# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_s21msh40-cpd2
_database_code_depnum_ccdc_archive 'CCDC 2167201'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H48 Mg N2 O'
_chemical_formula_sum            'C37 H48 Mg N2 O'
_chemical_formula_weight         561.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3015(2)
_cell_length_b                   13.29780(10)
_cell_length_c                   17.4919(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0940(10)
_cell_angle_gamma                90
_cell_volume                     3301.12(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14428
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8400
_cell_measurement_theta_min      5.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78924
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.090
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5575
_reflns_number_total             6598
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+0.9103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
The asymmetric unit comprises half of a dimer molecule, the remainder 
of which is generated via an inversion centre that is proximate to 
the core of the complex. The hydrogen atoms attached to C31 were 
located and refined at a distance of 0.98Å from the parent atom. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-H31A = C31-H31B
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60420(3) 0.51966(3) 0.48499(2) 0.02250(11) Uani 1 1 d . . . . .
O1 O 0.47339(6) 0.51890(7) 0.42845(5) 0.0253(2) Uani 1 1 d . . . . .
N1 N 0.71208(8) 0.43332(9) 0.44655(7) 0.0266(2) Uani 1 1 d . . . . .
N2 N 0.68648(8) 0.65092(8) 0.48399(6) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.82325(12) 0.41072(13) 0.34908(10) 0.0417(4) Uani 1 1 d . . . . .
H1A H 0.8430 0.3479 0.3756 0.063 Uiso 1 1 calc R U . . .
H1B H 0.8790 0.4474 0.3369 0.063 Uiso 1 1 calc R U . . .
H1C H 0.7824 0.3955 0.3013 0.063 Uiso 1 1 calc R U . . .
C2 C 0.76957(9) 0.47499(11) 0.40101(8) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.78509(10) 0.57838(11) 0.39512(8) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.8231 0.5974 0.3566 0.036 Uiso 1 1 calc R U . . .
C4 C 0.75314(9) 0.65804(11) 0.43733(8) 0.0278(3) Uani 1 1 d . . . . .
C5 C 0.80018(11) 0.75864(12) 0.42541(10) 0.0373(3) Uani 1 1 d . . . . .
H5A H 0.7566 0.8016 0.3924 0.056 Uiso 1 1 calc R U . . .
H5B H 0.8573 0.7475 0.4008 0.056 Uiso 1 1 calc R U . . .
H5C H 0.8170 0.7915 0.4754 0.056 Uiso 1 1 calc R U . . .
C6 C 0.67380(9) 0.74183(10) 0.52662(8) 0.0269(3) Uani 1 1 d . . . . .
C7 C 0.72518(11) 0.75420(12) 0.59973(9) 0.0343(3) Uani 1 1 d . . . . .
C8 C 0.71826(12) 0.84568(14) 0.63748(10) 0.0424(4) Uani 1 1 d . . . . .
H8 H 0.7528 0.8552 0.6869 0.051 Uiso 1 1 calc R U . . .
C9 C 0.66243(13) 0.92262(13) 0.60474(10) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.6592 0.9847 0.6312 0.053 Uiso 1 1 calc R U . . .
C10 C 0.61127(12) 0.90884(12) 0.53320(10) 0.0407(4) Uani 1 1 d . . . . .
H10 H 0.5724 0.9618 0.5111 0.049 Uiso 1 1 calc R U . . .
C11 C 0.61540(11) 0.81920(11) 0.49275(9) 0.0319(3) Uani 1 1 d . . . . .
C12 C 0.55825(12) 0.80769(12) 0.41408(9) 0.0371(3) Uani 1 1 d . . . . .
H12 H 0.5829 0.7476 0.3886 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56634(15) 0.89851(15) 0.36120(11) 0.0508(4) Uani 1 1 d . . . . .
H13A H 0.5358 0.9569 0.3816 0.076 Uiso 1 1 calc R U . . .
H13B H 0.5354 0.8830 0.3094 0.076 Uiso 1 1 calc R U . . .
H13C H 0.6330 0.9136 0.3588 0.076 Uiso 1 1 calc R U . . .
C14 C 0.45509(13) 0.78816(15) 0.42216(11) 0.0492(4) Uani 1 1 d . . . . .
H14A H 0.4499 0.7281 0.4538 0.074 Uiso 1 1 calc R U . . .
H14B H 0.4200 0.7776 0.3711 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4290 0.8462 0.4468 0.074 Uiso 1 1 calc R U . . .
C15 C 0.79037(13) 0.67298(15) 0.63631(10) 0.0468(4) Uani 1 1 d . . . . .
H15 H 0.7686 0.6075 0.6123 0.056 Uiso 1 1 calc R U . . .
C16 C 0.78773(15) 0.66337(17) 0.72292(10) 0.0549(5) Uani 1 1 d . . . . .
H16A H 0.8173 0.7226 0.7490 0.082 Uiso 1 1 calc R U . . .
H16B H 0.8220 0.6028 0.7419 0.082 Uiso 1 1 calc R U . . .
H16C H 0.7221 0.6586 0.7334 0.082 Uiso 1 1 calc R U . . .
C17 C 0.89133(17) 0.6888(3) 0.62081(16) 0.0955(11) Uani 1 1 d . . . . .
H17A H 0.8946 0.6849 0.5653 0.143 Uiso 1 1 calc R U . . .
H17B H 0.9315 0.6365 0.6472 0.143 Uiso 1 1 calc R U . . .
H17C H 0.9131 0.7551 0.6400 0.143 Uiso 1 1 calc R U . . .
C18 C 0.72280(10) 0.32601(11) 0.45743(10) 0.0341(3) Uani 1 1 d . . . . .
C19 C 0.78960(12) 0.29115(14) 0.51767(11) 0.0452(4) Uani 1 1 d . . . . .
C20 C 0.79846(15) 0.18714(17) 0.52769(16) 0.0672(7) Uani 1 1 d . . . . .
H20 H 0.8423 0.1619 0.5684 0.081 Uiso 1 1 calc R U . . .
C21 C 0.74594(18) 0.12061(16) 0.48069(19) 0.0767(8) Uani 1 1 d . . . . .
H21 H 0.7527 0.0503 0.4894 0.092 Uiso 1 1 calc R U . . .
C22 C 0.68302(17) 0.15620(15) 0.42055(17) 0.0656(7) Uani 1 1 d . . . . .
H22 H 0.6478 0.1095 0.3875 0.079 Uiso 1 1 calc R U . . .
C23 C 0.66993(12) 0.25861(13) 0.40719(12) 0.0439(4) Uani 1 1 d . . . . .
C24 C 0.60264(13) 0.29466(14) 0.33934(11) 0.0461(4) Uani 1 1 d . . . . .
H24 H 0.6124 0.3686 0.3337 0.055 Uiso 1 1 calc R U . . .
C25 C 0.62151(18) 0.2437(2) 0.26394(15) 0.0810(9) Uani 1 1 d . . . . .
H25A H 0.6886 0.2492 0.2582 0.121 Uiso 1 1 calc R U . . .
H25B H 0.5842 0.2769 0.2203 0.121 Uiso 1 1 calc R U . . .
H25C H 0.6037 0.1726 0.2651 0.121 Uiso 1 1 calc R U . . .
C26 C 0.50027(14) 0.27777(16) 0.35197(14) 0.0566(5) Uani 1 1 d . . . . .
H26A H 0.4894 0.2058 0.3592 0.085 Uiso 1 1 calc R U . . .
H26B H 0.4587 0.3019 0.3070 0.085 Uiso 1 1 calc R U . . .
H26C H 0.4869 0.3147 0.3979 0.085 Uiso 1 1 calc R U . . .
C27 C 0.85563(12) 0.36122(18) 0.56655(11) 0.0525(5) Uani 1 1 d . . . . .
H27 H 0.8266 0.4297 0.5639 0.063 Uiso 1 1 calc R U . . .
C28 C 0.87328(19) 0.3301(3) 0.65137(15) 0.0846(9) Uani 1 1 d . . . . .
H28A H 0.8129 0.3178 0.6707 0.127 Uiso 1 1 calc R U . . .
H28B H 0.9070 0.3840 0.6814 0.127 Uiso 1 1 calc R U . . .
H28C H 0.9113 0.2686 0.6562 0.127 Uiso 1 1 calc R U . . .
C29 C 0.95077(14) 0.3684(3) 0.53438(16) 0.0792(8) Uani 1 1 d . . . . .
H29A H 0.9786 0.3012 0.5330 0.119 Uiso 1 1 calc R U . . .
H29B H 0.9933 0.4123 0.5675 0.119 Uiso 1 1 calc R U . . .
H29C H 0.9410 0.3962 0.4821 0.119 Uiso 1 1 calc R U . . .
C30 C 0.42770(10) 0.53386(12) 0.35696(8) 0.0324(3) Uani 1 1 d . . . . .
C31 C 0.33572(12) 0.55316(18) 0.34743(10) 0.0515(5) Uani 1 1 d D . . . .
H31A H 0.2985(13) 0.5594(16) 0.3908(8) 0.053(6) Uiso 1 1 d D . . . .
H31B H 0.3034(14) 0.5638(17) 0.2953(6) 0.060(6) Uiso 1 1 d D . . . .
C32 C 0.48146(11) 0.53121(12) 0.28953(9) 0.0358(3) Uani 1 1 d . . . . .
C33 C 0.57194(11) 0.56872(13) 0.29349(9) 0.0374(3) Uani 1 1 d . . . . .
H33 H 0.6023 0.5930 0.3413 0.045 Uiso 1 1 calc R U . . .
C34 C 0.61942(14) 0.57160(18) 0.22911(11) 0.0553(5) Uani 1 1 d . . . . .
H34 H 0.6817 0.5977 0.2333 0.066 Uiso 1 1 calc R U . . .
C35 C 0.57713(17) 0.5369(2) 0.15926(12) 0.0746(8) Uani 1 1 d . . . . .
H35 H 0.6099 0.5386 0.1152 0.090 Uiso 1 1 calc R U . . .
C36 C 0.48599(18) 0.4994(2) 0.15395(12) 0.0785(8) Uani 1 1 d . . . . .
H36 H 0.4559 0.4758 0.1058 0.094 Uiso 1 1 calc R U . . .
C37 C 0.43892(14) 0.49630(19) 0.21817(10) 0.0573(5) Uani 1 1 d . . . . .
H37 H 0.3767 0.4701 0.2139 0.069 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 O1 2.0052(10) . ?
Mg1 O1 2.0498(10) 3_666 ?
Mg1 N1 2.0992(12) . ?
Mg1 N2 2.1064(12) . ?
O1 Mg1 2.0498(10) 3_666 ?
O1 C30 1.3522(17) . ?
N1 C2 1.3339(19) . ?
N1 C18 1.4454(19) . ?
N2 C4 1.3328(19) . ?
N2 C6 1.4435(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.522(2) . ?
C2 C3 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.523(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.394(2) . ?
C7 C15 1.516(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 C12 1.519(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(2) . ?
C12 C14 1.522(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.526(2) . ?
C15 C17 1.516(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C18 C23 1.408(3) . ?
C19 C20 1.398(3) . ?
C19 C27 1.514(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 C24 1.511(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.536(3) . ?
C24 C26 1.524(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.531(3) . ?
C27 C29 1.538(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.330(2) . ?
C30 C32 1.486(2) . ?
C31 H31A 0.983(5) . ?
C31 H31B 0.980(5) . ?
C32 C33 1.381(2) . ?
C32 C37 1.399(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 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
O1 Mg1 O1 78.81(4) . 3_666 ?
O1 Mg1 N1 121.13(5) . . ?
O1 Mg1 N1 125.89(5) 3_666 . ?
O1 Mg1 N2 124.56(5) 3_666 . ?
O1 Mg1 N2 119.22(4) . . ?
N1 Mg1 N2 90.98(5) . . ?
Mg1 O1 Mg1 101.19(4) . 3_666 ?
C30 O1 Mg1 140.38(9) . . ?
C30 O1 Mg1 118.43(9) . 3_666 ?
C2 N1 Mg1 119.72(9) . . ?
C2 N1 C18 115.18(12) . . ?
C18 N1 Mg1 124.61(9) . . ?
C4 N2 Mg1 120.43(9) . . ?
C4 N2 C6 113.70(11) . . ?
C6 N2 Mg1 125.72(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.11(13) . . ?
N1 C2 C3 124.57(13) . . ?
C3 C2 C1 114.32(13) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.80(13) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 125.03(13) . . ?
N2 C4 C5 120.50(13) . . ?
C3 C4 C5 114.46(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.93(13) . . ?
C7 C6 C11 120.93(13) . . ?
C11 C6 N2 120.01(12) . . ?
C6 C7 C15 121.78(14) . . ?
C8 C7 C6 118.31(15) . . ?
C8 C7 C15 119.86(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.50(15) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(15) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.55(16) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C12 122.14(13) . . ?
C10 C11 C6 118.17(14) . . ?
C10 C11 C12 119.68(14) . . ?
C11 C12 H12 107.7 . . ?
C11 C12 C13 113.25(14) . . ?
C11 C12 C14 110.64(14) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 109.66(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.4 . . ?
C7 C15 C16 112.93(15) . . ?
C7 C15 C17 112.05(19) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 109.27(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.29(15) . . ?
C23 C18 N1 120.41(15) . . ?
C23 C18 C19 121.27(16) . . ?
C18 C19 C27 122.51(16) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C27 119.84(19) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.61(19) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 121.95(15) . . ?
C22 C23 C18 117.9(2) . . ?
C22 C23 C24 120.15(19) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 111.86(18) . . ?
C23 C24 C26 111.69(17) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.47(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.0 . . ?
C19 C27 C28 113.4(2) . . ?
C19 C27 C29 110.47(19) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 108.90(18) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C32 119.49(13) . . ?
C31 C30 O1 120.11(14) . . ?
C31 C30 C32 120.38(14) . . ?
C30 C31 H31A 122.8(13) . . ?
C30 C31 H31B 119.3(14) . . ?
H31A C31 H31B 117.9(18) . . ?
C33 C32 C30 121.69(14) . . ?
C33 C32 C37 117.81(15) . . ?
C37 C32 C30 120.37(15) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.30(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.49(17) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.12(18) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.33(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 120.96(18) . . ?
C36 C37 H37 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 C31 -161.18(15) . . . . ?
Mg1 O1 C30 C31 19.9(2) 3_666 . . . ?
Mg1 O1 C30 C32 17.2(2) . . . . ?
Mg1 O1 C30 C32 -161.64(11) 3_666 . . . ?
Mg1 N1 C2 C1 -157.48(11) . . . . ?
Mg1 N1 C2 C3 21.40(19) . . . . ?
Mg1 N1 C18 C19 -100.17(14) . . . . ?
Mg1 N1 C18 C23 82.00(17) . . . . ?
Mg1 N2 C4 C3 -10.37(18) . . . . ?
Mg1 N2 C4 C5 168.67(10) . . . . ?
Mg1 N2 C6 C7 93.02(15) . . . . ?
Mg1 N2 C6 C11 -91.13(15) . . . . ?
O1 C30 C32 C33 -36.6(2) . . . . ?
O1 C30 C32 C37 147.71(18) . . . . ?
N1 C2 C3 C4 5.9(2) . . . . ?
N1 C18 C19 C20 179.51(15) . . . . ?
N1 C18 C19 C27 -5.3(2) . . . . ?
N1 C18 C23 C22 -179.87(15) . . . . ?
N1 C18 C23 C24 1.7(2) . . . . ?
N2 C6 C7 C8 174.73(14) . . . . ?
N2 C6 C7 C15 -2.6(2) . . . . ?
N2 C6 C11 C10 -174.71(14) . . . . ?
N2 C6 C11 C12 4.8(2) . . . . ?
C1 C2 C3 C4 -175.12(15) . . . . ?
C2 N1 C18 C19 87.87(17) . . . . ?
C2 N1 C18 C23 -89.96(17) . . . . ?
C2 C3 C4 N2 -12.4(2) . . . . ?
C2 C3 C4 C5 168.47(15) . . . . ?
C4 N2 C6 C7 -91.54(16) . . . . ?
C4 N2 C6 C11 84.31(16) . . . . ?
C6 N2 C4 C3 173.92(13) . . . . ?
C6 N2 C4 C5 -7.04(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C15 C16 -141.81(17) . . . . ?
C6 C7 C15 C17 94.3(2) . . . . ?
C6 C11 C12 C13 -133.29(16) . . . . ?
C6 C11 C12 C14 103.14(17) . . . . ?
C7 C6 C11 C10 1.1(2) . . . . ?
C7 C6 C11 C12 -179.42(15) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C15 C16 40.9(2) . . . . ?
C8 C7 C15 C17 -83.0(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C12 -179.70(17) . . . . ?
C10 C11 C12 C13 46.2(2) . . . . ?
C10 C11 C12 C14 -77.35(19) . . . . ?
C11 C6 C7 C8 -1.1(2) . . . . ?
C11 C6 C7 C15 -178.38(15) . . . . ?
C15 C7 C8 C9 177.57(17) . . . . ?
C18 N1 C2 C1 14.9(2) . . . . ?
C18 N1 C2 C3 -166.21(14) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18 C19 C27 C28 142.59(18) . . . . ?
C18 C19 C27 C29 -94.8(2) . . . . ?
C18 C23 C24 C25 127.71(19) . . . . ?
C18 C23 C24 C26 -109.19(18) . . . . ?
C19 C18 C23 C22 2.4(2) . . . . ?
C19 C18 C23 C24 -176.03(15) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C27 C28 -42.3(2) . . . . ?
C20 C19 C27 C29 80.3(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C21 C22 C23 C24 178.12(18) . . . . ?
C22 C23 C24 C25 -50.7(2) . . . . ?
C22 C23 C24 C26 72.4(2) . . . . ?
C23 C18 C19 C20 -2.7(2) . . . . ?
C23 C18 C19 C27 172.51(15) . . . . ?
C27 C19 C20 C21 -174.36(19) . . . . ?
C30 C32 C33 C34 -175.98(18) . . . . ?
C30 C32 C37 C36 175.8(2) . . . . ?
C31 C30 C32 C33 141.8(2) . . . . ?
C31 C30 C32 C37 -33.9(3) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C32 C37 C36 -0.1(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 -0.6(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh106-cpd4
_database_code_depnum_ccdc_archive 'CCDC 2167203'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C63 H70 F2 Mg N2 O2 Si'
_chemical_formula_sum            'C63 H70 F2 Mg N2 O2 Si'
_chemical_formula_weight         977.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7577(7)
_cell_length_b                   13.5109(3)
_cell_length_c                   22.2296(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.878(4)
_cell_angle_gamma                90
_cell_volume                     5383.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7790
_cell_measurement_theta_min      3.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86031
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.062
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.050
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7393
_reflns_number_total             10654
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10654
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+1.7216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          
;
F1 was found to be disordered such that it is present at 85% 
site-occupancy in the benzophenone ring based on C37, and 15% in 
the minor component of total ring disorder observed for the 
phenyl group based on C31. Distance and ADP restraints were 
applied to the latter moiety, to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C40 \\sim F1A-C34A
 with sigma of 0.005
 F1-C41 \\sim C33A-F1A
 with sigma of 0.005
 F1-C39 \\sim C35A-F1A
 with sigma of 0.005
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C33-F1A \\sim C33A-F1A
 with sigma of 0.04
 C35-F1A \\sim C35A-F1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C31A \\sim C32A
\\sim C33A \\sim C34A \\sim C35A \\sim C36A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H40(0.15) F1(0.85) C31(0.85) C36(0.85) H36(0.85) C35(0.85)
 H35(0.85) C34(0.85) H34(0.85) C33(0.85) H33(0.85) C32(0.85) H32(0.85)
 F1A(0.15) C31A(0.15) C36A(0.15) H36A(0.15) C35A(0.15) H35A(0.15) C34A(0.15)
 C33A(0.15) H33A(0.15) C32A(0.15) H32A(0.15)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C55(H55)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32),
 C36A(H36A), C35A(H35A), C33A(H33A), C32A(H32A)
5.c Fitted hexagon refined as free rotating group:
 C31(C36,C35,C34,C33,C32), C31A(C36A,C35A,C34A,C33A,C32A)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26641(4) 0.35567(6) 0.52497(4) 0.03175(18) Uani 1 1 d . . . . .
Mg1 Mg 0.27217(5) 0.73954(6) 0.52568(4) 0.02436(19) Uani 1 1 d . . . . .
F2 F 0.17040(14) 0.24848(19) 0.67456(13) 0.0766(7) Uani 1 1 d . . . . .
O1 O 0.23339(12) 0.68400(14) 0.43541(9) 0.0358(4) Uani 1 1 d . . . . .
O2 O 0.27652(11) 0.61831(14) 0.56941(9) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.20893(12) 0.84657(15) 0.54244(11) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.35419(12) 0.83483(16) 0.52922(11) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.20168(16) 0.9973(2) 0.60224(15) 0.0358(6) Uani 1 1 d . . . . .
H1A H 0.1531 1.0117 0.5669 0.054 Uiso 1 1 calc R U . . .
H1B H 0.2299 1.0582 0.6167 0.054 Uiso 1 1 calc R U . . .
H1C H 0.1953 0.9676 0.6392 0.054 Uiso 1 1 calc R U . . .
C2 C 0.24320(15) 0.92637(19) 0.57721(13) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.31767(15) 0.95219(19) 0.59225(14) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.3382 1.0010 0.6251 0.036 Uiso 1 1 calc R U . . .
C4 C 0.36621(14) 0.91613(19) 0.56554(14) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.43465(17) 0.9787(2) 0.58022(18) 0.0432(7) Uani 1 1 d . . . . .
H5A H 0.4674 0.9749 0.6271 0.065 Uiso 1 1 calc R U . . .
H5B H 0.4198 1.0470 0.5683 0.065 Uiso 1 1 calc R U . . .
H5C H 0.4608 0.9546 0.5547 0.065 Uiso 1 1 calc R U . . .
C6 C 0.39764(14) 0.8186(2) 0.49163(13) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.37592(15) 0.8661(2) 0.42971(14) 0.0327(6) Uani 1 1 d . . . . .
C8 C 0.41601(17) 0.8463(2) 0.39227(15) 0.0375(6) Uani 1 1 d . . . . .
H8 H 0.4021 0.8773 0.3509 0.045 Uiso 1 1 calc R U . . .
C9 C 0.47554(17) 0.7820(3) 0.41489(16) 0.0423(7) Uani 1 1 d . . . . .
H9 H 0.5022 0.7697 0.3892 0.051 Uiso 1 1 calc R U . . .
C10 C 0.49604(17) 0.7357(3) 0.47514(16) 0.0429(7) Uani 1 1 d . . . . .
H10 H 0.5367 0.6918 0.4901 0.051 Uiso 1 1 calc R U . . .
C11 C 0.45777(15) 0.7525(2) 0.51459(14) 0.0343(6) Uani 1 1 d . . . . .
C12 C 0.48583(17) 0.7011(2) 0.58151(15) 0.0388(7) Uani 1 1 d . . . . .
H12 H 0.4473 0.7080 0.5987 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4998(2) 0.5912(3) 0.57650(19) 0.0508(8) Uani 1 1 d . . . . .
H13A H 0.4576 0.5625 0.5397 0.076 Uiso 1 1 calc R U . . .
H13B H 0.5061 0.5584 0.6173 0.076 Uiso 1 1 calc R U . . .
H13C H 0.5445 0.5827 0.5693 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5578(2) 0.7488(3) 0.63134(17) 0.0567(9) Uani 1 1 d . . . . .
H14A H 0.5954 0.7465 0.6140 0.085 Uiso 1 1 calc R U . . .
H14B H 0.5755 0.7129 0.6730 0.085 Uiso 1 1 calc R U . . .
H14C H 0.5481 0.8171 0.6386 0.085 Uiso 1 1 calc R U . . .
C15 C 0.31161(17) 0.9381(2) 0.40269(15) 0.0403(7) Uani 1 1 d . . . . .
H15 H 0.2882 0.9412 0.4342 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3391(2) 1.0425(3) 0.3967(2) 0.0625(10) Uani 1 1 d . . . . .
H16A H 0.3753 1.0643 0.4398 0.094 Uiso 1 1 calc R U . . .
H16B H 0.2971 1.0879 0.3806 0.094 Uiso 1 1 calc R U . . .
H16C H 0.3622 1.0412 0.3658 0.094 Uiso 1 1 calc R U . . .
C17 C 0.2526(2) 0.9061(3) 0.33573(18) 0.0545(9) Uani 1 1 d . . . . .
H17A H 0.2749 0.9002 0.3045 0.082 Uiso 1 1 calc R U . . .
H17B H 0.2130 0.9549 0.3198 0.082 Uiso 1 1 calc R U . . .
H17C H 0.2323 0.8426 0.3402 0.082 Uiso 1 1 calc R U . . .
C18 C 0.12926(14) 0.83893(19) 0.52217(14) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.08137(16) 0.8730(2) 0.45877(15) 0.0341(6) Uani 1 1 d . . . . .
C20 C 0.00501(17) 0.8702(2) 0.44082(17) 0.0440(7) Uani 1 1 d . . . . .
H20 H -0.0277 0.8945 0.3990 0.053 Uiso 1 1 calc R U . . .
C21 C -0.02412(17) 0.8330(2) 0.48237(18) 0.0464(8) Uani 1 1 d . . . . .
H21 H -0.0760 0.8332 0.4694 0.056 Uiso 1 1 calc R U . . .
C22 C 0.02293(16) 0.7954(2) 0.54299(17) 0.0408(7) Uani 1 1 d . . . . .
H22 H 0.0027 0.7679 0.5707 0.049 Uiso 1 1 calc R U . . .
C23 C 0.10079(15) 0.7971(2) 0.56446(15) 0.0335(6) Uani 1 1 d . . . . .
C24 C 0.14961(17) 0.7526(3) 0.63147(15) 0.0408(7) Uani 1 1 d . . . . .
H24 H 0.2023 0.7661 0.6407 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1342(2) 0.7984(3) 0.68757(18) 0.0584(10) Uani 1 1 d . . . . .
H25A H 0.1428 0.8693 0.6890 0.088 Uiso 1 1 calc R U . . .
H25B H 0.1673 0.7691 0.7295 0.088 Uiso 1 1 calc R U . . .
H25C H 0.0828 0.7859 0.6797 0.088 Uiso 1 1 calc R U . . .
C26 C 0.1392(2) 0.6409(3) 0.63081(18) 0.0507(8) Uani 1 1 d . . . . .
H26A H 0.0873 0.6259 0.6199 0.076 Uiso 1 1 calc R U . . .
H26B H 0.1704 0.6141 0.6742 0.076 Uiso 1 1 calc R U . . .
H26C H 0.1532 0.6115 0.5979 0.076 Uiso 1 1 calc R U . . .
C27 C 0.11132(17) 0.9121(2) 0.41084(15) 0.0388(7) Uani 1 1 d . . . . .
H27 H 0.1613 0.8823 0.4236 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1216(2) 1.0234(3) 0.4161(2) 0.0592(10) Uani 1 1 d . . . . .
H28A H 0.0739 1.0551 0.4053 0.089 Uiso 1 1 calc R U . . .
H28B H 0.1417 1.0455 0.3854 0.089 Uiso 1 1 calc R U . . .
H28C H 0.1559 1.0408 0.4610 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0634(2) 0.8815(3) 0.33925(17) 0.0520(8) Uani 1 1 d . . . . .
H29A H 0.0541 0.8108 0.3374 0.078 Uiso 1 1 calc R U . . .
H29B H 0.0893 0.8974 0.3119 0.078 Uiso 1 1 calc R U . . .
H29C H 0.0163 0.9168 0.3229 0.078 Uiso 1 1 calc R U . . .
C30 C 0.19717(16) 0.62715(19) 0.38934(13) 0.0313(6) Uani 1 1 d . . . . .
C37 C 0.23502(16) 0.5798(2) 0.35263(14) 0.0319(6) Uani 1 1 d . . . . .
C38 C 0.30100(17) 0.6230(2) 0.35540(15) 0.0392(7) Uani 1 1 d . . . . .
H38 H 0.3196 0.6811 0.3801 0.047 Uiso 1 1 calc R U . . .
C39 C 0.33820(19) 0.5802(3) 0.32206(16) 0.0451(8) Uani 1 1 d D . . . .
H39 H 0.3817 0.6095 0.3228 0.054 Uiso 1 1 calc R U . . .
C40 C 0.31091(19) 0.4938(3) 0.28754(16) 0.0455(8) Uani 1 1 d D . . . .
H40 H 0.3365 0.4651 0.2646 0.055 Uiso 0.15 1 calc R U P A 2
C41 C 0.24802(19) 0.4479(2) 0.28512(16) 0.0425(7) Uani 1 1 d D . . . .
H41 H 0.2314 0.3883 0.2618 0.051 Uiso 1 1 calc R U . . .
C42 C 0.20952(17) 0.4913(2) 0.31783(14) 0.0361(6) Uani 1 1 d . . . . .
H42 H 0.1661 0.4612 0.3166 0.043 Uiso 1 1 calc R U . . .
C43 C 0.31063(15) 0.5702(2) 0.62623(13) 0.0307(6) Uani 1 1 d . . . . .
C44 C 0.37466(16) 0.6239(2) 0.67761(13) 0.0335(6) Uani 1 1 d . . . . .
C45 C 0.36987(17) 0.7252(2) 0.68542(14) 0.0363(6) Uani 1 1 d . . . . .
H45 H 0.3239 0.7570 0.6616 0.044 Uiso 1 1 calc R U . . .
C46 C 0.42993(19) 0.7813(3) 0.72690(15) 0.0469(8) Uani 1 1 d . . . . .
H46 H 0.4244 0.8498 0.7308 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4983(2) 0.7363(3) 0.76264(16) 0.0531(9) Uani 1 1 d . . . . .
H47 H 0.5398 0.7739 0.7902 0.064 Uiso 1 1 calc R U . . .
C48 C 0.50422(18) 0.6347(3) 0.75705(16) 0.0505(9) Uani 1 1 d . . . . .
H48 H 0.5498 0.6031 0.7823 0.061 Uiso 1 1 calc R U . . .
C49 C 0.44396(17) 0.5790(3) 0.71485(15) 0.0420(7) Uani 1 1 d . . . . .
H49 H 0.4495 0.5105 0.7111 0.050 Uiso 1 1 calc R U . . .
C50 C 0.28608(16) 0.4777(2) 0.63443(14) 0.0328(6) Uani 1 1 d . . . . .
C51 C 0.31215(18) 0.4287(2) 0.69777(16) 0.0406(7) Uani 1 1 d . . . . .
H51 H 0.3556 0.4522 0.7329 0.049 Uiso 1 1 calc R U . . .
C52 C 0.27613(19) 0.3498(3) 0.70846(17) 0.0458(8) Uani 1 1 d . . . . .
H52 H 0.2959 0.3168 0.7495 0.055 Uiso 1 1 calc R U . . .
C53 C 0.20762(19) 0.3178(2) 0.65621(18) 0.0452(8) Uani 1 1 d . . . . .
C54 C 0.17923(17) 0.3549(2) 0.59535(16) 0.0386(7) Uani 1 1 d . . . . .
H54 H 0.1311 0.3367 0.5648 0.046 Uiso 1 1 calc R U . . .
C55 C 0.22465(16) 0.4264(2) 0.57565(14) 0.0321(6) Uani 1 1 d . . . . .
H55 H 0.1907 0.4778 0.5469 0.038 Uiso 1 1 calc R U . . .
C56 C 0.30957(19) 0.2376(2) 0.56752(17) 0.0481(8) Uani 1 1 d . . . . .
H56A H 0.2706 0.1918 0.5649 0.072 Uiso 1 1 calc R U . . .
H56B H 0.3418 0.2510 0.6137 0.072 Uiso 1 1 calc R U . . .
H56C H 0.3387 0.2088 0.5461 0.072 Uiso 1 1 calc R U . . .
C57 C 0.33724(17) 0.4316(2) 0.51150(17) 0.0426(7) Uani 1 1 d . . . . .
H57A H 0.3486 0.4014 0.4772 0.064 Uiso 1 1 calc R U . . .
H57B H 0.3823 0.4352 0.5524 0.064 Uiso 1 1 calc R U . . .
H57C H 0.3178 0.4977 0.4978 0.064 Uiso 1 1 calc R U . . .
C58 C 0.19183(16) 0.3235(2) 0.44068(15) 0.0341(6) Uani 1 1 d . . . . .
C59 C 0.11838(16) 0.3557(2) 0.41595(16) 0.0379(6) Uani 1 1 d . . . . .
H59 H 0.1023 0.3926 0.4433 0.045 Uiso 1 1 calc R U . . .
C60 C 0.06817(18) 0.3341(2) 0.35136(17) 0.0445(7) Uani 1 1 d . . . . .
H60 H 0.0189 0.3575 0.3353 0.053 Uiso 1 1 calc R U . . .
C61 C 0.0903(2) 0.2788(2) 0.31092(17) 0.0496(8) Uani 1 1 d . . . . .
H61 H 0.0561 0.2641 0.2673 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1628(2) 0.2446(2) 0.33441(17) 0.0473(8) Uani 1 1 d . . . . .
H62 H 0.1781 0.2065 0.3070 0.057 Uiso 1 1 calc R U . . .
C63 C 0.21269(18) 0.2669(2) 0.39839(16) 0.0404(7) Uani 1 1 d . . . . .
H63 H 0.2619 0.2434 0.4140 0.049 Uiso 1 1 calc R U . . .
F1 F 0.34619(14) 0.4528(2) 0.25434(12) 0.0584(6) Uani 0.85 1 d D . P B 1
C31 C 0.11723(14) 0.6106(6) 0.3742(2) 0.0323(11) Uani 0.85 1 d G U P C 1
C36 C 0.0642(2) 0.5931(5) 0.3100(2) 0.0367(9) Uani 0.85 1 d DG U P C 1
H36 H 0.0785 0.5908 0.2748 0.044 Uiso 0.85 1 calc R U P C 1
C35 C -0.01009(17) 0.5789(3) 0.29802(13) 0.0456(10) Uani 0.85 1 d DG U P C 1
H35 H -0.0460 0.5670 0.2546 0.055 Uiso 0.85 1 calc R U P C 1
C34 C -0.03132(13) 0.5822(3) 0.35019(14) 0.0476(10) Uani 0.85 1 d DG U P C 1
H34 H -0.0816 0.5726 0.3421 0.057 Uiso 0.85 1 calc R U P C 1
C33 C 0.02172(19) 0.5998(3) 0.41437(12) 0.0459(10) Uani 0.85 1 d DG U P C 1
H33 H 0.0074 0.6020 0.4497 0.055 Uiso 0.85 1 calc R U P C 1
C32 C 0.09600(17) 0.6140(5) 0.42639(17) 0.0371(9) Uani 0.85 1 d G U P C 1
H32 H 0.1319 0.6258 0.4698 0.045 Uiso 0.85 1 calc R U P C 1
F1A F -0.1047(6) 0.5702(11) 0.3098(8) 0.075(5) Uani 0.15 1 d D . P C 2
C31A C 0.1190(7) 0.603(4) 0.3683(17) 0.032(3) Uani 0.15 1 d G U P C 2
C36A C 0.0726(11) 0.588(3) 0.3016(15) 0.040(3) Uani 0.15 1 d DG U P C 2
H36A H 0.0933 0.5811 0.2707 0.048 Uiso 0.15 1 calc R U P C 2
C35A C -0.0042(10) 0.584(2) 0.2806(10) 0.048(3) Uani 0.15 1 d DG U P C 2
H35A H -0.0356 0.5743 0.2355 0.057 Uiso 0.15 1 calc R U P C 2
C34A C -0.0348(6) 0.5947(18) 0.3263(7) 0.048(3) Uani 0.15 1 d DG U P C 2
C33A C 0.0116(9) 0.609(2) 0.3930(8) 0.041(3) Uani 0.15 1 d DG U P C 2
H33A H -0.0091 0.6163 0.4239 0.050 Uiso 0.15 1 calc R U P C 2
C32A C 0.0885(9) 0.613(3) 0.4140(12) 0.040(3) Uani 0.15 1 d G U P C 2
H32A H 0.1198 0.6232 0.4591 0.049 Uiso 0.15 1 calc R U P C 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
Si1 C55 1.910(3) . ?
Si1 C56 1.867(3) . ?
Si1 C57 1.858(3) . ?
Si1 C58 1.884(3) . ?
Mg1 O1 1.971(2) . ?
Mg1 O2 1.888(2) . ?
Mg1 N1 2.045(2) . ?
Mg1 N2 2.045(2) . ?
F2 C53 1.356(4) . ?
O1 C30 1.239(3) . ?
O2 C43 1.325(3) . ?
N1 C2 1.333(3) . ?
N1 C18 1.447(3) . ?
N2 C4 1.324(3) . ?
N2 C6 1.445(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.512(3) . ?
C2 C3 1.409(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.410(4) . ?
C4 C5 1.510(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.412(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.395(4) . ?
C7 C15 1.510(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9400 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.396(4) . ?
C11 C12 1.519(4) . ?
C12 H12 0.9900 . ?
C12 C13 1.523(4) . ?
C12 C14 1.529(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15 0.9900 . ?
C15 C16 1.537(5) . ?
C15 C17 1.517(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.404(4) . ?
C18 C23 1.402(4) . ?
C19 C20 1.389(4) . ?
C19 C27 1.515(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.406(4) . ?
C23 C24 1.517(4) . ?
C24 H24 0.9900 . ?
C24 C25 1.533(4) . ?
C24 C26 1.523(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27 0.9900 . ?
C27 C28 1.516(5) . ?
C27 C29 1.527(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C37 1.465(4) . ?
C30 C31 1.487(4) . ?
C30 C31A 1.451(14) . ?
C37 C38 1.406(4) . ?
C37 C42 1.398(4) . ?
C38 H38 0.9400 . ?
C38 C39 1.372(4) . ?
C39 H39 0.9400 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9400 . ?
C40 C41 1.370(5) . ?
C40 F1 1.331(3) . ?
C41 H41 0.9400 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.489(4) . ?
C43 C50 1.380(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.405(4) . ?
C45 H45 0.9400 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9400 . ?
C46 C47 1.387(5) . ?
C47 H47 0.9400 . ?
C47 C48 1.387(5) . ?
C48 H48 0.9400 . ?
C48 C49 1.387(5) . ?
C49 H49 0.9400 . ?
C50 C51 1.441(4) . ?
C50 C55 1.525(4) . ?
C51 H51 0.9400 . ?
C51 C52 1.357(4) . ?
C52 H52 0.9400 . ?
C52 C53 1.430(5) . ?
C53 C54 1.326(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.504(4) . ?
C55 H55 0.9900 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C58 C59 1.388(4) . ?
C58 C63 1.402(4) . ?
C59 H59 0.9400 . ?
C59 C60 1.390(5) . ?
C60 H60 0.9400 . ?
C60 C61 1.374(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.383(5) . ?
C62 H62 0.9400 . ?
C62 C63 1.380(5) . ?
C63 H63 0.9400 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9400 . ?
C36 C35 1.3900 . ?
C35 H35 0.9400 . ?
C35 C34 1.3900 . ?
C34 H34 0.9400 . ?
C34 C33 1.3900 . ?
C33 H33 0.9400 . ?
C33 C32 1.3900 . ?
C32 H32 0.9400 . ?
F1A C34A 1.314(5) . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A H36A 0.9400 . ?
C36A C35A 1.3900 . ?
C35A H35A 0.9400 . ?
C35A C34A 1.3900 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9400 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9400 . ?

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
C56 Si1 C55 110.33(14) . . ?
C56 Si1 C58 107.84(14) . . ?
C57 Si1 C55 111.12(13) . . ?
C57 Si1 C56 109.80(16) . . ?
C57 Si1 C58 107.10(14) . . ?
C58 Si1 C55 110.54(13) . . ?
O1 Mg1 N1 116.69(10) . . ?
O1 Mg1 N2 103.96(9) . . ?
O2 Mg1 O1 96.19(9) . . ?
O2 Mg1 N1 114.74(9) . . ?
O2 Mg1 N2 131.50(10) . . ?
N2 Mg1 N1 94.75(9) . . ?
C30 O1 Mg1 156.93(18) . . ?
C43 O2 Mg1 144.19(19) . . ?
C2 N1 Mg1 118.50(17) . . ?
C2 N1 C18 117.3(2) . . ?
C18 N1 Mg1 124.11(16) . . ?
C4 N2 Mg1 118.79(16) . . ?
C4 N2 C6 118.7(2) . . ?
C6 N2 Mg1 122.43(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.3(2) . . ?
N1 C2 C3 124.2(2) . . ?
C3 C2 C1 115.5(2) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 129.9(2) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.3(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 114.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.9(2) . . ?
C11 C6 N2 120.4(2) . . ?
C11 C6 C7 120.6(2) . . ?
C6 C7 C15 122.7(2) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C15 118.7(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C12 123.5(2) . . ?
C10 C11 C6 118.4(3) . . ?
C10 C11 C12 118.0(3) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 112.1(3) . . ?
C11 C12 C14 111.2(3) . . ?
C13 C12 H12 108.2 . . ?
C13 C12 C14 108.8(3) . . ?
C14 C12 H12 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.1 . . ?
C7 C15 C16 110.9(3) . . ?
C7 C15 C17 112.1(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.3(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.3(2) . . ?
C23 C18 N1 120.7(2) . . ?
C23 C18 C19 120.9(2) . . ?
C18 C19 C27 121.5(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C27 120.4(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 118.0(3) . . ?
C18 C23 C24 123.3(2) . . ?
C22 C23 C24 118.7(3) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 112.2(3) . . ?
C23 C24 C26 110.8(3) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 109.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.1 . . ?
C19 C27 C28 111.8(3) . . ?
C19 C27 C29 112.6(3) . . ?
C28 C27 H27 107.1 . . ?
C28 C27 C29 110.7(3) . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C37 118.6(3) . . ?
O1 C30 C31 118.0(3) . . ?
O1 C30 C31A 125.0(16) . . ?
C37 C30 C31 123.4(3) . . ?
C31A C30 C37 116.4(16) . . ?
C38 C37 C30 118.4(3) . . ?
C42 C37 C30 122.1(3) . . ?
C42 C37 C38 119.4(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(3) . . ?
C41 C40 H40 118.6 . . ?
F1 C40 C39 119.3(3) . . ?
F1 C40 C41 117.9(3) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(3) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
O2 C43 C44 114.8(2) . . ?
O2 C43 C50 120.3(3) . . ?
C50 C43 C44 124.9(3) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 C49 116.9(3) . . ?
C49 C44 C43 123.0(3) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(3) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
C43 C50 C51 123.0(3) . . ?
C43 C50 C55 119.7(2) . . ?
C51 C50 C55 117.2(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.3(3) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(3) . . ?
C53 C52 H52 120.6 . . ?
F2 C53 C52 114.3(3) . . ?
C54 C53 F2 121.2(3) . . ?
C54 C53 C52 124.4(3) . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(3) . . ?
C55 C54 H54 120.3 . . ?
Si1 C55 H55 108.3 . . ?
C50 C55 Si1 110.32(18) . . ?
C50 C55 H55 108.3 . . ?
C54 C55 Si1 107.99(19) . . ?
C54 C55 C50 113.6(2) . . ?
C54 C55 H55 108.3 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Si1 124.9(2) . . ?
C59 C58 C63 117.3(3) . . ?
C63 C58 Si1 117.7(2) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(3) . . ?
C63 C62 H62 120.2 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.8(3) . . ?
C62 C63 H63 119.1 . . ?
C36 C31 C30 121.9(3) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 C30 118.1(3) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C36A C31A C30 120.7(19) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A C30 118(2) . . ?
C31A C36A H36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
F1A C34A C35A 119.9(5) . . ?
F1A C34A C33A 118.5(4) . . ?
C35A C34A C33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C58 C59 C60 175.4(2) . . . . ?
Si1 C58 C63 C62 -176.2(2) . . . . ?
Mg1 O1 C30 C37 -130.2(5) . . . . ?
Mg1 O1 C30 C31 49.8(7) . . . . ?
Mg1 O1 C30 C31A 50(2) . . . . ?
Mg1 O2 C43 C44 -5.9(4) . . . . ?
Mg1 O2 C43 C50 173.9(2) . . . . ?
Mg1 N1 C2 C1 -168.0(2) . . . . ?
Mg1 N1 C2 C3 13.2(4) . . . . ?
Mg1 N1 C18 C19 -89.0(3) . . . . ?
Mg1 N1 C18 C23 89.9(3) . . . . ?
Mg1 N2 C4 C3 -12.6(4) . . . . ?
Mg1 N2 C4 C5 168.5(2) . . . . ?
Mg1 N2 C6 C7 96.1(3) . . . . ?
Mg1 N2 C6 C11 -80.4(3) . . . . ?
F2 C53 C54 C55 -175.8(3) . . . . ?
O1 Mg1 O2 C43 153.5(3) . . . . ?
O1 C30 C37 C38 -20.5(4) . . . . ?
O1 C30 C37 C42 156.5(3) . . . . ?
O1 C30 C31 C36 147.2(3) . . . . ?
O1 C30 C31 C32 -32.2(5) . . . . ?
O1 C30 C31A C36A 143.9(15) . . . . ?
O1 C30 C31A C32A -24(3) . . . . ?
O2 C43 C44 C45 39.7(3) . . . . ?
O2 C43 C44 C49 -133.5(3) . . . . ?
O2 C43 C50 C51 -169.3(2) . . . . ?
O2 C43 C50 C55 6.2(4) . . . . ?
N1 Mg1 O2 C43 -83.3(3) . . . . ?
N1 C2 C3 C4 13.9(5) . . . . ?
N1 C18 C19 C20 -176.7(2) . . . . ?
N1 C18 C19 C27 3.1(4) . . . . ?
N1 C18 C23 C22 177.5(2) . . . . ?
N1 C18 C23 C24 -3.3(4) . . . . ?
N2 Mg1 O2 C43 38.6(3) . . . . ?
N2 C6 C7 C8 -176.9(2) . . . . ?
N2 C6 C7 C15 3.6(4) . . . . ?
N2 C6 C11 C10 177.1(3) . . . . ?
N2 C6 C11 C12 -5.6(4) . . . . ?
C1 C2 C3 C4 -164.9(3) . . . . ?
C2 N1 C18 C19 94.6(3) . . . . ?
C2 N1 C18 C23 -86.4(3) . . . . ?
C2 C3 C4 N2 -14.3(5) . . . . ?
C2 C3 C4 C5 164.7(3) . . . . ?
C4 N2 C6 C7 -81.6(3) . . . . ?
C4 N2 C6 C11 102.0(3) . . . . ?
C6 N2 C4 C3 165.1(3) . . . . ?
C6 N2 C4 C5 -13.8(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C15 C16 115.3(3) . . . . ?
C6 C7 C15 C17 -122.2(3) . . . . ?
C6 C11 C12 C13 134.3(3) . . . . ?
C6 C11 C12 C14 -103.6(3) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
C7 C6 C11 C12 178.0(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C7 C15 C16 -64.2(4) . . . . ?
C8 C7 C15 C17 58.3(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C9 C10 C11 C12 -177.9(3) . . . . ?
C10 C11 C12 C13 -48.4(4) . . . . ?
C10 C11 C12 C14 73.7(4) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
C11 C6 C7 C15 -179.9(3) . . . . ?
C15 C7 C8 C9 179.4(3) . . . . ?
C18 N1 C2 C1 8.5(4) . . . . ?
C18 N1 C2 C3 -170.3(3) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18 C19 C27 C28 -93.0(4) . . . . ?
C18 C19 C27 C29 141.7(3) . . . . ?
C18 C23 C24 C25 125.4(3) . . . . ?
C18 C23 C24 C26 -111.7(3) . . . . ?
C19 C18 C23 C22 -3.5(4) . . . . ?
C19 C18 C23 C24 175.6(3) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C19 C27 C28 86.8(4) . . . . ?
C20 C19 C27 C29 -38.5(4) . . . . ?
C20 C21 C22 C23 2.1(5) . . . . ?
C21 C22 C23 C18 0.3(5) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C22 C23 C24 C25 -55.4(4) . . . . ?
C22 C23 C24 C26 67.5(3) . . . . ?
C23 C18 C19 C20 4.3(4) . . . . ?
C23 C18 C19 C27 -175.9(3) . . . . ?
C27 C19 C20 C21 178.3(3) . . . . ?
C30 C37 C38 C39 179.5(3) . . . . ?
C30 C37 C42 C41 -178.4(3) . . . . ?
C30 C31 C36 C35 -179.4(6) . . . . ?
C30 C31 C32 C33 179.5(6) . . . . ?
C30 C31A C36A C35A -167(4) . . . . ?
C30 C31A C32A C33A 168(3) . . . . ?
C37 C30 C31 C36 -32.7(6) . . . . ?
C37 C30 C31 C32 147.8(3) . . . . ?
C37 C30 C31A C36A -36(3) . . . . ?
C37 C30 C31A C32A 156.1(13) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C38 C37 C42 C41 -1.5(4) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C38 C39 C40 F1 179.1(3) . . . . ?
C39 C40 C41 C42 1.2(5) . . . . ?
C40 C41 C42 C37 -0.3(5) . . . . ?
C42 C37 C38 C39 2.4(5) . . . . ?
C43 C44 C45 C46 -172.7(3) . . . . ?
C43 C44 C49 C48 173.1(3) . . . . ?
C43 C50 C51 C52 164.4(3) . . . . ?
C43 C50 C55 Si1 85.8(3) . . . . ?
C43 C50 C55 C54 -152.8(2) . . . . ?
C44 C43 C50 C51 10.5(4) . . . . ?
C44 C43 C50 C55 -174.0(2) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C44 C49 C48 -0.2(4) . . . . ?
C45 C46 C47 C48 -1.6(5) . . . . ?
C46 C47 C48 C49 2.2(5) . . . . ?
C47 C48 C49 C44 -1.4(5) . . . . ?
C49 C44 C45 C46 0.9(4) . . . . ?
C50 C43 C44 C45 -140.1(3) . . . . ?
C50 C43 C44 C49 46.8(4) . . . . ?
C50 C51 C52 C53 -3.7(5) . . . . ?
C51 C50 C55 Si1 -98.4(2) . . . . ?
C51 C50 C55 C54 23.0(3) . . . . ?
C51 C52 C53 F2 -170.7(3) . . . . ?
C51 C52 C53 C54 5.8(5) . . . . ?
C52 C53 C54 C55 7.9(5) . . . . ?
C53 C54 C55 Si1 101.0(3) . . . . ?
C53 C54 C55 C50 -21.6(4) . . . . ?
C55 Si1 C58 C59 6.4(3) . . . . ?
C55 Si1 C58 C63 -176.8(2) . . . . ?
C55 C50 C51 C52 -11.3(4) . . . . ?
C56 Si1 C58 C59 127.1(3) . . . . ?
C56 Si1 C58 C63 -56.1(3) . . . . ?
C57 Si1 C58 C59 -114.8(3) . . . . ?
C57 Si1 C58 C63 62.0(3) . . . . ?
C58 C59 C60 C61 1.1(5) . . . . ?
C59 C58 C63 C62 0.8(4) . . . . ?
C59 C60 C61 C62 -0.3(5) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 C58 0.0(5) . . . . ?
C63 C58 C59 C60 -1.3(4) . . . . ?
F1 C40 C41 C42 -178.1(3) . . . . ?
C31 C30 C37 C38 159.5(4) . . . . ?
C31 C30 C37 C42 -23.5(5) . . . . ?
C31 C30 C31A C36A 143(18) . . . . ?
C31 C30 C31A C32A -25(15) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
F1A C34A C33A C32A 166(2) . . . . ?
C31A C30 C37 C38 160(2) . . . . ?
C31A C30 C37 C42 -23(2) . . . . ?
C31A C30 C31 C36 -34(17) . . . . ?
C31A C30 C31 C32 147(17) . . . . ?
C31A C36A C35A C34A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C35A C34A F1A -165(2) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C35A C34A C33A C32A 0.0 . . . . ?
C34A C33A C32A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?

#===end
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh32-cpd5
_database_code_depnum_ccdc_archive 'CCDC 2167204'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C63 H68 Mg N2 O2 Si'
_chemical_formula_sum            'C63 H68 Mg N2 O2 Si'
_chemical_formula_weight         937.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7538(2)
_cell_length_b                   12.6949(3)
_cell_length_c                   17.8590(4)
_cell_angle_alpha                90.407(2)
_cell_angle_beta                 96.484(2)
_cell_angle_gamma                94.539(2)
_cell_volume                     2639.10(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23517
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.6980
_cell_measurement_theta_min      4.2510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_primary    'dark green'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.193
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.009
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9442
_reflns_number_total             10465
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.0380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45),
  C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C55(H55),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37024(3) 0.18880(3) 0.36568(2) 0.02895(10) Uani 1 1 d . . . . .
Mg1 Mg 0.26854(3) 0.36531(3) 0.24386(2) 0.01912(10) Uani 1 1 d . . . . .
O1 O 0.31785(8) 0.52427(7) 0.25484(5) 0.02311(19) Uani 1 1 d . . . . .
O2 O 0.32698(8) 0.29373(8) 0.32768(5) 0.0284(2) Uani 1 1 d . . . . .
N1 N 0.29832(9) 0.33547(8) 0.13499(6) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.09545(9) 0.36624(8) 0.21833(6) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.27412(13) 0.41194(12) 0.00736(8) 0.0330(3) Uani 1 1 d . . . . .
H1A H 0.3520 0.3941 0.0073 0.049 Uiso 1 1 calc R U . . .
H1B H 0.2697 0.4856 -0.0034 0.049 Uiso 1 1 calc R U . . .
H1C H 0.2254 0.3703 -0.0304 0.049 Uiso 1 1 calc R U . . .
C2 C 0.23500(11) 0.38941(10) 0.08422(7) 0.0226(3) Uani 1 1 d . . . . .
C3 C 0.13091(11) 0.43084(10) 0.09607(7) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.1039 0.4774 0.0595 0.028 Uiso 1 1 calc R U . . .
C4 C 0.06118(10) 0.41301(10) 0.15448(7) 0.0211(2) Uani 1 1 d . . . . .
C5 C -0.05815(11) 0.45098(11) 0.14120(8) 0.0282(3) Uani 1 1 d . . . . .
H5A H -0.1139 0.3940 0.1494 0.042 Uiso 1 1 calc R U . . .
H5B H -0.0720 0.4747 0.0903 0.042 Uiso 1 1 calc R U . . .
H5C H -0.0643 0.5083 0.1755 0.042 Uiso 1 1 calc R U . . .
C6 C 0.01302(10) 0.33206(10) 0.26858(7) 0.0220(3) Uani 1 1 d . . . . .
C7 C -0.01464(11) 0.39978(11) 0.32502(7) 0.0261(3) Uani 1 1 d . . . . .
C8 C -0.09025(12) 0.35973(13) 0.37488(8) 0.0335(3) Uani 1 1 d . . . . .
H8 H -0.1086 0.4035 0.4130 0.040 Uiso 1 1 calc R U . . .
C9 C -0.13815(13) 0.25699(13) 0.36895(9) 0.0365(3) Uani 1 1 d . . . . .
H9 H -0.1891 0.2322 0.4023 0.044 Uiso 1 1 calc R U . . .
C10 C -0.11008(12) 0.19097(12) 0.31331(9) 0.0333(3) Uani 1 1 d . . . . .
H10 H -0.1429 0.1218 0.3094 0.040 Uiso 1 1 calc R U . . .
C11 C -0.03340(11) 0.22607(11) 0.26283(8) 0.0258(3) Uani 1 1 d . . . . .
C12 C -0.00106(13) 0.15167(11) 0.20340(8) 0.0312(3) Uani 1 1 d . . . . .
H12 H 0.0742 0.1787 0.1899 0.037 Uiso 1 1 calc R U . . .
C13 C -0.08551(19) 0.15030(14) 0.13195(10) 0.0513(5) Uani 1 1 d . . . . .
H13A H -0.1615 0.1295 0.1440 0.077 Uiso 1 1 calc R U . . .
H13B H -0.0641 0.1009 0.0961 0.077 Uiso 1 1 calc R U . . .
H13C H -0.0840 0.2196 0.1107 0.077 Uiso 1 1 calc R U . . .
C14 C 0.01076(15) 0.04002(12) 0.23244(11) 0.0424(4) Uani 1 1 d . . . . .
H14A H 0.0611 0.0428 0.2788 0.064 Uiso 1 1 calc R U . . .
H14B H 0.0420 -0.0014 0.1957 0.064 Uiso 1 1 calc R U . . .
H14C H -0.0634 0.0084 0.2411 0.064 Uiso 1 1 calc R U . . .
C15 C 0.03674(12) 0.51311(12) 0.33413(8) 0.0309(3) Uani 1 1 d . . . . .
H15 H 0.0705 0.5324 0.2879 0.037 Uiso 1 1 calc R U . . .
C16 C -0.05467(16) 0.58921(14) 0.34488(13) 0.0546(5) Uani 1 1 d . . . . .
H16A H -0.1169 0.5778 0.3053 0.082 Uiso 1 1 calc R U . . .
H16B H -0.0216 0.6607 0.3434 0.082 Uiso 1 1 calc R U . . .
H16C H -0.0829 0.5770 0.3927 0.082 Uiso 1 1 calc R U . . .
C17 C 0.13275(15) 0.52306(15) 0.39969(9) 0.0462(4) Uani 1 1 d . . . . .
H17A H 0.1016 0.5047 0.4457 0.069 Uiso 1 1 calc R U . . .
H17B H 0.1666 0.5945 0.4035 0.069 Uiso 1 1 calc R U . . .
H17C H 0.1903 0.4762 0.3910 0.069 Uiso 1 1 calc R U . . .
C18 C 0.38616(11) 0.27675(10) 0.10911(7) 0.0238(3) Uani 1 1 d . . . . .
C19 C 0.35572(13) 0.18800(11) 0.06100(8) 0.0295(3) Uani 1 1 d . . . . .
C20 C 0.44301(14) 0.13677(13) 0.03288(9) 0.0381(3) Uani 1 1 d . . . . .
H20 H 0.4237 0.0794 0.0000 0.046 Uiso 1 1 calc R U . . .
C21 C 0.55736(14) 0.16935(13) 0.05272(10) 0.0409(4) Uani 1 1 d . . . . .
H21 H 0.6142 0.1358 0.0320 0.049 Uiso 1 1 calc R U . . .
C22 C 0.58670(13) 0.25204(12) 0.10354(9) 0.0354(3) Uani 1 1 d . . . . .
H22 H 0.6639 0.2717 0.1185 0.042 Uiso 1 1 calc R U . . .
C23 C 0.50291(12) 0.30676(11) 0.13291(8) 0.0271(3) Uani 1 1 d . . . . .
C24 C 0.53904(12) 0.40040(12) 0.18623(8) 0.0307(3) Uani 1 1 d . . . . .
H24 H 0.4781 0.4054 0.2190 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5461(2) 0.50221(15) 0.14254(11) 0.0641(6) Uani 1 1 d . . . . .
H25A H 0.6035 0.4993 0.1085 0.096 Uiso 1 1 calc R U . . .
H25B H 0.5664 0.5608 0.1770 0.096 Uiso 1 1 calc R U . . .
H25C H 0.4730 0.5109 0.1144 0.096 Uiso 1 1 calc R U . . .
C26 C 0.64976(15) 0.38843(19) 0.23722(12) 0.0597(6) Uani 1 1 d . . . . .
H26A H 0.6450 0.3213 0.2615 0.090 Uiso 1 1 calc R U . . .
H26B H 0.6609 0.4440 0.2747 0.090 Uiso 1 1 calc R U . . .
H26C H 0.7133 0.3925 0.2077 0.090 Uiso 1 1 calc R U . . .
C27 C 0.23170(13) 0.14345(12) 0.04082(9) 0.0351(3) Uani 1 1 d . . . . .
H27 H 0.1814 0.1923 0.0605 0.042 Uiso 1 1 calc R U . . .
C28 C 0.21144(16) 0.03663(14) 0.07772(10) 0.0463(4) Uani 1 1 d . . . . .
H28A H 0.2596 -0.0126 0.0588 0.069 Uiso 1 1 calc R U . . .
H28B H 0.1323 0.0108 0.0662 0.069 Uiso 1 1 calc R U . . .
H28C H 0.2297 0.0445 0.1313 0.069 Uiso 1 1 calc R U . . .
C29 C 0.19837(18) 0.13110(15) -0.04447(10) 0.0514(5) Uani 1 1 d . . . . .
H29A H 0.2151 0.1972 -0.0683 0.077 Uiso 1 1 calc R U . . .
H29B H 0.1177 0.1102 -0.0545 0.077 Uiso 1 1 calc R U . . .
H29C H 0.2414 0.0781 -0.0641 0.077 Uiso 1 1 calc R U . . .
C30 C 0.38717(11) 0.60058(10) 0.27331(7) 0.0218(3) Uani 1 1 d . . . . .
C31 C 0.48995(11) 0.59282(11) 0.32751(7) 0.0247(3) Uani 1 1 d . . . . .
C32 C 0.49575(12) 0.50706(11) 0.37602(8) 0.0290(3) Uani 1 1 d . . . . .
H32 H 0.4377 0.4524 0.3713 0.035 Uiso 1 1 calc R U . . .
C33 C 0.58829(14) 0.50384(13) 0.43111(9) 0.0363(3) Uani 1 1 d . . . . .
H33 H 0.5930 0.4468 0.4634 0.044 Uiso 1 1 calc R U . . .
C34 C 0.67378(13) 0.58593(14) 0.43788(9) 0.0386(3) Uani 1 1 d . . . . .
H34 H 0.7342 0.5849 0.4762 0.046 Uiso 1 1 calc R U . . .
C35 C 0.67090(13) 0.66915(13) 0.38871(9) 0.0358(3) Uani 1 1 d . . . . .
H35 H 0.7303 0.7225 0.3936 0.043 Uiso 1 1 calc R U . . .
C36 C 0.57985(12) 0.67437(11) 0.33169(8) 0.0281(3) Uani 1 1 d . . . . .
C37 C 0.57559(12) 0.76173(11) 0.27790(8) 0.0301(3) Uani 1 1 d . . . . .
C38 C 0.67346(14) 0.82811(14) 0.26796(9) 0.0426(4) Uani 1 1 d . . . . .
H38 H 0.7441 0.8144 0.2933 0.051 Uiso 1 1 calc R U . . .
C39 C 0.66621(16) 0.91374(15) 0.22087(10) 0.0506(5) Uani 1 1 d . . . . .
H39 H 0.7318 0.9577 0.2154 0.061 Uiso 1 1 calc R U . . .
C40 C 0.56263(16) 0.93444(14) 0.18194(9) 0.0452(4) Uani 1 1 d . . . . .
H40 H 0.5579 0.9931 0.1511 0.054 Uiso 1 1 calc R U . . .
C41 C 0.46554(14) 0.86752(12) 0.18889(8) 0.0347(3) Uani 1 1 d . . . . .
H41 H 0.3958 0.8807 0.1620 0.042 Uiso 1 1 calc R U . . .
C42 C 0.47169(12) 0.78056(10) 0.23590(7) 0.0265(3) Uani 1 1 d . . . . .
C43 C 0.36254(11) 0.71097(10) 0.24558(7) 0.0237(3) Uani 1 1 d . . . . .
C44 C 0.29920(12) 0.75861(10) 0.30744(8) 0.0251(3) Uani 1 1 d . . . . .
C45 C 0.34028(13) 0.78489(11) 0.38141(8) 0.0297(3) Uani 1 1 d . . . . .
H45 H 0.4140 0.7705 0.4011 0.036 Uiso 1 1 calc R U . . .
C46 C 0.26860(14) 0.83342(12) 0.42555(9) 0.0357(3) Uani 1 1 d . . . . .
H46 H 0.2945 0.8513 0.4755 0.043 Uiso 1 1 calc R U . . .
C47 C 0.15931(15) 0.85535(12) 0.39608(9) 0.0393(4) Uani 1 1 d . . . . .
H47 H 0.1133 0.8894 0.4261 0.047 Uiso 1 1 calc R U . . .
C48 C 0.11739(14) 0.82719(12) 0.32229(9) 0.0366(3) Uani 1 1 d . . . . .
H48 H 0.0433 0.8409 0.3029 0.044 Uiso 1 1 calc R U . . .
C49 C 0.18785(12) 0.77816(11) 0.27789(8) 0.0290(3) Uani 1 1 d . . . . .
C50 C 0.17046(12) 0.74648(11) 0.19778(8) 0.0299(3) Uani 1 1 d . . . . .
C51 C 0.27197(12) 0.70985(10) 0.17764(8) 0.0264(3) Uani 1 1 d . . . . .
C52 C 0.28294(14) 0.68467(11) 0.10358(8) 0.0325(3) Uani 1 1 d . . . . .
H52 H 0.3511 0.6617 0.0901 0.039 Uiso 1 1 calc R U . . .
C53 C 0.18942(15) 0.69450(12) 0.04958(9) 0.0393(4) Uani 1 1 d . . . . .
H53 H 0.1957 0.6789 -0.0007 0.047 Uiso 1 1 calc R U . . .
C54 C 0.08707(15) 0.72719(13) 0.06959(10) 0.0421(4) Uani 1 1 d . . . . .
H54 H 0.0249 0.7313 0.0329 0.051 Uiso 1 1 calc R U . . .
C55 C 0.07636(14) 0.75377(12) 0.14383(9) 0.0382(3) Uani 1 1 d . . . . .
H55 H 0.0078 0.7760 0.1572 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3574(2) 0.07663(15) 0.29592(11) 0.0579(5) Uani 1 1 d . . . . .
H56A H 0.2781 0.0605 0.2772 0.087 Uiso 1 1 calc R U . . .
H56B H 0.3874 0.0156 0.3200 0.087 Uiso 1 1 calc R U . . .
H56C H 0.4002 0.0962 0.2548 0.087 Uiso 1 1 calc R U . . .
C57 C 0.52248(15) 0.20685(18) 0.40864(14) 0.0657(6) Uani 1 1 d . . . . .
H57A H 0.5700 0.2334 0.3716 0.099 Uiso 1 1 calc R U . . .
H57B H 0.5471 0.1402 0.4264 0.099 Uiso 1 1 calc R U . . .
H57C H 0.5289 0.2562 0.4502 0.099 Uiso 1 1 calc R U . . .
C58 C 0.28145(12) 0.14697(10) 0.44352(7) 0.0278(3) Uani 1 1 d . . . . .
C59 C 0.32157(15) 0.08336(12) 0.50296(8) 0.0356(3) Uani 1 1 d . . . . .
H59 H 0.3967 0.0642 0.5063 0.043 Uiso 1 1 calc R U . . .
C60 C 0.25169(17) 0.04811(12) 0.55714(9) 0.0415(4) Uani 1 1 d . . . . .
H60 H 0.2801 0.0052 0.5957 0.050 Uiso 1 1 calc R U . . .
C61 C 0.14098(16) 0.07657(14) 0.55366(9) 0.0446(4) Uani 1 1 d . . . . .
H61 H 0.0939 0.0525 0.5895 0.053 Uiso 1 1 calc R U . . .
C62 C 0.09996(15) 0.14110(16) 0.49664(10) 0.0472(4) Uani 1 1 d . . . . .
H62 H 0.0254 0.1616 0.4945 0.057 Uiso 1 1 calc R U . . .
C63 C 0.16962(13) 0.17552(13) 0.44243(8) 0.0363(3) Uani 1 1 d . . . . .
H63 H 0.1406 0.2189 0.4043 0.044 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 O2 1.5924(10) . ?
Si1 C56 1.8711(19) . ?
Si1 C57 1.8617(19) . ?
Si1 C58 1.8852(14) . ?
Mg1 O1 2.0567(10) . ?
Mg1 O2 1.8505(10) . ?
Mg1 N1 2.0520(11) . ?
Mg1 N2 2.0351(11) . ?
O1 C30 1.2332(15) . ?
N1 C2 1.3348(17) . ?
N1 C18 1.4352(16) . ?
N2 C4 1.3262(16) . ?
N2 C6 1.4380(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5182(18) . ?
C2 C3 1.4061(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.4065(18) . ?
C4 C5 1.5131(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4023(19) . ?
C6 C11 1.4099(18) . ?
C7 C8 1.3982(19) . ?
C7 C15 1.5159(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3962(19) . ?
C11 C12 1.516(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.525(2) . ?
C12 C14 1.524(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.527(2) . ?
C15 C17 1.529(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.4103(19) . ?
C18 C23 1.4114(19) . ?
C19 C20 1.395(2) . ?
C19 C27 1.524(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3955(19) . ?
C23 C24 1.5208(19) . ?
C24 H24 0.9800 . ?
C24 C25 1.516(2) . ?
C24 C26 1.520(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.525(2) . ?
C27 C29 1.533(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.4704(18) . ?
C30 C43 1.5280(18) . ?
C31 C32 1.397(2) . ?
C31 C36 1.4149(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(2) . ?
C36 C37 1.472(2) . ?
C37 C38 1.400(2) . ?
C37 C42 1.397(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(2) . ?
C42 C43 1.5262(17) . ?
C43 C44 1.5453(18) . ?
C43 C51 1.5203(18) . ?
C44 C45 1.3833(19) . ?
C44 C49 1.397(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(2) . ?
C49 C50 1.471(2) . ?
C50 C51 1.397(2) . ?
C50 C55 1.392(2) . ?
C51 C52 1.381(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.386(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.388(2) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.400(2) . ?
C58 C63 1.389(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.373(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.380(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(2) . ?
C63 H63 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 C56 111.55(8) . . ?
O2 Si1 C57 112.40(7) . . ?
O2 Si1 C58 110.42(6) . . ?
C56 Si1 C58 107.43(8) . . ?
C57 Si1 C56 107.94(11) . . ?
C57 Si1 C58 106.86(8) . . ?
O2 Mg1 O1 110.67(4) . . ?
O2 Mg1 N1 125.35(5) . . ?
O2 Mg1 N2 119.62(5) . . ?
N1 Mg1 O1 101.39(4) . . ?
N2 Mg1 O1 101.56(4) . . ?
N2 Mg1 N1 94.41(4) . . ?
C30 O1 Mg1 153.57(9) . . ?
Si1 O2 Mg1 150.50(7) . . ?
C2 N1 Mg1 113.24(8) . . ?
C2 N1 C18 117.87(10) . . ?
C18 N1 Mg1 128.35(8) . . ?
C4 N2 Mg1 115.49(8) . . ?
C4 N2 C6 119.89(10) . . ?
C6 N2 Mg1 124.15(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.56(12) . . ?
N1 C2 C3 124.80(11) . . ?
C3 C2 C1 114.64(12) . . ?
C2 C3 H3 114.9 . . ?
C2 C3 C4 130.21(12) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 123.40(11) . . ?
N2 C4 C5 120.43(11) . . ?
C3 C4 C5 116.17(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 121.11(11) . . ?
C7 C6 C11 120.78(12) . . ?
C11 C6 N2 117.96(11) . . ?
C6 C7 C15 122.00(12) . . ?
C8 C7 C6 118.28(13) . . ?
C8 C7 C15 119.72(13) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.57(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.64(13) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.28(14) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 121.00(12) . . ?
C10 C11 C6 118.42(13) . . ?
C10 C11 C12 120.58(12) . . ?
C11 C12 H12 107.3 . . ?
C11 C12 C13 111.49(13) . . ?
C11 C12 C14 112.43(13) . . ?
C13 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 110.69(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.0 . . ?
C7 C15 C16 111.59(12) . . ?
C7 C15 C17 110.37(13) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.87(14) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 119.99(12) . . ?
C19 C18 C23 120.03(12) . . ?
C23 C18 N1 119.96(12) . . ?
C18 C19 C27 122.66(12) . . ?
C20 C19 C18 118.60(14) . . ?
C20 C19 C27 118.69(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.50(14) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.55(14) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.32(14) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 121.59(12) . . ?
C22 C23 C18 118.74(13) . . ?
C22 C23 C24 119.59(13) . . ?
C23 C24 H24 107.0 . . ?
C25 C24 C23 110.40(13) . . ?
C25 C24 H24 107.0 . . ?
C25 C24 C26 111.20(16) . . ?
C26 C24 C23 113.76(13) . . ?
C26 C24 H24 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.2 . . ?
C19 C27 C28 110.32(13) . . ?
C19 C27 C29 112.65(14) . . ?
C28 C27 H27 108.2 . . ?
C28 C27 C29 109.19(13) . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 122.77(12) . . ?
O1 C30 C43 120.16(11) . . ?
C31 C30 C43 116.83(11) . . ?
C32 C31 C30 119.62(12) . . ?
C32 C31 C36 120.88(12) . . ?
C36 C31 C30 119.46(12) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.70(13) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.68(14) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.09(14) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.86(14) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C37 120.47(12) . . ?
C35 C36 C31 117.67(13) . . ?
C35 C36 C37 121.86(13) . . ?
C38 C37 C36 121.62(14) . . ?
C42 C37 C36 119.90(12) . . ?
C42 C37 C38 118.47(14) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.73(16) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.49(15) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.68(16) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.45(16) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C43 120.27(12) . . ?
C41 C42 C37 120.06(13) . . ?
C41 C42 C43 119.52(13) . . ?
C30 C43 C44 104.67(10) . . ?
C42 C43 C30 112.73(11) . . ?
C42 C43 C44 109.88(10) . . ?
C51 C43 C30 113.32(10) . . ?
C51 C43 C42 113.63(11) . . ?
C51 C43 C44 101.55(11) . . ?
C45 C44 C43 128.84(13) . . ?
C45 C44 C49 121.12(13) . . ?
C49 C44 C43 109.99(12) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.34(14) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.81(14) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.80(14) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.88(15) . . ?
C49 C48 H48 120.6 . . ?
C44 C49 C50 108.82(12) . . ?
C48 C49 C44 120.02(14) . . ?
C48 C49 C50 131.00(14) . . ?
C51 C50 C49 108.94(12) . . ?
C55 C50 C49 130.56(14) . . ?
C55 C50 C51 120.39(14) . . ?
C50 C51 C43 110.65(12) . . ?
C52 C51 C43 128.29(13) . . ?
C52 C51 C50 120.92(13) . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.38(15) . . ?
C53 C52 H52 120.8 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.99(15) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.70(14) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 120.7 . . ?
C54 C55 C50 118.56(16) . . ?
C54 C55 H55 120.7 . . ?
Si1 C56 H56A 109.5 . . ?
Si1 C56 H56B 109.5 . . ?
Si1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Si1 122.77(12) . . ?
C63 C58 Si1 120.45(10) . . ?
C63 C58 C59 116.74(13) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.59(16) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.09(15) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.57(15) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.18(17) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.81(15) . . ?
C62 C63 H63 119.1 . . ?

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
Si1 C58 C59 C60 -175.89(12) . . . . ?
Si1 C58 C63 C62 176.38(13) . . . . ?
Mg1 O1 C30 C31 -19.5(3) . . . . ?
Mg1 O1 C30 C43 166.38(13) . . . . ?
Mg1 N1 C2 C1 156.35(10) . . . . ?
Mg1 N1 C2 C3 -22.65(16) . . . . ?
Mg1 N1 C18 C19 121.70(12) . . . . ?
Mg1 N1 C18 C23 -57.19(16) . . . . ?
Mg1 N2 C4 C3 19.88(16) . . . . ?
Mg1 N2 C4 C5 -159.86(9) . . . . ?
Mg1 N2 C6 C7 82.63(14) . . . . ?
Mg1 N2 C6 C11 -93.10(12) . . . . ?
O1 Mg1 O2 Si1 -152.45(12) . . . . ?
O1 C30 C31 C32 -18.46(19) . . . . ?
O1 C30 C31 C36 163.84(12) . . . . ?
O1 C30 C43 C42 -149.30(11) . . . . ?
O1 C30 C43 C44 91.30(13) . . . . ?
O1 C30 C43 C51 -18.47(17) . . . . ?
O2 Si1 C58 C59 -156.70(11) . . . . ?
O2 Si1 C58 C63 25.80(13) . . . . ?
N1 Mg1 O2 Si1 -30.68(15) . . . . ?
N1 C2 C3 C4 -11.4(2) . . . . ?
N1 C18 C19 C20 175.85(13) . . . . ?
N1 C18 C19 C27 -6.4(2) . . . . ?
N1 C18 C23 C22 -176.40(12) . . . . ?
N1 C18 C23 C24 0.34(19) . . . . ?
N2 Mg1 O2 Si1 90.11(13) . . . . ?
N2 C6 C7 C8 -176.23(12) . . . . ?
N2 C6 C7 C15 2.47(19) . . . . ?
N2 C6 C11 C10 177.53(12) . . . . ?
N2 C6 C11 C12 -2.43(18) . . . . ?
C1 C2 C3 C4 169.54(13) . . . . ?
C2 N1 C18 C19 -67.36(16) . . . . ?
C2 N1 C18 C23 113.75(14) . . . . ?
C2 C3 C4 N2 13.5(2) . . . . ?
C2 C3 C4 C5 -166.80(13) . . . . ?
C4 N2 C6 C7 -89.16(15) . . . . ?
C4 N2 C6 C11 95.11(14) . . . . ?
C6 N2 C4 C3 -167.65(12) . . . . ?
C6 N2 C4 C5 12.62(18) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C6 C7 C15 C16 134.07(15) . . . . ?
C6 C7 C15 C17 -102.17(15) . . . . ?
C6 C11 C12 C13 -92.73(16) . . . . ?
C6 C11 C12 C14 142.29(13) . . . . ?
C7 C6 C11 C10 1.78(19) . . . . ?
C7 C6 C11 C12 -178.18(12) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C7 C15 C16 -47.24(19) . . . . ?
C8 C7 C15 C17 76.51(17) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C6 -1.6(2) . . . . ?
C9 C10 C11 C12 178.34(13) . . . . ?
C10 C11 C12 C13 87.32(17) . . . . ?
C10 C11 C12 C14 -37.67(18) . . . . ?
C11 C6 C7 C8 -0.62(19) . . . . ?
C11 C6 C7 C15 178.08(12) . . . . ?
C15 C7 C8 C9 -179.50(14) . . . . ?
C18 N1 C2 C1 -15.92(18) . . . . ?
C18 N1 C2 C3 165.07(12) . . . . ?
C18 C19 C20 C21 1.7(2) . . . . ?
C18 C19 C27 C28 -110.13(16) . . . . ?
C18 C19 C27 C29 127.58(15) . . . . ?
C18 C23 C24 C25 -85.19(18) . . . . ?
C18 C23 C24 C26 148.98(15) . . . . ?
C19 C18 C23 C22 4.7(2) . . . . ?
C19 C18 C23 C24 -178.55(12) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
C20 C19 C27 C28 67.57(18) . . . . ?
C20 C19 C27 C29 -54.73(19) . . . . ?
C20 C21 C22 C23 -2.9(3) . . . . ?
C21 C22 C23 C18 -0.6(2) . . . . ?
C21 C22 C23 C24 -177.41(14) . . . . ?
C22 C23 C24 C25 91.51(18) . . . . ?
C22 C23 C24 C26 -34.31(19) . . . . ?
C23 C18 C19 C20 -5.3(2) . . . . ?
C23 C18 C19 C27 172.44(13) . . . . ?
C27 C19 C20 C21 -176.05(15) . . . . ?
C30 C31 C32 C33 -174.88(13) . . . . ?
C30 C31 C36 C35 173.98(12) . . . . ?
C30 C31 C36 C37 -5.35(19) . . . . ?
C30 C43 C44 C45 65.92(16) . . . . ?
C30 C43 C44 C49 -116.64(12) . . . . ?
C30 C43 C51 C50 109.33(12) . . . . ?
C30 C43 C51 C52 -74.99(17) . . . . ?
C31 C30 C43 C42 36.25(15) . . . . ?
C31 C30 C43 C44 -83.15(13) . . . . ?
C31 C30 C43 C51 167.08(11) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C31 C36 C37 C38 -163.76(14) . . . . ?
C31 C36 C37 C42 16.9(2) . . . . ?
C32 C31 C36 C35 -3.7(2) . . . . ?
C32 C31 C36 C37 176.99(13) . . . . ?
C32 C33 C34 C35 -2.6(2) . . . . ?
C33 C34 C35 C36 1.7(2) . . . . ?
C34 C35 C36 C31 1.5(2) . . . . ?
C34 C35 C36 C37 -179.20(14) . . . . ?
C35 C36 C37 C38 16.9(2) . . . . ?
C35 C36 C37 C42 -162.38(14) . . . . ?
C36 C31 C32 C33 2.8(2) . . . . ?
C36 C37 C38 C39 -175.78(15) . . . . ?
C36 C37 C42 C41 175.51(13) . . . . ?
C36 C37 C42 C43 0.05(19) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C37 C42 C43 C30 -25.74(17) . . . . ?
C37 C42 C43 C44 90.59(15) . . . . ?
C37 C42 C43 C51 -156.43(12) . . . . ?
C38 C37 C42 C41 -3.8(2) . . . . ?
C38 C37 C42 C43 -179.30(13) . . . . ?
C38 C39 C40 C41 -1.4(3) . . . . ?
C39 C40 C41 C42 1.1(2) . . . . ?
C40 C41 C42 C37 1.6(2) . . . . ?
C40 C41 C42 C43 177.09(14) . . . . ?
C41 C42 C43 C30 158.77(12) . . . . ?
C41 C42 C43 C44 -84.90(15) . . . . ?
C41 C42 C43 C51 28.09(17) . . . . ?
C42 C37 C38 C39 3.5(2) . . . . ?
C42 C43 C44 C45 -55.37(18) . . . . ?
C42 C43 C44 C49 122.07(12) . . . . ?
C42 C43 C51 C50 -120.28(12) . . . . ?
C42 C43 C51 C52 55.39(18) . . . . ?
C43 C30 C31 C32 155.83(12) . . . . ?
C43 C30 C31 C36 -21.86(17) . . . . ?
C43 C44 C45 C46 175.94(13) . . . . ?
C43 C44 C49 C48 -175.99(12) . . . . ?
C43 C44 C49 C50 -0.15(15) . . . . ?
C43 C51 C52 C53 -176.64(13) . . . . ?
C44 C43 C51 C50 -2.36(13) . . . . ?
C44 C43 C51 C52 173.31(13) . . . . ?
C44 C45 C46 C47 -0.4(2) . . . . ?
C44 C49 C50 C51 -1.41(15) . . . . ?
C44 C49 C50 C55 -177.47(14) . . . . ?
C45 C44 C49 C48 1.7(2) . . . . ?
C45 C44 C49 C50 177.52(12) . . . . ?
C45 C46 C47 C48 1.6(2) . . . . ?
C46 C47 C48 C49 -1.1(2) . . . . ?
C47 C48 C49 C44 -0.5(2) . . . . ?
C47 C48 C49 C50 -175.24(14) . . . . ?
C48 C49 C50 C51 173.82(14) . . . . ?
C48 C49 C50 C55 -2.2(3) . . . . ?
C49 C44 C45 C46 -1.3(2) . . . . ?
C49 C50 C51 C43 2.42(15) . . . . ?
C49 C50 C51 C52 -173.62(12) . . . . ?
C49 C50 C55 C54 173.62(14) . . . . ?
C50 C51 C52 C53 -1.4(2) . . . . ?
C51 C43 C44 C45 -175.96(13) . . . . ?
C51 C43 C44 C49 1.47(13) . . . . ?
C51 C50 C55 C54 -2.1(2) . . . . ?
C51 C52 C53 C54 -1.0(2) . . . . ?
C52 C53 C54 C55 1.8(2) . . . . ?
C53 C54 C55 C50 -0.3(2) . . . . ?
C55 C50 C51 C43 178.95(12) . . . . ?
C55 C50 C51 C52 2.9(2) . . . . ?
C56 Si1 O2 Mg1 -1.41(16) . . . . ?
C56 Si1 C58 C59 81.45(14) . . . . ?
C56 Si1 C58 C63 -96.06(14) . . . . ?
C57 Si1 O2 Mg1 119.98(15) . . . . ?
C57 Si1 C58 C59 -34.17(15) . . . . ?
C57 Si1 C58 C63 148.32(14) . . . . ?
C58 Si1 O2 Mg1 -120.79(12) . . . . ?
C58 C59 C60 C61 -0.8(2) . . . . ?
C59 C58 C63 C62 -1.3(2) . . . . ?
C59 C60 C61 C62 -0.7(3) . . . . ?
C60 C61 C62 C63 1.1(3) . . . . ?
C61 C62 C63 C58 -0.1(3) . . . . ?
C63 C58 C59 C60 1.7(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
#===end
# start Validation Reply Form
_vrf_PLAT097_s21msh106-cpd4      
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.62 eA-3 
RESPONSE: This peak is a spurious artifact, being located at chemically
insignificant distances from S1 and C55 (1.13, 0.83 \%A, respectively).
;
####################################################################### 
# 
# 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_s20msh55-cpd3
_database_code_depnum_ccdc_archive 'CCDC 2167202'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H62 Mg N2 O Si'
_chemical_formula_sum            'C50 H62 Mg N2 O Si'
_chemical_formula_weight         759.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8330(3)
_cell_length_b                   10.8375(4)
_cell_length_c                   21.3220(8)
_cell_angle_alpha                95.428(3)
_cell_angle_beta                 92.237(3)
_cell_angle_gamma                100.071(3)
_cell_volume                     2223.56(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.9620
_cell_measurement_theta_min      4.1560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65348
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.238
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7110
_reflns_number_total             8885
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.3992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.85587(4) 0.23250(4) 0.75903(2) 0.02408(10) Uani 1 1 d . . . . .
Mg1 Mg 0.65815(5) 0.36013(5) 0.73248(2) 0.01931(11) Uani 1 1 d . . . . .
O1 O 0.50566(12) 0.34018(12) 0.79517(6) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.54539(14) 0.30825(12) 0.64760(6) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.67651(14) 0.54868(12) 0.72100(6) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.3564(2) 0.33525(18) 0.57274(9) 0.0333(4) Uani 1 1 d . . . . .
H1A H 0.3754 0.2584 0.5516 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.3608 0.3978 0.5435 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.2657 0.3203 0.5887 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.46285(16) 0.38152(16) 0.62705(8) 0.0238(3) Uani 1 1 d . . . . .
C3 C 0.46751(17) 0.50787(16) 0.65264(8) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.3916 0.5434 0.6416 0.031 Uiso 1 1 calc R . . . .
C4 C 0.57087(17) 0.58692(15) 0.69241(8) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.5552(2) 0.72432(16) 0.70303(9) 0.0327(4) Uani 1 1 d . . . . .
H5A H 0.5413 0.7455 0.7468 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.4770 0.7373 0.6777 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.6373 0.7769 0.6913 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.78985(16) 0.64192(14) 0.74861(8) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.89997(18) 0.68388(16) 0.71094(9) 0.0290(3) Uani 1 1 d . . . . .
C8 C 1.01008(19) 0.77489(17) 0.73756(10) 0.0330(4) Uani 1 1 d . . . . .
H8 H 1.0820 0.8042 0.7127 0.040 Uiso 1 1 calc R . . . .
C9 C 1.01448(18) 0.82235(17) 0.80014(10) 0.0328(4) Uani 1 1 d . . . . .
H9 H 1.0885 0.8834 0.8171 0.039 Uiso 1 1 calc R . . . .
C10 C 0.90813(18) 0.77850(16) 0.83741(9) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.9123 0.8098 0.8797 0.036 Uiso 1 1 calc R . . . .
C11 C 0.79454(17) 0.68822(15) 0.81284(8) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.67978(18) 0.64267(16) 0.85505(8) 0.0268(3) Uani 1 1 d . . . . .
H12 H 0.6016 0.5957 0.8278 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6286(2) 0.7507(2) 0.89282(12) 0.0476(5) Uani 1 1 d . . . . .
H13A H 0.7002 0.7933 0.9232 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.5483 0.7177 0.9143 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.6053 0.8089 0.8647 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.7252(2) 0.5516(2) 0.89899(9) 0.0386(4) Uani 1 1 d . . . . .
H14A H 0.7538 0.4829 0.8743 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.6493 0.5196 0.9233 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.8011 0.5953 0.9268 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.8982(2) 0.6344(2) 0.64166(10) 0.0402(4) Uani 1 1 d . . . . .
H15 H 0.8282 0.5574 0.6345 0.048 Uiso 1 1 calc R . . . .
C16 C 1.0370(3) 0.6004(3) 0.62380(12) 0.0559(6) Uani 1 1 d . . . . .
H16A H 1.1065 0.6753 0.6279 0.084 Uiso 1 1 calc GR . . . .
H16B H 1.0292 0.5625 0.5810 0.084 Uiso 1 1 calc GR . . . .
H16C H 1.0624 0.5420 0.6513 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.8574(3) 0.7290(3) 0.59867(11) 0.0565(6) Uani 1 1 d . . . . .
H17A H 0.7658 0.7430 0.6071 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.8593 0.6961 0.5554 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.9215 0.8072 0.6066 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.54696(17) 0.18480(15) 0.61628(7) 0.0226(3) Uani 1 1 d . . . . .
C19 C 0.65994(17) 0.16840(17) 0.57931(8) 0.0262(3) Uani 1 1 d . . . . .
C20 C 0.66833(19) 0.04638(18) 0.55409(8) 0.0312(4) Uani 1 1 d . . . . .
H20 H 0.7417 0.0339 0.5295 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5703(2) -0.05597(17) 0.56479(8) 0.0329(4) Uani 1 1 d . . . . .
H21 H 0.5784 -0.1365 0.5479 0.039 Uiso 1 1 calc R . . . .
C22 C 0.46041(19) -0.03848(16) 0.60065(8) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.3942 -0.1078 0.6073 0.035 Uiso 1 1 calc R . . . .
C23 C 0.44635(17) 0.08120(16) 0.62723(8) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.32567(19) 0.09256(16) 0.66819(9) 0.0306(4) Uani 1 1 d . . . . .
H24 H 0.3272 0.1823 0.6805 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1862(2) 0.0374(2) 0.63252(11) 0.0417(4) Uani 1 1 d . . . . .
H25A H 0.1772 0.0799 0.5955 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.1123 0.0488 0.6594 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.1820 -0.0508 0.6205 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.3408(2) 0.0284(2) 0.72835(10) 0.0414(4) Uani 1 1 d . . . . .
H26A H 0.3378 -0.0600 0.7175 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.2666 0.0404 0.7549 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.4276 0.0648 0.7505 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.76879(19) 0.28031(18) 0.56795(8) 0.0320(4) Uani 1 1 d . . . . .
H27 H 0.7880 0.3346 0.6079 0.038 Uiso 1 1 calc R . . . .
C28 C 0.9059(2) 0.2443(2) 0.54817(10) 0.0438(5) Uani 1 1 d . . . . .
H28A H 0.9349 0.1895 0.5768 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.9750 0.3191 0.5491 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.8937 0.2018 0.5062 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.7160(2) 0.3588(2) 0.51901(10) 0.0417(4) Uani 1 1 d . . . . .
H29A H 0.6915 0.3070 0.4797 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.7873 0.4285 0.5128 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.6361 0.3897 0.5339 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.42729(16) 0.33438(16) 0.83898(8) 0.0245(3) Uani 1 1 d . . . . .
C31 C 0.35441(17) 0.43996(16) 0.85622(8) 0.0259(3) Uani 1 1 d . . . . .
C32 C 0.32113(18) 0.51389(18) 0.80950(9) 0.0312(4) Uani 1 1 d . . . . .
H32 H 0.3423 0.4950 0.7680 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2565(2) 0.61529(19) 0.82540(11) 0.0393(4) Uani 1 1 d . . . . .
H33 H 0.2323 0.6634 0.7943 0.047 Uiso 1 1 calc R . . . .
C34 C 0.2278(2) 0.64518(19) 0.88762(11) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.1845 0.7135 0.8980 0.048 Uiso 1 1 calc R . . . .
C35 C 0.2631(2) 0.57422(18) 0.93452(10) 0.0360(4) Uani 1 1 d . . . . .
H35 H 0.2458 0.5963 0.9763 0.043 Uiso 1 1 calc R . . . .
C36 C 0.32431(18) 0.46987(17) 0.91889(9) 0.0295(3) Uani 1 1 d . . . . .
H36 H 0.3452 0.4202 0.9499 0.035 Uiso 1 1 calc R . . . .
C37 C 0.40757(17) 0.22248(16) 0.87456(8) 0.0249(3) Uani 1 1 d . . . . .
C38 C 0.27794(18) 0.17249(17) 0.89392(8) 0.0277(3) Uani 1 1 d . . . . .
H38 H 0.2037 0.2136 0.8879 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2597(2) 0.06077(18) 0.92228(9) 0.0323(4) Uani 1 1 d . . . . .
H39 H 0.1724 0.0258 0.9342 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3712(2) 0.00160(18) 0.93284(9) 0.0362(4) Uani 1 1 d . . . . .
H40 H 0.3590 -0.0728 0.9521 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5011(2) 0.05326(19) 0.91476(10) 0.0357(4) Uani 1 1 d . . . . .
H41 H 0.5762 0.0144 0.9229 0.043 Uiso 1 1 calc R . . . .
C42 C 0.51986(19) 0.16213(17) 0.88472(9) 0.0301(4) Uani 1 1 d . . . . .
H42 H 0.6065 0.1949 0.8714 0.036 Uiso 1 1 calc R . . . .
C43 C 1.0326(2) 0.2974(2) 0.73102(10) 0.0406(4) Uani 1 1 d . . . . .
H43A H 1.0269 0.2965 0.6859 0.061 Uiso 1 1 calc GR . . . .
H43B H 1.0977 0.2463 0.7431 0.061 Uiso 1 1 calc GR . . . .
H43C H 1.0625 0.3823 0.7499 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.8123(2) 0.06230(18) 0.72282(9) 0.0371(4) Uani 1 1 d . . . . .
H44A H 0.7248 0.0234 0.7367 0.056 Uiso 1 1 calc GR . . . .
H44B H 0.8829 0.0176 0.7358 0.056 Uiso 1 1 calc GR . . . .
H44C H 0.8072 0.0599 0.6776 0.056 Uiso 1 1 calc GR . . . .
C45 C 0.89586(16) 0.21907(16) 0.84650(8) 0.0245(3) Uani 1 1 d . . . . .
C46 C 0.95674(17) 0.32504(17) 0.88748(8) 0.0279(3) Uani 1 1 d . . . . .
H46 H 0.9799 0.4024 0.8715 0.033 Uiso 1 1 calc R . . . .
C47 C 0.98329(19) 0.31728(19) 0.95146(9) 0.0335(4) Uani 1 1 d . . . . .
H47 H 1.0233 0.3891 0.9776 0.040 Uiso 1 1 calc R . . . .
C48 C 0.95047(19) 0.2030(2) 0.97644(9) 0.0352(4) Uani 1 1 d . . . . .
H48 H 0.9680 0.1979 1.0192 0.042 Uiso 1 1 calc R . . . .
C49 C 0.8911(2) 0.09646(19) 0.93696(9) 0.0341(4) Uani 1 1 d . . . . .
H49 H 0.8689 0.0192 0.9532 0.041 Uiso 1 1 calc R . . . .
C50 C 0.86481(18) 0.10510(17) 0.87298(9) 0.0298(3) Uani 1 1 d . . . . .
H50 H 0.8254 0.0327 0.8471 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Mg1 2.6488(6) . ?
Si1 C43 1.899(2) . ?
Si1 C44 1.9001(19) . ?
Si1 C45 1.9152(17) . ?
Mg1 O1 2.0443(13) . ?
Mg1 N1 2.0626(14) . ?
Mg1 N2 2.0585(14) . ?
O1 C30 1.233(2) . ?
N1 C2 1.321(2) . ?
N1 C18 1.441(2) . ?
N2 C4 1.331(2) . ?
N2 C6 1.433(2) . ?
C1 C2 1.517(2) . ?
C2 C3 1.418(2) . ?
C3 C4 1.406(2) . ?
C4 C5 1.520(2) . ?
C6 C7 1.410(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.393(3) . ?
C7 C15 1.522(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.398(2) . ?
C11 C12 1.515(2) . ?
C12 C13 1.527(2) . ?
C12 C14 1.532(2) . ?
C15 C16 1.527(3) . ?
C15 C17 1.532(3) . ?
C18 C19 1.413(2) . ?
C18 C23 1.405(2) . ?
C19 C20 1.397(2) . ?
C19 C27 1.516(3) . ?
C20 C21 1.379(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.397(2) . ?
C23 C24 1.516(2) . ?
C24 C25 1.537(3) . ?
C24 C26 1.530(3) . ?
C27 C28 1.531(2) . ?
C27 C29 1.537(3) . ?
C30 C31 1.478(2) . ?
C30 C37 1.479(2) . ?
C31 C32 1.399(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.387(3) . ?
C34 C35 1.387(3) . ?
C35 C36 1.391(2) . ?
C37 C38 1.389(2) . ?
C37 C42 1.398(2) . ?
C38 C39 1.391(3) . ?
C39 C40 1.385(3) . ?
C40 C41 1.387(3) . ?
C41 C42 1.383(3) . ?
C45 C46 1.404(2) . ?
C45 C50 1.397(3) . ?
C46 C47 1.392(3) . ?
C47 C48 1.385(3) . ?
C48 C49 1.388(3) . ?
C49 C50 1.394(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
C43 Si1 Mg1 115.18(7) . . ?
C43 Si1 C44 105.74(10) . . ?
C43 Si1 C45 102.50(8) . . ?
C44 Si1 Mg1 111.82(6) . . ?
C44 Si1 C45 103.77(8) . . ?
C45 Si1 Mg1 116.55(5) . . ?
O1 Mg1 Si1 112.02(4) . . ?
O1 Mg1 N1 101.47(6) . . ?
O1 Mg1 N2 100.74(5) . . ?
N1 Mg1 Si1 117.52(4) . . ?
N2 Mg1 Si1 128.47(5) . . ?
N2 Mg1 N1 92.06(6) . . ?
C30 O1 Mg1 171.59(12) . . ?
C2 N1 Mg1 119.87(11) . . ?
C2 N1 C18 121.72(14) . . ?
C18 N1 Mg1 117.97(10) . . ?
C4 N2 Mg1 118.05(11) . . ?
C4 N2 C6 118.50(13) . . ?
C6 N2 Mg1 123.04(10) . . ?
N1 C2 C1 121.43(15) . . ?
N1 C2 C3 123.48(15) . . ?
C3 C2 C1 115.09(14) . . ?
C4 C3 C2 129.02(14) . . ?
N2 C4 C3 124.54(15) . . ?
N2 C4 C5 119.72(15) . . ?
C3 C4 C5 115.72(14) . . ?
C7 C6 N2 118.86(15) . . ?
C11 C6 N2 120.98(15) . . ?
C11 C6 C7 120.13(16) . . ?
C6 C7 C15 121.20(16) . . ?
C8 C7 C6 119.01(17) . . ?
C8 C7 C15 119.77(17) . . ?
C9 C8 C7 121.25(18) . . ?
C8 C9 C10 119.59(17) . . ?
C9 C10 C11 121.42(17) . . ?
C6 C11 C12 121.50(15) . . ?
C10 C11 C6 118.55(16) . . ?
C10 C11 C12 119.95(16) . . ?
C11 C12 C13 112.72(16) . . ?
C11 C12 C14 110.76(14) . . ?
C13 C12 C14 110.73(17) . . ?
C7 C15 C16 112.03(19) . . ?
C7 C15 C17 111.36(18) . . ?
C16 C15 C17 109.98(19) . . ?
C19 C18 N1 118.14(15) . . ?
C23 C18 N1 120.76(14) . . ?
C23 C18 C19 120.80(15) . . ?
C18 C19 C27 120.64(15) . . ?
C20 C19 C18 118.04(17) . . ?
C20 C19 C27 121.32(16) . . ?
C21 C20 C19 121.58(17) . . ?
C22 C21 C20 119.74(16) . . ?
C21 C22 C23 121.39(17) . . ?
C18 C23 C24 123.10(15) . . ?
C22 C23 C18 118.45(16) . . ?
C22 C23 C24 118.42(16) . . ?
C23 C24 C25 111.79(15) . . ?
C23 C24 C26 110.37(15) . . ?
C26 C24 C25 110.43(17) . . ?
C19 C27 C28 113.59(17) . . ?
C19 C27 C29 111.59(16) . . ?
C28 C27 C29 109.51(17) . . ?
O1 C30 C31 119.88(16) . . ?
O1 C30 C37 119.94(15) . . ?
C31 C30 C37 120.17(14) . . ?
C32 C31 C30 119.15(16) . . ?
C32 C31 C36 119.99(16) . . ?
C36 C31 C30 120.79(15) . . ?
C33 C32 C31 119.70(18) . . ?
C32 C33 C34 120.11(18) . . ?
C35 C34 C33 120.67(17) . . ?
C34 C35 C36 119.79(18) . . ?
C35 C36 C31 119.69(17) . . ?
C38 C37 C30 120.92(15) . . ?
C38 C37 C42 120.13(16) . . ?
C42 C37 C30 118.80(16) . . ?
C37 C38 C39 119.75(16) . . ?
C40 C39 C38 120.08(18) . . ?
C39 C40 C41 120.01(17) . . ?
C42 C41 C40 120.50(17) . . ?
C41 C42 C37 119.47(18) . . ?
C46 C45 Si1 121.06(13) . . ?
C50 C45 Si1 122.29(13) . . ?
C50 C45 C46 116.65(16) . . ?
C47 C46 C45 121.68(17) . . ?
C48 C47 C46 120.34(18) . . ?
C47 C48 C49 119.27(17) . . ?
C48 C49 C50 120.02(18) . . ?
C49 C50 C45 122.04(17) . . ?


#===end
_olex2_submission_special_instructions 'No special instructions were received'
