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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_s20msh54-cpd7
_database_code_depnum_ccdc_archive 'CCDC 2119900'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_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         'C42 H61 Mg N3 O Si'
_chemical_formula_sum            'C42 H61 Mg N3 O Si'
_chemical_formula_weight         676.33
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.62350(10)
_cell_length_b                   17.53140(10)
_cell_length_c                   20.19610(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4115.49(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32008
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9580
_cell_measurement_theta_min      4.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.172
_diffrn_reflns_theta_min         3.338
_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 0.997
_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         0.794
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8015
_reflns_number_total             8219
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.350
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 3513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_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     448
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.020
_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)+(0.0566P)²+0.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0853
_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), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35)
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), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.48152(4) 0.73819(3) 0.78817(3) 0.02960(12) Uani 1 1 d . . . . .
Mg1 Mg 0.55218(5) 0.57411(3) 0.72223(3) 0.02160(12) Uani 1 1 d . . . . .
O1 O 0.53369(13) 0.67594(8) 0.74058(7) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.70965(12) 0.52832(8) 0.70017(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.48073(12) 0.53437(8) 0.63693(7) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.43121(15) 0.51889(9) 0.86627(8) 0.0317(3) Uani 1 1 d . . . . .
C1 C 0.84623(17) 0.44596(12) 0.64009(10) 0.0325(4) Uani 1 1 d . . . . .
H1A H 0.9038 0.4833 0.6506 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.8542 0.4308 0.5947 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.8557 0.4023 0.6682 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.72782(15) 0.47991(10) 0.65082(9) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.64365(16) 0.45803(10) 0.60467(9) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.6649 0.4188 0.5762 0.030 Uiso 1 1 calc R . . . .
C4 C 0.53188(15) 0.48687(9) 0.59534(8) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.47130(19) 0.46082(12) 0.53305(10) 0.0358(4) Uani 1 1 d . . . . .
H5A H 0.4270 0.4159 0.5424 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.5273 0.4495 0.4995 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.4212 0.5005 0.5176 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.80414(15) 0.55524(11) 0.73939(9) 0.0264(4) Uani 1 1 d . . . . .
C7 C 0.84490(16) 0.51288(13) 0.79349(10) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.93126(19) 0.54438(15) 0.83298(11) 0.0420(5) Uani 1 1 d . . . . .
H8 H 0.9584 0.5172 0.8693 0.050 Uiso 1 1 calc R . . . .
C9 C 0.9772(2) 0.61533(15) 0.81908(13) 0.0485(6) Uani 1 1 d . . . . .
H9 H 1.0357 0.6351 0.8454 0.058 Uiso 1 1 calc R . . . .
C10 C 0.93606(18) 0.65671(14) 0.76619(13) 0.0417(5) Uani 1 1 d . . . . .
H10 H 0.9674 0.7044 0.7573 0.050 Uiso 1 1 calc R . . . .
C11 C 0.84858(15) 0.62869(11) 0.72566(10) 0.0302(4) Uani 1 1 d . . . . .
C12 C 0.79655(19) 0.43460(15) 0.81118(12) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.7384 0.4212 0.7780 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7377(2) 0.4369(2) 0.87888(15) 0.0662(9) Uani 1 1 d . . . . .
H13A H 0.7933 0.4495 0.9123 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.7047 0.3879 0.8884 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.6781 0.4749 0.8785 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.8899(2) 0.37255(15) 0.81020(14) 0.0513(6) Uani 1 1 d . . . . .
H14A H 0.9241 0.3703 0.7670 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.8560 0.3241 0.8207 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.9480 0.3845 0.8424 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.79930(17) 0.67592(11) 0.66899(11) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.7157 0.6685 0.6699 0.040 Uiso 1 1 calc R . . . .
C16 C 0.8203(2) 0.76125(13) 0.67667(15) 0.0518(6) Uani 1 1 d . . . . .
H16A H 0.7960 0.7773 0.7199 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.7774 0.7884 0.6436 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.9009 0.7718 0.6713 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.8405(2) 0.64920(14) 0.60075(12) 0.0420(5) Uani 1 1 d . . . . .
H17A H 0.9224 0.6554 0.5977 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.8038 0.6791 0.5670 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.8212 0.5964 0.5948 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.37677(14) 0.57318(10) 0.61918(8) 0.0216(3) Uani 1 1 d . . . . .
C19 C 0.27048(15) 0.54873(11) 0.64495(9) 0.0261(4) Uani 1 1 d . . . . .
C20 C 0.17323(16) 0.59334(12) 0.63325(11) 0.0328(4) Uani 1 1 d . . . . .
H20 H 0.1024 0.5777 0.6498 0.039 Uiso 1 1 calc R . . . .
C21 C 0.18045(17) 0.66065(12) 0.59734(11) 0.0351(4) Uani 1 1 d . . . . .
H21 H 0.1148 0.6898 0.5900 0.042 Uiso 1 1 calc R . . . .
C22 C 0.28509(17) 0.68421(11) 0.57251(10) 0.0306(4) Uani 1 1 d . . . . .
H22 H 0.2892 0.7293 0.5484 0.037 Uiso 1 1 calc R . . . .
C23 C 0.38487(15) 0.64173(10) 0.58288(9) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.26063(16) 0.47551(11) 0.68527(10) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.3384 0.4609 0.6990 0.036 Uiso 1 1 calc R . . . .
C25 C 0.1893(2) 0.48608(15) 0.74739(12) 0.0448(5) Uani 1 1 d . . . . .
H25A H 0.2167 0.5297 0.7714 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.1958 0.4415 0.7747 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.1102 0.4937 0.7355 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.2115(3) 0.41005(13) 0.64427(13) 0.0509(6) Uani 1 1 d . . . . .
H26A H 0.1354 0.4231 0.6296 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.2082 0.3647 0.6709 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.2599 0.4012 0.6065 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.49881(16) 0.66977(11) 0.55537(10) 0.0297(4) Uani 1 1 d . . . . .
H27 H 0.5596 0.6372 0.5735 0.036 Uiso 1 1 calc R . . . .
C28 C 0.5028(3) 0.66279(15) 0.48016(12) 0.0512(6) Uani 1 1 d . . . . .
H28A H 0.4888 0.6108 0.4676 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.5773 0.6782 0.4645 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.4450 0.6950 0.4610 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.5252(2) 0.75134(13) 0.57532(12) 0.0457(5) Uani 1 1 d . . . . .
H29A H 0.4677 0.7847 0.5573 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.5995 0.7656 0.5586 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.5251 0.7553 0.6227 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.55106(19) 0.72972(11) 0.87308(10) 0.0335(4) Uani 1 1 d . . . . .
C31 C 0.6581(2) 0.69366(16) 0.88036(13) 0.0477(5) Uani 1 1 d . . . . .
H31 H 0.6941 0.6733 0.8432 0.057 Uiso 1 1 calc R . . . .
C32 C 0.7114(3) 0.6876(2) 0.94137(15) 0.0627(8) Uani 1 1 d . . . . .
H32 H 0.7823 0.6633 0.9448 0.075 Uiso 1 1 calc R . . . .
C33 C 0.6595(3) 0.71739(16) 0.99750(14) 0.0581(7) Uani 1 1 d . . . . .
H33 H 0.6957 0.7142 1.0385 0.070 Uiso 1 1 calc R . . . .
C34 C 0.5542(3) 0.75160(15) 0.99171(12) 0.0557(7) Uani 1 1 d . . . . .
H34 H 0.5177 0.7705 1.0292 0.067 Uiso 1 1 calc R . . . .
C35 C 0.5011(2) 0.75838(13) 0.93013(12) 0.0448(5) Uani 1 1 d . . . . .
H35 H 0.4302 0.7828 0.9273 0.054 Uiso 1 1 calc R . . . .
C36 C 0.32206(19) 0.72874(14) 0.79806(13) 0.0441(5) Uani 1 1 d . . . . .
H36A H 0.2858 0.7321 0.7554 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.2941 0.7689 0.8260 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.3045 0.6803 0.8178 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.5086(2) 0.83701(11) 0.75664(11) 0.0408(5) Uani 1 1 d . . . . .
H37A H 0.5894 0.8436 0.7486 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.4834 0.8735 0.7890 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.4669 0.8446 0.7161 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.47352(17) 0.52671(11) 0.81555(9) 0.0294(4) Uani 1 1 d . . . . .
C39 C 0.37936(19) 0.51191(13) 0.93209(10) 0.0370(4) Uani 1 1 d . . . . .
C40 C 0.4778(3) 0.5037(3) 0.98077(13) 0.0753(11) Uani 1 1 d . . . . .
H40A H 0.5201 0.4581 0.9710 0.113 Uiso 1 1 calc GR . . . .
H40B H 0.4477 0.5009 1.0250 0.113 Uiso 1 1 calc GR . . . .
H40C H 0.5279 0.5471 0.9771 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.3095(3) 0.58404(15) 0.94378(15) 0.0622(8) Uani 1 1 d . . . . .
H41A H 0.3592 0.6277 0.9412 0.093 Uiso 1 1 calc GR . . . .
H41B H 0.2747 0.5819 0.9868 0.093 Uiso 1 1 calc GR . . . .
H41C H 0.2506 0.5880 0.9107 0.093 Uiso 1 1 calc GR . . . .
C42 C 0.3013(2) 0.44261(14) 0.93149(13) 0.0481(6) Uani 1 1 d . . . . .
H42A H 0.2382 0.4514 0.9017 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.2721 0.4338 0.9753 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.3440 0.3988 0.9171 0.072 Uiso 1 1 calc GR . . . .


_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 O1 1.5756(14) . ?
Si1 C30 1.902(2) . ?
Si1 C36 1.871(2) . ?
Si1 C37 1.873(2) . ?
Mg1 O1 1.8360(14) . ?
Mg1 N1 2.0477(15) . ?
Mg1 N2 2.0354(16) . ?
Mg1 C38 2.2534(19) . ?
N1 C2 1.326(2) . ?
N1 C6 1.434(2) . ?
N2 C4 1.324(2) . ?
N2 C18 1.432(2) . ?
N3 C38 1.145(3) . ?
N3 C39 1.465(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(2) . ?
C2 C3 1.405(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(2) . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.403(3) . ?
C6 C11 1.415(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.525(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(3) . ?
C11 C15 1.524(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.530(4) . ?
C12 C14 1.537(3) . ?
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 1.524(3) . ?
C15 C17 1.532(3) . ?
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 1.408(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.395(3) . ?
C19 C24 1.524(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(3) . ?
C23 C27 1.518(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.515(3) . ?
C24 C26 1.526(3) . ?
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 1.524(3) . ?
C27 C29 1.517(3) . ?
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 1.403(3) . ?
C30 C35 1.385(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(4) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.515(4) . ?
C39 C41 1.521(4) . ?
C39 C42 1.517(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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 Si1 C30 109.42(9) . . ?
O1 Si1 C36 112.64(10) . . ?
O1 Si1 C37 111.63(9) . . ?
C36 Si1 C30 108.54(11) . . ?
C36 Si1 C37 106.55(11) . . ?
C37 Si1 C30 107.91(9) . . ?
O1 Mg1 N1 121.99(7) . . ?
O1 Mg1 N2 117.12(7) . . ?
O1 Mg1 C38 98.18(7) . . ?
N1 Mg1 C38 113.59(7) . . ?
N2 Mg1 N1 92.66(6) . . ?
N2 Mg1 C38 114.59(7) . . ?
Si1 O1 Mg1 147.32(10) . . ?
C2 N1 Mg1 123.83(12) . . ?
C2 N1 C6 120.26(14) . . ?
C6 N1 Mg1 115.81(11) . . ?
C4 N2 Mg1 124.69(12) . . ?
C4 N2 C18 121.26(14) . . ?
C18 N2 Mg1 113.17(11) . . ?
C38 N3 C39 177.6(2) . . ?
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 120.24(16) . . ?
N1 C2 C3 124.23(16) . . ?
C3 C2 C1 115.50(16) . . ?
C2 C3 H3 115.3 . . ?
C2 C3 C4 129.35(16) . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C3 123.77(16) . . ?
N2 C4 C5 120.57(16) . . ?
C3 C4 C5 115.65(16) . . ?
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 N1 120.96(17) . . ?
C7 C6 C11 120.73(18) . . ?
C11 C6 N1 118.09(16) . . ?
C6 C7 C12 122.28(18) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C12 119.15(19) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 120.28(17) . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C15 121.56(19) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 110.5(2) . . ?
C7 C12 C14 111.94(19) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 110.3(2) . . ?
C14 C12 H12 108.0 . . ?
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 . . ?
C11 C15 H15 106.7 . . ?
C11 C15 C17 113.07(17) . . ?
C16 C15 C11 113.35(19) . . ?
C16 C15 H15 106.7 . . ?
C16 C15 C17 109.96(19) . . ?
C17 C15 H15 106.7 . . ?
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 N2 120.21(15) . . ?
C19 C18 C23 120.67(16) . . ?
C23 C18 N2 118.58(15) . . ?
C18 C19 C24 121.33(16) . . ?
C20 C19 C18 118.55(17) . . ?
C20 C19 C24 120.12(17) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.09(18) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.88(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.28(18) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 121.62(16) . . ?
C22 C23 C18 118.53(17) . . ?
C22 C23 C27 119.85(16) . . ?
C19 C24 H24 107.6 . . ?
C19 C24 C26 111.81(16) . . ?
C25 C24 C19 112.36(17) . . ?
C25 C24 H24 107.6 . . ?
C25 C24 C26 109.66(18) . . ?
C26 C24 H24 107.6 . . ?
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 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 111.44(17) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 C23 112.61(17) . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 109.52(17) . . ?
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 . . ?
C31 C30 Si1 120.43(17) . . ?
C35 C30 Si1 122.94(17) . . ?
C35 C30 C31 116.6(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 121.7(2) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 Mg1 165.25(16) . . ?
N3 C39 C40 106.62(18) . . ?
N3 C39 C41 106.92(18) . . ?
N3 C39 C42 107.81(18) . . ?
C40 C39 C41 112.4(3) . . ?
C40 C39 C42 112.4(2) . . ?
C42 C39 C41 110.4(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

####################################################################### 
# 
# 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_e21msh17-cpd-12
_database_code_depnum_ccdc_archive 'CCDC 2125517'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_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         'C70 H103 Mg N7 O2'
_chemical_formula_sum            'C70 H103 Mg N7 O2'
_chemical_formula_weight         1098.90
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.9146(4)
_cell_length_b                   17.6992(5)
_cell_length_c                   23.9884(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6756.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17069
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.8930
_cell_measurement_theta_min      3.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.262
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            96921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.606
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                10767
_reflns_number_total             15727
_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         0.207
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 4230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.31(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         15727
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0549
_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)+(0.0569P)²+1.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          
;
Disorder prevailed in 3 regions. 
In particular, the methyl groups containing C14, C15, 
C46 and C47 were each split over 2 sites in a 70:30 
ratio. Additionally, the entire ligand based on C30 
was treated for 50:50 disorder. Distance and ADP 
restraints were employed for fractional-occupancy 
atoms, to assist convergence. The hydrogens 
attached to N3 and N7 were included at 
calculated positions, but their associated 
Uiso values were allowed to freely refine. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mg1-C30A \\sim Mg1-C30
 with sigma of 0.02
 N4-C30A \\sim N4A-C30
 with sigma of 0.005
 N4-C31 \\sim N4A-C31A
 with sigma of 0.005
 C32-C31 \\sim C33A-C31A
 with sigma of 0.02
 Mg1-N4 \\sim Mg1-N4A
 with sigma of 0.04
 C30A-C31 \\sim C30-C31A
 with sigma of 0.04
 C45-C46 \\sim C45-C46A
 with sigma of 0.02
 C45-C47 \\sim C45-C47A
 with sigma of 0.02
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C12-C14 \\sim C12-C14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N4 \\sim N4A \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C30A \\sim C31A
\\sim C32A \\sim C33A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01
4. Others
 Fixed Sof: N4(0.5) N4A(0.5) H12(0.7) H12A(0.3) H45(0.7) H45A(0.3) C13(0.7)
 H13A(0.7) H13B(0.7) H13C(0.7) C14(0.7) H14A(0.7) H14B(0.7) H14C(0.7) C30(0.5)
 C31(0.5) H31(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) C46(0.7) H46A(0.7) H46B(0.7) H46C(0.7) C47(0.7) H47A(0.7)
 H47B(0.7) H47C(0.7) C13A(0.3) H13D(0.3) H13E(0.3) H13F(0.3) C14A(0.3)
 H14D(0.3) H14E(0.3) H14F(0.3) C30A(0.5) C31A(0.5) H31A(0.5) C32A(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 C46A(0.3) H46D(0.3) H46E(0.3) H46F(0.3) C47A(0.3) H47D(0.3) H47E(0.3) H47F(0.3)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12(H12A), C15(H15), C24(H24), C27(H27), C45(H45), C45(H45A),
 C48(H48), C57(H57), C60(H60), C64(H64), C68(H68), C31(H31), C31A(H31A)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N7(H7), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22),
 C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C32A(H32D,H32E,H32F), C33A(H33D,
 H33E,H33F), C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F)
;
_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
Mg1 Mg 0.50620(7) 0.32031(5) 0.50013(7) 0.0268(2) Uani 1 1 d D . . . .
O1 O 0.57316(13) 0.35553(13) 0.56312(11) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.44212(13) 0.35713(13) 0.43631(11) 0.0354(6) Uani 1 1 d . . . . .
N1 N 0.62379(16) 0.31766(15) 0.45755(13) 0.0295(6) Uani 1 1 d . . . . .
N2 N 0.77948(16) 0.22463(16) 0.61541(13) 0.0336(7) Uani 1 1 d . . . . .
N3 N 0.66045(18) 0.32817(17) 0.63341(14) 0.0378(8) Uani 1 1 d . . . . .
H3 H 0.7050 0.3056 0.6450 0.033(10) Uiso 1 1 calc R . . . .
N5 N 0.38944(17) 0.32666(15) 0.54327(12) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.22583(17) 0.23757(17) 0.38815(13) 0.0353(7) Uani 1 1 d . . . . .
N7 N 0.35054(18) 0.33449(16) 0.36726(13) 0.0354(7) Uani 1 1 d . . . . .
H7 H 0.3031 0.3159 0.3569 0.053(12) Uiso 1 1 calc R . . . .
N4 N 0.5067(9) 0.1278(5) 0.5127(5) 0.039(3) Uani 0.5 1 d D U P A 1
N4A N 0.4969(8) 0.1257(4) 0.4923(5) 0.039(3) Uani 0.5 1 d D U P B 2
C1 C 0.7747(2) 0.2936(3) 0.45289(18) 0.0469(10) Uani 1 1 d . . . . .
H1A H 0.7721 0.2568 0.4235 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.8191 0.2806 0.4782 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.7853 0.3426 0.4372 0.070 Uiso 1 1 calc GR . . . .
C2 C 0.69119(19) 0.29469(18) 0.48423(16) 0.0304(8) Uani 1 1 d . . . . .
C3 C 0.69257(19) 0.27765(17) 0.54288(15) 0.0267(7) Uani 1 1 d . . . . .
C4 C 0.75226(19) 0.22314(18) 0.56411(16) 0.0307(8) Uani 1 1 d . . . . .
C5 C 0.7769(2) 0.1575(2) 0.52644(17) 0.0408(9) Uani 1 1 d . . . . .
H5A H 0.8365 0.1586 0.5202 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.7481 0.1620 0.4914 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.7618 0.1107 0.5440 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.8289(2) 0.1649(2) 0.63716(17) 0.0368(9) Uani 1 1 d . . . . .
C7 C 0.7895(3) 0.1007(2) 0.66024(18) 0.0461(10) Uani 1 1 d . . . . .
C8 C 0.8400(3) 0.0458(2) 0.6851(2) 0.0531(11) Uani 1 1 d . . . . .
H8 H 0.8149 0.0034 0.7008 0.064 Uiso 1 1 calc R . . . .
C9 C 0.9253(3) 0.0528(3) 0.6871(2) 0.0591(12) Uani 1 1 d . . . . .
H9 H 0.9577 0.0150 0.7034 0.071 Uiso 1 1 calc R . . . .
C10 C 0.9635(3) 0.1158(3) 0.6649(2) 0.0540(11) Uani 1 1 d . . . . .
H10 H 1.0216 0.1205 0.6667 0.065 Uiso 1 1 calc R . . . .
C11 C 0.9160(2) 0.1726(2) 0.63981(17) 0.0416(9) Uani 1 1 d . . . . .
C12 C 0.9579(2) 0.2431(3) 0.6180(2) 0.0555(11) Uani 1 1 d D . . . .
H12 H 0.9291 0.2592 0.5839 0.067 Uiso 0.7 1 calc R . P C 1
H12A H 0.9134 0.2793 0.6089 0.067 Uiso 0.3 1 calc R . P D 2
C15 C 0.6949(3) 0.0923(2) 0.6608(2) 0.0547(12) Uani 1 1 d . . . . .
H15 H 0.6717 0.1309 0.6359 0.066 Uiso 1 1 calc R . . . .
C16 C 0.6665(3) 0.0151(3) 0.6390(3) 0.0741(16) Uani 1 1 d . . . . .
H16A H 0.6919 0.0057 0.6033 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.6064 0.0147 0.6351 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.6832 -0.0235 0.6647 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.6603(3) 0.1072(3) 0.7191(2) 0.0727(16) Uani 1 1 d . . . . .
H17A H 0.6830 0.0707 0.7447 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.6002 0.1031 0.7186 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.6760 0.1571 0.7309 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.6323(2) 0.3422(2) 0.40081(17) 0.0376(9) Uani 1 1 d . . . . .
C19 C 0.6295(2) 0.2885(2) 0.35750(16) 0.0414(9) Uani 1 1 d . . . . .
C20 C 0.6352(3) 0.3143(3) 0.3026(2) 0.0623(13) Uani 1 1 d . . . . .
H20 H 0.6337 0.2797 0.2734 0.075 Uiso 1 1 calc R . . . .
C21 C 0.6429(3) 0.3904(4) 0.2911(3) 0.0826(19) Uani 1 1 d . . . . .
H21 H 0.6462 0.4069 0.2544 0.099 Uiso 1 1 calc R . . . .
C22 C 0.6456(3) 0.4415(3) 0.3340(3) 0.0781(17) Uani 1 1 d . . . . .
H22 H 0.6512 0.4926 0.3258 0.094 Uiso 1 1 calc R . . . .
C23 C 0.6404(2) 0.4191(2) 0.3889(2) 0.0540(12) Uani 1 1 d . . . . .
C24 C 0.6434(3) 0.4777(2) 0.4351(3) 0.0739(15) Uani 1 1 d . . . . .
H24 H 0.6405 0.4509 0.4708 0.089 Uiso 1 1 calc R . . . .
C25 C 0.5685(5) 0.5303(4) 0.4317(4) 0.142(3) Uani 1 1 d . . . . .
H25A H 0.5644 0.5506 0.3947 0.212 Uiso 1 1 calc GR . . . .
H25B H 0.5755 0.5709 0.4578 0.212 Uiso 1 1 calc GR . . . .
H25C H 0.5182 0.5028 0.4404 0.212 Uiso 1 1 calc GR . . . .
C26 C 0.7253(5) 0.5242(4) 0.4345(4) 0.128(3) Uani 1 1 d . . . . .
H26A H 0.7727 0.4907 0.4355 0.192 Uiso 1 1 calc GR . . . .
H26B H 0.7267 0.5568 0.4665 0.192 Uiso 1 1 calc GR . . . .
H26C H 0.7275 0.5542 0.4012 0.192 Uiso 1 1 calc GR . . . .
C27 C 0.6170(2) 0.2051(2) 0.36806(18) 0.0455(10) Uani 1 1 d . . . . .
H27 H 0.6231 0.1970 0.4083 0.055 Uiso 1 1 calc R . . . .
C28 C 0.6827(3) 0.1568(3) 0.3393(3) 0.0818(17) Uani 1 1 d . . . . .
H28A H 0.6728 0.1571 0.2998 0.123 Uiso 1 1 calc GR . . . .
H28B H 0.6792 0.1059 0.3530 0.123 Uiso 1 1 calc GR . . . .
H28C H 0.7376 0.1768 0.3469 0.123 Uiso 1 1 calc GR . . . .
C29 C 0.5282(3) 0.1811(3) 0.3523(2) 0.0598(12) Uani 1 1 d . . . . .
H29A H 0.4883 0.2126 0.3712 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.5196 0.1294 0.3629 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.5208 0.1861 0.3127 0.090 Uiso 1 1 calc GR . . . .
C34 C 0.2370(2) 0.3117(2) 0.54791(19) 0.0489(10) Uani 1 1 d . . . . .
H34A H 0.2364 0.2762 0.5781 0.073 Uiso 1 1 calc GR . . . .
H34B H 0.1921 0.3003 0.5225 0.073 Uiso 1 1 calc GR . . . .
H34C H 0.2297 0.3619 0.5623 0.073 Uiso 1 1 calc GR . . . .
C35 C 0.3202(2) 0.30677(19) 0.51756(16) 0.0319(8) Uani 1 1 d . . . . .
C36 C 0.31774(18) 0.28779(18) 0.45906(16) 0.0286(7) Uani 1 1 d . . . . .
C37 C 0.25460(19) 0.23538(18) 0.43883(15) 0.0308(8) Uani 1 1 d . . . . .
C38 C 0.2301(2) 0.1710(2) 0.47692(17) 0.0424(9) Uani 1 1 d . . . . .
H38A H 0.1702 0.1702 0.4812 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.2561 0.1780 0.5127 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.2486 0.1241 0.4610 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.1730(2) 0.1789(2) 0.36757(16) 0.0377(9) Uani 1 1 d . . . . .
C40 C 0.2082(2) 0.1143(2) 0.34373(17) 0.0422(9) Uani 1 1 d . . . . .
C41 C 0.1549(3) 0.0611(2) 0.3206(2) 0.0525(11) Uani 1 1 d . . . . .
H41 H 0.1775 0.0177 0.3046 0.063 Uiso 1 1 calc R . . . .
C42 C 0.0685(3) 0.0710(3) 0.3207(2) 0.0571(12) Uani 1 1 d . . . . .
H42 H 0.0336 0.0344 0.3052 0.068 Uiso 1 1 calc R . . . .
C43 C 0.0349(3) 0.1341(3) 0.3435(2) 0.0546(11) Uani 1 1 d . . . . .
H43 H -0.0231 0.1406 0.3431 0.065 Uiso 1 1 calc R . . . .
C44 C 0.0853(2) 0.1898(2) 0.36758(18) 0.0441(10) Uani 1 1 d . . . . .
C45 C 0.0479(3) 0.2606(3) 0.3916(2) 0.0625(13) Uani 1 1 d D . . . .
H45 H 0.0934 0.2966 0.3990 0.075 Uiso 0.7 1 calc R . P E 1
H45A H 0.0764 0.2759 0.4260 0.075 Uiso 0.3 1 calc R . P F 2
C48 C 0.3030(2) 0.1029(2) 0.3410(2) 0.0500(11) Uani 1 1 d . . . . .
H48 H 0.3293 0.1414 0.3646 0.060 Uiso 1 1 calc R . . . .
C49 C 0.3296(3) 0.0256(3) 0.3630(2) 0.0706(15) Uani 1 1 d . . . . .
H49A H 0.3095 0.0194 0.4005 0.106 Uiso 1 1 calc GR . . . .
H49B H 0.3897 0.0219 0.3626 0.106 Uiso 1 1 calc GR . . . .
H49C H 0.3062 -0.0133 0.3398 0.106 Uiso 1 1 calc GR . . . .
C50 C 0.3339(3) 0.1146(3) 0.2820(2) 0.0635(13) Uani 1 1 d . . . . .
H50A H 0.3054 0.0803 0.2574 0.095 Uiso 1 1 calc GR . . . .
H50B H 0.3933 0.1053 0.2804 0.095 Uiso 1 1 calc GR . . . .
H50C H 0.3227 0.1656 0.2706 0.095 Uiso 1 1 calc GR . . . .
C51 C 0.3834(2) 0.3527(2) 0.59990(17) 0.0395(9) Uani 1 1 d . . . . .
C52 C 0.3829(3) 0.4318(3) 0.6097(2) 0.0596(13) Uani 1 1 d . . . . .
C53 C 0.3811(4) 0.4552(4) 0.6647(3) 0.0870(19) Uani 1 1 d . . . . .
H53 H 0.3821 0.5067 0.6724 0.104 Uiso 1 1 calc R . . . .
C54 C 0.3778(4) 0.4063(4) 0.7072(3) 0.091(2) Uani 1 1 d . . . . .
H54 H 0.3746 0.4248 0.7434 0.109 Uiso 1 1 calc R . . . .
C55 C 0.3791(3) 0.3296(4) 0.6986(2) 0.0741(16) Uani 1 1 d . . . . .
H55 H 0.3778 0.2966 0.7288 0.089 Uiso 1 1 calc R . . . .
C56 C 0.3823(2) 0.3012(3) 0.64328(19) 0.0492(11) Uani 1 1 d . . . . .
C57 C 0.3866(2) 0.2169(2) 0.63342(19) 0.0487(10) Uani 1 1 d . . . . .
H57 H 0.3798 0.2084 0.5933 0.058 Uiso 1 1 calc R . . . .
C58 C 0.4720(3) 0.1848(3) 0.6502(2) 0.0612(13) Uani 1 1 d . . . . .
H58A H 0.5155 0.2100 0.6296 0.092 Uiso 1 1 calc GR . . . .
H58B H 0.4735 0.1317 0.6421 0.092 Uiso 1 1 calc GR . . . .
H58C H 0.4807 0.1925 0.6894 0.092 Uiso 1 1 calc GR . . . .
C59 C 0.3166(3) 0.1723(4) 0.6635(3) 0.090(2) Uani 1 1 d . . . . .
H59A H 0.3244 0.1762 0.7031 0.135 Uiso 1 1 calc GR . . . .
H59B H 0.3191 0.1202 0.6526 0.135 Uiso 1 1 calc GR . . . .
H59C H 0.2628 0.1929 0.6536 0.135 Uiso 1 1 calc GR . . . .
C60 C 0.3858(4) 0.4888(3) 0.5632(3) 0.0773(16) Uani 1 1 d . . . . .
H60 H 0.3819 0.4613 0.5278 0.093 Uiso 1 1 calc R . . . .
C61 C 0.4690(5) 0.5319(3) 0.5634(4) 0.138(3) Uani 1 1 d . . . . .
H61A H 0.4763 0.5565 0.5987 0.207 Uiso 1 1 calc GR . . . .
H61B H 0.4686 0.5691 0.5342 0.207 Uiso 1 1 calc GR . . . .
H61C H 0.5145 0.4972 0.5573 0.207 Uiso 1 1 calc GR . . . .
C62 C 0.3126(5) 0.5458(4) 0.5653(3) 0.119(3) Uani 1 1 d . . . . .
H62A H 0.2604 0.5190 0.5685 0.179 Uiso 1 1 calc GR . . . .
H62B H 0.3124 0.5755 0.5318 0.179 Uiso 1 1 calc GR . . . .
H62C H 0.3195 0.5784 0.5970 0.179 Uiso 1 1 calc GR . . . .
C63 C 0.3729(2) 0.32733(17) 0.42092(15) 0.0295(8) Uani 1 1 d . . . . .
C64 C 0.4026(2) 0.3723(2) 0.32526(19) 0.0468(10) Uani 1 1 d . . . . .
H64 H 0.4615 0.3586 0.3318 0.056 Uiso 1 1 calc R . . . .
C65 C 0.3947(4) 0.4577(3) 0.3289(2) 0.0725(15) Uani 1 1 d . . . . .
H65A H 0.3393 0.4726 0.3174 0.109 Uiso 1 1 calc GR . . . .
H65B H 0.4356 0.4809 0.3051 0.109 Uiso 1 1 calc GR . . . .
H65C H 0.4040 0.4736 0.3667 0.109 Uiso 1 1 calc GR . . . .
C66 C 0.3775(4) 0.3443(3) 0.2685(2) 0.0745(15) Uani 1 1 d . . . . .
H66A H 0.3856 0.2906 0.2666 0.112 Uiso 1 1 calc GR . . . .
H66B H 0.4114 0.3685 0.2406 0.112 Uiso 1 1 calc GR . . . .
H66C H 0.3194 0.3558 0.2620 0.112 Uiso 1 1 calc GR . . . .
C67 C 0.6394(2) 0.32175(17) 0.57983(16) 0.0302(8) Uani 1 1 d . . . . .
C68 C 0.6111(3) 0.3718(2) 0.67336(19) 0.0509(11) Uani 1 1 d . . . . .
H68 H 0.5515 0.3664 0.6638 0.061 Uiso 1 1 calc R . . . .
C69 C 0.6336(4) 0.4551(3) 0.6711(3) 0.0818(17) Uani 1 1 d . . . . .
H69A H 0.6913 0.4616 0.6819 0.123 Uiso 1 1 calc GR . . . .
H69B H 0.5981 0.4827 0.6963 0.123 Uiso 1 1 calc GR . . . .
H69C H 0.6257 0.4736 0.6339 0.123 Uiso 1 1 calc GR . . . .
C70 C 0.6245(3) 0.3394(3) 0.7308(2) 0.0702(15) Uani 1 1 d . . . . .
H70A H 0.6030 0.2888 0.7321 0.105 Uiso 1 1 calc GR . . . .
H70B H 0.5955 0.3700 0.7578 0.105 Uiso 1 1 calc GR . . . .
H70C H 0.6835 0.3389 0.7392 0.105 Uiso 1 1 calc GR . . . .
C13 C 0.9434(5) 0.3042(4) 0.6643(3) 0.067(2) Uani 0.7 1 d D . P G 1
H13A H 0.8844 0.3080 0.6722 0.100 Uiso 0.7 1 calc GR . P G 1
H13B H 0.9639 0.3521 0.6515 0.100 Uiso 0.7 1 calc GR . P G 1
H13C H 0.9730 0.2897 0.6975 0.100 Uiso 0.7 1 calc GR . P G 1
C14 C 1.0484(4) 0.2355(6) 0.6062(4) 0.095(3) Uani 0.7 1 d D . P G 1
H14A H 1.0777 0.2234 0.6400 0.142 Uiso 0.7 1 calc GR . P G 1
H14B H 1.0695 0.2822 0.5914 0.142 Uiso 0.7 1 calc GR . P G 1
H14C H 1.0569 0.1958 0.5795 0.142 Uiso 0.7 1 calc GR . P G 1
C30 C 0.506(2) 0.1900(4) 0.5056(14) 0.025(4) Uani 0.5 1 d D U P A 1
C31 C 0.5089(6) 0.0465(4) 0.5227(6) 0.064(2) Uani 0.5 1 d D U P A 1
H31 H 0.5439 0.0368 0.5556 0.077 Uiso 0.5 1 calc R . P A 1
C32 C 0.4179(9) 0.0228(7) 0.5361(7) 0.075(3) Uani 0.5 1 d D U P A 1
H32A H 0.3954 0.0555 0.5644 0.112 Uiso 0.5 1 calc GR . P A 1
H32B H 0.4174 -0.0284 0.5493 0.112 Uiso 0.5 1 calc GR . P A 1
H32C H 0.3842 0.0266 0.5031 0.112 Uiso 0.5 1 calc GR . P A 1
C33 C 0.5508(11) 0.0062(10) 0.4701(9) 0.087(4) Uani 0.5 1 d . U P A 1
H33A H 0.5201 0.0192 0.4370 0.131 Uiso 0.5 1 calc GR . P A 1
H33B H 0.5496 -0.0476 0.4752 0.131 Uiso 0.5 1 calc GR . P A 1
H33C H 0.6080 0.0227 0.4664 0.131 Uiso 0.5 1 calc GR . P A 1
C46 C -0.0179(5) 0.2992(5) 0.3569(4) 0.073(2) Uani 0.7 1 d D . P H 1
H46A H 0.0063 0.3147 0.3220 0.109 Uiso 0.7 1 calc GR . P H 1
H46B H -0.0385 0.3428 0.3764 0.109 Uiso 0.7 1 calc GR . P H 1
H46C H -0.0634 0.2649 0.3500 0.109 Uiso 0.7 1 calc GR . P H 1
C47 C 0.0020(5) 0.2396(6) 0.4510(3) 0.085(3) Uani 0.7 1 d D . P H 1
H47A H -0.0408 0.2024 0.4446 0.128 Uiso 0.7 1 calc GR . P H 1
H47B H -0.0229 0.2843 0.4665 0.128 Uiso 0.7 1 calc GR . P H 1
H47C H 0.0430 0.2199 0.4765 0.128 Uiso 0.7 1 calc GR . P H 1
C13A C 1.0219(11) 0.2841(10) 0.6537(9) 0.079(6) Uani 0.3 1 d D . P G 2
H13D H 0.9998 0.2906 0.6907 0.118 Uiso 0.3 1 calc GR . P G 2
H13E H 1.0337 0.3327 0.6377 0.118 Uiso 0.3 1 calc GR . P G 2
H13F H 1.0727 0.2550 0.6555 0.118 Uiso 0.3 1 calc GR . P G 2
C14A C 1.0079(11) 0.2254(13) 0.5615(7) 0.091(7) Uani 0.3 1 d D . P G 2
H14D H 1.0522 0.1901 0.5690 0.137 Uiso 0.3 1 calc GR . P G 2
H14E H 1.0314 0.2714 0.5470 0.137 Uiso 0.3 1 calc GR . P G 2
H14F H 0.9699 0.2042 0.5346 0.137 Uiso 0.3 1 calc GR . P G 2
C30A C 0.497(2) 0.1908(5) 0.4964(16) 0.037(6) Uani 0.5 1 d D U P B 2
C31A C 0.4921(7) 0.0449(5) 0.4805(6) 0.076(2) Uani 0.5 1 d D U P B 2
H31A H 0.4655 0.0379 0.4440 0.091 Uiso 0.5 1 calc R . P B 2
C32A C 0.4447(12) 0.0039(8) 0.5214(8) 0.089(4) Uani 0.5 1 d . U P B 2
H32D H 0.4709 0.0093 0.5572 0.133 Uiso 0.5 1 calc GR . P B 2
H32E H 0.4429 -0.0486 0.5114 0.133 Uiso 0.5 1 calc GR . P B 2
H32F H 0.3886 0.0236 0.5230 0.133 Uiso 0.5 1 calc GR . P B 2
C33A C 0.5823(9) 0.0163(10) 0.4772(9) 0.082(3) Uani 0.5 1 d D U P B 2
H33D H 0.6119 0.0435 0.4487 0.123 Uiso 0.5 1 calc GR . P B 2
H33E H 0.5822 -0.0366 0.4684 0.123 Uiso 0.5 1 calc GR . P B 2
H33F H 0.6096 0.0240 0.5125 0.123 Uiso 0.5 1 calc GR . P B 2
C46A C 0.0665(10) 0.3200(9) 0.3404(7) 0.061(4) Uani 0.3 1 d D . P H 2
H46D H 0.1251 0.3326 0.3399 0.092 Uiso 0.3 1 calc GR . P H 2
H46E H 0.0339 0.3650 0.3457 0.092 Uiso 0.3 1 calc GR . P H 2
H46F H 0.0513 0.2969 0.3056 0.092 Uiso 0.3 1 calc GR . P H 2
C47A C -0.0437(9) 0.2592(14) 0.3984(9) 0.089(7) Uani 0.3 1 d D . P H 2
H47D H -0.0698 0.2524 0.3627 0.133 Uiso 0.3 1 calc GR . P H 2
H47E H -0.0621 0.3061 0.4145 0.133 Uiso 0.3 1 calc GR . P H 2
H47F H -0.0591 0.2182 0.4226 0.133 Uiso 0.3 1 calc GR . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.951(3) . ?
Mg1 O2 1.951(3) . ?
Mg1 N1 2.132(3) . ?
Mg1 N5 2.130(3) . ?
Mg1 C30 2.310(7) . ?
Mg1 C30A 2.299(10) . ?
O1 C67 1.277(4) . ?
O2 C63 1.276(4) . ?
N1 C2 1.314(4) . ?
N1 C18 1.435(5) . ?
N2 C4 1.305(5) . ?
N2 C6 1.418(4) . ?
N3 C67 1.333(5) . ?
N3 C68 1.460(5) . ?
N5 C35 1.311(4) . ?
N5 C51 1.438(5) . ?
N6 C37 1.300(5) . ?
N6 C39 1.425(4) . ?
N7 C63 1.342(5) . ?
N7 C64 1.467(5) . ?
N4 C30 1.115(14) . ?
N4 C31 1.459(6) . ?
N4A C30A 1.156(15) . ?
N4A C31A 1.460(6) . ?
C1 C2 1.527(5) . ?
C2 C3 1.439(5) . ?
C3 C4 1.446(5) . ?
C3 C67 1.453(5) . ?
C4 C5 1.523(5) . ?
C6 C7 1.411(6) . ?
C6 C11 1.394(5) . ?
C7 C8 1.395(5) . ?
C7 C15 1.513(6) . ?
C8 C9 1.364(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.395(6) . ?
C11 C12 1.509(6) . ?
C12 C13 1.567(9) . ?
C12 C14 1.474(8) . ?
C12 C13A 1.516(17) . ?
C12 C14A 1.602(17) . ?
C15 C16 1.531(7) . ?
C15 C17 1.528(7) . ?
C18 C19 1.409(6) . ?
C18 C23 1.397(5) . ?
C19 C20 1.396(6) . ?
C19 C27 1.511(6) . ?
C20 C21 1.380(8) . ?
C21 C22 1.370(9) . ?
C22 C23 1.378(8) . ?
C23 C24 1.518(8) . ?
C24 C25 1.515(8) . ?
C24 C26 1.541(7) . ?
C27 C28 1.517(6) . ?
C27 C29 1.523(6) . ?
C34 C35 1.513(5) . ?
C35 C36 1.443(5) . ?
C36 C37 1.451(5) . ?
C36 C63 1.448(5) . ?
C37 C38 1.511(5) . ?
C39 C40 1.396(6) . ?
C39 C44 1.409(5) . ?
C40 C41 1.385(5) . ?
C40 C48 1.523(5) . ?
C41 C42 1.386(6) . ?
C42 C43 1.353(7) . ?
C43 C44 1.396(6) . ?
C44 C45 1.501(6) . ?
C45 C46 1.502(8) . ?
C45 C47 1.642(9) . ?
C45 C46A 1.644(15) . ?
C45 C47A 1.467(14) . ?
C48 C49 1.526(6) . ?
C48 C50 1.513(7) . ?
C51 C52 1.419(6) . ?
C51 C56 1.383(6) . ?
C52 C53 1.383(8) . ?
C52 C60 1.506(8) . ?
C53 C54 1.338(9) . ?
C54 C55 1.373(9) . ?
C55 C56 1.420(7) . ?
C56 C57 1.512(6) . ?
C57 C58 1.527(6) . ?
C57 C59 1.545(6) . ?
C60 C61 1.529(9) . ?
C60 C62 1.542(7) . ?
C64 C65 1.519(6) . ?
C64 C66 1.504(7) . ?
C68 C69 1.518(6) . ?
C68 C70 1.508(7) . ?
C31 C32 1.541(16) . ?
C31 C33 1.60(2) . ?
C31A C32A 1.43(2) . ?
C31A C33A 1.523(17) . ?

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 O2 141.83(9) . . ?
O1 Mg1 N1 84.18(12) . . ?
O1 Mg1 N5 94.78(12) . . ?
O1 Mg1 C30 106.0(8) . . ?
O1 Mg1 C30A 112.5(9) . . ?
O2 Mg1 N1 95.17(12) . . ?
O2 Mg1 N5 84.70(12) . . ?
O2 Mg1 C30 112.1(8) . . ?
O2 Mg1 C30A 105.7(9) . . ?
N1 Mg1 C30 90.4(8) . . ?
N1 Mg1 C30A 90.7(10) . . ?
N5 Mg1 N1 178.17(10) . . ?
N5 Mg1 C30 91.3(8) . . ?
N5 Mg1 C30A 91.1(10) . . ?
C67 O1 Mg1 123.0(2) . . ?
C63 O2 Mg1 122.7(2) . . ?
C2 N1 Mg1 119.4(2) . . ?
C2 N1 C18 118.6(3) . . ?
C18 N1 Mg1 122.1(2) . . ?
C4 N2 C6 121.1(3) . . ?
C67 N3 C68 122.9(3) . . ?
C35 N5 Mg1 119.4(2) . . ?
C35 N5 C51 118.3(3) . . ?
C51 N5 Mg1 122.3(2) . . ?
C37 N6 C39 120.7(3) . . ?
C63 N7 C64 123.5(3) . . ?
C30 N4 C31 179(2) . . ?
C30A N4A C31A 173(2) . . ?
N1 C2 C1 118.4(3) . . ?
N1 C2 C3 123.6(3) . . ?
C3 C2 C1 117.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C67 118.4(3) . . ?
C4 C3 C67 121.7(3) . . ?
N2 C4 C3 122.4(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 118.0(3) . . ?
C7 C6 N2 119.9(3) . . ?
C11 C6 N2 119.7(3) . . ?
C11 C6 C7 120.2(3) . . ?
C6 C7 C15 121.6(3) . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 C15 120.1(4) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C10 120.0(4) . . ?
C9 C10 C11 120.7(4) . . ?
C6 C11 C10 119.2(4) . . ?
C6 C11 C12 120.3(3) . . ?
C10 C11 C12 120.4(4) . . ?
C11 C12 C13 105.0(4) . . ?
C11 C12 C13A 119.7(8) . . ?
C11 C12 C14A 110.6(8) . . ?
C14 C12 C11 115.0(5) . . ?
C14 C12 C13 110.1(6) . . ?
C13A C12 C14A 103.8(10) . . ?
C7 C15 C16 112.3(4) . . ?
C7 C15 C17 110.4(4) . . ?
C17 C15 C16 111.1(4) . . ?
C19 C18 N1 119.5(3) . . ?
C23 C18 N1 119.9(4) . . ?
C23 C18 C19 120.6(4) . . ?
C18 C19 C27 122.7(4) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C27 119.1(4) . . ?
C21 C20 C19 120.9(5) . . ?
C22 C21 C20 119.7(5) . . ?
C21 C22 C23 121.8(5) . . ?
C18 C23 C24 121.3(4) . . ?
C22 C23 C18 118.7(5) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C26 112.7(5) . . ?
C25 C24 C23 110.8(5) . . ?
C25 C24 C26 109.7(5) . . ?
C19 C27 C28 112.5(4) . . ?
C19 C27 C29 110.7(3) . . ?
C28 C27 C29 111.6(4) . . ?
N5 C35 C34 119.6(3) . . ?
N5 C35 C36 122.8(3) . . ?
C36 C35 C34 117.3(3) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 C63 119.0(3) . . ?
C63 C36 C37 121.2(3) . . ?
N6 C37 C36 122.5(3) . . ?
N6 C37 C38 119.8(3) . . ?
C36 C37 C38 117.2(3) . . ?
C40 C39 N6 120.1(3) . . ?
C40 C39 C44 120.7(3) . . ?
C44 C39 N6 119.0(3) . . ?
C39 C40 C48 121.6(3) . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 C48 119.9(4) . . ?
C40 C41 C42 121.3(4) . . ?
C43 C42 C41 119.8(4) . . ?
C42 C43 C44 121.6(4) . . ?
C39 C44 C45 120.5(3) . . ?
C43 C44 C39 118.1(4) . . ?
C43 C44 C45 121.4(4) . . ?
C44 C45 C46 116.3(5) . . ?
C44 C45 C47 108.7(5) . . ?
C44 C45 C46A 100.0(7) . . ?
C46 C45 C47 105.9(5) . . ?
C47A C45 C44 115.0(10) . . ?
C47A C45 C46A 105.8(10) . . ?
C40 C48 C49 112.3(4) . . ?
C50 C48 C40 110.2(4) . . ?
C50 C48 C49 110.9(4) . . ?
C52 C51 N5 118.2(4) . . ?
C56 C51 N5 120.0(3) . . ?
C56 C51 C52 121.6(4) . . ?
C51 C52 C60 122.6(4) . . ?
C53 C52 C51 117.0(5) . . ?
C53 C52 C60 120.4(5) . . ?
C54 C53 C52 122.2(5) . . ?
C53 C54 C55 121.7(6) . . ?
C54 C55 C56 119.3(6) . . ?
C51 C56 C55 118.1(5) . . ?
C51 C56 C57 122.1(4) . . ?
C55 C56 C57 119.8(5) . . ?
C56 C57 C58 111.5(4) . . ?
C56 C57 C59 113.5(4) . . ?
C58 C57 C59 109.2(4) . . ?
C52 C60 C61 111.0(5) . . ?
C52 C60 C62 113.0(5) . . ?
C61 C60 C62 109.1(5) . . ?
O2 C63 N7 117.9(3) . . ?
O2 C63 C36 122.7(3) . . ?
N7 C63 C36 119.4(3) . . ?
N7 C64 C65 111.5(4) . . ?
N7 C64 C66 108.7(3) . . ?
C66 C64 C65 111.0(4) . . ?
O1 C67 N3 118.0(3) . . ?
O1 C67 C3 122.8(3) . . ?
N3 C67 C3 119.2(3) . . ?
N3 C68 C69 111.3(4) . . ?
N3 C68 C70 108.9(4) . . ?
C70 C68 C69 111.6(4) . . ?
N4 C30 Mg1 174(3) . . ?
N4 C31 C32 106.3(10) . . ?
N4 C31 C33 108.7(11) . . ?
C32 C31 C33 115.9(10) . . ?
N4A C30A Mg1 176(3) . . ?
N4A C31A C33A 106.6(10) . . ?
C32A C31A N4A 112.9(12) . . ?
C32A C31A C33A 111.3(14) . . ?

#===end

# start Validation Reply Form

_vrf_PLAT111_e21msh17-cpd-12     
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
RESPONSE: a pseudo inversion centre only. See _vrf_PLAT113 below.
;
_vrf_PLAT113_e21msh17-cpd-12     
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Pcca Check
RESPONSE: thoroughly tested Pcca, in which the structure was also 
solved and refined. However, the residuals were high (R1, wR2: 13.39, 26.68,
respectively). The third glide plane is not 'real' and 
the refinement incurred 611 systematically absent violations. While these 
violations are systematically not at the strong end of diffraction as 
part of the data set in its entirety, there are serious violations at 
intensities that cannot be ignored.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s21msh60-cpd-11
_database_code_depnum_ccdc_archive 'CCDC 2125516'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H96 Mg N6 O2'
_chemical_formula_sum            'C66 H96 Mg N6 O2'
_chemical_formula_weight         1029.79
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6289(4)
_cell_length_b                   18.9135(5)
_cell_length_c                   21.0175(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6212.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0960
_cell_measurement_theta_min      4.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84046
_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    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.079
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.295
_diffrn_reflns_theta_min         3.524
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_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         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                10197
_reflns_number_total             12319
_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         0.177
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3946 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         12319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0495
_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)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1251
_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), C32(H32), C45(H45), C48(H48),
 C57(H57), C60(H60), C64(H64)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22),
 C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
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), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_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
Mg1 Mg 0.74835(6) 0.27855(5) 0.63809(4) 0.02674(19) Uani 1 1 d . . . . .
O1 O 0.67526(15) 0.20224(12) 0.66221(10) 0.0338(5) Uani 1 1 d . . . . .
O2 O 0.81023(14) 0.29423(12) 0.56108(9) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.64306(16) 0.34394(14) 0.64298(12) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.46396(17) 0.21249(14) 0.78675(12) 0.0302(5) Uani 1 1 d . . . . .
N3 N 0.57812(19) 0.14061(15) 0.71600(14) 0.0384(6) Uani 1 1 d . . . . .
H3 H 0.5311 0.1401 0.7373 0.029(9) Uiso 1 1 calc R . . . .
N4 N 0.86372(16) 0.27763(15) 0.68518(11) 0.0294(5) Uani 1 1 d . . . . .
N5 N 1.02199(18) 0.42660(14) 0.54137(12) 0.0318(5) Uani 1 1 d . . . . .
N6 N 0.89863(19) 0.34934(17) 0.49427(12) 0.0375(6) Uani 1 1 d . . . . .
H6 H 0.9466 0.3708 0.4886 0.034(10) Uiso 1 1 calc R . . . .
C1 C 0.4997(2) 0.38064(18) 0.67301(16) 0.0376(7) Uani 1 1 d . . . . .
H1A H 0.5159 0.4258 0.6901 0.056 Uiso 1 1 calc R U . . .
H1B H 0.4524 0.3621 0.6969 0.056 Uiso 1 1 calc R U . . .
H1C H 0.4832 0.3860 0.6293 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5748(2) 0.33017(16) 0.67739(14) 0.0301(6) Uani 1 1 d . . . . .
C3 C 0.56430(19) 0.26746(17) 0.71465(13) 0.0289(6) Uani 1 1 d . . . . .
C4 C 0.5051(2) 0.26823(16) 0.76856(14) 0.0296(6) Uani 1 1 d . . . . .
C5 C 0.4997(2) 0.33529(18) 0.80813(16) 0.0386(7) Uani 1 1 d . . . . .
H5A H 0.4424 0.3534 0.8069 0.058 Uiso 1 1 calc R U . . .
H5B H 0.5383 0.3700 0.7912 0.058 Uiso 1 1 calc R U . . .
H5C H 0.5151 0.3249 0.8513 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4150(2) 0.21398(16) 0.84411(14) 0.0321(6) Uani 1 1 d . . . . .
C7 C 0.4508(2) 0.18647(19) 0.89993(17) 0.0387(7) Uani 1 1 d . . . . .
C8 C 0.4017(3) 0.1866(2) 0.95518(16) 0.0448(8) Uani 1 1 d . . . . .
H8 H 0.4255 0.1701 0.9929 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3183(3) 0.21058(19) 0.95499(16) 0.0430(8) Uani 1 1 d . . . . .
H9 H 0.2861 0.2098 0.9922 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2833(2) 0.23562(18) 0.89948(17) 0.0389(7) Uani 1 1 d . . . . .
H10 H 0.2267 0.2508 0.8995 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3300(2) 0.23890(17) 0.84323(15) 0.0355(7) Uani 1 1 d . . . . .
C12 C 0.2885(2) 0.2679(2) 0.78311(17) 0.0421(8) Uani 1 1 d . . . . .
H12 H 0.3340 0.2754 0.7518 0.050 Uiso 1 1 calc R U . . .
C13 C 0.2260(3) 0.2150(3) 0.7549(2) 0.0574(10) Uani 1 1 d . . . . .
H13A H 0.2550 0.1713 0.7467 0.086 Uiso 1 1 calc R U . . .
H13B H 0.2033 0.2334 0.7158 0.086 Uiso 1 1 calc R U . . .
H13C H 0.1800 0.2070 0.7844 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2441(3) 0.3390(2) 0.7938(2) 0.0605(11) Uani 1 1 d . . . . .
H14A H 0.1955 0.3324 0.8211 0.091 Uiso 1 1 calc R U . . .
H14B H 0.2254 0.3577 0.7536 0.091 Uiso 1 1 calc R U . . .
H14C H 0.2834 0.3714 0.8132 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5410(3) 0.1559(2) 0.90116(18) 0.0477(9) Uani 1 1 d . . . . .
H15 H 0.5632 0.1567 0.8575 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6017(4) 0.1989(3) 0.9425(3) 0.0840(18) Uani 1 1 d . . . . .
H16A H 0.5999 0.2476 0.9296 0.126 Uiso 1 1 calc R U . . .
H16B H 0.6588 0.1811 0.9378 0.126 Uiso 1 1 calc R U . . .
H16C H 0.5845 0.1951 0.9862 0.126 Uiso 1 1 calc R U . . .
C17 C 0.5408(3) 0.0795(3) 0.9237(3) 0.0667(13) Uani 1 1 d . . . . .
H17A H 0.5209 0.0774 0.9668 0.100 Uiso 1 1 calc R U . . .
H17B H 0.5979 0.0608 0.9214 0.100 Uiso 1 1 calc R U . . .
H17C H 0.5037 0.0520 0.8970 0.100 Uiso 1 1 calc R U . . .
C18 C 0.6443(2) 0.40314(18) 0.59966(14) 0.0305(6) Uani 1 1 d . . . . .
C19 C 0.6839(2) 0.46589(18) 0.61823(16) 0.0362(7) Uani 1 1 d . . . . .
C20 C 0.6934(3) 0.5199(2) 0.57372(18) 0.0438(8) Uani 1 1 d . . . . .
H20 H 0.7194 0.5621 0.5857 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6649(3) 0.51142(19) 0.51215(18) 0.0459(9) Uani 1 1 d . . . . .
H21 H 0.6731 0.5472 0.4825 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6241(3) 0.4496(2) 0.49459(16) 0.0445(8) Uani 1 1 d . . . . .
H22 H 0.6040 0.4448 0.4532 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6124(2) 0.39449(19) 0.53744(15) 0.0351(7) Uani 1 1 d . . . . .
C24 C 0.5639(2) 0.32885(19) 0.51647(16) 0.0385(7) Uani 1 1 d . . . . .
H24 H 0.5578 0.2978 0.5535 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6101(3) 0.2875(2) 0.4646(2) 0.0498(9) Uani 1 1 d . . . . .
H25A H 0.6168 0.3168 0.4277 0.075 Uiso 1 1 calc R U . . .
H25B H 0.5773 0.2463 0.4537 0.075 Uiso 1 1 calc R U . . .
H25C H 0.6654 0.2732 0.4798 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4741(3) 0.3488(2) 0.49368(19) 0.0481(9) Uani 1 1 d . . . . .
H26A H 0.4436 0.3716 0.5276 0.072 Uiso 1 1 calc R U . . .
H26B H 0.4439 0.3068 0.4811 0.072 Uiso 1 1 calc R U . . .
H26C H 0.4783 0.3804 0.4581 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7133(3) 0.47827(19) 0.68634(17) 0.0416(8) Uani 1 1 d . . . . .
H27 H 0.7081 0.4333 0.7092 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6558(3) 0.5316(3) 0.7197(2) 0.0610(12) Uani 1 1 d . . . . .
H28A H 0.6588 0.5761 0.6978 0.092 Uiso 1 1 calc R U . . .
H28B H 0.6746 0.5376 0.7628 0.092 Uiso 1 1 calc R U . . .
H28C H 0.5979 0.5148 0.7194 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8060(3) 0.5010(3) 0.6899(2) 0.0558(10) Uani 1 1 d . . . . .
H29A H 0.8416 0.4653 0.6710 0.084 Uiso 1 1 calc R U . . .
H29B H 0.8221 0.5075 0.7336 0.084 Uiso 1 1 calc R U . . .
H29C H 0.8133 0.5447 0.6673 0.084 Uiso 1 1 calc R U . . .
C30 C 0.60920(19) 0.20291(17) 0.69697(14) 0.0294(6) Uani 1 1 d . . . . .
C31 C 0.5667(5) 0.0310(3) 0.6566(2) 0.0767(17) Uani 1 1 d . . . . .
H31A H 0.5132 0.0189 0.6764 0.115 Uiso 1 1 calc R U . . .
H31B H 0.5967 -0.0115 0.6453 0.115 Uiso 1 1 calc R U . . .
H31C H 0.5560 0.0584 0.6190 0.115 Uiso 1 1 calc R U . . .
C32 C 0.6200(3) 0.07343(19) 0.7024(2) 0.0463(9) Uani 1 1 d . . . . .
H32 H 0.6753 0.0833 0.6823 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6358(4) 0.0339(3) 0.7624(3) 0.0678(13) Uani 1 1 d . . . . .
H33A H 0.6734 0.0607 0.7892 0.102 Uiso 1 1 calc R U . . .
H33B H 0.6617 -0.0109 0.7527 0.102 Uiso 1 1 calc R U . . .
H33C H 0.5825 0.0262 0.7840 0.102 Uiso 1 1 calc R U . . .
C34 C 1.0259(2) 0.44968(19) 0.65429(15) 0.0374(7) Uani 1 1 d . . . . .
H34A H 1.0862 0.4430 0.6607 0.056 Uiso 1 1 calc R U . . .
H34B H 0.9954 0.4343 0.6914 0.056 Uiso 1 1 calc R U . . .
H34C H 1.0145 0.4989 0.6468 0.056 Uiso 1 1 calc R U . . .
C35 C 0.9970(2) 0.40687(17) 0.59728(15) 0.0302(6) Uani 1 1 d . . . . .
C36 C 0.9344(2) 0.34966(16) 0.60557(13) 0.0281(6) Uani 1 1 d . . . . .
C37 C 0.9321(2) 0.31111(17) 0.66427(14) 0.0299(6) Uani 1 1 d . . . . .
C38 C 1.0147(2) 0.3026(2) 0.70145(15) 0.0403(8) Uani 1 1 d . . . . .
H38A H 1.0096 0.3263 0.7417 0.060 Uiso 1 1 calc R U . . .
H38B H 1.0611 0.3228 0.6777 0.060 Uiso 1 1 calc R U . . .
H38C H 1.0256 0.2532 0.7085 0.060 Uiso 1 1 calc R U . . .
C39 C 0.8676(2) 0.2355(2) 0.74240(15) 0.0373(7) Uani 1 1 d . . . . .
C40 C 0.8439(2) 0.2658(2) 0.80027(16) 0.0447(9) Uani 1 1 d . . . . .
C41 C 0.8359(3) 0.2220(3) 0.85317(17) 0.0606(12) Uani 1 1 d . . . . .
H41 H 0.8200 0.2417 0.8920 0.073 Uiso 1 1 calc R U . . .
C42 C 0.8507(3) 0.1506(3) 0.8497(2) 0.0687(15) Uani 1 1 d . . . . .
H42 H 0.8436 0.1223 0.8855 0.082 Uiso 1 1 calc R U . . .
C43 C 0.8760(3) 0.1213(3) 0.7927(2) 0.0606(12) Uani 1 1 d . . . . .
H43 H 0.8862 0.0729 0.7904 0.073 Uiso 1 1 calc R U . . .
C44 C 0.8868(3) 0.1627(2) 0.73847(17) 0.0455(9) Uani 1 1 d . . . . .
C45 C 0.9201(3) 0.1272(2) 0.67904(19) 0.0486(9) Uani 1 1 d . . . . .
H45 H 0.9246 0.1631 0.6456 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8611(3) 0.0697(3) 0.6557(2) 0.0634(12) Uani 1 1 d . . . . .
H46A H 0.8504 0.0368 0.6896 0.095 Uiso 1 1 calc R U . . .
H46B H 0.8873 0.0454 0.6207 0.095 Uiso 1 1 calc R U . . .
H46C H 0.8080 0.0902 0.6421 0.095 Uiso 1 1 calc R U . . .
C47 C 1.0102(3) 0.0962(3) 0.6906(2) 0.0587(11) Uani 1 1 d . . . . .
H47A H 1.0482 0.1331 0.7041 0.088 Uiso 1 1 calc R U . . .
H47B H 1.0312 0.0756 0.6519 0.088 Uiso 1 1 calc R U . . .
H47C H 1.0071 0.0605 0.7230 0.088 Uiso 1 1 calc R U . . .
C48 C 0.8257(3) 0.3441(2) 0.80680(17) 0.0518(10) Uani 1 1 d . . . . .
H48 H 0.8333 0.3655 0.7647 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8885(4) 0.3802(3) 0.8522(2) 0.0798(16) Uani 1 1 d . . . . .
H49A H 0.8801 0.3623 0.8945 0.120 Uiso 1 1 calc R U . . .
H49B H 0.8786 0.4303 0.8518 0.120 Uiso 1 1 calc R U . . .
H49C H 0.9460 0.3706 0.8388 0.120 Uiso 1 1 calc R U . . .
C50 C 0.7339(3) 0.3571(3) 0.8272(2) 0.0632(12) Uani 1 1 d . . . . .
H50A H 0.6957 0.3373 0.7962 0.095 Uiso 1 1 calc R U . . .
H50B H 0.7240 0.4071 0.8305 0.095 Uiso 1 1 calc R U . . .
H50C H 0.7240 0.3353 0.8677 0.095 Uiso 1 1 calc R U . . .
C51 C 1.0756(2) 0.48546(18) 0.52970(14) 0.0348(7) Uani 1 1 d . . . . .
C52 C 1.0396(2) 0.5511(2) 0.51407(16) 0.0395(7) Uani 1 1 d . . . . .
C53 C 1.0929(3) 0.6041(2) 0.49064(17) 0.0445(8) Uani 1 1 d . . . . .
H53 H 1.0695 0.6474 0.4789 0.053 Uiso 1 1 calc R U . . .
C54 C 1.1800(3) 0.5933(2) 0.48449(17) 0.0462(9) Uani 1 1 d . . . . .
H54 H 1.2145 0.6286 0.4675 0.055 Uiso 1 1 calc R U . . .
C55 C 1.2155(3) 0.5300(2) 0.50374(17) 0.0429(8) Uani 1 1 d . . . . .
H55 H 1.2744 0.5237 0.5013 0.051 Uiso 1 1 calc R U . . .
C56 C 1.1644(2) 0.47542(19) 0.52677(16) 0.0378(7) Uani 1 1 d . . . . .
C57 C 1.2044(2) 0.4055(2) 0.54650(19) 0.0421(8) Uani 1 1 d . . . . .
H57 H 1.1588 0.3751 0.5632 0.050 Uiso 1 1 calc R U . . .
C58 C 1.2433(3) 0.3688(2) 0.4891(2) 0.0548(10) Uani 1 1 d . . . . .
H58A H 1.2000 0.3618 0.4573 0.082 Uiso 1 1 calc R U . . .
H58B H 1.2662 0.3239 0.5017 0.082 Uiso 1 1 calc R U . . .
H58C H 1.2883 0.3976 0.4719 0.082 Uiso 1 1 calc R U . . .
C59 C 1.2709(3) 0.4156(2) 0.5993(2) 0.0537(10) Uani 1 1 d . . . . .
H59A H 1.3185 0.4421 0.5830 0.081 Uiso 1 1 calc R U . . .
H59B H 1.2904 0.3702 0.6138 0.081 Uiso 1 1 calc R U . . .
H59C H 1.2455 0.4408 0.6341 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9444(3) 0.5656(2) 0.5230(2) 0.0494(9) Uani 1 1 d . . . . .
H60 H 0.9179 0.5225 0.5399 0.059 Uiso 1 1 calc R U . . .
C61 C 0.9012(3) 0.5830(3) 0.4597(3) 0.0689(13) Uani 1 1 d . . . . .
H61A H 0.9260 0.6252 0.4423 0.103 Uiso 1 1 calc R U . . .
H61B H 0.8411 0.5903 0.4665 0.103 Uiso 1 1 calc R U . . .
H61C H 0.9093 0.5445 0.4306 0.103 Uiso 1 1 calc R U . . .
C62 C 0.9286(3) 0.6252(3) 0.5709(2) 0.0638(12) Uani 1 1 d . . . . .
H62A H 0.9554 0.6135 0.6106 0.096 Uiso 1 1 calc R U . . .
H62B H 0.8682 0.6310 0.5772 0.096 Uiso 1 1 calc R U . . .
H62C H 0.9525 0.6684 0.5548 0.096 Uiso 1 1 calc R U . . .
C63 C 0.8779(2) 0.33050(16) 0.55338(14) 0.0284(6) Uani 1 1 d . . . . .
C64 C 0.8454(3) 0.3360(2) 0.43852(15) 0.0463(9) Uani 1 1 d . . . . .
H64 H 0.7935 0.3111 0.4520 0.056 Uiso 1 1 calc R U . . .
C65 C 0.8202(4) 0.4042(3) 0.4072(2) 0.0750(16) Uani 1 1 d . . . . .
H65A H 0.7930 0.4344 0.4378 0.112 Uiso 1 1 calc R U . . .
H65B H 0.7812 0.3946 0.3730 0.112 Uiso 1 1 calc R U . . .
H65C H 0.8703 0.4272 0.3907 0.112 Uiso 1 1 calc R U . . .
C66 C 0.8933(5) 0.2902(3) 0.3920(2) 0.090(2) Uani 1 1 d . . . . .
H66A H 0.9469 0.3121 0.3816 0.134 Uiso 1 1 calc R U . . .
H66B H 0.8599 0.2846 0.3540 0.134 Uiso 1 1 calc R U . . .
H66C H 0.9036 0.2447 0.4108 0.134 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 1.909(2) . ?
Mg1 O2 1.909(2) . ?
Mg1 N1 2.061(3) . ?
Mg1 N4 2.057(3) . ?
O1 C30 1.265(4) . ?
O2 C63 1.272(4) . ?
N1 C2 1.315(4) . ?
N1 C18 1.443(4) . ?
N2 C4 1.292(4) . ?
N2 C6 1.428(4) . ?
N3 H3 0.8600 . ?
N3 C30 1.336(4) . ?
N3 C32 1.458(4) . ?
N4 C37 1.317(4) . ?
N4 C39 1.444(4) . ?
N5 C35 1.293(4) . ?
N5 C51 1.415(4) . ?
N6 H6 0.8600 . ?
N6 C63 1.332(4) . ?
N6 C64 1.459(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(4) . ?
C2 C3 1.431(4) . ?
C3 C4 1.463(4) . ?
C3 C30 1.456(4) . ?
C4 C5 1.519(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.400(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.392(5) . ?
C7 C15 1.524(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(5) . ?
C11 C12 1.522(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.518(6) . ?
C12 C14 1.530(6) . ?
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 1.522(7) . ?
C15 C17 1.521(6) . ?
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 1.394(5) . ?
C18 C23 1.409(5) . ?
C19 C20 1.393(5) . ?
C19 C27 1.522(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 C24 1.520(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.524(5) . ?
C24 C26 1.531(5) . ?
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 1.522(6) . ?
C27 C29 1.514(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.505(7) . ?
C32 H32 0.9800 . ?
C32 C33 1.487(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.515(4) . ?
C35 C36 1.469(4) . ?
C36 C37 1.433(4) . ?
C36 C63 1.454(4) . ?
C37 C38 1.518(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.394(5) . ?
C39 C44 1.412(6) . ?
C40 C41 1.392(5) . ?
C40 C48 1.514(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(5) . ?
C44 C45 1.510(6) . ?
C45 H45 0.9800 . ?
C45 C46 1.508(7) . ?
C45 C47 1.544(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C49 1.529(7) . ?
C48 C50 1.518(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.402(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.392(5) . ?
C52 C60 1.525(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(5) . ?
C56 C57 1.521(5) . ?
C57 H57 0.9800 . ?
C57 C58 1.519(6) . ?
C57 C59 1.532(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9800 . ?
C60 C61 1.528(6) . ?
C60 C62 1.530(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.500(7) . ?
C64 C66 1.505(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 87.86(11) . . ?
O1 Mg1 N4 112.98(11) . . ?
O2 Mg1 O1 130.22(11) . . ?
O2 Mg1 N1 110.70(10) . . ?
O2 Mg1 N4 88.01(10) . . ?
N4 Mg1 N1 132.92(11) . . ?
C30 O1 Mg1 129.4(2) . . ?
C63 O2 Mg1 127.84(19) . . ?
C2 N1 Mg1 123.8(2) . . ?
C2 N1 C18 120.8(3) . . ?
C18 N1 Mg1 115.04(19) . . ?
C4 N2 C6 120.0(3) . . ?
C30 N3 H3 118.4 . . ?
C30 N3 C32 123.1(3) . . ?
C32 N3 H3 118.4 . . ?
C37 N4 Mg1 123.1(2) . . ?
C37 N4 C39 120.6(3) . . ?
C39 N4 Mg1 116.2(2) . . ?
C35 N5 C51 124.3(3) . . ?
C63 N6 H6 117.8 . . ?
C63 N6 C64 124.4(3) . . ?
C64 N6 H6 117.8 . . ?
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 118.1(3) . . ?
N1 C2 C3 123.9(3) . . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 C30 120.0(3) . . ?
C30 C3 C4 120.7(3) . . ?
N2 C4 C3 122.4(3) . . ?
N2 C4 C5 119.5(3) . . ?
C3 C4 C5 117.8(3) . . ?
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 119.1(3) . . ?
C7 C6 C11 120.8(3) . . ?
C11 C6 N2 120.0(3) . . ?
C6 C7 C15 121.6(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C15 119.8(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C12 122.2(3) . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C14 112.8(3) . . ?
C13 C12 C11 111.2(3) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.1(4) . . ?
C14 C12 H12 107.5 . . ?
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 107.8 . . ?
C16 C15 C7 112.6(4) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 C7 111.3(4) . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 109.3(4) . . ?
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 119.3(3) . . ?
C19 C18 C23 121.0(3) . . ?
C23 C18 N1 119.4(3) . . ?
C18 C19 C27 121.9(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C27 119.1(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 122.7(3) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C24 119.4(3) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 113.0(3) . . ?
C23 C24 C26 110.3(3) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.7(3) . . ?
C26 C24 H24 107.9 . . ?
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 107.6 . . ?
C19 C27 C28 110.9(3) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 C19 112.3(3) . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.7(3) . . ?
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 N3 117.5(3) . . ?
O1 C30 C3 123.3(3) . . ?
N3 C30 C3 119.2(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 110.0(4) . . ?
N3 C32 H32 108.4 . . ?
N3 C32 C33 110.3(3) . . ?
C31 C32 H32 108.4 . . ?
C33 C32 C31 111.4(4) . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N5 C35 C34 118.3(3) . . ?
N5 C35 C36 121.4(3) . . ?
C36 C35 C34 119.9(3) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 C63 120.5(3) . . ?
C63 C36 C35 119.9(3) . . ?
N4 C37 C36 123.5(3) . . ?
N4 C37 C38 117.8(3) . . ?
C36 C37 C38 118.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 119.3(3) . . ?
C40 C39 C44 120.5(3) . . ?
C44 C39 N4 119.9(3) . . ?
C39 C40 C48 122.0(3) . . ?
C41 C40 C39 118.5(4) . . ?
C41 C40 C48 119.5(4) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C45 123.7(3) . . ?
C43 C44 C39 118.3(4) . . ?
C43 C44 C45 118.0(4) . . ?
C44 C45 H45 108.1 . . ?
C44 C45 C47 110.7(4) . . ?
C46 C45 C44 112.2(4) . . ?
C46 C45 H45 108.1 . . ?
C46 C45 C47 109.5(4) . . ?
C47 C45 H45 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 107.5 . . ?
C40 C48 C49 111.9(4) . . ?
C40 C48 C50 111.2(4) . . ?
C49 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C50 C48 C49 110.9(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 120.0(3) . . ?
C56 C51 N5 119.2(3) . . ?
C56 C51 C52 120.4(3) . . ?
C51 C52 C60 121.4(3) . . ?
C53 C52 C51 118.7(4) . . ?
C53 C52 C60 119.9(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C57 120.9(3) . . ?
C55 C56 C51 118.9(4) . . ?
C55 C56 C57 120.2(3) . . ?
C56 C57 H57 107.9 . . ?
C56 C57 C59 111.6(3) . . ?
C58 C57 C56 110.2(3) . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 111.2(3) . . ?
C59 C57 H57 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.9 . . ?
C52 C60 C61 111.3(4) . . ?
C52 C60 C62 111.7(4) . . ?
C61 C60 H60 107.9 . . ?
C61 C60 C62 110.0(4) . . ?
C62 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C63 N6 117.7(3) . . ?
O2 C63 C36 122.9(3) . . ?
N6 C63 C36 119.3(3) . . ?
N6 C64 H64 108.8 . . ?
N6 C64 C65 110.8(4) . . ?
N6 C64 C66 109.7(4) . . ?
C65 C64 H64 108.8 . . ?
C65 C64 C66 109.9(4) . . ?
C66 C64 H64 108.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 N2 0.86 2.01 2.691(4) 134.9 .
N6 H6 N5 0.86 1.93 2.614(4) 135.2 .

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 N3 -168.2(2) . . . . ?
Mg1 O1 C30 C3 14.4(4) . . . . ?
Mg1 O2 C63 N6 -163.4(2) . . . . ?
Mg1 O2 C63 C36 18.9(4) . . . . ?
Mg1 N1 C2 C1 -176.0(2) . . . . ?
Mg1 N1 C2 C3 -1.3(4) . . . . ?
Mg1 N1 C18 C19 -87.3(3) . . . . ?
Mg1 N1 C18 C23 87.0(3) . . . . ?
Mg1 N4 C37 C36 -2.2(4) . . . . ?
Mg1 N4 C37 C38 -176.4(2) . . . . ?
Mg1 N4 C39 C40 -87.7(4) . . . . ?
Mg1 N4 C39 C44 86.0(4) . . . . ?
N1 C2 C3 C4 156.6(3) . . . . ?
N1 C2 C3 C30 -26.3(5) . . . . ?
N1 C18 C19 C20 172.7(3) . . . . ?
N1 C18 C19 C27 -10.0(5) . . . . ?
N1 C18 C23 C22 -172.2(3) . . . . ?
N1 C18 C23 C24 9.7(5) . . . . ?
N2 C6 C7 C8 -178.4(3) . . . . ?
N2 C6 C7 C15 0.8(5) . . . . ?
N2 C6 C11 C10 176.4(3) . . . . ?
N2 C6 C11 C12 -2.7(5) . . . . ?
N4 C39 C40 C41 170.7(4) . . . . ?
N4 C39 C40 C48 -8.4(6) . . . . ?
N4 C39 C44 C43 -169.4(4) . . . . ?
N4 C39 C44 C45 11.9(6) . . . . ?
N5 C35 C36 C37 156.2(3) . . . . ?
N5 C35 C36 C63 -21.2(4) . . . . ?
N5 C51 C52 C53 -167.4(3) . . . . ?
N5 C51 C52 C60 13.4(5) . . . . ?
N5 C51 C56 C55 168.1(3) . . . . ?
N5 C51 C56 C57 -10.1(5) . . . . ?
C1 C2 C3 C4 -28.7(4) . . . . ?
C1 C2 C3 C30 148.4(3) . . . . ?
C2 N1 C18 C19 99.5(4) . . . . ?
C2 N1 C18 C23 -86.1(4) . . . . ?
C2 C3 C4 N2 149.3(3) . . . . ?
C2 C3 C4 C5 -37.3(4) . . . . ?
C2 C3 C30 O1 21.0(5) . . . . ?
C2 C3 C30 N3 -156.4(3) . . . . ?
C4 N2 C6 C7 -98.3(4) . . . . ?
C4 N2 C6 C11 85.5(4) . . . . ?
C4 C3 C30 O1 -162.0(3) . . . . ?
C4 C3 C30 N3 20.6(4) . . . . ?
C6 N2 C4 C3 172.5(3) . . . . ?
C6 N2 C4 C5 -0.9(4) . . . . ?
C6 C7 C8 C9 2.5(6) . . . . ?
C6 C7 C15 C16 114.6(5) . . . . ?
C6 C7 C15 C17 -122.2(4) . . . . ?
C6 C11 C12 C13 104.6(4) . . . . ?
C6 C11 C12 C14 -131.1(4) . . . . ?
C7 C6 C11 C10 0.4(5) . . . . ?
C7 C6 C11 C12 -178.8(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C7 C15 C16 -66.1(5) . . . . ?
C8 C7 C15 C17 57.0(5) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C6 1.5(5) . . . . ?
C9 C10 C11 C12 -179.3(3) . . . . ?
C10 C11 C12 C13 -74.6(4) . . . . ?
C10 C11 C12 C14 49.7(5) . . . . ?
C11 C6 C7 C8 -2.3(5) . . . . ?
C11 C6 C7 C15 176.9(3) . . . . ?
C15 C7 C8 C9 -176.7(4) . . . . ?
C18 N1 C2 C1 -3.5(4) . . . . ?
C18 N1 C2 C3 171.2(3) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C18 C19 C27 C28 -107.9(4) . . . . ?
C18 C19 C27 C29 127.7(4) . . . . ?
C18 C23 C24 C25 -116.4(4) . . . . ?
C18 C23 C24 C26 120.4(4) . . . . ?
C19 C18 C23 C22 2.1(5) . . . . ?
C19 C18 C23 C24 -176.0(3) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C19 C27 C28 69.4(5) . . . . ?
C20 C19 C27 C29 -55.1(5) . . . . ?
C20 C21 C22 C23 -1.3(7) . . . . ?
C21 C22 C23 C18 -0.6(6) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 65.5(5) . . . . ?
C22 C23 C24 C26 -57.7(5) . . . . ?
C23 C18 C19 C20 -1.5(5) . . . . ?
C23 C18 C19 C27 175.7(3) . . . . ?
C27 C19 C20 C21 -177.8(4) . . . . ?
C30 N3 C32 C31 -112.0(4) . . . . ?
C30 N3 C32 C33 124.8(4) . . . . ?
C30 C3 C4 N2 -27.8(4) . . . . ?
C30 C3 C4 C5 145.7(3) . . . . ?
C32 N3 C30 O1 4.5(5) . . . . ?
C32 N3 C30 C3 -178.0(3) . . . . ?
C34 C35 C36 C37 -30.8(4) . . . . ?
C34 C35 C36 C63 151.8(3) . . . . ?
C35 N5 C51 C52 -95.3(4) . . . . ?
C35 N5 C51 C56 92.0(4) . . . . ?
C35 C36 C37 N4 155.7(3) . . . . ?
C35 C36 C37 C38 -30.1(4) . . . . ?
C35 C36 C63 O2 -163.0(3) . . . . ?
C35 C36 C63 N6 19.4(4) . . . . ?
C37 N4 C39 C40 94.5(4) . . . . ?
C37 N4 C39 C44 -91.8(4) . . . . ?
C37 C36 C63 O2 19.7(5) . . . . ?
C37 C36 C63 N6 -158.0(3) . . . . ?
C39 N4 C37 C36 175.4(3) . . . . ?
C39 N4 C37 C38 1.2(4) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C39 C40 C48 C49 -117.3(4) . . . . ?
C39 C40 C48 C50 118.0(4) . . . . ?
C39 C44 C45 C46 -119.8(4) . . . . ?
C39 C44 C45 C47 117.5(4) . . . . ?
C40 C39 C44 C43 4.2(6) . . . . ?
C40 C39 C44 C45 -174.5(4) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C41 C40 C48 C49 63.7(5) . . . . ?
C41 C40 C48 C50 -61.1(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C39 -2.6(8) . . . . ?
C42 C43 C44 C45 176.2(5) . . . . ?
C43 C44 C45 C46 61.5(6) . . . . ?
C43 C44 C45 C47 -61.2(6) . . . . ?
C44 C39 C40 C41 -3.0(6) . . . . ?
C44 C39 C40 C48 177.9(4) . . . . ?
C48 C40 C41 C42 179.3(5) . . . . ?
C51 N5 C35 C34 0.7(5) . . . . ?
C51 N5 C35 C36 173.8(3) . . . . ?
C51 C52 C53 C54 -1.9(5) . . . . ?
C51 C52 C60 C61 -118.8(4) . . . . ?
C51 C52 C60 C62 117.8(4) . . . . ?
C51 C56 C57 C58 113.1(4) . . . . ?
C51 C56 C57 C59 -122.9(4) . . . . ?
C52 C51 C56 C55 -4.6(5) . . . . ?
C52 C51 C56 C57 177.2(3) . . . . ?
C52 C53 C54 C55 -2.1(6) . . . . ?
C53 C52 C60 C61 62.0(5) . . . . ?
C53 C52 C60 C62 -61.4(5) . . . . ?
C53 C54 C55 C56 2.8(6) . . . . ?
C54 C55 C56 C51 0.5(5) . . . . ?
C54 C55 C56 C57 178.8(3) . . . . ?
C55 C56 C57 C58 -65.1(4) . . . . ?
C55 C56 C57 C59 58.9(5) . . . . ?
C56 C51 C52 C53 5.2(5) . . . . ?
C56 C51 C52 C60 -174.0(3) . . . . ?
C60 C52 C53 C54 177.4(4) . . . . ?
C63 N6 C64 C65 119.1(4) . . . . ?
C63 N6 C64 C66 -119.4(5) . . . . ?
C63 C36 C37 N4 -26.9(5) . . . . ?
C63 C36 C37 C38 147.2(3) . . . . ?
C64 N6 C63 O2 5.1(5) . . . . ?
C64 N6 C63 C36 -177.1(3) . . . . ?

####################################################################### 
# 
# 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_s21msh42-cpd-14
_database_code_depnum_ccdc_archive 'CCDC 2119902'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_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         'C135 H198 Mg3 N12 O6 Si3'
_chemical_formula_sum            'C153 H240 Mg3 N12 O6 Si3'
_chemical_formula_weight         2500.76
_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                   16.2685(3)
_cell_length_b                   24.0536(4)
_cell_length_c                   24.3670(5)
_cell_angle_alpha                61.681(2)
_cell_angle_beta                 85.617(2)
_cell_angle_gamma                86.756(2)
_cell_volume                     8367.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17150
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1630
_cell_measurement_theta_min      4.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89890
_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            colorless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.183
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.972
_diffrn_reflns_theta_min         3.682
_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 0.998
_diffrn_measured_fraction_theta_max 0.975
_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                23665
_reflns_number_total             32598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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         0.282
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         32598
_refine_ls_number_restraints     493
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.052
_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)+(0.0660P)²+0.1283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          
;
This motif contains 1 molecule of a complex based on three magnesium centres 
and some solvent. The latter was (very) evidently hexane, but it was 
ultimately treated using the Olex-2 solvent mask algorithm, as it would 
have involved considerable disorder modelling. The latter, seen in the 
context of extensive disorder within the complex, would have resulted 
in the application of considerable additional restraints to the model - 
thereby risking over-paramaterisation. Allowance has been made, in the 
formula as presented, for the presence of six hexanes per unit cell, 
despite solvent address in the refinement.
2-component disorder modelling in a 58:42 ratio, was effected for the 
entire Dipp moiety attached to N8, and the phenyl groups bonded to Si1 
and Si2. The phenyl attached to Si3 was treated for 55:45 disorder and 
the isopropyl carbons C131 and C132 were modelled to take account of 
65:35 disorder. Distance and ADPs restraints were applied in 
disordered regions, to assist convergence.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2-C49 \\sim Si2-C49A
 with sigma of 0.02
 C49-C54 \\sim C49A-C54A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 Si2-C54 \\sim Si2-C54A
 with sigma of 0.04
 Si2-C50 \\sim Si2-C50A
 with sigma of 0.04
 C49-C53 \\sim C49A-C53A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C54-C50 \\sim C54A-C50A
 with sigma of 0.04
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 Si1-C40 \\sim Si1-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C40-C45 \\sim C40A-C45A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 Si1-C41 \\sim Si1-C41A
 with sigma of 0.04
 Si1-C45 \\sim Si1-C45A
 with sigma of 0.04
 C40-C44 \\sim C40A-C44A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C41-C45 \\sim C41A-C45A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 N8-C91 \\sim N8-C91A
 with sigma of 0.02
 C91-C92 \\sim C91A-C92A
 with sigma of 0.02
 C91-C96 \\sim C91A-C96A
 with sigma of 0.02
 C92-C100 \\sim C92A-C1A
 with sigma of 0.02
 C92-C93 \\sim C92A-C93A
 with sigma of 0.02
 C100-C102 \\sim C1A-C1B
 with sigma of 0.02
 C100-C101 \\sim C1A-C1C
 with sigma of 0.02
 C93-C94 \\sim C93A-C94A
 with sigma of 0.02
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C96-C95 \\sim C96A-C95A
 with sigma of 0.02
 C94-C95 \\sim C94A-C95A
 with sigma of 0.02
 C97-C99 \\sim C97A-C99A
 with sigma of 0.02
 C97-C98 \\sim C97A-C98A
 with sigma of 0.02
 N8-C92 \\sim N8-C92A
 with sigma of 0.04
 N8-C96 \\sim N8-C96A
 with sigma of 0.04
 C91-C100 \\sim C91A-C1A
 with sigma of 0.04
 C91-C93 \\sim C91A-C93A
 with sigma of 0.04
 C91-C97 \\sim C91A-C97A
 with sigma of 0.04
 C91-C95 \\sim C91A-C95A
 with sigma of 0.04
 C92-C96 \\sim C92A-C96A
 with sigma of 0.04
 C92-C94 \\sim C92A-C94A
 with sigma of 0.04
 C92-C102 \\sim C92A-C1B
 with sigma of 0.04
 C92-C101 \\sim C92A-C1C
 with sigma of 0.04
 C100-C93 \\sim C1A-C93A
 with sigma of 0.04
 C93-C95 \\sim C93A-C95A
 with sigma of 0.04
 C96-C94 \\sim C96A-C94A
 with sigma of 0.04
 C96-C99 \\sim C96A-C99A
 with sigma of 0.04
 C96-C98 \\sim C96A-C98A
 with sigma of 0.04
 C102-C101 \\sim C1B-C1C
 with sigma of 0.04
 C97-C95 \\sim C97A-C95A
 with sigma of 0.04
 C99-C98 \\sim C99A-C98A
 with sigma of 0.04
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C64-C65 \\sim C64A-C65A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 Si3-C62 \\sim Si3-C62A
 with sigma of 0.04
 Si3-C66 \\sim Si3-C66A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C62-C66 \\sim C62A-C66A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C130-C132 \\sim C130-C1E
 with sigma of 0.02
 C130-C131 \\sim C130-C1D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C54: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim
C99 \\sim C100 \\sim C101 \\sim C102: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
C131 \\sim C132 \\sim C1D \\sim C1E: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C62A \\sim C62 \\sim C61 \\sim C66A \\sim C65A \\sim C65 \\sim C63 \\sim C63A
\\sim C64A \\sim C64 \\sim C66: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C1B \\sim C1A \\sim C1C \\sim C92A \\sim C93A \\sim C94A \\sim C91A \\sim C96A
\\sim C95A \\sim C97A \\sim C99A \\sim C98A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H130(0.65) H13D(0.35) C40(0.58) C41(0.58) H41(0.58) C42(0.58)
 H42(0.58) C43(0.58) H43(0.58) C44(0.58) H44(0.58) C45(0.58) H45(0.58)
 C49(0.58) C54(0.58) H54(0.58) C53(0.58) H53(0.58) C52(0.58) H52(0.58)
 C51(0.58) H51(0.58) C50(0.58) H50(0.58) C62(0.55) H62(0.55) C63(0.55)
 H63(0.55) C64(0.55) H64(0.55) C65(0.55) H65(0.55) C66(0.55) H66(0.55)
 C91(0.58) C92(0.58) C93(0.58) H93(0.58) C94(0.58) H94(0.58) C95(0.58)
 H95(0.58) C96(0.58) C97(0.58) H97(0.58) C98(0.58) H98A(0.58) H98B(0.58)
 H98C(0.58) C99(0.58) H99A(0.58) H99B(0.58) H99C(0.58) C100(0.58) H100(0.58)
 C101(0.58) H10J(0.58) H10K(0.58) H10L(0.58) C102(0.58) H10M(0.58) H10N(0.58)
 H10O(0.58) C131(0.65) H13K(0.65) H13L(0.65) H13M(0.65) C132(0.65) H13N(0.65)
 H13O(0.65) H13P(0.65) C1A(0.42) H1AA(0.42) C1B(0.42) H1BA(0.42) H1BB(0.42)
 H1BC(0.42) C1C(0.42) H1CA(0.42) H1CB(0.42) H1CC(0.42) C1D(0.35) H1DA(0.35)
 H1DB(0.35) H1DC(0.35) C1E(0.35) H1EA(0.35) H1EB(0.35) H1EC(0.35) C40A(0.42)
 C41A(0.42) H41A(0.42) C42A(0.42) H42A(0.42) C43A(0.42) H43A(0.42) C44A(0.42)
 H44A(0.42) C45A(0.42) H45A(0.42) C49A(0.42) C50A(0.42) H50A(0.42) C51A(0.42)
 H51A(0.42) C52A(0.42) H52A(0.42) C53A(0.42) H53A(0.42) C54A(0.42) H54A(0.42)
 C62A(0.45) H62A(0.45) C63A(0.45) H63A(0.45) C64A(0.45) H64A(0.45) C65A(0.45)
 H65A(0.45) C66A(0.45) H66A(0.45) C91A(0.42) C92A(0.42) C93A(0.42) H93A(0.42)
 C94A(0.42) H94A(0.42) C95A(0.42) H95A(0.42) C96A(0.42) C97A(0.42) H97A(0.42)
 C98A(0.42) H98D(0.42) H98E(0.42) H98F(0.42) C99A(0.42) H99D(0.42) H99E(0.42)
 H99F(0.42)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C12(H12), C15(H15), C24(H24), C27(H27), C31(H31), C35(H35), C55(H55),
 C67(H67), C71(H71), C76(H76), C85(H85), C88(H88), C104(H104), C109(H109),
 C118(H118), C121(H121), C130(H130), C130(H13D), C133(H133), C97(H97),
 C100(H100), C1A(H1AA), C97A(H97A)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C81(H81), C82(H82),
 C83(H83), C114(H114), C115(H115), C116(H116), C126(H126), C127(H127),
 C128(H128), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C54(H54),
 C53(H53), C52(H52), C51(H51), C50(H50), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C93(H93), C94(H94), C95(H95), C41A(H41A), C42A(H42A), C43A(H43A),
 C44A(H44A), C45A(H45A), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A),
 C54A(H54A), C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A),
 C93A(H93A), C94A(H94A), C95A(H95A)
5.c Fitted hexagon refined as free rotating group:
 C49(C54,C53,C52,C51,C50), C91A(C92A,C93A,C94A,C95A,C96A)
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), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C105(H10A,H10B,H10C),
 C106(H10D,H10E,H10F), C107(H10G,H10H,H10I), C111(H11A,H11B,H11C), C119(H11D,
 H11E,H11F), C120(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C134(H13E,H13F,H13G), C135(H13H,H13I,H13J), C98(H98A,H98B,H98C), C99(H99A,H99B,
 H99C), C101(H10J,H10K,H10L), C102(H10M,H10N,H10O), C131(H13K,H13L,H13M),
 C132(H13N,H13O,H13P), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C98A(H98D,H98E,H98F), C99A(H99D,H99E,H99F)
;
_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 0.36703(3) 0.18853(2) 0.42196(2) 0.04142(12) Uani 1 1 d D . . . .
Si2 Si 0.62663(4) 0.08786(2) 0.32335(3) 0.04556(12) Uani 1 1 d D . . . .
Si3 Si 0.36327(3) -0.09065(2) 0.41216(2) 0.04055(11) Uani 1 1 d D . . . .
Mg1 Mg 0.51251(4) 0.23768(2) 0.52870(2) 0.03361(12) Uani 1 1 d . . . . .
Mg2 Mg 0.48868(4) 0.25918(2) 0.27308(2) 0.03660(13) Uani 1 1 d . . . . .
Mg3 Mg 0.51075(4) 0.02099(2) 0.24709(3) 0.03582(13) Uani 1 1 d . . . . .
O1 O 0.61703(7) 0.27760(5) 0.53022(5) 0.0349(2) Uani 1 1 d . . . . .
O2 O 0.48298(9) 0.23586(6) 0.45703(6) 0.0484(3) Uani 1 1 d . . . . .
O3 O 0.51748(10) 0.18181(6) 0.27509(6) 0.0525(3) Uani 1 1 d . . . . .
O4 O 0.47878(9) -0.05090(6) 0.32068(6) 0.0485(3) Uani 1 1 d . . . . .
O5 O 0.61580(7) 0.02463(5) 0.19693(5) 0.0387(3) Uani 1 1 d . . . . .
O6 O 0.38409(8) 0.30678(5) 0.23738(5) 0.0385(3) Uani 1 1 d . . . . .
N1 N 0.62871(9) 0.41658(6) 0.59605(6) 0.0328(3) Uani 1 1 d . . . . .
N2 N 0.77252(9) 0.39323(7) 0.50000(7) 0.0377(3) Uani 1 1 d . . . . .
N3 N 0.49641(8) 0.32816(6) 0.52114(6) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.50950(10) 0.26108(6) 0.35431(6) 0.0399(3) Uani 1 1 d . . . . .
N5 N 0.48951(10) 0.10541(7) 0.24882(7) 0.0421(3) Uani 1 1 d . . . . .
N6 N 0.50691(10) -0.15427(6) 0.38988(6) 0.0375(3) Uani 1 1 d . . . . .
N7 N 0.49613(9) 0.00929(6) 0.16875(6) 0.0352(3) Uani 1 1 d . . . . .
N8 N 0.77442(10) 0.00369(8) 0.09625(8) 0.0497(4) Uani 1 1 d D . . . .
N9 N 0.61137(9) 0.08176(6) -0.00143(7) 0.0380(3) Uani 1 1 d . . . . .
N10 N 0.50412(9) 0.33455(6) 0.18267(6) 0.0358(3) Uani 1 1 d . . . . .
N11 N 0.38311(9) 0.50291(6) 0.08248(6) 0.0336(3) Uani 1 1 d . . . . .
N12 N 0.22667(10) 0.40143(7) 0.13475(7) 0.0407(3) Uani 1 1 d . . . . .
C1 C 0.67302(12) 0.30537(8) 0.63109(8) 0.0407(4) Uani 1 1 d . . . . .
H1A H 0.6815 0.3045 0.6700 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.7241 0.2953 0.6149 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.6327 0.2749 0.6376 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.64316(10) 0.36988(7) 0.58546(7) 0.0306(3) Uani 1 1 d . . . . .
C3 C 0.62659(10) 0.38144(7) 0.52019(7) 0.0298(3) Uani 1 1 d . . . . .
H3 H 0.5938 0.4207 0.5002 0.036 Uiso 1 1 calc R . . . .
C4 C 0.70522(10) 0.38926(7) 0.47935(8) 0.0342(3) Uani 1 1 d . . . . .
C5 C 0.69459(12) 0.39397(9) 0.41642(8) 0.0433(4) Uani 1 1 d . . . . .
H5A H 0.7427 0.4122 0.3895 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.6470 0.4201 0.3984 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.6873 0.3525 0.4212 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.84780(11) 0.40250(9) 0.46275(9) 0.0422(4) Uani 1 1 d . . . . .
C7 C 0.88885(12) 0.35176(10) 0.45889(10) 0.0514(5) Uani 1 1 d . . . . .
C8 C 0.96356(13) 0.36328(12) 0.42369(11) 0.0608(6) Uani 1 1 d . . . . .
H8 H 0.9917 0.3304 0.4200 0.073 Uiso 1 1 calc R . . . .
C9 C 0.99639(13) 0.42275(12) 0.39429(11) 0.0621(6) Uani 1 1 d . . . . .
H9 H 1.0463 0.4296 0.3710 0.074 Uiso 1 1 calc R . . . .
C10 C 0.95586(13) 0.47164(11) 0.39919(10) 0.0548(5) Uani 1 1 d . . . . .
H10 H 0.9787 0.5115 0.3789 0.066 Uiso 1 1 calc R . . . .
C11 C 0.88139(12) 0.46315(9) 0.43374(9) 0.0454(4) Uani 1 1 d . . . . .
C12 C 0.83584(13) 0.51816(9) 0.43747(10) 0.0499(5) Uani 1 1 d . . . . .
H12 H 0.8028 0.5010 0.4771 0.060 Uiso 1 1 calc R . . . .
C13 C 0.77679(15) 0.54960(11) 0.38532(11) 0.0648(6) Uani 1 1 d . . . . .
H13A H 0.8071 0.5644 0.3457 0.097 Uiso 1 1 calc GR . . . .
H13B H 0.7489 0.5847 0.3878 0.097 Uiso 1 1 calc GR . . . .
H13C H 0.7370 0.5196 0.3895 0.097 Uiso 1 1 calc GR . . . .
C14 C 0.89279(16) 0.56711(12) 0.43663(13) 0.0724(7) Uani 1 1 d . . . . .
H14A H 0.9336 0.5461 0.4668 0.109 Uiso 1 1 calc GR . . . .
H14B H 0.8609 0.5962 0.4468 0.109 Uiso 1 1 calc GR . . . .
H14C H 0.9195 0.5898 0.3958 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.85584(15) 0.28530(11) 0.49435(14) 0.0716(7) Uani 1 1 d . . . . .
H15 H 0.7964 0.2890 0.5026 0.086 Uiso 1 1 calc R . . . .
C16 C 0.8679(2) 0.24849(17) 0.4577(2) 0.1368(18) Uani 1 1 d . . . . .
H16A H 0.8450 0.2725 0.4176 0.205 Uiso 1 1 calc GR . . . .
H16B H 0.8407 0.2088 0.4803 0.205 Uiso 1 1 calc GR . . . .
H16C H 0.9258 0.2410 0.4520 0.205 Uiso 1 1 calc GR . . . .
C17 C 0.8947(2) 0.25075(16) 0.55705(18) 0.1260(15) Uani 1 1 d . . . . .
H17A H 0.9530 0.2458 0.5505 0.189 Uiso 1 1 calc GR . . . .
H17B H 0.8708 0.2099 0.5810 0.189 Uiso 1 1 calc GR . . . .
H17C H 0.8849 0.2747 0.5792 0.189 Uiso 1 1 calc GR . . . .
C18 C 0.64281(11) 0.41133(7) 0.65551(7) 0.0340(3) Uani 1 1 d . . . . .
C19 C 0.57327(11) 0.41358(7) 0.69235(8) 0.0355(4) Uani 1 1 d . . . . .
C20 C 0.58613(12) 0.41238(8) 0.74889(8) 0.0410(4) Uani 1 1 d . . . . .
H20 H 0.5408 0.4136 0.7741 0.049 Uiso 1 1 calc R . . . .
C21 C 0.66417(13) 0.40948(8) 0.76823(8) 0.0444(4) Uani 1 1 d . . . . .
H21 H 0.6714 0.4078 0.8065 0.053 Uiso 1 1 calc R . . . .
C22 C 0.73158(13) 0.40911(9) 0.73062(9) 0.0477(4) Uani 1 1 d . . . . .
H22 H 0.7843 0.4077 0.7437 0.057 Uiso 1 1 calc R . . . .
C23 C 0.72260(12) 0.41076(9) 0.67354(9) 0.0425(4) Uani 1 1 d . . . . .
C24 C 0.79870(13) 0.41542(12) 0.63143(11) 0.0601(6) Uani 1 1 d . . . . .
H24 H 0.7814 0.4099 0.5967 0.072 Uiso 1 1 calc R . . . .
C25 C 0.83271(17) 0.48200(15) 0.60422(13) 0.0857(9) Uani 1 1 d . . . . .
H25A H 0.7907 0.5126 0.5821 0.129 Uiso 1 1 calc GR . . . .
H25B H 0.8794 0.4862 0.5761 0.129 Uiso 1 1 calc GR . . . .
H25C H 0.8492 0.4889 0.6375 0.129 Uiso 1 1 calc GR . . . .
C26 C 0.86408(17) 0.36516(18) 0.66412(16) 0.1005(11) Uani 1 1 d . . . . .
H26A H 0.8863 0.3722 0.6956 0.151 Uiso 1 1 calc GR . . . .
H26B H 0.9074 0.3672 0.6342 0.151 Uiso 1 1 calc GR . . . .
H26C H 0.8399 0.3242 0.6832 0.151 Uiso 1 1 calc GR . . . .
C27 C 0.48788(12) 0.41511(8) 0.67143(8) 0.0412(4) Uani 1 1 d . . . . .
H27 H 0.4898 0.4412 0.6259 0.049 Uiso 1 1 calc R . . . .
C28 C 0.42247(13) 0.44460(11) 0.69880(10) 0.0546(5) Uani 1 1 d . . . . .
H28A H 0.4144 0.4175 0.7429 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.3715 0.4498 0.6792 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.4404 0.4850 0.6914 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.46183(13) 0.34950(10) 0.68609(10) 0.0512(5) Uani 1 1 d . . . . .
H29A H 0.5016 0.3320 0.6670 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.4088 0.3523 0.6701 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.4587 0.3228 0.7305 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.57585(10) 0.32809(7) 0.52323(7) 0.0298(3) Uani 1 1 d . . . . .
C31 C 0.44296(11) 0.38377(8) 0.50695(9) 0.0404(4) Uani 1 1 d . . . . .
H31 H 0.4658 0.4093 0.5235 0.049 Uiso 1 1 calc R . . . .
C32 C 0.43807(14) 0.42271(9) 0.43706(10) 0.0555(5) Uani 1 1 d . . . . .
H32A H 0.4923 0.4356 0.4181 0.083 Uiso 1 1 calc GR . . . .
H32B H 0.4034 0.4594 0.4278 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.4153 0.3979 0.4208 0.083 Uiso 1 1 calc GR . . . .
C33 C 0.35724(12) 0.36265(10) 0.53733(10) 0.0537(5) Uani 1 1 d . . . . .
H33A H 0.3344 0.3382 0.5207 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.3224 0.3991 0.5288 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.3609 0.3373 0.5816 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.46607(12) 0.23373(7) 0.40718(8) 0.0377(4) Uani 1 1 d . . . . .
C35 C 0.58082(14) 0.29923(9) 0.35059(9) 0.0489(5) Uani 1 1 d . . . . .
H35 H 0.5906 0.2921 0.3927 0.059 Uiso 1 1 calc R . . . .
C36 C 0.55907(15) 0.36871(9) 0.31009(10) 0.0563(5) Uani 1 1 d . . . . .
H36A H 0.5473 0.3758 0.2692 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.6047 0.3939 0.3068 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.5115 0.3802 0.3287 0.084 Uiso 1 1 calc GR . . . .
C37 C 0.65658(15) 0.27856(11) 0.32481(12) 0.0654(6) Uani 1 1 d . . . . .
H37A H 0.6678 0.2345 0.3513 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.7028 0.3026 0.3231 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.6475 0.2855 0.2835 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.33640(14) 0.17474(9) 0.35771(9) 0.0510(5) Uani 1 1 d . . . . .
H38A H 0.3269 0.2146 0.3216 0.076 Uiso 1 1 calc GR . . . .
H38B H 0.2868 0.1509 0.3706 0.076 Uiso 1 1 calc GR . . . .
H38C H 0.3797 0.1516 0.3477 0.076 Uiso 1 1 calc GR . . . .
C39 C 0.38206(17) 0.11085(9) 0.49225(9) 0.0610(6) Uani 1 1 d . . . . .
H39A H 0.4229 0.0861 0.4823 0.092 Uiso 1 1 calc GR . . . .
H39B H 0.3309 0.0889 0.5054 0.092 Uiso 1 1 calc GR . . . .
H39C H 0.4001 0.1174 0.5253 0.092 Uiso 1 1 calc GR . . . .
C46 C 0.53256(12) 0.12781(8) 0.27683(8) 0.0392(4) Uani 1 1 d . . . . .
C47 C 0.6040(2) 0.08291(12) 0.40139(11) 0.0803(9) Uani 1 1 d . . . . .
H47A H 0.5844 0.1234 0.3964 0.120 Uiso 1 1 calc GR . . . .
H47B H 0.6533 0.0707 0.4240 0.120 Uiso 1 1 calc GR . . . .
H47C H 0.5625 0.0521 0.4241 0.120 Uiso 1 1 calc GR . . . .
C48 C 0.65384(13) 0.00766(8) 0.33340(9) 0.0472(4) Uani 1 1 d . . . . .
H48A H 0.6083 -0.0197 0.3542 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.7013 -0.0087 0.3580 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.6661 0.0100 0.2932 0.071 Uiso 1 1 calc GR . . . .
C55 C 0.42116(15) 0.14557(10) 0.21118(10) 0.0575(6) Uani 1 1 d . . . . .
H55 H 0.4119 0.1816 0.2194 0.069 Uiso 1 1 calc R . . . .
C56 C 0.44573(17) 0.17010(10) 0.14232(10) 0.0647(6) Uani 1 1 d . . . . .
H56A H 0.4932 0.1961 0.1314 0.097 Uiso 1 1 calc GR . . . .
H56B H 0.4009 0.1947 0.1178 0.097 Uiso 1 1 calc GR . . . .
H56C H 0.4587 0.1351 0.1343 0.097 Uiso 1 1 calc GR . . . .
C57 C 0.34406(15) 0.10823(14) 0.23023(12) 0.0757(7) Uani 1 1 d . . . . .
H57A H 0.3538 0.0709 0.2257 0.114 Uiso 1 1 calc GR . . . .
H57B H 0.3007 0.1334 0.2042 0.114 Uiso 1 1 calc GR . . . .
H57C H 0.3282 0.0965 0.2730 0.114 Uiso 1 1 calc GR . . . .
C58 C 0.46289(11) -0.10187(7) 0.37163(8) 0.0364(4) Uani 1 1 d . . . . .
C59 C 0.37272(17) -0.01522(9) 0.41504(10) 0.0610(6) Uani 1 1 d . . . . .
H59A H 0.4133 -0.0206 0.4439 0.092 Uiso 1 1 calc GR . . . .
H59B H 0.3205 -0.0038 0.4285 0.092 Uiso 1 1 calc GR . . . .
H59C H 0.3893 0.0175 0.3742 0.092 Uiso 1 1 calc GR . . . .
C60 C 0.33944(13) -0.15539(8) 0.49239(9) 0.0462(4) Uani 1 1 d . . . . .
H60A H 0.3295 -0.1934 0.4905 0.069 Uiso 1 1 calc GR . . . .
H60B H 0.2912 -0.1439 0.5104 0.069 Uiso 1 1 calc GR . . . .
H60C H 0.3853 -0.1623 0.5177 0.069 Uiso 1 1 calc GR . . . .
C61 C 0.28346(13) -0.08573(10) 0.35850(10) 0.0509(5) Uani 1 1 d . U . . .
C67 C 0.57668(13) -0.15566(8) 0.34702(9) 0.0456(4) Uani 1 1 d . . . . .
H67 H 0.5843 -0.1129 0.3124 0.055 Uiso 1 1 calc R . . . .
C68 C 0.55431(15) -0.19866(9) 0.32081(9) 0.0533(5) Uani 1 1 d . . . . .
H68A H 0.5453 -0.2405 0.3544 0.080 Uiso 1 1 calc GR . . . .
H68B H 0.5986 -0.1999 0.2930 0.080 Uiso 1 1 calc GR . . . .
H68C H 0.5050 -0.1827 0.2985 0.080 Uiso 1 1 calc GR . . . .
C69 C 0.65462(14) -0.17730(11) 0.38194(12) 0.0630(6) Uani 1 1 d . . . . .
H69A H 0.6671 -0.1482 0.3966 0.095 Uiso 1 1 calc GR . . . .
H69B H 0.6993 -0.1789 0.3546 0.095 Uiso 1 1 calc GR . . . .
H69C H 0.6471 -0.2186 0.4169 0.095 Uiso 1 1 calc GR . . . .
C70 C 0.57553(11) 0.01419(7) 0.15886(8) 0.0344(3) Uani 1 1 d . . . . .
C71 C 0.44410(12) -0.00933(8) 0.13380(9) 0.0416(4) Uani 1 1 d . . . . .
H71 H 0.4697 0.0041 0.0918 0.050 Uiso 1 1 calc R . . . .
C72 C 0.35984(13) 0.02264(10) 0.12853(11) 0.0561(5) Uani 1 1 d . . . . .
H72A H 0.3336 0.0083 0.1695 0.084 Uiso 1 1 calc GR . . . .
H72B H 0.3266 0.0122 0.1039 0.084 Uiso 1 1 calc GR . . . .
H72C H 0.3660 0.0676 0.1089 0.084 Uiso 1 1 calc GR . . . .
C73 C 0.43706(14) -0.08081(9) 0.16739(10) 0.0512(5) Uani 1 1 d . . . . .
H73A H 0.4909 -0.1000 0.1693 0.077 Uiso 1 1 calc GR . . . .
H73B H 0.4024 -0.0932 0.1451 0.077 Uiso 1 1 calc GR . . . .
H73C H 0.4135 -0.0943 0.2090 0.077 Uiso 1 1 calc GR . . . .
C74 C 0.70321(13) -0.08618(9) 0.18437(10) 0.0561(5) Uani 1 1 d . . . . .
H74A H 0.7467 -0.1134 0.1812 0.084 Uiso 1 1 calc GR . . . .
H74B H 0.6509 -0.1042 0.1873 0.084 Uiso 1 1 calc GR . . . .
H74C H 0.7089 -0.0816 0.2209 0.084 Uiso 1 1 calc GR . . . .
C75 C 0.70816(12) -0.02238(9) 0.12736(9) 0.0425(4) Uani 1 1 d . . . . .
C76 C 0.62643(11) 0.01080(7) 0.10514(8) 0.0356(4) Uani 1 1 d . . . . .
H76 H 0.5963 -0.0150 0.0925 0.043 Uiso 1 1 calc R . . . .
C77 C 0.63278(11) 0.07625(7) 0.04979(8) 0.0358(4) Uani 1 1 d . . . . .
C78 C 0.65961(14) 0.12913(8) 0.06037(9) 0.0491(5) Uani 1 1 d . . . . .
H78A H 0.6696 0.1660 0.0209 0.074 Uiso 1 1 calc GR . . . .
H78B H 0.7093 0.1166 0.0826 0.074 Uiso 1 1 calc GR . . . .
H78C H 0.6171 0.1386 0.0844 0.074 Uiso 1 1 calc GR . . . .
C79 C 0.61022(12) 0.14143(8) -0.05667(8) 0.0400(4) Uani 1 1 d . . . . .
C80 C 0.68211(13) 0.16356(9) -0.09520(9) 0.0477(4) Uani 1 1 d . . . . .
C81 C 0.67520(15) 0.21714(9) -0.15322(9) 0.0557(5) Uani 1 1 d . . . . .
H81 H 0.7221 0.2328 -0.1795 0.067 Uiso 1 1 calc R . . . .
C82 C 0.60092(17) 0.24689(9) -0.17196(10) 0.0588(6) Uani 1 1 d . . . . .
H82 H 0.5973 0.2816 -0.2114 0.071 Uiso 1 1 calc R . . . .
C83 C 0.53087(15) 0.22570(9) -0.13265(9) 0.0534(5) Uani 1 1 d . . . . .
H83 H 0.4807 0.2470 -0.1455 0.064 Uiso 1 1 calc R . . . .
C84 C 0.53439(13) 0.17293(8) -0.07408(9) 0.0429(4) Uani 1 1 d . . . . .
C85 C 0.45802(13) 0.14815(9) -0.03072(9) 0.0480(4) Uani 1 1 d . . . . .
H85 H 0.4764 0.1258 0.0120 0.058 Uiso 1 1 calc R . . . .
C86 C 0.41766(16) 0.09967(11) -0.04311(11) 0.0632(6) Uani 1 1 d . . . . .
H86A H 0.3966 0.1203 -0.0840 0.095 Uiso 1 1 calc GR . . . .
H86B H 0.3732 0.0804 -0.0125 0.095 Uiso 1 1 calc GR . . . .
H86C H 0.4578 0.0678 -0.0406 0.095 Uiso 1 1 calc GR . . . .
C87 C 0.39657(17) 0.19962(11) -0.03355(13) 0.0743(7) Uani 1 1 d . . . . .
H87A H 0.4244 0.2302 -0.0275 0.111 Uiso 1 1 calc GR . . . .
H87B H 0.3536 0.1811 -0.0014 0.111 Uiso 1 1 calc GR . . . .
H87C H 0.3730 0.2199 -0.0736 0.111 Uiso 1 1 calc GR . . . .
C88 C 0.76446(15) 0.13086(12) -0.07649(11) 0.0640(6) Uani 1 1 d . . . . .
H88 H 0.7570 0.0971 -0.0334 0.077 Uiso 1 1 calc R . . . .
C89 C 0.8305(2) 0.17368(18) -0.07744(19) 0.1111(12) Uani 1 1 d . . . . .
H89A H 0.8428 0.2053 -0.1197 0.167 Uiso 1 1 calc GR . . . .
H89B H 0.8794 0.1490 -0.0604 0.167 Uiso 1 1 calc GR . . . .
H89C H 0.8108 0.1937 -0.0528 0.167 Uiso 1 1 calc GR . . . .
C90 C 0.79350(19) 0.10010(17) -0.1157(2) 0.1093(12) Uani 1 1 d . . . . .
H90A H 0.7532 0.0708 -0.1122 0.164 Uiso 1 1 calc GR . . . .
H90B H 0.8449 0.0780 -0.1014 0.164 Uiso 1 1 calc GR . . . .
H90C H 0.8010 0.1318 -0.1585 0.164 Uiso 1 1 calc GR . . . .
C103 C 0.42457(11) 0.34244(7) 0.18516(7) 0.0344(4) Uani 1 1 d . . . . .
C104 C 0.55530(12) 0.36742(8) 0.12455(8) 0.0407(4) Uani 1 1 d . . . . .
H104 H 0.5287 0.4081 0.0977 0.049 Uiso 1 1 calc R . . . .
C105 C 0.63923(13) 0.37921(10) 0.13945(10) 0.0558(5) Uani 1 1 d . . . . .
H10A H 0.6327 0.4033 0.1617 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.6719 0.4023 0.1013 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.6663 0.3395 0.1648 0.084 Uiso 1 1 calc GR . . . .
C106 C 0.56248(14) 0.32753(9) 0.09112(9) 0.0524(5) Uani 1 1 d . . . . .
H10D H 0.5889 0.2877 0.1170 0.079 Uiso 1 1 calc GR . . . .
H10E H 0.5946 0.3493 0.0525 0.079 Uiso 1 1 calc GR . . . .
H10F H 0.5084 0.3204 0.0827 0.079 Uiso 1 1 calc GR . . . .
C107 C 0.28683(14) 0.30393(9) 0.13619(11) 0.0549(5) Uani 1 1 d . . . . .
H10G H 0.3053 0.2711 0.1752 0.082 Uiso 1 1 calc GR . . . .
H10H H 0.3225 0.3048 0.1025 0.082 Uiso 1 1 calc GR . . . .
H10I H 0.2316 0.2959 0.1311 0.082 Uiso 1 1 calc GR . . . .
C108 C 0.28855(12) 0.36660(8) 0.13580(8) 0.0383(4) Uani 1 1 d . . . . .
C109 C 0.37337(11) 0.39123(7) 0.13271(7) 0.0333(3) Uani 1 1 d . . . . .
H109 H 0.4015 0.3982 0.0930 0.040 Uiso 1 1 calc R . . . .
C110 C 0.36969(10) 0.45411(7) 0.13410(7) 0.0334(3) Uani 1 1 d . . . . .
C111 C 0.35396(13) 0.45166(8) 0.19666(8) 0.0432(4) Uani 1 1 d . . . . .
H11A H 0.4041 0.4399 0.2183 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.3127 0.4211 0.2206 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.3351 0.4925 0.1910 0.065 Uiso 1 1 calc GR . . . .
C112 C 0.38422(11) 0.56363(7) 0.07972(7) 0.0344(3) Uani 1 1 d . . . . .
C113 C 0.31413(12) 0.60343(8) 0.06199(8) 0.0412(4) Uani 1 1 d . . . . .
C114 C 0.31919(14) 0.66364(8) 0.05583(8) 0.0483(5) Uani 1 1 d . . . . .
H114 H 0.2730 0.6905 0.0449 0.058 Uiso 1 1 calc R . . . .
C115 C 0.39116(15) 0.68445(8) 0.06556(9) 0.0517(5) Uani 1 1 d . . . . .
H115 H 0.3932 0.7248 0.0614 0.062 Uiso 1 1 calc R . . . .
C116 C 0.45994(14) 0.64524(8) 0.08148(8) 0.0474(5) Uani 1 1 d . . . . .
H116 H 0.5084 0.6598 0.0876 0.057 Uiso 1 1 calc R . . . .
C117 C 0.45876(12) 0.58423(8) 0.08871(7) 0.0383(4) Uani 1 1 d . . . . .
C118 C 0.53625(12) 0.54285(9) 0.10131(8) 0.0413(4) Uani 1 1 d . . . . .
H118 H 0.5193 0.4988 0.1255 0.050 Uiso 1 1 calc R . . . .
C119 C 0.59845(16) 0.55394(14) 0.13858(13) 0.0752(7) Uani 1 1 d . . . . .
H11D H 0.6171 0.5966 0.1157 0.113 Uiso 1 1 calc GR . . . .
H11E H 0.6446 0.5251 0.1455 0.113 Uiso 1 1 calc GR . . . .
H11F H 0.5728 0.5471 0.1780 0.113 Uiso 1 1 calc GR . . . .
C120 C 0.57753(14) 0.55087(10) 0.03961(9) 0.0540(5) Uani 1 1 d . . . . .
H12A H 0.5390 0.5412 0.0175 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.6246 0.5227 0.0478 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.5948 0.5937 0.0147 0.081 Uiso 1 1 calc GR . . . .
C121 C 0.23522(13) 0.58152(10) 0.05026(11) 0.0545(5) Uani 1 1 d . . . . .
H121 H 0.2497 0.5459 0.0421 0.065 Uiso 1 1 calc R . . . .
C122 C 0.17522(17) 0.55790(15) 0.10651(15) 0.0921(9) Uani 1 1 d . . . . .
H12D H 0.1996 0.5225 0.1410 0.138 Uiso 1 1 calc GR . . . .
H12E H 0.1257 0.5450 0.0970 0.138 Uiso 1 1 calc GR . . . .
H12F H 0.1622 0.5911 0.1173 0.138 Uiso 1 1 calc GR . . . .
C123 C 0.19370(17) 0.63302(12) -0.00764(14) 0.0775(7) Uani 1 1 d . . . . .
H12G H 0.1743 0.6671 0.0003 0.116 Uiso 1 1 calc GR . . . .
H12H H 0.1480 0.6155 -0.0164 0.116 Uiso 1 1 calc GR . . . .
H12I H 0.2329 0.6485 -0.0428 0.116 Uiso 1 1 calc GR . . . .
C124 C 0.14531(13) 0.38335(8) 0.13360(10) 0.0477(4) Uani 1 1 d . . . . .
C125 C 0.11427(14) 0.39719(10) 0.07625(11) 0.0574(5) Uani 1 1 d . . . . .
C126 C 0.03172(16) 0.38476(12) 0.07666(13) 0.0734(7) Uani 1 1 d . . . . .
H126 H 0.0095 0.3933 0.0393 0.088 Uiso 1 1 calc R . . . .
C127 C -0.01775(16) 0.36026(13) 0.13049(15) 0.0789(8) Uani 1 1 d . . . . .
H127 H -0.0730 0.3531 0.1293 0.095 Uiso 1 1 calc R . . . .
C128 C 0.01446(16) 0.34621(13) 0.18628(14) 0.0750(7) Uani 1 1 d . . . . .
H128 H -0.0194 0.3288 0.2227 0.090 Uiso 1 1 calc R . . . .
C129 C 0.09617(14) 0.35736(10) 0.18952(11) 0.0563(5) Uani 1 1 d . . . . .
C130 C 0.13195(16) 0.34406(12) 0.25045(11) 0.0650(6) Uani 1 1 d D . . . .
H130 H 0.1912 0.3357 0.2466 0.078 Uiso 0.65 1 calc R . P A 1
H13D H 0.1890 0.3583 0.2412 0.078 Uiso 0.35 1 calc R . P B 2
C133 C 0.16638(17) 0.42576(12) 0.01538(11) 0.0714(7) Uani 1 1 d . . . . .
H133 H 0.2218 0.4311 0.0251 0.086 Uiso 1 1 calc R . . . .
C134 C 0.1748(2) 0.38302(15) -0.01520(14) 0.0939(9) Uani 1 1 d . . . . .
H13E H 0.1941 0.3418 0.0143 0.141 Uiso 1 1 calc GR . . . .
H13F H 0.2135 0.4006 -0.0507 0.141 Uiso 1 1 calc GR . . . .
H13G H 0.1221 0.3797 -0.0285 0.141 Uiso 1 1 calc GR . . . .
C135 C 0.1335(2) 0.49068(13) -0.02996(13) 0.0983(11) Uani 1 1 d . . . . .
H13H H 0.0804 0.4867 -0.0423 0.147 Uiso 1 1 calc GR . . . .
H13I H 0.1708 0.5093 -0.0661 0.147 Uiso 1 1 calc GR . . . .
H13J H 0.1284 0.5170 -0.0101 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.2928(6) 0.2460(3) 0.4327(5) 0.0445(16) Uani 0.58 1 d D U P C 1
C41 C 0.2970(4) 0.3103(3) 0.3920(3) 0.0559(14) Uani 0.58 1 d D U P C 1
H41 H 0.3364 0.3247 0.3589 0.067 Uiso 0.58 1 calc R . P C 1
C42 C 0.2439(4) 0.3539(3) 0.3995(3) 0.0722(16) Uani 0.58 1 d D U P C 1
H42 H 0.2485 0.3968 0.3719 0.087 Uiso 0.58 1 calc R . P C 1
C43 C 0.1838(4) 0.3333(4) 0.4483(4) 0.0735(16) Uani 0.58 1 d D U P C 1
H43 H 0.1493 0.3623 0.4545 0.088 Uiso 0.58 1 calc R . P C 1
C44 C 0.1764(5) 0.2705(4) 0.4868(4) 0.078(2) Uani 0.58 1 d D U P C 1
H44 H 0.1347 0.2561 0.5184 0.094 Uiso 0.58 1 calc R . P C 1
C45 C 0.2305(4) 0.2273(3) 0.4795(3) 0.0661(16) Uani 0.58 1 d D U P C 1
H45 H 0.2247 0.1845 0.5068 0.079 Uiso 0.58 1 calc R . P C 1
C49 C 0.7146(2) 0.1400(2) 0.28931(18) 0.0567(14) Uani 0.58 1 d D U P D 1
C54 C 0.7773(3) 0.1391(2) 0.32552(19) 0.0946(17) Uani 0.58 1 d DG U P D 1
H54 H 0.7736 0.1130 0.3685 0.113 Uiso 0.58 1 calc R . P D 1
C53 C 0.8453(2) 0.1770(3) 0.2975(3) 0.147(3) Uani 0.58 1 d DG . P D 1
H53 H 0.8872 0.1764 0.3217 0.176 Uiso 0.58 1 calc R . P D 1
C52 C 0.8507(3) 0.2160(3) 0.2333(3) 0.131(5) Uani 0.58 1 d DG . P D 1
H52 H 0.8962 0.2414 0.2145 0.157 Uiso 0.58 1 calc R . P D 1
C51 C 0.7880(3) 0.2170(2) 0.1971(2) 0.121(3) Uani 0.58 1 d DG . P D 1
H51 H 0.7916 0.2430 0.1541 0.145 Uiso 0.58 1 calc R . P D 1
C50 C 0.7200(2) 0.1790(2) 0.22508(18) 0.0802(15) Uani 0.58 1 d DG . P D 1
H50 H 0.6781 0.1796 0.2008 0.096 Uiso 0.58 1 calc R . P D 1
C62 C 0.2814(8) -0.1353(4) 0.3429(5) 0.058(2) Uani 0.55 1 d D U P E 1
H62 H 0.3175 -0.1697 0.3615 0.069 Uiso 0.55 1 calc R . P E 1
C63 C 0.2282(7) -0.1347(4) 0.3013(5) 0.070(2) Uani 0.55 1 d D U P E 1
H63 H 0.2252 -0.1696 0.2948 0.084 Uiso 0.55 1 calc R . P E 1
C64 C 0.1795(7) -0.0819(6) 0.2694(6) 0.078(2) Uani 0.55 1 d D U P E 1
H64 H 0.1471 -0.0798 0.2387 0.094 Uiso 0.55 1 calc R . P E 1
C65 C 0.1780(5) -0.0324(4) 0.2822(3) 0.0806(19) Uani 0.55 1 d D U P E 1
H65 H 0.1425 0.0020 0.2622 0.097 Uiso 0.55 1 calc R . P E 1
C66 C 0.2310(5) -0.0342(4) 0.3262(3) 0.0673(17) Uani 0.55 1 d D U P E 1
H66 H 0.2309 0.0002 0.3339 0.081 Uiso 0.55 1 calc R . P E 1
C91 C 0.8509(4) -0.0272(4) 0.1181(3) 0.059(3) Uani 0.58 1 d D U P F 1
C92 C 0.8882(5) -0.0652(4) 0.0945(4) 0.075(3) Uani 0.58 1 d D U P F 1
C93 C 0.9602(6) -0.0978(5) 0.1223(5) 0.098(3) Uani 0.58 1 d D U P F 1
H93 H 0.9865 -0.1248 0.1087 0.118 Uiso 0.58 1 calc R . P F 1
C94 C 0.9923(6) -0.0913(6) 0.1679(5) 0.106(3) Uani 0.58 1 d D U P F 1
H94 H 1.0373 -0.1166 0.1880 0.127 Uiso 0.58 1 calc R . P F 1
C95 C 0.9598(6) -0.0477(5) 0.1856(4) 0.097(3) Uani 0.58 1 d D U P F 1
H95 H 0.9866 -0.0399 0.2135 0.117 Uiso 0.58 1 calc R . P F 1
C96 C 0.8877(5) -0.0158(4) 0.1617(3) 0.0694(18) Uani 0.58 1 d D U P F 1
C97 C 0.8526(5) 0.0351(4) 0.1773(3) 0.0876(19) Uani 0.58 1 d D U P F 1
H97 H 0.7924 0.0328 0.1799 0.105 Uiso 0.58 1 calc R . P F 1
C98 C 0.8777(5) 0.0310(4) 0.2382(3) 0.108(2) Uani 0.58 1 d D U P F 1
H98A H 0.8644 -0.0098 0.2722 0.162 Uiso 0.58 1 calc GR . P F 1
H98B H 0.8485 0.0631 0.2452 0.162 Uiso 0.58 1 calc GR . P F 1
H98C H 0.9359 0.0371 0.2357 0.162 Uiso 0.58 1 calc GR . P F 1
C99 C 0.8761(5) 0.0999(3) 0.1232(3) 0.104(2) Uani 0.58 1 d D U P F 1
H99A H 0.9347 0.1043 0.1205 0.156 Uiso 0.58 1 calc GR . P F 1
H99B H 0.8491 0.1325 0.1304 0.156 Uiso 0.58 1 calc GR . P F 1
H99C H 0.8591 0.1033 0.0848 0.156 Uiso 0.58 1 calc GR . P F 1
C100 C 0.8528(6) -0.0726(5) 0.0420(4) 0.0648(18) Uani 0.58 1 d D U P F 1
H100 H 0.8070 -0.0421 0.0252 0.078 Uiso 0.58 1 calc R . P F 1
C101 C 0.8211(7) -0.1393(4) 0.0651(5) 0.095(3) Uani 0.58 1 d D U P F 1
H10J H 0.8663 -0.1693 0.0787 0.142 Uiso 0.58 1 calc GR . P F 1
H10K H 0.7960 -0.1414 0.0317 0.142 Uiso 0.58 1 calc GR . P F 1
H10L H 0.7811 -0.1491 0.0993 0.142 Uiso 0.58 1 calc GR . P F 1
C102 C 0.9210(5) -0.0583(4) -0.0110(3) 0.0699(16) Uani 0.58 1 d D U P F 1
H10M H 0.9474 -0.0197 -0.0206 0.105 Uiso 0.58 1 calc GR . P F 1
H10N H 0.8967 -0.0539 -0.0475 0.105 Uiso 0.58 1 calc GR . P F 1
H10O H 0.9612 -0.0923 0.0025 0.105 Uiso 0.58 1 calc GR . P F 1
C131 C 0.0958(5) 0.2857(3) 0.3104(3) 0.098(2) Uani 0.65 1 d D U P G 1
H13K H 0.0379 0.2929 0.3163 0.147 Uiso 0.65 1 calc GR . P G 1
H13L H 0.1235 0.2802 0.3462 0.147 Uiso 0.65 1 calc GR . P G 1
H13M H 0.1040 0.2485 0.3055 0.147 Uiso 0.65 1 calc GR . P G 1
C132 C 0.1225(4) 0.4007(3) 0.2617(3) 0.0796(14) Uani 0.65 1 d D U P G 1
H13N H 0.1505 0.4358 0.2281 0.119 Uiso 0.65 1 calc GR . P G 1
H13O H 0.1459 0.3908 0.3004 0.119 Uiso 0.65 1 calc GR . P G 1
H13P H 0.0650 0.4114 0.2639 0.119 Uiso 0.65 1 calc GR . P G 1
C1A C 0.8469(11) -0.0653(9) 0.0365(7) 0.109(5) Uani 0.42 1 d D U P F 2
H1AA H 0.8024 -0.0334 0.0258 0.131 Uiso 0.42 1 calc R . P F 2
C1B C 0.8997(10) -0.0467(8) -0.0225(7) 0.132(6) Uani 0.42 1 d D U P F 2
H1BA H 0.9205 -0.0052 -0.0368 0.199 Uiso 0.42 1 calc GR . P F 2
H1BB H 0.8674 -0.0466 -0.0539 0.199 Uiso 0.42 1 calc GR . P F 2
H1BC H 0.9451 -0.0764 -0.0146 0.199 Uiso 0.42 1 calc GR . P F 2
C1C C 0.8066(11) -0.1259(8) 0.0511(8) 0.135(6) Uani 0.42 1 d D U P F 2
H1CA H 0.8456 -0.1604 0.0691 0.202 Uiso 0.42 1 calc GR . P F 2
H1CB H 0.7883 -0.1233 0.0134 0.202 Uiso 0.42 1 calc GR . P F 2
H1CC H 0.7602 -0.1327 0.0802 0.202 Uiso 0.42 1 calc GR . P F 2
C1D C 0.1330(10) 0.2775(6) 0.2936(6) 0.116(4) Uani 0.35 1 d D U P G 2
H1DA H 0.0821 0.2596 0.2926 0.174 Uiso 0.35 1 calc GR . P G 2
H1DB H 0.1392 0.2712 0.3350 0.174 Uiso 0.35 1 calc GR . P G 2
H1DC H 0.1782 0.2571 0.2819 0.174 Uiso 0.35 1 calc GR . P G 2
C1E C 0.0827(8) 0.3838(6) 0.2756(7) 0.111(4) Uani 0.35 1 d D U P G 2
H1EA H 0.0861 0.4277 0.2454 0.167 Uiso 0.35 1 calc GR . P G 2
H1EB H 0.1048 0.3772 0.3137 0.167 Uiso 0.35 1 calc GR . P G 2
H1EC H 0.0260 0.3717 0.2835 0.167 Uiso 0.35 1 calc GR . P G 2
C40A C 0.2819(10) 0.2303(5) 0.4442(9) 0.055(3) Uani 0.42 1 d D U P C 2
C41A C 0.2810(6) 0.2948(5) 0.4169(5) 0.072(3) Uani 0.42 1 d D U P C 2
H41A H 0.3225 0.3164 0.3868 0.086 Uiso 0.42 1 calc R . P C 2
C42A C 0.2214(7) 0.3297(5) 0.4321(5) 0.083(3) Uani 0.42 1 d D U P C 2
H42A H 0.2203 0.3737 0.4105 0.100 Uiso 0.42 1 calc R . P C 2
C43A C 0.1651(8) 0.2979(6) 0.4792(7) 0.093(4) Uani 0.42 1 d D U P C 2
H43A H 0.1269 0.3200 0.4923 0.111 Uiso 0.42 1 calc R . P C 2
C44A C 0.1641(7) 0.2337(6) 0.5075(6) 0.111(4) Uani 0.42 1 d D U P C 2
H44A H 0.1231 0.2126 0.5382 0.133 Uiso 0.42 1 calc R . P C 2
C45A C 0.2232(7) 0.1992(5) 0.4916(6) 0.088(3) Uani 0.42 1 d D U P C 2
H45A H 0.2232 0.1553 0.5127 0.106 Uiso 0.42 1 calc R . P C 2
C49A C 0.7075(5) 0.1447(3) 0.2636(3) 0.0532(16) Uani 0.42 1 d D U P D 2
C50A C 0.7076(4) 0.1649(3) 0.1987(3) 0.0660(16) Uani 0.42 1 d D U P D 2
H50A H 0.6674 0.1492 0.1849 0.079 Uiso 0.42 1 calc R . P D 2
C51A C 0.7634(5) 0.2063(3) 0.1548(3) 0.084(2) Uani 0.42 1 d D U P D 2
H51A H 0.7604 0.2186 0.1126 0.101 Uiso 0.42 1 calc R . P D 2
C52A C 0.8233(5) 0.2287(3) 0.1753(4) 0.082(2) Uani 0.42 1 d D U P D 2
H52A H 0.8620 0.2565 0.1469 0.098 Uiso 0.42 1 calc R . P D 2
C53A C 0.8261(7) 0.2106(5) 0.2364(5) 0.091(3) Uani 0.42 1 d D U P D 2
H53A H 0.8677 0.2258 0.2494 0.110 Uiso 0.42 1 calc R . P D 2
C54A C 0.7700(4) 0.1704(3) 0.2803(3) 0.0729(17) Uani 0.42 1 d D U P D 2
H54A H 0.7737 0.1601 0.3220 0.087 Uiso 0.42 1 calc R . P D 2
C62A C 0.2895(10) -0.1222(6) 0.3301(7) 0.071(3) Uani 0.45 1 d D U P E 2
H62A H 0.3343 -0.1502 0.3383 0.085 Uiso 0.45 1 calc R . P E 2
C63A C 0.2329(10) -0.1204(6) 0.2893(8) 0.092(4) Uani 0.45 1 d D U P E 2
H63A H 0.2406 -0.1443 0.2684 0.111 Uiso 0.45 1 calc R . P E 2
C64A C 0.1648(9) -0.0813(8) 0.2817(8) 0.103(4) Uani 0.45 1 d D U P E 2
H64A H 0.1241 -0.0797 0.2562 0.124 Uiso 0.45 1 calc R . P E 2
C65A C 0.1559(8) -0.0450(6) 0.3104(5) 0.115(4) Uani 0.45 1 d D U P E 2
H65A H 0.1101 -0.0180 0.3035 0.138 Uiso 0.45 1 calc R . P E 2
C66A C 0.2153(8) -0.0476(6) 0.3506(5) 0.101(4) Uani 0.45 1 d D U P E 2
H66A H 0.2082 -0.0237 0.3716 0.121 Uiso 0.45 1 calc R . P E 2
C91A C 0.8492(6) -0.0331(5) 0.1202(5) 0.070(5) Uani 0.42 1 d D U P F 2
C92A C 0.8840(6) -0.0691(4) 0.0932(5) 0.072(5) Uani 0.42 1 d DG U P F 2
C93A C 0.9552(6) -0.1052(4) 0.1160(5) 0.083(4) Uani 0.42 1 d DG U P F 2
H93A H 0.9784 -0.1293 0.0979 0.100 Uiso 0.42 1 calc R . P F 2
C94A C 0.9916(5) -0.1054(5) 0.1658(6) 0.112(6) Uani 0.42 1 d DG U P F 2
H94A H 1.0392 -0.1296 0.1811 0.134 Uiso 0.42 1 calc R . P F 2
C95A C 0.9568(7) -0.0694(6) 0.1928(5) 0.113(5) Uani 0.42 1 d DG U P F 2
H95A H 0.9812 -0.0695 0.2262 0.136 Uiso 0.42 1 calc R . P F 2
C96A C 0.8856(7) -0.0332(5) 0.1700(5) 0.101(5) Uani 0.42 1 d DG U P F 2
C97A C 0.8511(10) 0.0081(7) 0.1984(7) 0.135(4) Uani 0.42 1 d D U P F 2
H97A H 0.7916 0.0137 0.1930 0.162 Uiso 0.42 1 calc R . P F 2
C98A C 0.8649(8) -0.0203(7) 0.2684(6) 0.151(4) Uani 0.42 1 d D U P F 2
H98D H 0.9219 -0.0172 0.2740 0.226 Uiso 0.42 1 calc GR . P F 2
H98E H 0.8498 -0.0639 0.2894 0.226 Uiso 0.42 1 calc GR . P F 2
H98F H 0.8314 0.0025 0.2856 0.226 Uiso 0.42 1 calc GR . P F 2
C99A C 0.8894(10) 0.0715(7) 0.1638(7) 0.169(5) Uani 0.42 1 d D U P F 2
H99D H 0.8571 0.1013 0.1726 0.254 Uiso 0.42 1 calc GR . P F 2
H99E H 0.8913 0.0852 0.1198 0.254 Uiso 0.42 1 calc GR . P F 2
H99F H 0.9443 0.0688 0.1768 0.254 Uiso 0.42 1 calc GR . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C34 1.9094(19) . ?
Si1 C38 1.8549(18) . ?
Si1 C39 1.860(2) . ?
Si1 C40 1.883(7) . ?
Si1 C40A 1.862(10) . ?
Si2 C46 1.901(2) . ?
Si2 C47 1.857(2) . ?
Si2 C48 1.8573(18) . ?
Si2 C49 1.829(3) . ?
Si2 C49A 1.934(7) . ?
Si3 C58 1.9063(19) . ?
Si3 C59 1.8641(19) . ?
Si3 C60 1.8605(19) . ?
Si3 C61 1.872(2) . ?
Mg1 O1 2.0106(12) . ?
Mg1 O2 1.8671(13) . ?
Mg1 N3 2.0980(14) . ?
Mg1 N6 2.0642(14) 2_656 ?
Mg2 O3 1.8718(13) . ?
Mg2 O6 2.0059(14) . ?
Mg2 N4 2.0555(15) . ?
Mg2 N10 2.0930(14) . ?
Mg3 O4 1.8691(13) . ?
Mg3 O5 2.0046(13) . ?
Mg3 N5 2.0599(15) . ?
Mg3 N7 2.0898(14) . ?
O1 C30 1.2969(19) . ?
O2 C34 1.2906(19) . ?
O3 C46 1.289(2) . ?
O4 C58 1.286(2) . ?
O5 C70 1.298(2) . ?
O6 C103 1.2996(19) . ?
N1 C2 1.273(2) . ?
N1 C18 1.429(2) . ?
N2 C4 1.266(2) . ?
N2 C6 1.429(2) . ?
N3 C30 1.297(2) . ?
N3 C31 1.463(2) . ?
N4 C34 1.304(2) . ?
N4 C35 1.491(2) . ?
N5 C46 1.308(2) . ?
N5 C55 1.485(2) . ?
N6 Mg1 2.0641(14) 2_656 ?
N6 C58 1.309(2) . ?
N6 C67 1.493(2) . ?
N7 C70 1.297(2) . ?
N7 C71 1.469(2) . ?
N8 C75 1.277(2) . ?
N8 C91 1.415(5) . ?
N8 C91A 1.449(7) . ?
N9 C77 1.265(2) . ?
N9 C79 1.428(2) . ?
N10 C103 1.298(2) . ?
N10 C104 1.468(2) . ?
N11 C110 1.262(2) . ?
N11 C112 1.4310(19) . ?
N12 C108 1.267(2) . ?
N12 C124 1.423(2) . ?
C1 C2 1.497(2) . ?
C2 C3 1.522(2) . ?
C3 C4 1.522(2) . ?
C3 C30 1.534(2) . ?
C4 C5 1.506(2) . ?
C6 C7 1.397(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.394(3) . ?
C7 C15 1.519(3) . ?
C8 C9 1.379(3) . ?
C9 C10 1.366(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.517(3) . ?
C12 C13 1.517(3) . ?
C12 C14 1.531(3) . ?
C15 C16 1.525(4) . ?
C15 C17 1.519(4) . ?
C18 C19 1.405(2) . ?
C18 C23 1.399(3) . ?
C19 C20 1.396(2) . ?
C19 C27 1.509(3) . ?
C20 C21 1.374(3) . ?
C21 C22 1.377(3) . ?
C22 C23 1.391(2) . ?
C23 C24 1.520(3) . ?
C24 C25 1.532(3) . ?
C24 C26 1.516(4) . ?
C27 C28 1.528(3) . ?
C27 C29 1.522(3) . ?
C31 C32 1.511(3) . ?
C31 C33 1.522(3) . ?
C35 C36 1.521(3) . ?
C35 C37 1.507(3) . ?
C55 C56 1.519(3) . ?
C55 C57 1.496(4) . ?
C61 C62 1.416(9) . ?
C61 C66 1.394(8) . ?
C61 C62A 1.345(14) . ?
C61 C66A 1.363(13) . ?
C67 C68 1.522(2) . ?
C67 C69 1.508(3) . ?
C70 C76 1.528(2) . ?
C71 C72 1.517(3) . ?
C71 C73 1.520(2) . ?
C74 C75 1.505(3) . ?
C75 C76 1.509(2) . ?
C76 C77 1.514(2) . ?
C77 C78 1.505(2) . ?
C79 C80 1.400(3) . ?
C79 C84 1.395(3) . ?
C80 C81 1.397(3) . ?
C80 C88 1.502(3) . ?
C81 C82 1.363(3) . ?
C82 C83 1.383(3) . ?
C83 C84 1.392(3) . ?
C84 C85 1.517(3) . ?
C85 C86 1.528(3) . ?
C85 C87 1.525(3) . ?
C88 C89 1.521(4) . ?
C88 C90 1.498(4) . ?
C103 C109 1.528(2) . ?
C104 C105 1.514(3) . ?
C104 C106 1.521(2) . ?
C107 C108 1.505(2) . ?
C108 C109 1.515(2) . ?
C109 C110 1.527(2) . ?
C110 C111 1.500(2) . ?
C112 C113 1.401(3) . ?
C112 C117 1.406(2) . ?
C113 C114 1.390(2) . ?
C113 C121 1.511(3) . ?
C114 C115 1.378(3) . ?
C115 C116 1.375(3) . ?
C116 C117 1.394(2) . ?
C117 C118 1.517(3) . ?
C118 C119 1.523(3) . ?
C118 C120 1.528(2) . ?
C121 C122 1.508(3) . ?
C121 C123 1.541(3) . ?
C124 C125 1.402(3) . ?
C124 C129 1.403(3) . ?
C125 C126 1.391(3) . ?
C125 C133 1.516(3) . ?
C126 C127 1.369(4) . ?
C127 C128 1.375(4) . ?
C128 C129 1.386(3) . ?
C129 C130 1.518(3) . ?
C130 C131 1.570(5) . ?
C130 C132 1.510(6) . ?
C130 C1D 1.439(12) . ?
C130 C1E 1.526(11) . ?
C133 C134 1.525(4) . ?
C133 C135 1.518(4) . ?
C40 C41 1.389(7) . ?
C40 C45 1.383(8) . ?
C41 C42 1.390(7) . ?
C42 C43 1.391(9) . ?
C43 C44 1.355(11) . ?
C44 C45 1.392(8) . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C62 C63 1.377(8) . ?
C63 C64 1.373(10) . ?
C64 C65 1.364(10) . ?
C65 C66 1.409(8) . ?
C91 C92 1.385(7) . ?
C91 C96 1.399(6) . ?
C92 C93 1.399(7) . ?
C92 C100 1.531(7) . ?
C93 C94 1.341(9) . ?
C94 C95 1.376(10) . ?
C95 C96 1.373(7) . ?
C96 C97 1.516(8) . ?
C97 C98 1.527(7) . ?
C97 C99 1.533(8) . ?
C100 C101 1.533(8) . ?
C100 C102 1.555(8) . ?
C1A C1B 1.499(12) . ?
C1A C1C 1.503(13) . ?
C1A C92A 1.511(11) . ?
C40A C41A 1.367(10) . ?
C40A C45A 1.377(10) . ?
C41A C42A 1.389(11) . ?
C42A C43A 1.352(14) . ?
C43A C44A 1.361(13) . ?
C44A C45A 1.386(12) . ?
C49A C50A 1.416(8) . ?
C49A C54A 1.400(8) . ?
C50A C51A 1.380(8) . ?
C51A C52A 1.372(9) . ?
C52A C53A 1.341(10) . ?
C53A C54A 1.371(10) . ?
C62A C63A 1.392(11) . ?
C63A C64A 1.378(13) . ?
C64A C65A 1.350(12) . ?
C65A C66A 1.406(11) . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C95A C96A 1.3900 . ?
C96A C97A 1.519(11) . ?
C97A C98A 1.537(13) . ?
C97A C99A 1.495(14) . ?

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
C38 Si1 C34 116.68(8) . . ?
C38 Si1 C39 108.80(9) . . ?
C38 Si1 C40 110.4(5) . . ?
C38 Si1 C40A 110.0(7) . . ?
C39 Si1 C34 106.40(10) . . ?
C39 Si1 C40 116.2(3) . . ?
C39 Si1 C40A 106.2(5) . . ?
C40 Si1 C34 98.3(3) . . ?
C40A Si1 C34 108.3(5) . . ?
C46 Si2 C49A 96.8(2) . . ?
C47 Si2 C46 106.03(11) . . ?
C47 Si2 C49A 122.1(2) . . ?
C48 Si2 C46 115.78(8) . . ?
C48 Si2 C47 109.07(10) . . ?
C48 Si2 C49A 107.1(2) . . ?
C49 Si2 C46 109.41(15) . . ?
C49 Si2 C47 105.02(16) . . ?
C49 Si2 C48 110.88(17) . . ?
C59 Si3 C58 106.48(9) . . ?
C59 Si3 C61 112.81(11) . . ?
C60 Si3 C58 115.47(8) . . ?
C60 Si3 C59 109.36(9) . . ?
C60 Si3 C61 110.24(9) . . ?
C61 Si3 C58 102.40(9) . . ?
O1 Mg1 N3 65.31(5) . . ?
O1 Mg1 N6 110.82(6) . 2_656 ?
O2 Mg1 O1 121.81(6) . . ?
O2 Mg1 N3 111.94(6) . . ?
O2 Mg1 N6 114.19(6) . 2_656 ?
N6 Mg1 N3 124.78(6) 2_656 . ?
O3 Mg2 O6 122.26(6) . . ?
O3 Mg2 N4 113.57(6) . . ?
O3 Mg2 N10 111.47(6) . . ?
O6 Mg2 N4 110.61(6) . . ?
O6 Mg2 N10 65.64(5) . . ?
N4 Mg2 N10 125.88(6) . . ?
O4 Mg3 O5 123.02(6) . . ?
O4 Mg3 N5 115.19(6) . . ?
O4 Mg3 N7 111.18(6) . . ?
O5 Mg3 N5 109.93(6) . . ?
O5 Mg3 N7 65.60(5) . . ?
N5 Mg3 N7 123.67(6) . . ?
C30 O1 Mg1 90.46(9) . . ?
C34 O2 Mg1 177.30(14) . . ?
C46 O3 Mg2 176.49(15) . . ?
C58 O4 Mg3 175.39(14) . . ?
C70 O5 Mg3 90.26(10) . . ?
C103 O6 Mg2 90.11(10) . . ?
C2 N1 C18 120.74(14) . . ?
C4 N2 C6 120.16(15) . . ?
C30 N3 Mg1 86.66(10) . . ?
C30 N3 C31 123.61(13) . . ?
C31 N3 Mg1 148.64(11) . . ?
C34 N4 Mg2 126.72(12) . . ?
C34 N4 C35 117.98(14) . . ?
C35 N4 Mg2 115.29(11) . . ?
C46 N5 Mg3 126.50(13) . . ?
C46 N5 C55 117.89(15) . . ?
C55 N5 Mg3 115.51(11) . . ?
C58 N6 Mg1 126.69(12) . 2_656 ?
C58 N6 C67 117.65(14) . . ?
C67 N6 Mg1 115.61(11) . 2_656 ?
C70 N7 Mg3 86.59(10) . . ?
C70 N7 C71 123.24(14) . . ?
C71 N7 Mg3 148.99(12) . . ?
C75 N8 C91 118.7(4) . . ?
C75 N8 C91A 114.7(5) . . ?
C77 N9 C79 121.75(14) . . ?
C103 N10 Mg2 86.37(10) . . ?
C103 N10 C104 122.46(15) . . ?
C104 N10 Mg2 149.48(12) . . ?
C110 N11 C112 120.27(14) . . ?
C108 N12 C124 121.05(15) . . ?
N1 C2 C1 126.25(15) . . ?
N1 C2 C3 115.88(14) . . ?
C1 C2 C3 117.85(13) . . ?
C2 C3 C4 112.84(13) . . ?
C2 C3 C30 110.85(12) . . ?
C4 C3 C30 109.78(12) . . ?
N2 C4 C3 117.90(15) . . ?
N2 C4 C5 126.04(16) . . ?
C5 C4 C3 116.01(14) . . ?
C7 C6 N2 120.57(17) . . ?
C7 C6 C11 121.53(17) . . ?
C11 C6 N2 117.78(17) . . ?
C6 C7 C15 121.46(18) . . ?
C8 C7 C6 117.93(19) . . ?
C8 C7 C15 120.5(2) . . ?
C9 C8 C7 121.0(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 121.5(2) . . ?
C6 C11 C12 121.15(17) . . ?
C10 C11 C6 117.76(19) . . ?
C10 C11 C12 121.03(18) . . ?
C11 C12 C13 110.16(17) . . ?
C11 C12 C14 113.75(18) . . ?
C13 C12 C14 110.24(19) . . ?
C7 C15 C16 113.2(2) . . ?
C7 C15 C17 109.1(2) . . ?
C17 C15 C16 111.7(3) . . ?
C19 C18 N1 117.19(15) . . ?
C23 C18 N1 121.43(16) . . ?
C23 C18 C19 121.04(15) . . ?
C18 C19 C27 120.05(15) . . ?
C20 C19 C18 117.97(17) . . ?
C20 C19 C27 121.95(16) . . ?
C21 C20 C19 121.52(18) . . ?
C20 C21 C22 119.62(17) . . ?
C21 C22 C23 121.43(18) . . ?
C18 C23 C24 122.14(16) . . ?
C22 C23 C18 118.34(18) . . ?
C22 C23 C24 119.44(17) . . ?
C23 C24 C25 108.5(2) . . ?
C26 C24 C23 113.2(2) . . ?
C26 C24 C25 111.5(2) . . ?
C19 C27 C28 113.45(15) . . ?
C19 C27 C29 111.41(16) . . ?
C29 C27 C28 109.65(17) . . ?
O1 C30 N3 117.52(14) . . ?
O1 C30 C3 116.03(14) . . ?
N3 C30 C3 126.42(14) . . ?
N3 C31 C32 109.56(15) . . ?
N3 C31 C33 109.33(14) . . ?
C32 C31 C33 109.85(17) . . ?
O2 C34 Si1 110.00(13) . . ?
O2 C34 N4 123.87(16) . . ?
N4 C34 Si1 126.08(13) . . ?
N4 C35 C36 108.44(17) . . ?
N4 C35 C37 109.40(16) . . ?
C37 C35 C36 112.09(18) . . ?
O3 C46 Si2 110.40(13) . . ?
O3 C46 N5 123.76(18) . . ?
N5 C46 Si2 125.81(13) . . ?
N5 C55 C56 109.10(19) . . ?
N5 C55 C57 109.49(18) . . ?
C57 C55 C56 112.03(19) . . ?
O4 C58 Si3 109.88(13) . . ?
O4 C58 N6 123.91(17) . . ?
N6 C58 Si3 126.08(12) . . ?
C62 C61 Si3 118.1(4) . . ?
C66 C61 Si3 126.1(3) . . ?
C66 C61 C62 115.4(5) . . ?
C62A C61 Si3 121.1(6) . . ?
C62A C61 C66A 118.8(8) . . ?
C66A C61 Si3 120.0(6) . . ?
N6 C67 C68 108.46(15) . . ?
N6 C67 C69 109.44(16) . . ?
C69 C67 C68 112.44(18) . . ?
O5 C70 C76 116.41(15) . . ?
N7 C70 O5 117.51(15) . . ?
N7 C70 C76 126.05(15) . . ?
N7 C71 C72 109.34(15) . . ?
N7 C71 C73 109.09(15) . . ?
C72 C71 C73 110.91(16) . . ?
N8 C75 C74 125.44(18) . . ?
N8 C75 C76 119.07(16) . . ?
C74 C75 C76 115.43(15) . . ?
C75 C76 C70 110.03(14) . . ?
C75 C76 C77 114.67(14) . . ?
C77 C76 C70 109.58(13) . . ?
N9 C77 C76 115.84(14) . . ?
N9 C77 C78 125.75(15) . . ?
C78 C77 C76 118.35(14) . . ?
C80 C79 N9 120.06(18) . . ?
C84 C79 N9 118.01(16) . . ?
C84 C79 C80 121.56(17) . . ?
C79 C80 C88 122.13(17) . . ?
C81 C80 C79 117.9(2) . . ?
C81 C80 C88 119.99(19) . . ?
C82 C81 C80 121.2(2) . . ?
C81 C82 C83 120.30(19) . . ?
C82 C83 C84 120.9(2) . . ?
C79 C84 C85 120.13(16) . . ?
C83 C84 C79 118.11(19) . . ?
C83 C84 C85 121.72(19) . . ?
C84 C85 C86 109.47(17) . . ?
C84 C85 C87 114.08(17) . . ?
C87 C85 C86 111.6(2) . . ?
C80 C88 C89 113.6(2) . . ?
C90 C88 C80 111.3(2) . . ?
C90 C88 C89 110.2(2) . . ?
O6 C103 C109 116.19(15) . . ?
N10 C103 O6 117.66(15) . . ?
N10 C103 C109 126.13(15) . . ?
N10 C104 C105 109.50(15) . . ?
N10 C104 C106 109.00(14) . . ?
C105 C104 C106 111.32(17) . . ?
N12 C108 C107 126.33(17) . . ?
N12 C108 C109 117.74(14) . . ?
C107 C108 C109 115.83(16) . . ?
C108 C109 C103 110.89(13) . . ?
C108 C109 C110 112.54(14) . . ?
C110 C109 C103 110.37(13) . . ?
N11 C110 C109 116.41(14) . . ?
N11 C110 C111 126.48(15) . . ?
C111 C110 C109 117.06(14) . . ?
C113 C112 N11 119.56(15) . . ?
C113 C112 C117 121.56(15) . . ?
C117 C112 N11 118.55(15) . . ?
C112 C113 C121 121.07(15) . . ?
C114 C113 C112 117.99(18) . . ?
C114 C113 C121 120.94(18) . . ?
C115 C114 C113 121.45(19) . . ?
C116 C115 C114 119.74(17) . . ?
C115 C116 C117 121.61(19) . . ?
C112 C117 C118 120.70(14) . . ?
C116 C117 C112 117.61(18) . . ?
C116 C117 C118 121.56(17) . . ?
C117 C118 C119 114.89(16) . . ?
C117 C118 C120 109.61(15) . . ?
C119 C118 C120 109.84(18) . . ?
C113 C121 C123 112.36(18) . . ?
C122 C121 C113 112.0(2) . . ?
C122 C121 C123 110.3(2) . . ?
C125 C124 N12 119.31(19) . . ?
C125 C124 C129 122.0(2) . . ?
C129 C124 N12 118.39(18) . . ?
C124 C125 C133 122.7(2) . . ?
C126 C125 C124 117.2(2) . . ?
C126 C125 C133 120.2(2) . . ?
C127 C126 C125 121.8(2) . . ?
C126 C127 C128 119.9(2) . . ?
C127 C128 C129 121.5(3) . . ?
C124 C129 C130 120.29(19) . . ?
C128 C129 C124 117.5(2) . . ?
C128 C129 C130 122.2(2) . . ?
C129 C130 C131 115.6(4) . . ?
C129 C130 C1E 107.6(6) . . ?
C132 C130 C129 111.6(3) . . ?
C132 C130 C131 107.7(4) . . ?
C1D C130 C129 111.2(6) . . ?
C1D C130 C1E 113.6(8) . . ?
C125 C133 C134 112.6(2) . . ?
C125 C133 C135 111.5(3) . . ?
C135 C133 C134 110.4(2) . . ?
C41 C40 Si1 120.6(5) . . ?
C45 C40 Si1 123.0(5) . . ?
C45 C40 C41 116.4(5) . . ?
C40 C41 C42 121.8(6) . . ?
C41 C42 C43 120.0(5) . . ?
C44 C43 C42 119.0(6) . . ?
C43 C44 C45 120.5(6) . . ?
C40 C45 C44 122.2(6) . . ?
C54 C49 Si2 121.6(2) . . ?
C54 C49 C50 120.0 . . ?
C50 C49 Si2 118.3(2) . . ?
C53 C54 C49 120.0 . . ?
C54 C53 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C63 C62 C61 122.7(7) . . ?
C64 C63 C62 119.3(8) . . ?
C65 C64 C63 121.0(9) . . ?
C64 C65 C66 119.2(7) . . ?
C61 C66 C65 122.2(6) . . ?
C92 C91 N8 120.1(5) . . ?
C92 C91 C96 122.2(4) . . ?
C96 C91 N8 117.7(5) . . ?
C91 C92 C93 116.1(5) . . ?
C91 C92 C100 122.5(6) . . ?
C93 C92 C100 121.4(7) . . ?
C94 C93 C92 122.0(7) . . ?
C93 C94 C95 121.0(6) . . ?
C96 C95 C94 119.7(7) . . ?
C91 C96 C97 120.3(5) . . ?
C95 C96 C91 118.4(6) . . ?
C95 C96 C97 121.1(6) . . ?
C96 C97 C98 116.5(6) . . ?
C96 C97 C99 108.8(6) . . ?
C98 C97 C99 109.0(6) . . ?
C92 C100 C101 111.8(7) . . ?
C92 C100 C102 108.9(6) . . ?
C101 C100 C102 109.4(7) . . ?
C1B C1A C1C 106.8(12) . . ?
C1B C1A C92A 119.5(13) . . ?
C1C C1A C92A 111.7(12) . . ?
C41A C40A Si1 119.4(8) . . ?
C41A C40A C45A 117.3(9) . . ?
C45A C40A Si1 123.0(8) . . ?
C40A C41A C42A 123.2(9) . . ?
C43A C42A C41A 117.9(9) . . ?
C42A C43A C44A 120.4(10) . . ?
C43A C44A C45A 121.2(10) . . ?
C40A C45A C44A 119.7(10) . . ?
C50A C49A Si2 122.8(4) . . ?
C54A C49A Si2 123.2(5) . . ?
C54A C49A C50A 114.0(6) . . ?
C51A C50A C49A 124.2(6) . . ?
C52A C51A C50A 117.9(7) . . ?
C53A C52A C51A 120.0(8) . . ?
C52A C53A C54A 122.6(9) . . ?
C53A C54A C49A 121.2(7) . . ?
C61 C62A C63A 124.1(12) . . ?
C64A C63A C62A 116.0(13) . . ?
C65A C64A C63A 121.4(12) . . ?
C64A C65A C66A 120.5(11) . . ?
C61 C66A C65A 119.0(11) . . ?
C92A C91A N8 119.2(6) . . ?
C92A C91A C96A 120.0 . . ?
C96A C91A N8 120.8(6) . . ?
C91A C92A C1A 119.5(8) . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A C1A 120.4(8) . . ?
C94A C93A C92A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C91A C96A C97A 121.0(8) . . ?
C95A C96A C91A 120.0 . . ?
C95A C96A C97A 119.0(8) . . ?
C96A C97A C98A 113.4(11) . . ?
C99A C97A C96A 109.1(12) . . ?
C99A C97A C98A 109.6(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.250 -0.846 2181.9 384.1 ?
2 0.395 0.450 0.312 7.1 0.0 ?
3 0.605 0.550 0.688 7.1 0.0 ?


#===end

# start Validation Reply Form
_vrf_PLAT220_s20msh59-cpd8       
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.4 Ratio
RESPONSE: potential disorder of an isopropyl methyl group which
was not modelled as there was no compelling evidence for complementary
disorder of the other methyl group in the same isopropyl moiety.
;
_vrf_PLAT111_e21msh17-cpd-13     
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
RESPONSE: a pseudo inversion centre only. See _vrf_PLAT113 below.
;
_vrf_PLAT113_e21msh17-cpd-13     
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Pcca Check
RESPONSE: thoroughly tested Pcca, in which the structure was also 
solved and refined. However, the residuals were high (R1, wR2: 13.39, 26.68,
respectively). The third glide plane is not 'real' and 
the refinement incurred 611 systematically absent violations. While these 
violations are systematically not at the strong end of diffraction as 
part of the data set in its entirety, there are serious violations at 
intensities that cannot be ignored.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s20msh59-cpd8
_database_code_depnum_ccdc_archive 'CCDC 2119901'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_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 H69 Mg N3 O Si'
_chemical_formula_sum            'C51.80 H73.20 Mg N3 O Si'
_chemical_formula_weight         806.33
_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      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                   13.70880(10)
_cell_length_b                   17.60950(10)
_cell_length_c                   21.7081(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.0960(10)
_cell_angle_gamma                90
_cell_volume                     5035.01(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22503
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9430
_cell_measurement_theta_min      3.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.144
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66427
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.070
_diffrn_reflns_theta_min         3.285
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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                8625
_reflns_number_total             10019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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         0.342
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.035
_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)+(0.0587P)²+1.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          
;
The asymmetric unit contains one molecule of the magnesium complex and 
half of a molecule of hexane. The phenyl ring based on C45 was treated 
for 60:40 disorder the refinement, with the inclusion of some ADP 
restraints. The solvent moiety, though visible, suffers from disorder to 
the extent that this region of the electron density map was addressed 
using the solvent mask algorithm available in Olex-2. The solvent has 
been accounted for in the formula as presented.
;
_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
 Si1-C45 \\sim Si1-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C50 \\sim C45A-C50A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 Si1-C46 \\sim Si1-C46A
 with sigma of 0.04
 Si1-C50 \\sim Si1-C50A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 Si1-C45A \\sim Si1-C45
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C45(0.6) C46(0.6) H46(0.6) C47(0.6) H47(0.6) C48(0.6) H48(0.6)
 C49(0.6) H49(0.6) C50(0.6) H50(0.6) C45A(0.4) C46A(0.4) H46A(0.4) C47A(0.4)
 H47A(0.4) C48A(0.4) H48A(0.4) C49A(0.4) H49A(0.4) C50A(0.4) H50A(0.4)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C37(H37), C40(H40)
5.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), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A)
5.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), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), 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 0.34376(3) 0.74937(2) 0.50459(2) 0.03549(10) Uani 1 1 d D . . . .
Mg1 Mg 0.47970(3) 0.74212(2) 0.66043(2) 0.02473(10) Uani 1 1 d . . . . .
O1 O 0.41740(10) 0.73950(7) 0.57436(5) 0.0497(3) Uani 1 1 d . . . . .
N1 N 0.58034(8) 0.82469(6) 0.70047(6) 0.0307(2) Uani 1 1 d . . . . .
N2 N 0.56621(8) 0.65571(6) 0.70890(5) 0.0259(2) Uani 1 1 d . . . . .
N3 N 0.27863(9) 0.75055(7) 0.72505(6) 0.0349(3) Uani 1 1 d . . . . .
C1 C 0.71911(14) 0.87839(10) 0.78688(9) 0.0531(4) Uani 1 1 d . . . . .
H1A H 0.7698 0.8888 0.7652 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.7516 0.8653 0.8307 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.6776 0.9226 0.7855 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.65346(11) 0.81293(9) 0.75423(7) 0.0366(3) Uani 1 1 d . . . . .
C3 C 0.67686(12) 0.74140(9) 0.78339(7) 0.0402(3) Uani 1 1 d . . . . .
H3 H 0.7221 0.7424 0.8242 0.048 Uiso 1 1 calc R . . . .
C4 C 0.64278(11) 0.66850(8) 0.76066(7) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.70008(14) 0.60257(10) 0.79905(8) 0.0470(4) Uani 1 1 d . . . . .
H5A H 0.6584 0.5786 0.8224 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.7613 0.6209 0.8286 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.7169 0.5664 0.7705 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.54600(9) 0.57905(7) 0.68654(6) 0.0256(2) Uani 1 1 d . . . . .
C7 C 0.58656(10) 0.55308(8) 0.63747(6) 0.0282(3) Uani 1 1 d . . . . .
C8 C 0.56704(11) 0.47865(8) 0.61594(7) 0.0357(3) Uani 1 1 d . . . . .
H8 H 0.5943 0.4607 0.5840 0.043 Uiso 1 1 calc R . . . .
C9 C 0.50805(13) 0.43105(8) 0.64122(8) 0.0416(3) Uani 1 1 d . . . . .
H9 H 0.4971 0.3811 0.6270 0.050 Uiso 1 1 calc R . . . .
C10 C 0.46538(12) 0.45770(9) 0.68752(8) 0.0403(3) Uani 1 1 d . . . . .
H10 H 0.4245 0.4257 0.7037 0.048 Uiso 1 1 calc R . . . .
C11 C 0.48239(10) 0.53184(8) 0.71058(7) 0.0320(3) Uani 1 1 d . . . . .
C12 C 0.42722(12) 0.55969(9) 0.75795(8) 0.0389(3) Uani 1 1 d . . . . .
H12 H 0.4496 0.6117 0.7704 0.047 Uiso 1 1 calc R . . . .
C13 C 0.44972(17) 0.51111(13) 0.81887(10) 0.0603(5) Uani 1 1 d . . . . .
H13A H 0.4302 0.4595 0.8076 0.090 Uiso 1 1 calc GR . . . .
H13B H 0.4120 0.5303 0.8468 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.5210 0.5131 0.8404 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.31297(13) 0.56134(10) 0.72571(10) 0.0483(4) Uani 1 1 d . . . . .
H14A H 0.2997 0.5906 0.6869 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.2788 0.5840 0.7542 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.2887 0.5104 0.7157 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.65034(12) 0.60425(8) 0.60794(7) 0.0364(3) Uani 1 1 d . . . . .
H15 H 0.6375 0.6569 0.6182 0.044 Uiso 1 1 calc R . . . .
C16 C 0.76276(16) 0.58868(19) 0.63624(12) 0.0831(8) Uani 1 1 d . . . . .
H16A H 0.7815 0.5990 0.6814 0.125 Uiso 1 1 calc GR . . . .
H16B H 0.8012 0.6208 0.6159 0.125 Uiso 1 1 calc GR . . . .
H16C H 0.7767 0.5364 0.6293 0.125 Uiso 1 1 calc GR . . . .
C17 C 0.62251(16) 0.59696(12) 0.53554(9) 0.0564(5) Uani 1 1 d . . . . .
H17A H 0.6399 0.5471 0.5242 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.6591 0.6342 0.5185 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.5509 0.6050 0.5180 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.57397(11) 0.89622(8) 0.66781(8) 0.0356(3) Uani 1 1 d . . . . .
C19 C 0.50373(12) 0.95131(9) 0.67475(9) 0.0419(4) Uani 1 1 d . . . . .
C20 C 0.49344(14) 1.01700(10) 0.63787(11) 0.0558(5) Uani 1 1 d . . . . .
H20 H 0.4475 1.0541 0.6422 0.067 Uiso 1 1 calc R . . . .
C21 C 0.54990(17) 1.02815(11) 0.59508(12) 0.0621(5) Uani 1 1 d . . . . .
H21 H 0.5412 1.0720 0.5703 0.074 Uiso 1 1 calc R . . . .
C22 C 0.61948(16) 0.97395(11) 0.58911(11) 0.0579(5) Uani 1 1 d . . . . .
H22 H 0.6576 0.9818 0.5603 0.069 Uiso 1 1 calc R . . . .
C23 C 0.63342(13) 0.90772(9) 0.62548(9) 0.0450(4) Uani 1 1 d . . . . .
C24 C 0.71171(15) 0.84951(10) 0.61830(11) 0.0539(5) Uani 1 1 d . . . . .
H24 H 0.7139 0.8092 0.6498 0.065 Uiso 1 1 calc R . . . .
C25 C 0.81822(17) 0.88459(14) 0.63314(14) 0.0736(6) Uani 1 1 d . . . . .
H25A H 0.8193 0.9227 0.6017 0.110 Uiso 1 1 calc GR . . . .
H25B H 0.8668 0.8457 0.6321 0.110 Uiso 1 1 calc GR . . . .
H25C H 0.8352 0.9074 0.6750 0.110 Uiso 1 1 calc GR . . . .
C26 C 0.6802(2) 0.81360(14) 0.55247(14) 0.0761(7) Uani 1 1 d . . . . .
H26A H 0.6155 0.7893 0.5461 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.7299 0.7766 0.5491 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.6753 0.8521 0.5204 0.114 Uiso 1 1 calc GR . . . .
C27 C 0.43870(13) 0.93984(9) 0.72031(9) 0.0469(4) Uani 1 1 d . . . . .
H27 H 0.4568 0.8907 0.7415 0.056 Uiso 1 1 calc R . . . .
C28 C 0.45764(16) 1.00113(12) 0.77254(12) 0.0648(6) Uani 1 1 d . . . . .
H28A H 0.5286 1.0024 0.7951 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.4190 0.9896 0.8021 0.097 Uiso 1 1 calc GR . . . .
H28C H 0.4372 1.0497 0.7531 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.32623(13) 0.93717(11) 0.68359(11) 0.0582(5) Uani 1 1 d . . . . .
H29A H 0.3053 0.9860 0.6650 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.2870 0.9241 0.7125 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.3157 0.8997 0.6503 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.34922(11) 0.75048(9) 0.70613(7) 0.0360(3) Uani 1 1 d . . . . .
C31 C 0.19009(12) 0.74599(8) 0.74559(8) 0.0347(3) Uani 1 1 d . . . . .
C32 C 0.10003(11) 0.72662(8) 0.69985(8) 0.0357(3) Uani 1 1 d . . . . .
C33 C 0.01413(14) 0.72005(10) 0.72210(10) 0.0483(4) Uani 1 1 d . . . . .
H33 H -0.0480 0.7077 0.6935 0.058 Uiso 1 1 calc R . . . .
C34 C 0.02023(17) 0.73162(10) 0.78627(11) 0.0566(5) Uani 1 1 d . . . . .
H34 H -0.0378 0.7264 0.8002 0.068 Uiso 1 1 calc R . . . .
C35 C 0.11035(18) 0.75059(10) 0.82942(10) 0.0543(5) Uani 1 1 d . . . . .
H35 H 0.1124 0.7577 0.8722 0.065 Uiso 1 1 calc R . . . .
C36 C 0.19924(15) 0.75953(9) 0.81068(8) 0.0453(4) Uani 1 1 d . . . . .
C37 C 0.29978(17) 0.78179(15) 0.85687(10) 0.0660(6) Uani 1 1 d . . . . .
H37 H 0.3400 0.8062 0.8315 0.079 Uiso 1 1 calc R . . . .
C38 C 0.3583(4) 0.7133(2) 0.8881(2) 0.164(2) Uani 1 1 d . . . . .
H38A H 0.3225 0.6889 0.9149 0.246 Uiso 1 1 calc GR . . . .
H38B H 0.4243 0.7287 0.9137 0.246 Uiso 1 1 calc GR . . . .
H38C H 0.3655 0.6784 0.8556 0.246 Uiso 1 1 calc GR . . . .
C39 C 0.2902(2) 0.8384(2) 0.90720(15) 0.0983(11) Uani 1 1 d . . . . .
H39A H 0.2496 0.8807 0.8868 0.147 Uiso 1 1 calc GR . . . .
H39B H 0.3564 0.8561 0.9304 0.147 Uiso 1 1 calc GR . . . .
H39C H 0.2584 0.8145 0.9364 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.09612(11) 0.71601(9) 0.63001(8) 0.0395(3) Uani 1 1 d . . . . .
H40 H 0.1611 0.6939 0.6287 0.047 Uiso 1 1 calc R . . . .
C41 C 0.08619(16) 0.79221(12) 0.59640(10) 0.0588(5) Uani 1 1 d . . . . .
H41A H 0.0225 0.8151 0.5962 0.088 Uiso 1 1 calc GR . . . .
H41B H 0.0889 0.7851 0.5531 0.088 Uiso 1 1 calc GR . . . .
H41C H 0.1408 0.8248 0.6186 0.088 Uiso 1 1 calc GR . . . .
C42 C 0.01256(18) 0.66205(13) 0.59450(11) 0.0638(5) Uani 1 1 d . . . . .
H42A H 0.0156 0.6162 0.6189 0.096 Uiso 1 1 calc GR . . . .
H42B H 0.0218 0.6501 0.5533 0.096 Uiso 1 1 calc GR . . . .
H42C H -0.0524 0.6858 0.5888 0.096 Uiso 1 1 calc GR . . . .
C43 C 0.41520(13) 0.74304(10) 0.44261(8) 0.0441(4) Uani 1 1 d . . . . .
H43A H 0.4620 0.7847 0.4479 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.3683 0.7452 0.4006 0.066 Uiso 1 1 calc GR . . . .
H43C H 0.4519 0.6960 0.4475 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.27698(19) 0.84302(12) 0.49355(11) 0.0637(5) Uani 1 1 d . . . . .
H44A H 0.2361 0.8469 0.5228 0.096 Uiso 1 1 calc GR . . . .
H44B H 0.2344 0.8470 0.4503 0.096 Uiso 1 1 calc GR . . . .
H44C H 0.3262 0.8832 0.5018 0.096 Uiso 1 1 calc GR . . . .
C45 C 0.2406(9) 0.6744(6) 0.4854(7) 0.0389(17) Uani 0.6 1 d D U P A 1
C46 C 0.2514(6) 0.6082(5) 0.5201(5) 0.0542(18) Uani 0.6 1 d D U P A 1
H46 H 0.3087 0.6019 0.5546 0.065 Uiso 0.6 1 calc R . P A 1
C47 C 0.1798(6) 0.5504(4) 0.5054(4) 0.0654(17) Uani 0.6 1 d D U P A 1
H47 H 0.1899 0.5058 0.5294 0.078 Uiso 0.6 1 calc R . P A 1
C48 C 0.0945(6) 0.5593(4) 0.4555(4) 0.0645(18) Uani 0.6 1 d D U P A 1
H48 H 0.0469 0.5204 0.4448 0.077 Uiso 0.6 1 calc R . P A 1
C49 C 0.0789(5) 0.6263(4) 0.4211(4) 0.0678(18) Uani 0.6 1 d D U P A 1
H49 H 0.0203 0.6328 0.3875 0.081 Uiso 0.6 1 calc R . P A 1
C50 C 0.1506(6) 0.6841(4) 0.4364(5) 0.0535(16) Uani 0.6 1 d D U P A 1
H50 H 0.1386 0.7296 0.4139 0.064 Uiso 0.6 1 calc R . P A 1
C45A C 0.2541(15) 0.6655(10) 0.4934(12) 0.047(3) Uani 0.4 1 d D U P A 2
C46A C 0.2773(10) 0.6040(7) 0.5339(7) 0.048(2) Uani 0.4 1 d D U P A 2
H46A H 0.3383 0.6036 0.5661 0.058 Uiso 0.4 1 calc R . P A 2
C47A C 0.2124(9) 0.5428(7) 0.5279(6) 0.071(3) Uani 0.4 1 d D U P A 2
H47A H 0.2288 0.5035 0.5577 0.085 Uiso 0.4 1 calc R . P A 2
C48A C 0.1244(8) 0.5387(7) 0.4791(5) 0.071(3) Uani 0.4 1 d D U P A 2
H48A H 0.0823 0.4965 0.4750 0.086 Uiso 0.4 1 calc R . P A 2
C49A C 0.0991(9) 0.5976(7) 0.4363(6) 0.075(4) Uani 0.4 1 d D U P A 2
H49A H 0.0388 0.5963 0.4035 0.090 Uiso 0.4 1 calc R . P A 2
C50A C 0.1650(9) 0.6598(6) 0.4427(8) 0.062(3) Uani 0.4 1 d D U P A 2
H50A H 0.1492 0.6984 0.4123 0.075 Uiso 0.4 1 calc R . P A 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 O1 1.5797(12) . ?
Si1 C43 1.8741(17) . ?
Si1 C44 1.869(2) . ?
Si1 C45 1.894(3) . ?
Si1 C45A 1.894(4) . ?
Mg1 O1 1.8269(12) . ?
Mg1 N1 2.0269(12) . ?
Mg1 N2 2.0339(12) . ?
Mg1 C30 2.2781(15) . ?
N1 C2 1.327(2) . ?
N1 C18 1.4362(19) . ?
N2 C4 1.3270(18) . ?
N2 C6 1.4353(16) . ?
N3 C30 1.151(2) . ?
N3 C31 1.4065(18) . ?
C1 C2 1.513(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.408(2) . ?
C4 C5 1.516(2) . ?
C6 C7 1.4076(18) . ?
C6 C11 1.4057(19) . ?
C7 C8 1.392(2) . ?
C7 C15 1.5160(19) . ?
C8 C9 1.380(2) . ?
C9 C10 1.378(2) . ?
C10 C11 1.395(2) . ?
C11 C12 1.5170(19) . ?
C12 C13 1.533(2) . ?
C12 C14 1.528(2) . ?
C15 C16 1.517(3) . ?
C15 C17 1.516(2) . ?
C18 C19 1.404(2) . ?
C18 C23 1.402(2) . ?
C19 C20 1.391(3) . ?
C19 C27 1.517(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.523(2) . ?
C24 C25 1.535(3) . ?
C24 C26 1.512(3) . ?
C27 C28 1.534(2) . ?
C27 C29 1.528(2) . ?
C31 C32 1.395(2) . ?
C31 C36 1.404(2) . ?
C32 C33 1.396(2) . ?
C32 C40 1.514(2) . ?
C33 C34 1.387(3) . ?
C34 C35 1.369(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.514(3) . ?
C37 C38 1.502(4) . ?
C37 C39 1.512(3) . ?
C40 C41 1.516(3) . ?
C40 C42 1.523(2) . ?
C45 C46 1.374(8) . ?
C45 C50 1.399(8) . ?
C46 C47 1.389(8) . ?
C47 C48 1.365(8) . ?
C48 C49 1.382(9) . ?
C49 C50 1.389(8) . ?
C45A C46A 1.375(11) . ?
C45A C50A 1.403(11) . ?
C46A C47A 1.381(11) . ?
C47A C48A 1.369(11) . ?
C48A C49A 1.371(13) . ?
C49A C50A 1.402(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C43 111.07(8) . . ?
O1 Si1 C44 112.33(9) . . ?
O1 Si1 C45 111.9(3) . . ?
O1 Si1 C45A 104.9(5) . . ?
C43 Si1 C45 107.9(6) . . ?
C43 Si1 C45A 108.2(11) . . ?
C44 Si1 C43 107.18(8) . . ?
C44 Si1 C45 106.1(5) . . ?
C44 Si1 C45A 113.2(8) . . ?
O1 Mg1 N1 121.76(6) . . ?
O1 Mg1 N2 123.40(6) . . ?
O1 Mg1 C30 104.25(6) . . ?
N1 Mg1 N2 94.87(5) . . ?
N1 Mg1 C30 106.87(5) . . ?
N2 Mg1 C30 103.81(5) . . ?
Si1 O1 Mg1 166.19(10) . . ?
C2 N1 Mg1 121.57(10) . . ?
C2 N1 C18 119.92(12) . . ?
C18 N1 Mg1 118.45(9) . . ?
C4 N2 Mg1 121.46(9) . . ?
C4 N2 C6 118.63(11) . . ?
C6 N2 Mg1 119.90(8) . . ?
C30 N3 C31 175.96(16) . . ?
N1 C2 C1 119.96(15) . . ?
N1 C2 C3 123.92(13) . . ?
C3 C2 C1 116.10(14) . . ?
C2 C3 C4 130.31(13) . . ?
N2 C4 C3 124.01(13) . . ?
N2 C4 C5 120.22(13) . . ?
C3 C4 C5 115.77(13) . . ?
C7 C6 N2 118.80(11) . . ?
C11 C6 N2 120.81(12) . . ?
C11 C6 C7 120.31(12) . . ?
C6 C7 C15 121.47(12) . . ?
C8 C7 C6 118.71(12) . . ?
C8 C7 C15 119.82(12) . . ?
C9 C8 C7 121.18(13) . . ?
C10 C9 C8 119.82(14) . . ?
C9 C10 C11 121.21(14) . . ?
C6 C11 C12 122.52(13) . . ?
C10 C11 C6 118.66(13) . . ?
C10 C11 C12 118.74(13) . . ?
C11 C12 C13 112.68(13) . . ?
C11 C12 C14 109.62(14) . . ?
C14 C12 C13 109.95(14) . . ?
C7 C15 C16 111.19(14) . . ?
C7 C15 C17 112.28(14) . . ?
C17 C15 C16 109.86(16) . . ?
C19 C18 N1 120.18(14) . . ?
C23 C18 N1 118.91(13) . . ?
C23 C18 C19 120.74(15) . . ?
C18 C19 C27 121.48(15) . . ?
C20 C19 C18 118.42(17) . . ?
C20 C19 C27 120.10(15) . . ?
C21 C20 C19 121.33(17) . . ?
C20 C21 C22 119.77(18) . . ?
C21 C22 C23 121.06(19) . . ?
C18 C23 C24 121.61(15) . . ?
C22 C23 C18 118.66(16) . . ?
C22 C23 C24 119.73(17) . . ?
C23 C24 C25 111.34(16) . . ?
C26 C24 C23 110.71(19) . . ?
C26 C24 C25 111.86(19) . . ?
C19 C27 C28 112.24(16) . . ?
C19 C27 C29 110.76(17) . . ?
C29 C27 C28 110.29(15) . . ?
N3 C30 Mg1 174.02(13) . . ?
C32 C31 N3 117.35(13) . . ?
C32 C31 C36 124.91(14) . . ?
C36 C31 N3 117.72(15) . . ?
C31 C32 C33 116.03(15) . . ?
C31 C32 C40 121.44(13) . . ?
C33 C32 C40 122.51(15) . . ?
C34 C33 C32 120.90(18) . . ?
C35 C34 C33 120.98(16) . . ?
C34 C35 C36 121.54(17) . . ?
C31 C36 C37 121.43(16) . . ?
C35 C36 C31 115.62(18) . . ?
C35 C36 C37 122.95(17) . . ?
C38 C37 C36 111.4(3) . . ?
C38 C37 C39 110.3(2) . . ?
C39 C37 C36 113.81(18) . . ?
C32 C40 C41 110.27(14) . . ?
C32 C40 C42 113.38(14) . . ?
C41 C40 C42 110.74(17) . . ?
C46 C45 Si1 120.7(6) . . ?
C46 C45 C50 117.2(5) . . ?
C50 C45 Si1 122.0(6) . . ?
C45 C46 C47 122.4(6) . . ?
C48 C47 C46 119.5(6) . . ?
C47 C48 C49 119.9(6) . . ?
C48 C49 C50 120.1(6) . . ?
C49 C50 C45 120.7(6) . . ?
C46A C45A Si1 120.4(8) . . ?
C46A C45A C50A 116.2(7) . . ?
C50A C45A Si1 123.3(9) . . ?
C45A C46A C47A 121.8(9) . . ?
C48A C47A C46A 121.3(10) . . ?
C47A C48A C49A 119.2(9) . . ?
C48A C49A C50A 119.3(9) . . ?
C49A C50A C45A 122.0(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 191.7 24.2 ?
2 0.500 0.500 0.000 191.7 24.2 ?


