09083(11) 0.14032(4) 0.0203(2) Uani 1 1 d . . . . .
N4 N 0.90522(6) 0.34413(11) 0.13908(4) 0.0215(3) Uani 1 1 d . . . . .
N5 N 0.99920(6) 0.21180(11) 0.21257(4) 0.0203(2) Uani 1 1 d . . . . .
N6 N 0.96585(6) 0.22026(12) 0.06228(4) 0.0228(3) Uani 1 1 d . . . . .
C1 C 1.10648(7) 0.36472(14) 0.16135(4) 0.0202(3) Uani 1 1 d . . . . .
H1 H 1.1208(8) 0.2874(16) 0.1745(5) 0.022(4) Uiso 1 1 d . . . . .
C2 C 1.14791(7) 0.45688(15) 0.16662(5) 0.0240(3) Uani 1 1 d . . . . .
H2 H 1.1898(9) 0.4421(16) 0.1831(6) 0.025(4) Uiso 1 1 d . . . . .
C3 C 1.13267(8) 0.57943(15) 0.14707(5) 0.0295(3) Uani 1 1 d . . . . .
H3A H 1.1394(10) 0.646(2) 0.1695(7) 0.046(6) Uiso 1 1 d . . . . .
H3B H 1.1630(9) 0.6029(17) 0.1289(6) 0.030(5) Uiso 1 1 d . . . . .
C4 C 1.06649(8) 0.57751(14) 0.12306(5) 0.0263(3) Uani 1 1 d . . . . .
H4 H 1.0473(9) 0.6505(18) 0.1087(6) 0.036(5) Uiso 1 1 d . . . . .
C5 C 1.02966(7) 0.47883(14) 0.12103(5) 0.0231(3) Uani 1 1 d . . . . .
H5 H 0.9865(9) 0.4827(16) 0.1053(6) 0.026(4) Uiso 1 1 d . . . . .
C6 C 0.93954(7) -0.04613(14) 0.11228(5) 0.0236(3) Uani 1 1 d . . . . .
H6 H 0.9780(8) -0.0444(16) 0.1017(6) 0.026(4) Uiso 1 1 d . . . . .
C7 C 0.90456(8) -0.14680(15) 0.10506(5) 0.0270(3) Uani 1 1 d . . . . .
H7 H 0.9196(9) -0.2121(18) 0.0899(6) 0.034(5) Uiso 1 1 d . . . . .
C8 C 0.84404(9) -0.16082(16) 0.11985(5) 0.0323(4) Uani 1 1 d . . . . .
H8A H 0.8464(10) -0.230(2) 0.1406(7) 0.049(6) Uiso 1 1 d . . . . .
H8B H 0.8097(10) -0.185(2) 0.0961(7) 0.044(6) Uiso 1 1 d . . . . .
C9 C 0.82969(7) -0.04329(15) 0.13972(5) 0.0250(3) Uani 1 1 d . . . . .
H9 H 0.7909(9) -0.0344(17) 0.1486(6) 0.030(5) Uiso 1 1 d . . . . .
C10 C 0.86883(7) 0.05224(14) 0.14444(4) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.8570(8) 0.1244(17) 0.1577(6) 0.024(4) Uiso 1 1 d . . . . .
C11 C 1.07604(7) -0.00233(14) 0.16764(5) 0.0233(3) Uani 1 1 d . . . . .
H11 H 1.0461(9) -0.0089(16) 0.1860(6) 0.027(5) Uiso 1 1 d . . . . .
C12 C 1.12213(8) -0.08842(15) 0.16817(5) 0.0289(3) Uani 1 1 d . . . . .
H12 H 1.1247(9) -0.1533(19) 0.1884(6) 0.038(5) Uiso 1 1 d . . . . .
C13 C 1.16103(8) -0.07924(15) 0.13905(6) 0.0301(4) Uani 1 1 d . . . . .
H13 H 1.1955(10) -0.137(2) 0.1385(7) 0.047(6) Uiso 1 1 d . . . . .
C14 C 1.15269(7) 0.01726(16) 0.11097(5) 0.0275(3) Uani 1 1 d . . . . .
H14 H 1.1789(9) 0.0318(17) 0.0901(6) 0.033(5) Uiso 1 1 d . . . . .
C15 C 1.10569(7) 0.09976(14) 0.11272(5) 0.0222(3) Uani 1 1 d . . . . .
H15 H 1.0981(8) 0.1698(17) 0.0928(6) 0.025(4) Uiso 1 1 d . . . . .
C16 C 0.85173(7) 0.33791(15) 0.11084(5) 0.0246(3) Uani 1 1 d . . . . .
H16 H 0.8498(8) 0.2748(17) 0.0904(6) 0.025(4) Uiso 1 1 d . . . . .
C17 C 0.80218(8) 0.41631(16) 0.11092(6) 0.0308(4) Uani 1 1 d . . . . .
H17 H 0.7664(10) 0.4058(18) 0.0904(6) 0.037(5) Uiso 1 1 d . . . . .
C18 C 0.80740(8) 0.50481(16) 0.14157(6) 0.0319(4) Uani 1 1 d . . . . .
H18 H 0.7736(9) 0.5604(18) 0.1433(6) 0.035(5) Uiso 1 1 d . . . . .
C19 C 0.86235(8) 0.51326(16) 0.17077(6) 0.0321(4) Uani 1 1 d . . . . .
H19 H 0.8689(10) 0.573(2) 0.1934(7) 0.043(6) Uiso 1 1 d . . . . .
C20 C 0.90978(7) 0.43214(15) 0.16833(5) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.9487(9) 0.4380(17) 0.1865(6) 0.031(5) Uiso 1 1 d . . . . .
C21 C 1.03478(7) 0.29249(14) 0.23753(5) 0.0230(3) Uani 1 1 d . . . . .
H21 H 1.0582(8) 0.3484(17) 0.2244(6) 0.026(4) Uiso 1 1 d . . . . .
C22 C 1.03874(7) 0.29836(14) 0.28097(5) 0.0242(3) Uani 1 1 d . . . . .
H22 H 1.0661(9) 0.3579(18) 0.2970(6) 0.032(5) Uiso 1 1 d . . . . .
C23 C 1.00414(7) 0.21772(14) 0.30002(5) 0.0241(3) Uani 1 1 d . . . . .
H23 H 1.0061(8) 0.2185(16) 0.3305(6) 0.025(4) Uiso 1 1 d . . . . .
C24 C 0.96720(7) 0.13381(15) 0.27495(5) 0.0246(3) Uani 1 1 d . . . . .
H24 H 0.9425(8) 0.0759(16) 0.2873(6) 0.025(4) Uiso 1 1 d . . . . .
C25 C 0.96646(7) 0.13373(14) 0.23173(5) 0.0219(3) Uani 1 1 d . . . . .
H25 H 0.9420(8) 0.0749(16) 0.2139(5) 0.020(4) Uiso 1 1 d . . . . .
C26 C 1.00125(7) 0.28638(16) 0.04101(5) 0.0267(3) Uani 1 1 d . . . . .
H26 H 1.0334(9) 0.3395(17) 0.0581(6) 0.028(5) Uiso 1 1 d . . . . .
C27 C 0.99684(9) 0.27923(19) -0.00248(5) 0.0373(4) Uani 1 1 d . . . . .
H27 H 1.0255(11) 0.328(2) -0.0144(7) 0.053(6) Uiso 1 1 d . . . . .
C28 C 0.95440(10) 0.2002(2) -0.02526(5) 0.0434(5) Uani 1 1 d . . . . .
H28 H 0.9518(10) 0.191(2) -0.0560(7) 0.052(6) Uiso 1 1 d . . . . .
C29 C 0.91667(9) 0.1333(2) -0.00404(5) 0.0380(4) Uani 1 1 d . . . . .
H29 H 0.8872(11) 0.074(2) -0.0184(7) 0.053(6) Uiso 1 1 d . . . . .
C30 C 0.92366(7) 0.14622(16) 0.03933(5) 0.0276(3) Uani 1 1 d . . . . .
H30 H 0.8979(8) 0.1005(17) 0.0547(6) 0.027(5) Uiso 1 1 d . . . . .
N7 N 0.17174(7) 0.27894(15) 0.03678(5) 0.0382(4) Uani 1 1 d . . . . .
C31 C 0.16870(9) 0.28787(19) -0.00496(6) 0.0388(4) Uani 1 1 d . . . . .
H31 H 0.1750(10) 0.213(2) -0.0197(7) 0.045(6) Uiso 1 1 d . . . . .
C32 C 0.15520(9) 0.39408(18) -0.02764(6) 0.0355(4) Uani 1 1 d . . . . .
H32 H 0.1536(10) 0.397(2) -0.0586(7) 0.049(6) Uiso 1 1 d . . . . .
C33 C 0.14307(9) 0.49732(18) -0.00656(6) 0.0362(4) Uani 1 1 d . . . . .
H33 H 0.1318(11) 0.574(2) -0.0215(7) 0.056(7) Uiso 1 1 d . . . . .
C34 C 0.14482(9) 0.49014(18) 0.03637(6) 0.0363(4) Uani 1 1 d . . . . .
H34 H 0.1345(11) 0.559(2) 0.0524(7) 0.051(6) Uiso 1 1 d . . . . .
C35 C 0.15988(8) 0.38093(18) 0.05655(5) 0.0343(4) Uani 1 1 d . . . . .
H35 H 0.1630(9) 0.3743(19) 0.0861(7) 0.038(5) Uiso 1 1 d . . . . .
C36 C 0.75361(12) 0.22740(18) 0.02154(7) 0.0580(6) Uani 0.5 1 d . . P A 1
H36 H 0.7571 0.3019 0.0366 0.070 Uiso 0.5 1 calc R U P A 1
C37 C 0.75579(8) 0.12342(19) 0.04226(6) 0.0373(4) Uani 1 1 d . . . A 1
H37 H 0.7595 0.1243 0.0721 0.045 Uiso 1 1 calc R U . A 1
C38 C 0.75285(11) 0.01480(19) 0.02161(7) 0.0518(6) Uani 1 1 d . . . A 1
H38 H 0.7547 -0.0592 0.0368 0.062 Uiso 1 1 calc R U . A 1
N8 N 0.75361(12) 0.22740(18) 0.02154(7) 0.0580(6) Uani 0.5 1 d . . P B 2
C39 C 0.29692(8) 0.73695(18) 0.22800(6) 0.0360(4) Uani 1 1 d . . . C 1
H39 H 0.3297 0.7293 0.2127 0.043 Uiso 1 1 calc R U . C 1
C40 C 0.28264(9) 0.84885(18) 0.24211(6) 0.0472(5) Uani 0.5 1 d . . P C 1
H40 H 0.3058 0.9177 0.2365 0.057 Uiso 0.5 1 calc R U P C 1
C41 C 0.23540(9) 0.86283(18) 0.26424(6) 0.0374(4) Uani 1 1 d . . . C 1
H41 H 0.2255 0.9404 0.2739 0.045 Uiso 1 1 calc R U . C 1
N9 N 0.28264(9) 0.84885(18) 0.24211(6) 0.0472(5) Uani 0.5 1 d . . P D 2
C42 C 0.76629(8) 0.66221(16) 0.27915(5) 0.0319(4) Uani 1 1 d . . . E 1
H42 H 0.7769 0.6013 0.3001 0.038 Uiso 1 1 calc R U . E 1
C43 C 0.80518(8) 0.68467(16) 0.25211(5) 0.0353(4) Uani 0.5 1 d . . P E 1
H43 H 0.8426 0.6400 0.2533 0.042 Uiso 0.5 1 calc R U P E 1
C44 C 0.78827(9) 0.77417(18) 0.22315(6) 0.0364(4) Uani 1 1 d . . . E 1
H44 H 0.8149 0.7931 0.2040 0.044 Uiso 1 1 calc R U . E 1
N10 N 0.80518(8) 0.68467(16) 0.25211(5) 0.0353(4) Uani 0.5 1 d . . P F 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 N1 2.1186(13) . ?
Mg1 N2 2.1396(13) . ?
Mg1 N4 2.2509(13) . ?
Mg1 N3 2.2538(13) . ?
Mg1 N6 2.3799(13) . ?
Mg1 N5 2.3861(13) . ?
N1 C1 1.3836(19) . ?
N1 C5 1.3909(19) . ?
N2 C10 1.3846(18) . ?
N2 C6 1.3936(19) . ?
N3 C11 1.3445(19) . ?
N3 C15 1.3449(18) . ?
N4 C16 1.340(2) . ?
N4 C20 1.345(2) . ?
N5 C25 1.3442(19) . ?
N5 C21 1.3444(19) . ?
N6 C26 1.344(2) . ?
N6 C30 1.344(2) . ?
C1 C2 1.351(2) . ?
C1 H1 0.977(18) . ?
C2 C3 1.503(2) . ?
C2 H2 0.980(18) . ?
C3 C4 1.505(2) . ?
C3 H3A 1.02(2) . ?
C3 H3B 1.000(19) . ?
C4 C5 1.349(2) . ?
C4 H4 0.98(2) . ?
C5 H5 0.984(18) . ?
C6 C7 1.344(2) . ?
C6 H6 0.967(18) . ?
C7 C8 1.498(2) . ?
C7 H7 0.96(2) . ?
C8 C9 1.507(2) . ?
C8 H8A 1.01(2) . ?
C8 H8B 1.00(2) . ?
C9 C10 1.348(2) . ?
C9 H9 0.952(19) . ?
C10 H10 0.963(18) . ?
C11 C12 1.383(2) . ?
C11 H11 0.966(19) . ?
C12 C13 1.386(2) . ?
C12 H12 0.96(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.99(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.98(2) . ?
C15 H15 0.999(18) . ?
C16 C17 1.387(2) . ?
C16 H16 0.954(18) . ?
C17 C18 1.379(3) . ?
C17 H17 0.93(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.97(2) . ?
C19 C20 1.384(2) . ?
C19 H19 0.97(2) . ?
C20 H20 0.938(19) . ?
C21 C22 1.389(2) . ?
C21 H21 0.952(19) . ?
C22 C23 1.386(2) . ?
C22 H22 0.97(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.978(18) . ?
C24 C25 1.391(2) . ?
C24 H24 0.971(18) . ?
C25 H25 0.960(18) . ?
C26 C27 1.390(2) . ?
C26 H26 0.998(19) . ?
C27 C28 1.379(3) . ?
C27 H27 0.96(2) . ?
C28 C29 1.382(3) . ?
C28 H28 0.99(2) . ?
C29 C30 1.386(2) . ?
C29 H29 0.97(2) . ?
C30 H30 0.962(19) . ?
N7 C31 1.339(2) . ?
N7 C35 1.344(2) . ?
C31 C32 1.384(3) . ?
C31 H31 0.98(2) . ?
C32 C33 1.379(3) . ?
C32 H32 0.99(2) . ?
C33 C34 1.381(3) . ?
C33 H33 0.98(2) . ?
C34 C35 1.380(3) . ?
C34 H34 0.97(2) . ?
C35 H35 0.95(2) . ?
C36 C37 1.325(3) . ?
C36 C36 1.368(4) 2_655 ?
C36 H36 0.9500 . ?
C37 C38 1.367(3) . ?
C37 H37 0.9500 . ?
C38 C38 1.376(5) 2_655 ?
C38 H38 0.9500 . ?
C39 C41 1.358(3) 7_565 ?
C39 C40 1.373(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(3) . ?
C40 H40 0.9500 . ?
C41 C39 1.358(3) 7_565 ?
C41 H41 0.9500 . ?
C42 C43 1.352(2) . ?
C42 C44 1.374(3) 7_665 ?
C42 H42 0.9500 . ?
C43 C44 1.362(2) . ?
C43 H43 0.9500 . ?
C44 C42 1.374(3) 7_665 ?
C44 H44 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
N1 Mg1 N2 176.21(5) . . ?
N1 Mg1 N4 89.63(5) . . ?
N2 Mg1 N4 93.12(5) . . ?
N1 Mg1 N3 89.27(5) . . ?
N2 Mg1 N3 88.14(5) . . ?
N4 Mg1 N3 176.15(5) . . ?
N1 Mg1 N6 89.92(5) . . ?
N2 Mg1 N6 87.41(5) . . ?
N4 Mg1 N6 91.57(5) . . ?
N3 Mg1 N6 92.11(5) . . ?
N1 Mg1 N5 91.65(5) . . ?
N2 Mg1 N5 91.11(5) . . ?
N4 Mg1 N5 86.56(5) . . ?
N3 Mg1 N5 89.78(5) . . ?
N6 Mg1 N5 177.56(5) . . ?
C1 N1 C5 111.59(12) . . ?
C1 N1 Mg1 122.76(10) . . ?
C5 N1 Mg1 125.53(10) . . ?
C10 N2 C6 111.27(12) . . ?
C10 N2 Mg1 126.03(10) . . ?
C6 N2 Mg1 122.39(10) . . ?
C11 N3 C15 117.21(13) . . ?
C11 N3 Mg1 120.92(10) . . ?
C15 N3 Mg1 121.65(10) . . ?
C16 N4 C20 116.89(13) . . ?
C16 N4 Mg1 121.99(10) . . ?
C20 N4 Mg1 121.11(10) . . ?
C25 N5 C21 116.58(12) . . ?
C25 N5 Mg1 120.15(10) . . ?
C21 N5 Mg1 122.97(10) . . ?
C26 N6 C30 116.78(13) . . ?
C26 N6 Mg1 121.68(10) . . ?
C30 N6 Mg1 121.15(10) . . ?
C2 C1 N1 127.65(14) . . ?
C2 C1 H1 116.9(10) . . ?
N1 C1 H1 115.5(10) . . ?
C1 C2 C3 122.38(15) . . ?
C1 C2 H2 118.5(11) . . ?
C3 C2 H2 119.1(11) . . ?
C2 C3 C4 108.51(13) . . ?
C2 C3 H3A 111.1(12) . . ?
C4 C3 H3A 111.6(12) . . ?
C2 C3 H3B 111.2(11) . . ?
C4 C3 H3B 112.5(11) . . ?
H3A C3 H3B 101.9(16) . . ?
C5 C4 C3 122.86(15) . . ?
C5 C4 H4 116.3(11) . . ?
C3 C4 H4 120.8(11) . . ?
C4 C5 N1 126.99(15) . . ?
C4 C5 H5 119.7(11) . . ?
N1 C5 H5 113.3(11) . . ?
C7 C6 N2 127.63(15) . . ?
C7 C6 H6 117.4(11) . . ?
N2 C6 H6 114.9(11) . . ?
C6 C7 C8 122.58(15) . . ?
C6 C7 H7 118.0(12) . . ?
C8 C7 H7 119.4(12) . . ?
C7 C8 C9 108.36(13) . . ?
C7 C8 H8A 110.7(13) . . ?
C9 C8 H8A 110.9(13) . . ?
C7 C8 H8B 111.3(12) . . ?
C9 C8 H8B 111.4(13) . . ?
H8A C8 H8B 104.2(17) . . ?
C10 C9 C8 122.84(14) . . ?
C10 C9 H9 117.9(12) . . ?
C8 C9 H9 119.2(12) . . ?
C9 C10 N2 127.14(14) . . ?
C9 C10 H10 118.6(11) . . ?
N2 C10 H10 114.3(11) . . ?
N3 C11 C12 123.36(14) . . ?
N3 C11 H11 115.3(11) . . ?
C12 C11 H11 121.2(11) . . ?
C11 C12 C13 118.78(15) . . ?
C11 C12 H12 117.9(12) . . ?
C13 C12 H12 123.3(12) . . ?
C12 C13 C14 118.52(15) . . ?
C12 C13 H13 122.2(13) . . ?
C14 C13 H13 119.2(13) . . ?
C15 C14 C13 119.02(15) . . ?
C15 C14 H14 117.3(11) . . ?
C13 C14 H14 123.7(11) . . ?
N3 C15 C14 123.09(15) . . ?
N3 C15 H15 115.8(10) . . ?
C14 C15 H15 121.1(10) . . ?
N4 C16 C17 123.17(15) . . ?
N4 C16 H16 115.2(11) . . ?
C17 C16 H16 121.6(11) . . ?
C18 C17 C16 119.06(16) . . ?
C18 C17 H17 122.9(13) . . ?
C16 C17 H17 118.1(13) . . ?
C17 C18 C19 118.62(15) . . ?
C17 C18 H18 122.0(12) . . ?
C19 C18 H18 119.4(12) . . ?
C18 C19 C20 118.77(16) . . ?
C18 C19 H19 122.8(13) . . ?
C20 C19 H19 118.5(13) . . ?
N4 C20 C19 123.48(15) . . ?
N4 C20 H20 115.1(12) . . ?
C19 C20 H20 121.3(12) . . ?
N5 C21 C22 123.54(14) . . ?
N5 C21 H21 117.5(11) . . ?
C22 C21 H21 119.0(11) . . ?
C23 C22 C21 118.91(14) . . ?
C23 C22 H22 122.2(11) . . ?
C21 C22 H22 118.8(11) . . ?
C24 C23 C22 118.54(14) . . ?
C24 C23 H23 120.2(10) . . ?
C22 C23 H23 121.3(10) . . ?
C23 C24 C25 118.69(14) . . ?
C23 C24 H24 120.7(11) . . ?
C25 C24 H24 120.6(11) . . ?
N5 C25 C24 123.73(14) . . ?
N5 C25 H25 116.3(10) . . ?
C24 C25 H25 119.9(10) . . ?
N6 C26 C27 123.30(16) . . ?
N6 C26 H26 116.7(10) . . ?
C27 C26 H26 119.9(10) . . ?
C28 C27 C26 118.93(16) . . ?
C28 C27 H27 124.4(14) . . ?
C26 C27 H27 116.6(14) . . ?
C27 C28 C29 118.59(16) . . ?
C27 C28 H28 120.3(13) . . ?
C29 C28 H28 121.1(13) . . ?
C28 C29 C30 118.95(17) . . ?
C28 C29 H29 121.9(14) . . ?
C30 C29 H29 119.0(14) . . ?
N6 C30 C29 123.41(15) . . ?
N6 C30 H30 116.3(11) . . ?
C29 C30 H30 120.3(11) . . ?
C31 N7 C35 116.02(17) . . ?
N7 C31 C32 123.97(18) . . ?
N7 C31 H31 116.2(13) . . ?
C32 C31 H31 119.8(13) . . ?
C33 C32 C31 118.76(17) . . ?
C33 C32 H32 119.6(13) . . ?
C31 C32 H32 121.7(13) . . ?
C32 C33 C34 118.46(18) . . ?
C32 C33 H33 121.8(14) . . ?
C34 C33 H33 119.7(14) . . ?
C35 C34 C33 118.81(17) . . ?
C35 C34 H34 119.6(13) . . ?
C33 C34 H34 121.5(14) . . ?
N7 C35 C34 123.96(16) . . ?
N7 C35 H35 115.5(13) . . ?
C34 C35 H35 120.5(13) . . ?
C37 C36 C36 119.91(12) . 2_655 ?
C37 C36 H36 120.0 . . ?
C36 C36 H36 120.0 2_655 . ?
C36 C37 C38 121.34(18) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C38 118.72(11) . 2_655 ?
C37 C38 H38 120.6 . . ?
C38 C38 H38 120.6 2_655 . ?
C41 C39 C40 120.63(17) 7_565 . ?
C41 C39 H39 119.7 7_565 . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 121.02(17) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C41 C40 118.35(19) 7_565 . ?
C39 C41 H41 120.8 7_565 . ?
C40 C41 H41 120.8 . . ?
C43 C42 C44 121.21(16) . 7_665 ?
C43 C42 H42 119.4 . . ?
C44 C42 H42 119.4 7_665 . ?
C42 C43 C44 116.99(16) . . ?
C42 C43 H43 121.5 . . ?
C44 C43 H43 121.5 . . ?
C43 C44 C42 121.79(16) . 7_665 ?
C43 C44 H44 119.1 . . ?
C42 C44 H44 119.1 7_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.4(2) . . . . ?
Mg1 N1 C1 C2 -175.80(12) . . . . ?
N1 C1 C2 C3 -1.4(2) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 N1 -1.3(2) . . . . ?
C1 N1 C5 C4 0.9(2) . . . . ?
Mg1 N1 C5 C4 177.02(12) . . . . ?
C10 N2 C6 C7 -1.7(2) . . . . ?
Mg1 N2 C6 C7 -175.66(13) . . . . ?
N2 C6 C7 C8 -2.0(3) . . . . ?
C6 C7 C8 C9 4.3(2) . . . . ?
C7 C8 C9 C10 -3.4(2) . . . . ?
C8 C9 C10 N2 0.1(2) . . . . ?
C6 N2 C10 C9 2.6(2) . . . . ?
Mg1 N2 C10 C9 176.36(12) . . . . ?
C15 N3 C11 C12 -0.8(2) . . . . ?
Mg1 N3 C11 C12 173.84(12) . . . . ?
N3 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C11 N3 C15 C14 1.2(2) . . . . ?
Mg1 N3 C15 C14 -173.43(11) . . . . ?
C13 C14 C15 N3 -0.5(2) . . . . ?
C20 N4 C16 C17 -0.5(2) . . . . ?
Mg1 N4 C16 C17 -179.39(12) . . . . ?
N4 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C16 N4 C20 C19 1.0(2) . . . . ?
Mg1 N4 C20 C19 179.92(13) . . . . ?
C18 C19 C20 N4 -0.5(3) . . . . ?
C25 N5 C21 C22 -0.2(2) . . . . ?
Mg1 N5 C21 C22 173.49(12) . . . . ?
N5 C21 C22 C23 -0.4(2) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C21 N5 C25 C24 0.8(2) . . . . ?
Mg1 N5 C25 C24 -173.09(12) . . . . ?
C23 C24 C25 N5 -0.8(2) . . . . ?
C30 N6 C26 C27 -1.4(2) . . . . ?
Mg1 N6 C26 C27 171.47(14) . . . . ?
N6 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C26 N6 C30 C29 1.8(2) . . . . ?
Mg1 N6 C30 C29 -171.07(14) . . . . ?
C28 C29 C30 N6 -0.5(3) . . . . ?
C35 N7 C31 C32 0.9(3) . . . . ?
N7 C31 C32 C33 -1.1(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C31 N7 C35 C34 0.5(3) . . . . ?
C33 C34 C35 N7 -1.6(3) . . . . ?
C36 C36 C37 C38 2.0(4) 2_655 . . . ?
C36 C37 C38 C38 -0.4(4) . . . 2_655 ?
C41 C39 C40 C41 -0.2(3) 7_565 . . . ?
C39 C40 C41 C39 0.2(3) . . . 7_565 ?
C44 C42 C43 C44 1.0(3) 7_665 . . . ?
C42 C43 C44 C42 -1.0(3) . . . 7_665 ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1835301'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H31 Mg N5'
_chemical_formula_sum            'C16 H31 Mg N5'
_chemical_formula_weight         317.77

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   20.2890(15)
_cell_length_b                   7.5500(5)
_cell_length_c                   23.1460(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.814(5)
_cell_angle_gamma                90
_cell_volume                     3545.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7378
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   'STOE X-Red32'

_exptl_special_details           
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'


_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measurement_details      
; 2342 frames, detector distance = 60 mm
;

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050

_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_reflns_number            27730
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         27.502
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4072
_reflns_number_gt                2698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;

_computing_molecular_graphics    ?

_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)+(0.0729P)²+3.2893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4072
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1362
_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 0.41955(4) 0.37904(11) 0.37339(3) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.34502(10) 0.2122(3) 0.36105(8) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.37892(10) 0.3601(3) 0.46530(8) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.38631(10) 0.6521(3) 0.38257(8) 0.0259(5) Uani 1 1 d . . . . .
N4 N 0.39472(10) 0.4449(3) 0.27924(8) 0.0256(5) Uani 1 1 d . . . . .
N5 N 0.51737(10) 0.3325(3) 0.37791(9) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.30234(12) 0.1700(4) 0.40791(11) 0.0275(5) Uani 1 1 d . . . . .
H1A H 0.2603(13) 0.246(3) 0.4088(11) 0.028(7) Uiso 1 1 d . . . . .
H1B H 0.2841(12) 0.047(4) 0.4080(11) 0.030(7) Uiso 1 1 d . . . . .
C2 C 0.34097(13) 0.1917(3) 0.46428(11) 0.0266(5) Uani 1 1 d . . . . .
H2A H 0.3141(13) 0.184(4) 0.4976(12) 0.032(7) Uiso 1 1 d . . . . .
H2B H 0.3742(12) 0.091(3) 0.4653(10) 0.021(6) Uiso 1 1 d . . . . .
C3 C 0.33413(13) 0.5137(3) 0.46829(11) 0.0291(6) Uani 1 1 d . . . . .
H3A H 0.3223(12) 0.538(3) 0.5073(12) 0.028(7) Uiso 1 1 d . . . . .
H3B H 0.2926(14) 0.478(4) 0.4481(12) 0.035(8) Uiso 1 1 d . . . . .
C4 C 0.36453(14) 0.6782(4) 0.44324(11) 0.0299(6) Uani 1 1 d . . . . .
H4A H 0.4055(12) 0.717(3) 0.4663(11) 0.025(7) Uiso 1 1 d . . . . .
H4B H 0.3331(12) 0.772(3) 0.4466(10) 0.023(6) Uiso 1 1 d . . . . .
C5 C 0.32866(13) 0.6489(4) 0.34196(11) 0.0289(6) Uani 1 1 d . . . . .
H5A H 0.3052(13) 0.770(4) 0.3418(11) 0.032(7) Uiso 1 1 d . . . . .
H5B H 0.2967(12) 0.561(4) 0.3549(11) 0.027(7) Uiso 1 1 d . . . . .
C6 C 0.34883(13) 0.5992(4) 0.28099(11) 0.0293(6) Uani 1 1 d . . . . .
H6A H 0.3720(13) 0.700(4) 0.2635(12) 0.037(8) Uiso 1 1 d . . . . .
H6B H 0.3087(12) 0.573(3) 0.2594(10) 0.020(6) Uiso 1 1 d . . . . .
C7 C 0.36033(13) 0.2801(4) 0.26093(11) 0.0294(6) Uani 1 1 d . . . . .
H7A H 0.3948(12) 0.193(4) 0.2554(11) 0.024(6) Uiso 1 1 d . . . . .
H7B H 0.3403(13) 0.300(4) 0.2205(12) 0.033(7) Uiso 1 1 d . . . . .
C8 C 0.31218(13) 0.2147(4) 0.30611(11) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.2956(12) 0.089(4) 0.2911(11) 0.030(7) Uiso 1 1 d . . . . .
H8B H 0.2714(12) 0.293(3) 0.3056(10) 0.019(6) Uiso 1 1 d . . . . .
C9 C 0.42386(14) 0.3601(4) 0.51567(11) 0.0315(6) Uani 1 1 d . . . . .
H9A H 0.4564(12) 0.262(3) 0.5117(10) 0.023(6) Uiso 1 1 d . . . . .
H9B H 0.4463(14) 0.476(4) 0.5176(12) 0.040(8) Uiso 1 1 d . . . . .
H9C H 0.4007(15) 0.336(4) 0.5523(13) 0.045(8) Uiso 1 1 d . . . . .
C10 C 0.43213(14) 0.7950(4) 0.36704(13) 0.0332(6) Uani 1 1 d . . . . .
H10A H 0.4498(13) 0.768(4) 0.3265(12) 0.036(7) Uiso 1 1 d . . . . .
H10B H 0.4685(15) 0.793(4) 0.3969(13) 0.043(8) Uiso 1 1 d . . . . .
H10C H 0.4101(14) 0.911(4) 0.3676(12) 0.041(8) Uiso 1 1 d . . . . .
C11 C 0.44833(14) 0.4797(4) 0.23804(12) 0.0319(6) Uani 1 1 d . . . . .
H11A H 0.4812(12) 0.382(3) 0.2417(10) 0.021(6) Uiso 1 1 d . . . . .
H11B H 0.4320(12) 0.483(3) 0.1970(11) 0.024(6) Uiso 1 1 d . . . . .
H11C H 0.4699(14) 0.589(4) 0.2489(12) 0.040(8) Uiso 1 1 d . . . . .
C12 C 0.54098(12) 0.1840(3) 0.40743(10) 0.0264(5) Uani 1 1 d . . . . .
H12 H 0.5079(12) 0.114(3) 0.4288(11) 0.027(7) Uiso 1 1 d . . . . .
C13 C 0.60358(13) 0.1288(4) 0.41127(11) 0.0302(6) Uani 1 1 d . . . . .
H13 H 0.6127(14) 0.022(4) 0.4328(13) 0.047(9) Uiso 1 1 d . . . . .
C14 C 0.65849(13) 0.2222(4) 0.38092(12) 0.0308(6) Uani 1 1 d . . . . .
H14A H 0.6816(13) 0.136(4) 0.3539(12) 0.034(7) Uiso 1 1 d . . . . .
H14B H 0.6945(15) 0.258(4) 0.4102(13) 0.048(9) Uiso 1 1 d . . . . .
C15 C 0.63170(12) 0.3839(4) 0.35103(11) 0.0294(6) Uani 1 1 d . . . . .
H15 H 0.6606(13) 0.457(4) 0.3315(11) 0.029(7) Uiso 1 1 d . . . . .
C16 C 0.56767(12) 0.4242(3) 0.35124(11) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.5556(14) 0.530(4) 0.3308(13) 0.049(9) 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 N1 1.986(2) . ?
Mg1 N5 2.017(2) . ?
Mg1 N3 2.181(2) . ?
Mg1 N4 2.285(2) . ?
Mg1 N2 2.297(2) . ?
Mg1 C5 2.836(3) . ?
N1 C8 1.427(3) . ?
N1 C1 1.433(3) . ?
N2 C9 1.470(3) . ?
N2 C3 1.476(3) . ?
N2 C2 1.487(3) . ?
N3 C10 1.472(3) . ?
N3 C5 1.490(3) . ?
N3 C4 1.491(3) . ?
N4 C11 1.480(3) . ?
N4 C7 1.485(3) . ?
N4 C6 1.492(3) . ?
N5 C16 1.386(3) . ?
N5 C12 1.394(3) . ?
C1 C2 1.521(3) . ?
C1 H1A 1.03(3) . ?
C1 H1B 1.00(3) . ?
C2 H2A 0.95(3) . ?
C2 H2B 1.02(2) . ?
C3 C4 1.506(4) . ?
C3 H3A 0.96(3) . ?
C3 H3B 0.99(3) . ?
C4 H4A 1.02(3) . ?
C4 H4B 0.96(3) . ?
C5 C6 1.522(3) . ?
C5 H5A 1.03(3) . ?
C5 H5B 0.98(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.97(2) . ?
C7 C8 1.523(4) . ?
C7 H7A 0.97(3) . ?
C7 H7B 1.03(3) . ?
C8 H8A 1.07(3) . ?
C8 H8B 1.02(2) . ?
C9 H9A 0.99(3) . ?
C9 H9B 0.99(3) . ?
C9 H9C 0.99(3) . ?
C10 H10A 1.03(3) . ?
C10 H10B 1.00(3) . ?
C10 H10C 0.98(3) . ?
C11 H11A 1.00(3) . ?
C11 H11B 1.00(3) . ?
C11 H11C 0.96(3) . ?
C12 C13 1.339(4) . ?
C12 H12 0.99(2) . ?
C13 C14 1.502(4) . ?
C13 H13 0.97(3) . ?
C14 C15 1.501(4) . ?
C14 H14A 1.02(3) . ?
C14 H14B 1.03(3) . ?
C15 C16 1.334(3) . ?
C15 H15 0.93(3) . ?
C16 H16 0.96(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N5 130.07(9) . . ?
N1 Mg1 N3 112.20(9) . . ?
N5 Mg1 N3 117.73(9) . . ?
N1 Mg1 N4 81.00(8) . . ?
N5 Mg1 N4 106.91(8) . . ?
N3 Mg1 N4 79.80(8) . . ?
N1 Mg1 N2 79.12(8) . . ?
N5 Mg1 N2 107.88(8) . . ?
N3 Mg1 N2 81.54(7) . . ?
N4 Mg1 N2 145.07(8) . . ?
N1 Mg1 C5 85.86(9) . . ?
N5 Mg1 C5 140.74(9) . . ?
N3 Mg1 C5 31.22(7) . . ?
N4 Mg1 C5 57.67(7) . . ?
N2 Mg1 C5 92.38(7) . . ?
C8 N1 C1 113.4(2) . . ?
C8 N1 Mg1 117.69(16) . . ?
C1 N1 Mg1 119.95(16) . . ?
C9 N2 C3 109.8(2) . . ?
C9 N2 C2 109.1(2) . . ?
C3 N2 C2 110.74(19) . . ?
C9 N2 Mg1 120.52(15) . . ?
C3 N2 Mg1 102.94(14) . . ?
C2 N2 Mg1 103.36(14) . . ?
C10 N3 C5 110.5(2) . . ?
C10 N3 C4 109.3(2) . . ?
C5 N3 C4 110.84(19) . . ?
C10 N3 Mg1 118.15(16) . . ?
C5 N3 Mg1 99.46(15) . . ?
C4 N3 Mg1 108.22(15) . . ?
C11 N4 C7 108.2(2) . . ?
C11 N4 C6 110.1(2) . . ?
C7 N4 C6 111.8(2) . . ?
C11 N4 Mg1 119.94(16) . . ?
C7 N4 Mg1 100.73(14) . . ?
C6 N4 Mg1 105.86(14) . . ?
C16 N5 C12 111.7(2) . . ?
C16 N5 Mg1 128.34(17) . . ?
C12 N5 Mg1 119.77(16) . . ?
N1 C1 C2 108.4(2) . . ?
N1 C1 H1A 113.7(14) . . ?
C2 C1 H1A 110.0(14) . . ?
N1 C1 H1B 115.7(15) . . ?
C2 C1 H1B 106.5(15) . . ?
H1A C1 H1B 102(2) . . ?
N2 C2 C1 111.5(2) . . ?
N2 C2 H2A 110.0(17) . . ?
C1 C2 H2A 113.2(16) . . ?
N2 C2 H2B 107.2(14) . . ?
C1 C2 H2B 105.9(14) . . ?
H2A C2 H2B 109(2) . . ?
N2 C3 C4 112.0(2) . . ?
N2 C3 H3A 111.1(16) . . ?
C4 C3 H3A 108.3(16) . . ?
N2 C3 H3B 106.4(16) . . ?
C4 C3 H3B 113.1(16) . . ?
H3A C3 H3B 106(2) . . ?
N3 C4 C3 112.5(2) . . ?
N3 C4 H4A 106.2(14) . . ?
C3 C4 H4A 111.8(14) . . ?
N3 C4 H4B 112.4(15) . . ?
C3 C4 H4B 107.6(15) . . ?
H4A C4 H4B 106(2) . . ?
N3 C5 C6 111.7(2) . . ?
N3 C5 Mg1 49.32(11) . . ?
C6 C5 Mg1 83.00(14) . . ?
N3 C5 H5A 110.2(15) . . ?
C6 C5 H5A 110.3(14) . . ?
Mg1 C5 H5A 159.5(15) . . ?
N3 C5 H5B 109.6(15) . . ?
C6 C5 H5B 107.7(15) . . ?
Mg1 C5 H5B 82.2(15) . . ?
H5A C5 H5B 107(2) . . ?
N4 C6 C5 113.2(2) . . ?
N4 C6 H6A 106.8(16) . . ?
C5 C6 H6A 109.1(16) . . ?
N4 C6 H6B 110.5(15) . . ?
C5 C6 H6B 107.0(14) . . ?
H6A C6 H6B 110(2) . . ?
N4 C7 C8 112.3(2) . . ?
N4 C7 H7A 105.7(15) . . ?
C8 C7 H7A 109.8(15) . . ?
N4 C7 H7B 108.3(16) . . ?
C8 C7 H7B 115.1(15) . . ?
H7A C7 H7B 105(2) . . ?
N1 C8 C7 108.7(2) . . ?
N1 C8 H8A 114.8(14) . . ?
C7 C8 H8A 105.5(13) . . ?
N1 C8 H8B 112.9(13) . . ?
C7 C8 H8B 109.5(13) . . ?
H8A C8 H8B 105.1(19) . . ?
N2 C9 H9A 109.4(15) . . ?
N2 C9 H9B 108.5(17) . . ?
H9A C9 H9B 111(2) . . ?
N2 C9 H9C 112.4(18) . . ?
H9A C9 H9C 105(2) . . ?
H9B C9 H9C 110(2) . . ?
N3 C10 H10A 107.9(15) . . ?
N3 C10 H10B 106.5(17) . . ?
H10A C10 H10B 111(2) . . ?
N3 C10 H10C 111.2(17) . . ?
H10A C10 H10C 111(2) . . ?
H10B C10 H10C 109(2) . . ?
N4 C11 H11A 108.0(13) . . ?
N4 C11 H11B 112.3(14) . . ?
H11A C11 H11B 108(2) . . ?
N4 C11 H11C 108.5(17) . . ?
H11A C11 H11C 108(2) . . ?
H11B C11 H11C 112(2) . . ?
C13 C12 N5 127.0(2) . . ?
C13 C12 H12 116.6(15) . . ?
N5 C12 H12 116.3(15) . . ?
C12 C13 C14 122.2(2) . . ?
C12 C13 H13 118.0(17) . . ?
C14 C13 H13 119.7(17) . . ?
C15 C14 C13 109.4(2) . . ?
C15 C14 H14A 113.8(15) . . ?
C13 C14 H14A 109.6(15) . . ?
C15 C14 H14B 109.8(18) . . ?
C13 C14 H14B 110.0(17) . . ?
H14A C14 H14B 104(2) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.2(16) . . ?
C14 C15 H15 118.8(16) . . ?
C15 C16 N5 127.7(2) . . ?
C15 C16 H16 115.5(18) . . ?
N5 C16 H16 116.9(18) . . ?

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
C8 N1 C1 C2 -173.7(2) . . . . ?
Mg1 N1 C1 C2 -27.2(3) . . . . ?
C9 N2 C2 C1 -170.3(2) . . . . ?
C3 N2 C2 C1 68.8(2) . . . . ?
Mg1 N2 C2 C1 -40.9(2) . . . . ?
N1 C1 C2 N2 46.1(3) . . . . ?
C9 N2 C3 C4 85.1(3) . . . . ?
C2 N2 C3 C4 -154.3(2) . . . . ?
Mg1 N2 C3 C4 -44.4(2) . . . . ?
C10 N3 C4 C3 -163.3(2) . . . . ?
C5 N3 C4 C3 74.7(3) . . . . ?
Mg1 N3 C4 C3 -33.4(3) . . . . ?
N2 C3 C4 N3 55.8(3) . . . . ?
C10 N3 C5 C6 66.0(3) . . . . ?
C4 N3 C5 C6 -172.7(2) . . . . ?
Mg1 N3 C5 C6 -59.0(2) . . . . ?
C10 N3 C5 Mg1 125.0(2) . . . . ?
C4 N3 C5 Mg1 -113.7(2) . . . . ?
C11 N4 C6 C5 -136.7(2) . . . . ?
C7 N4 C6 C5 103.1(2) . . . . ?
Mg1 N4 C6 C5 -5.6(3) . . . . ?
N3 C5 C6 N4 45.3(3) . . . . ?
Mg1 C5 C6 N4 4.4(2) . . . . ?
C11 N4 C7 C8 170.0(2) . . . . ?
C6 N4 C7 C8 -68.7(3) . . . . ?
Mg1 N4 C7 C8 43.4(2) . . . . ?
C1 N1 C8 C7 173.9(2) . . . . ?
Mg1 N1 C8 C7 26.6(3) . . . . ?
N4 C7 C8 N1 -48.9(3) . . . . ?
C16 N5 C12 C13 -0.1(4) . . . . ?
Mg1 N5 C12 C13 175.5(2) . . . . ?
N5 C12 C13 C14 -2.2(4) . . . . ?
C12 C13 C14 C15 3.4(3) . . . . ?
C13 C14 C15 C16 -2.9(3) . . . . ?
C14 C15 C16 N5 1.0(4) . . . . ?
C12 N5 C16 C15 0.7(4) . . . . ?
Mg1 N5 C16 C15 -174.4(2) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4






#==END

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1835300'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H45 Mg N5 Si, C7 H8'
_chemical_formula_sum            'C41 H53 Mg N5 Si'
_chemical_formula_weight         668.28

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.5892(8)
_cell_length_b                   14.8942(17)
_cell_length_c                   18.236(2)
_cell_angle_alpha                67.9347(19)
_cell_angle_beta                 81.964(2)
_cell_angle_gamma                78.815(2)
_cell_volume                     1869.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2849
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23152
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7835
_reflns_number_gt                5784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  ?


_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)+(0.0598P)²+1.2470P] 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_number_reflns         7835
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Si1 Si 0.78545(8) 0.39632(4) 0.23229(3) 0.02075(15) Uani 1 1 d . . . . .
Mg1 Mg 0.56764(10) 0.15868(6) 0.58998(4) 0.02281(19) Uani 1 1 d . . . . .
N1 N 0.7166(3) 0.13428(16) 0.67925(12) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.6206(3) -0.00872(14) 0.63956(11) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.2914(2) 0.13299(15) 0.63287(11) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.4604(3) 0.29591(16) 0.62113(13) 0.0364(5) Uani 1 1 d . . . . .
N5 N 0.6095(3) 0.20629(14) 0.47044(11) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.7762(3) 0.0361(2) 0.72903(15) 0.0387(6) Uani 1 1 d . . . . .
H1A H 0.6920 0.0164 0.7769 0.046 Uiso 1 1 calc R U . . .
H1B H 0.8970 0.0310 0.7462 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7839(3) -0.03035(19) 0.68307(16) 0.0361(6) Uani 1 1 d . . . . .
H2A H 0.8911 -0.0228 0.6448 0.043 Uiso 1 1 calc R U . . .
H2B H 0.7973 -0.0993 0.7202 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4604(3) -0.03544(18) 0.69539(15) 0.0321(6) Uani 1 1 d . . . . .
H3A H 0.4571 -0.1063 0.7107 0.039 Uiso 0.644(4) 1 calc R U P A 1
H3B H 0.4699 -0.0227 0.7441 0.039 Uiso 0.644(4) 1 calc R U P A 1
H3C H 0.5017 -0.0814 0.7475 0.039 Uiso 0.356(4) 1 calc R U P A 2
H3D H 0.3915 -0.0702 0.6752 0.039 Uiso 0.356(4) 1 calc R U P A 2
C4A C 0.2952(5) 0.0204(3) 0.6596(2) 0.0266(9) Uani 0.644(4) 1 d . . P A 1
H4A H 0.1914 0.0014 0.6984 0.032 Uiso 0.644(4) 1 calc R U P A 1
H4B H 0.2821 0.0040 0.6131 0.032 Uiso 0.644(4) 1 calc R U P A 1
C5A C 0.2678(5) 0.1599(3) 0.7022(2) 0.0284(10) Uani 0.644(4) 1 d . . P A 1
H5A H 0.3548 0.1161 0.7411 0.034 Uiso 0.644(4) 1 calc R U P A 1
H5B H 0.1446 0.1528 0.7276 0.034 Uiso 0.644(4) 1 calc R U P A 1
C4B C 0.3249(9) 0.0594(5) 0.7082(4) 0.0279(17) Uani 0.356(4) 1 d . . P A 2
H4C H 0.2101 0.0390 0.7368 0.033 Uiso 0.356(4) 1 calc R U P A 2
H4D H 0.3815 0.0854 0.7403 0.033 Uiso 0.356(4) 1 calc R U P A 2
C5B C 0.1922(8) 0.2311(5) 0.6480(4) 0.0255(16) Uani 0.356(4) 1 d . . P A 2
H5C H 0.1481 0.2800 0.5974 0.031 Uiso 0.356(4) 1 calc R U P A 2
H5D H 0.0862 0.2154 0.6861 0.031 Uiso 0.356(4) 1 calc R U P A 2
C6 C 0.2993(4) 0.2714(2) 0.67649(16) 0.0386(6) Uani 1 1 d . . . . .
H6A H 0.1917 0.3153 0.6511 0.046 Uiso 0.644(4) 1 calc R U P A 1
H6B H 0.3111 0.2845 0.7248 0.046 Uiso 0.644(4) 1 calc R U P A 1
H6C H 0.3375 0.2247 0.7289 0.046 Uiso 0.356(4) 1 calc R U P A 2
H6D H 0.2309 0.3316 0.6837 0.046 Uiso 0.356(4) 1 calc R U P A 2
C7 C 0.6115(4) 0.3012(2) 0.6623(2) 0.0509(8) Uani 1 1 d . . . . .
H7A H 0.5682 0.3461 0.6919 0.061 Uiso 1 1 calc R U . . .
H7B H 0.7078 0.3290 0.6223 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6882(4) 0.2029(2) 0.71888(19) 0.0481(8) Uani 1 1 d . . . . .
H8A H 0.8036 0.2067 0.7361 0.058 Uiso 1 1 calc R U . . .
H8B H 0.6036 0.1816 0.7664 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6525(4) -0.06532(18) 0.58661(16) 0.0358(6) Uani 1 1 d . . . . .
H9A H 0.7510 -0.0430 0.5468 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5429 -0.0555 0.5601 0.054 Uiso 1 1 calc R U . . .
H9C H 0.6849 -0.1351 0.6178 0.054 Uiso 1 1 calc R U . . .
C10A C 0.1451(5) 0.1788(4) 0.5800(2) 0.0298(9) Uani 0.644(4) 1 d . . P A 1
H10A H 0.0303 0.1628 0.6097 0.045 Uiso 0.644(4) 1 calc R U P A 1
H10B H 0.1657 0.1543 0.5362 0.045 Uiso 0.644(4) 1 calc R U P A 1
H10C H 0.1413 0.2501 0.5588 0.045 Uiso 0.644(4) 1 calc R U P A 1
C10B C 0.1768(10) 0.1181(7) 0.5838(4) 0.0302(18) Uani 0.356(4) 1 d . . P A 2
H10D H 0.0535 0.1188 0.6085 0.045 Uiso 0.356(4) 1 calc R U P A 2
H10E H 0.2200 0.0547 0.5777 0.045 Uiso 0.356(4) 1 calc R U P A 2
H10F H 0.1783 0.1706 0.5315 0.045 Uiso 0.356(4) 1 calc R U P A 2
C11 C 0.4172(4) 0.3912(2) 0.55721(19) 0.0507(8) Uani 1 1 d . . . . .
H11A H 0.3115 0.3909 0.5320 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5200 0.4028 0.5176 0.076 Uiso 1 1 calc R U . . .
H11C H 0.3914 0.4434 0.5794 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7568(3) 0.17252(16) 0.42803(14) 0.0256(5) Uani 1 1 d . . . . .
H12 H 0.842(3) 0.1209(19) 0.4613(15) 0.031(7) Uiso 1 1 d . . . . .
C13 C 0.7894(3) 0.20388(17) 0.34900(14) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.901(4) 0.175(2) 0.3279(17) 0.045(8) Uiso 1 1 d . . . . .
C14 C 0.6691(3) 0.28715(17) 0.29279(13) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.638(4) 0.265(2) 0.2517(17) 0.044(8) Uiso 1 1 d . . . . .
C15 C 0.5019(3) 0.31381(17) 0.34131(14) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.409(3) 0.3610(17) 0.3120(14) 0.024(6) Uiso 1 1 d . . . . .
C16 C 0.4859(3) 0.27581(17) 0.42045(14) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.375(3) 0.2979(17) 0.4463(14) 0.022(6) Uiso 1 1 d . . . . .
C17 C 0.8990(3) 0.44076(16) 0.29428(13) 0.0220(5) Uani 1 1 d . . . . .
C18 C 0.8810(3) 0.40546(17) 0.37741(13) 0.0252(5) Uani 1 1 d . . . . .
H18 H 0.8010 0.3597 0.4050 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9785(3) 0.43655(18) 0.41992(14) 0.0308(5) Uani 1 1 d . . . . .
H19 H 0.9653 0.4116 0.4763 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0947(3) 0.50353(19) 0.38091(15) 0.0317(6) Uani 1 1 d . . . . .
H20 H 1.1612 0.5244 0.4104 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1139(3) 0.54028(18) 0.29868(14) 0.0291(5) Uani 1 1 d . . . . .
H21 H 1.1927 0.5868 0.2715 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0173(3) 0.50867(17) 0.25657(13) 0.0257(5) Uani 1 1 d . . . . .
H22 H 1.0317 0.5338 0.2002 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6135(3) 0.49643(17) 0.17325(12) 0.0226(5) Uani 1 1 d . . . . .
C24 C 0.4949(3) 0.47370(19) 0.13282(14) 0.0307(5) Uani 1 1 d . . . . .
H24 H 0.5063 0.4082 0.1347 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3615(3) 0.5436(2) 0.09011(14) 0.0356(6) Uani 1 1 d . . . . .
H25 H 0.2828 0.5257 0.0635 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3430(3) 0.6389(2) 0.08629(14) 0.0360(6) Uani 1 1 d . . . . .
H26 H 0.2522 0.6871 0.0566 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4570(3) 0.66473(19) 0.12572(14) 0.0343(6) Uani 1 1 d . . . . .
H27 H 0.4440 0.7304 0.1235 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5909(3) 0.59360(17) 0.16866(13) 0.0262(5) Uani 1 1 d . . . . .
H28 H 0.6686 0.6118 0.1954 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9668(3) 0.36120(16) 0.16186(13) 0.0235(5) Uani 1 1 d . . . . .
C30 C 1.1323(3) 0.30864(17) 0.18856(14) 0.0267(5) Uani 1 1 d . . . . .
H30 H 1.1546 0.2928 0.2423 0.032 Uiso 1 1 calc R U . . .
C31 C 1.2662(3) 0.27857(18) 0.13850(14) 0.0297(5) Uani 1 1 d . . . . .
H31 H 1.3773 0.2416 0.1585 0.036 Uiso 1 1 calc R U . . .
C32 C 1.2381(3) 0.30239(19) 0.06007(15) 0.0347(6) Uani 1 1 d . . . . .
H32 H 1.3294 0.2820 0.0258 0.042 Uiso 1 1 calc R U . . .
C33 C 1.0766(4) 0.3559(2) 0.03159(16) 0.0489(8) Uani 1 1 d . . . . .
H33 H 1.0572 0.3737 -0.0228 0.059 Uiso 1 1 calc R U . . .
C34 C 0.9419(4) 0.3840(2) 0.08223(15) 0.0412(7) Uani 1 1 d . . . . .
H34 H 0.8301 0.4196 0.0620 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1586(7) 0.0674(4) 0.9062(2) 0.1003(19) Uani 1 1 d . . . . .
C36 C 0.3382(5) 0.0251(4) 0.91903(18) 0.0810(14) Uani 1 1 d . . . . .
H36 H 0.4223 0.0596 0.9271 0.097 Uiso 1 1 calc R U . . .
C37 C 0.3864(7) -0.0680(4) 0.9194(2) 0.0849(13) Uani 1 1 d . . . . .
H37 H 0.5088 -0.0966 0.9272 0.102 Uiso 1 1 calc R U . . .
C38 C 0.2707(9) -0.1267(4) 0.9091(2) 0.116(2) Uani 1 1 d . . . . .
H38 H 0.3104 -0.1919 0.9107 0.139 Uiso 1 1 calc R U . . .
C39 C 0.1072(7) -0.0830(4) 0.8973(2) 0.110(2) Uani 1 1 d . . . . .
H39 H 0.0259 -0.1185 0.8886 0.132 Uiso 1 1 calc R U . . .
C40 C 0.0361(5) 0.0149(3) 0.89603(18) 0.0649(10) Uani 1 1 d . . . . .
H40 H -0.0871 0.0419 0.8887 0.078 Uiso 1 1 calc R U . . .
C41 C 0.0928(9) 0.1635(4) 0.9020(2) 0.140(3) Uani 1 1 d . . . . .
H41A H 0.1742 0.1852 0.9270 0.210 Uiso 1 1 calc R U . . .
H41B H -0.0272 0.1658 0.9298 0.210 Uiso 1 1 calc R U . . .
H41C H 0.0852 0.2067 0.8463 0.210 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
Si1 C17 1.875(2) . ?
Si1 C23 1.875(2) . ?
Si1 C29 1.884(2) . ?
Si1 C14 1.891(2) . ?
Mg1 N1 1.993(2) . ?
Mg1 N5 2.022(2) . ?
Mg1 N3 2.1862(19) . ?
Mg1 N2 2.284(2) . ?
Mg1 N4 2.293(2) . ?
Mg1 C4B 2.789(6) . ?
Mg1 C5A 2.842(4) . ?
N1 C1 1.424(3) . ?
N1 C8 1.427(3) . ?
N2 C9 1.473(3) . ?
N2 C2 1.483(3) . ?
N2 C3 1.487(3) . ?
N3 C4B 1.419(7) . ?
N3 C10B 1.431(7) . ?
N3 C5A 1.443(4) . ?
N3 C10A 1.463(4) . ?
N3 C4A 1.556(4) . ?
N3 C5B 1.611(7) . ?
N4 C11 1.471(4) . ?
N4 C6 1.483(3) . ?
N4 C7 1.485(4) . ?
N5 C12 1.391(3) . ?
N5 C16 1.392(3) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4A 1.451(4) . ?
C3 C4B 1.651(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A C6 1.604(5) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B C6 1.354(7) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.501(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.340(3) . ?
C12 H12 0.97(3) . ?
C13 C14 1.513(3) . ?
C13 H13 0.97(3) . ?
C14 C15 1.518(3) . ?
C14 H14 0.99(3) . ?
C15 C16 1.335(3) . ?
C15 H15 0.95(2) . ?
C16 H16 0.97(2) . ?
C17 C22 1.399(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.396(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 C34 1.393(3) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.396(7) . ?
C35 C41 1.398(7) . ?
C35 C36 1.399(6) . ?
C36 C37 1.362(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.428(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.290(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.446(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C17 Si1 C23 110.71(10) . . ?
C17 Si1 C29 106.47(10) . . ?
C23 Si1 C29 108.88(10) . . ?
C17 Si1 C14 113.22(10) . . ?
C23 Si1 C14 108.01(10) . . ?
C29 Si1 C14 109.47(10) . . ?
N1 Mg1 N5 135.12(9) . . ?
N1 Mg1 N3 111.38(8) . . ?
N5 Mg1 N3 113.44(8) . . ?
N1 Mg1 N2 79.33(8) . . ?
N5 Mg1 N2 109.08(8) . . ?
N3 Mg1 N2 81.71(7) . . ?
N1 Mg1 N4 79.35(9) . . ?
N5 Mg1 N4 106.06(8) . . ?
N3 Mg1 N4 80.12(8) . . ?
N2 Mg1 N4 144.53(8) . . ?
N1 Mg1 C4B 84.91(15) . . ?
N5 Mg1 C4B 138.69(15) . . ?
N3 Mg1 C4B 30.14(14) . . ?
N2 Mg1 C4B 61.51(15) . . ?
N4 Mg1 C4B 88.63(16) . . ?
N1 Mg1 C5A 85.40(10) . . ?
N5 Mg1 C5A 136.51(10) . . ?
N3 Mg1 C5A 29.88(9) . . ?
N2 Mg1 C5A 90.80(10) . . ?
N4 Mg1 C5A 59.50(9) . . ?
C1 N1 C8 113.6(2) . . ?
C1 N1 Mg1 119.46(17) . . ?
C8 N1 Mg1 119.29(18) . . ?
C9 N2 C2 108.34(19) . . ?
C9 N2 C3 109.80(19) . . ?
C2 N2 C3 111.03(19) . . ?
C9 N2 Mg1 121.12(15) . . ?
C2 N2 Mg1 102.67(14) . . ?
C3 N2 Mg1 103.56(14) . . ?
C4B N3 C10B 118.8(5) . . ?
C5A N3 C10A 113.7(3) . . ?
C5A N3 C4A 109.0(2) . . ?
C10A N3 C4A 106.0(3) . . ?
C4B N3 C5B 107.2(4) . . ?
C10B N3 C5B 104.7(5) . . ?
C4B N3 Mg1 99.2(3) . . ?
C10B N3 Mg1 120.6(3) . . ?
C5A N3 Mg1 101.12(17) . . ?
C10A N3 Mg1 120.40(19) . . ?
C4A N3 Mg1 106.06(16) . . ?
C5B N3 Mg1 105.2(2) . . ?
C11 N4 C6 110.3(2) . . ?
C11 N4 C7 108.2(2) . . ?
C6 N4 C7 111.6(2) . . ?
C11 N4 Mg1 119.59(17) . . ?
C6 N4 Mg1 105.02(15) . . ?
C7 N4 Mg1 101.81(15) . . ?
C12 N5 C16 111.79(19) . . ?
C12 N5 Mg1 125.63(16) . . ?
C16 N5 Mg1 122.53(15) . . ?
N1 C1 C2 108.7(2) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 112.3(2) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4A C3 N2 111.1(2) . . ?
N2 C3 C4B 113.8(3) . . ?
C4A C3 H3A 109.4 . . ?
N2 C3 H3A 109.4 . . ?
C4A C3 H3B 109.4 . . ?
N2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C3 H3C 108.8 . . ?
C4B C3 H3C 108.8 . . ?
N2 C3 H3D 108.8 . . ?
C4B C3 H3D 108.8 . . ?
H3C C3 H3D 107.7 . . ?
C3 C4A N3 112.4(2) . . ?
C3 C4A H4A 109.1 . . ?
N3 C4A H4A 109.1 . . ?
C3 C4A H4B 109.1 . . ?
N3 C4A H4B 109.1 . . ?
H4A C4A H4B 107.9 . . ?
N3 C5A C6 109.2(3) . . ?
N3 C5A Mg1 49.00(13) . . ?
C6 C5A Mg1 80.97(16) . . ?
N3 C5A H5A 109.8 . . ?
C6 C5A H5A 109.8 . . ?
Mg1 C5A H5A 83.7 . . ?
N3 C5A H5B 109.8 . . ?
C6 C5A H5B 109.8 . . ?
Mg1 C5A H5B 158.8 . . ?
H5A C5A H5B 108.3 . . ?
N3 C4B C3 108.8(4) . . ?
N3 C4B Mg1 50.7(2) . . ?
C3 C4B Mg1 80.7(2) . . ?
N3 C4B H4C 109.9 . . ?
C3 C4B H4C 109.9 . . ?
Mg1 C4B H4C 160.6 . . ?
N3 C4B H4D 109.9 . . ?
C3 C4B H4D 109.9 . . ?
Mg1 C4B H4D 81.7 . . ?
H4C C4B H4D 108.3 . . ?
C6 C5B N3 113.7(4) . . ?
C6 C5B H5C 108.8 . . ?
N3 C5B H5C 108.8 . . ?
C6 C5B H5D 108.8 . . ?
N3 C5B H5D 108.8 . . ?
H5C C5B H5D 107.7 . . ?
C5B C6 N4 110.6(3) . . ?
N4 C6 C5A 114.2(2) . . ?
N4 C6 H6A 108.7 . . ?
C5A C6 H6A 108.7 . . ?
N4 C6 H6B 108.7 . . ?
C5A C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C5B C6 H6C 109.5 . . ?
N4 C6 H6C 109.5 . . ?
C5B C6 H6D 109.5 . . ?
N4 C6 H6D 109.5 . . ?
H6C C6 H6D 108.1 . . ?
N4 C7 C8 112.5(2) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 108.3(2) . . ?
N1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10A H10A 109.5 . . ?
N3 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N3 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N3 C10B H10D 109.5 . . ?
N3 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
N3 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 126.9(2) . . ?
C13 C12 H12 119.4(15) . . ?
N5 C12 H12 113.8(15) . . ?
C12 C13 C14 123.0(2) . . ?
C12 C13 H13 117.6(17) . . ?
C14 C13 H13 119.2(17) . . ?
C13 C14 C15 107.66(19) . . ?
C13 C14 Si1 113.47(16) . . ?
C15 C14 Si1 112.58(16) . . ?
C13 C14 H14 108.9(16) . . ?
C15 C14 H14 111.2(16) . . ?
Si1 C14 H14 103.0(16) . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 H15 121.4(14) . . ?
C14 C15 H15 116.0(14) . . ?
C15 C16 N5 127.4(2) . . ?
C15 C16 H16 116.7(14) . . ?
N5 C16 H16 115.9(14) . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 Si1 118.89(16) . . ?
C18 C17 Si1 123.66(17) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 122.1(2) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C28 C23 C24 116.7(2) . . ?
C28 C23 Si1 124.05(17) . . ?
C24 C23 Si1 119.25(18) . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.7(2) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C34 117.0(2) . . ?
C30 C29 Si1 120.45(16) . . ?
C34 C29 Si1 122.57(18) . . ?
C29 C30 C31 121.7(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 121.6(2) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C41 116.7(5) . . ?
C40 C35 C36 120.9(5) . . ?
C41 C35 C36 122.4(7) . . ?
C37 C36 C35 116.6(5) . . ?
C37 C36 H36 121.7 . . ?
C35 C36 H36 121.7 . . ?
C36 C37 C38 126.3(5) . . ?
C36 C37 H37 116.9 . . ?
C38 C37 H37 116.9 . . ?
C39 C38 C37 113.8(6) . . ?
C39 C38 H38 123.1 . . ?
C37 C38 H38 123.1 . . ?
C38 C39 C40 126.2(6) . . ?
C38 C39 H39 116.9 . . ?
C40 C39 H39 116.9 . . ?
C35 C40 C39 116.3(4) . . ?
C35 C40 H40 121.9 . . ?
C39 C40 H40 121.9 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 174.5(2) . . . . ?
Mg1 N1 C1 C2 25.2(3) . . . . ?
C9 N2 C2 C1 170.8(2) . . . . ?
C3 N2 C2 C1 -68.5(3) . . . . ?
Mg1 N2 C2 C1 41.6(2) . . . . ?
N1 C1 C2 N2 -45.8(3) . . . . ?
C9 N2 C3 C4A -84.4(3) . . . . ?
C2 N2 C3 C4A 155.8(2) . . . . ?
Mg1 N2 C3 C4A 46.2(2) . . . . ?
C9 N2 C3 C4B -137.4(3) . . . . ?
C2 N2 C3 C4B 102.9(3) . . . . ?
Mg1 N2 C3 C4B -6.7(3) . . . . ?
N2 C3 C4A N3 -58.3(3) . . . . ?
C4B C3 C4A N3 45.4(3) . . . . ?
C4B N3 C4A C3 -53.0(4) . . . . ?
C10B N3 C4A C3 153.8(4) . . . . ?
C5A N3 C4A C3 -72.2(3) . . . . ?
C10A N3 C4A C3 165.0(3) . . . . ?
C5B N3 C4A C3 -114.7(5) . . . . ?
Mg1 N3 C4A C3 36.0(3) . . . . ?
C4B N3 C5A C6 152.8(4) . . . . ?
C10B N3 C5A C6 -105.2(6) . . . . ?
C10A N3 C5A C6 -72.1(3) . . . . ?
C4A N3 C5A C6 169.9(2) . . . . ?
C5B N3 C5A C6 -42.1(3) . . . . ?
Mg1 N3 C5A C6 58.4(3) . . . . ?
C4B N3 C5A Mg1 94.3(3) . . . . ?
C10B N3 C5A Mg1 -163.6(6) . . . . ?
C10A N3 C5A Mg1 -130.5(3) . . . . ?
C4A N3 C5A Mg1 111.4(2) . . . . ?
C5B N3 C5A Mg1 -100.5(3) . . . . ?
C10B N3 C4B C3 72.6(6) . . . . ?
C5A N3 C4B C3 -157.7(5) . . . . ?
C10A N3 C4B C3 109.6(5) . . . . ?
C4A N3 C4B C3 43.3(3) . . . . ?
C5B N3 C4B C3 -169.2(4) . . . . ?
Mg1 N3 C4B C3 -60.0(4) . . . . ?
C10B N3 C4B Mg1 132.7(5) . . . . ?
C5A N3 C4B Mg1 -97.7(2) . . . . ?
C10A N3 C4B Mg1 169.6(6) . . . . ?
C4A N3 C4B Mg1 103.3(3) . . . . ?
C5B N3 C4B Mg1 -109.1(3) . . . . ?
C4A C3 C4B N3 -49.7(3) . . . . ?
N2 C3 C4B N3 48.2(5) . . . . ?
C4A C3 C4B Mg1 -92.5(3) . . . . ?
N2 C3 C4B Mg1 5.4(2) . . . . ?
C4B N3 C5B C6 68.4(5) . . . . ?
C10B N3 C5B C6 -164.5(5) . . . . ?
C5A N3 C5B C6 54.9(4) . . . . ?
C10A N3 C5B C6 -153.9(5) . . . . ?
C4A N3 C5B C6 114.4(5) . . . . ?
Mg1 N3 C5B C6 -36.4(5) . . . . ?
N3 C5B C6 N4 58.4(5) . . . . ?
N3 C5B C6 C5A -46.3(3) . . . . ?
C11 N4 C6 C5B 82.8(4) . . . . ?
C7 N4 C6 C5B -156.8(4) . . . . ?
Mg1 N4 C6 C5B -47.3(4) . . . . ?
C11 N4 C6 C5A 136.2(3) . . . . ?
C7 N4 C6 C5A -103.5(3) . . . . ?
Mg1 N4 C6 C5A 6.0(3) . . . . ?
N3 C5A C6 C5B 51.5(4) . . . . ?
Mg1 C5A C6 C5B 92.2(4) . . . . ?
N3 C5A C6 N4 -45.4(3) . . . . ?
Mg1 C5A C6 N4 -4.8(2) . . . . ?
C11 N4 C7 C8 -169.7(2) . . . . ?
C6 N4 C7 C8 68.7(3) . . . . ?
Mg1 N4 C7 C8 -42.8(2) . . . . ?
C1 N1 C8 C7 -175.3(2) . . . . ?
Mg1 N1 C8 C7 -25.9(3) . . . . ?
N4 C7 C8 N1 47.4(3) . . . . ?
C16 N5 C12 C13 3.7(3) . . . . ?
Mg1 N5 C12 C13 -178.78(19) . . . . ?
N5 C12 C13 C14 2.9(4) . . . . ?
C12 C13 C14 C15 -8.2(3) . . . . ?
C12 C13 C14 Si1 117.0(2) . . . . ?
C17 Si1 C14 C13 -51.88(19) . . . . ?
C23 Si1 C14 C13 -174.85(16) . . . . ?
C29 Si1 C14 C13 66.74(18) . . . . ?
C17 Si1 C14 C15 70.71(19) . . . . ?
C23 Si1 C14 C15 -52.26(19) . . . . ?
C29 Si1 C14 C15 -170.67(16) . . . . ?
C13 C14 C15 C16 7.9(3) . . . . ?
Si1 C14 C15 C16 -117.9(2) . . . . ?
C14 C15 C16 N5 -2.2(4) . . . . ?
C12 N5 C16 C15 -4.1(3) . . . . ?
Mg1 N5 C16 C15 178.3(2) . . . . ?
C23 Si1 C17 C22 -70.27(19) . . . . ?
C29 Si1 C17 C22 47.9(2) . . . . ?
C14 Si1 C17 C22 168.27(17) . . . . ?
C23 Si1 C17 C18 113.71(19) . . . . ?
C29 Si1 C17 C18 -128.10(19) . . . . ?
C14 Si1 C17 C18 -7.8(2) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
Si1 C17 C18 C19 175.51(17) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
Si1 C17 C22 C21 -176.10(18) . . . . ?
C17 Si1 C23 C28 7.7(2) . . . . ?
C29 Si1 C23 C28 -109.07(19) . . . . ?
C14 Si1 C23 C28 132.14(19) . . . . ?
C17 Si1 C23 C24 -170.13(17) . . . . ?
C29 Si1 C23 C24 73.2(2) . . . . ?
C14 Si1 C23 C24 -45.6(2) . . . . ?
C28 C23 C24 C25 0.1(3) . . . . ?
Si1 C23 C24 C25 178.05(19) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
Si1 C23 C28 C27 -178.01(18) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C17 Si1 C29 C30 43.4(2) . . . . ?
C23 Si1 C29 C30 162.78(18) . . . . ?
C14 Si1 C29 C30 -79.3(2) . . . . ?
C17 Si1 C29 C34 -138.1(2) . . . . ?
C23 Si1 C29 C34 -18.7(2) . . . . ?
C14 Si1 C29 C34 99.2(2) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
Si1 C29 C30 C31 177.57(18) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -1.2(5) . . . . ?
C32 C33 C34 C29 1.5(5) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
Si1 C29 C34 C33 -178.9(2) . . . . ?
C40 C35 C36 C37 1.3(5) . . . . ?
C41 C35 C36 C37 -178.1(4) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 1.2(6) . . . . ?
C37 C38 C39 C40 -1.7(6) . . . . ?
C41 C35 C40 C39 177.6(3) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C38 C39 C40 C35 2.1(5) . . . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

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