# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s16msh51-cpd-11
_database_code_depnum_ccdc_archive 'CCDC 1910885'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H71 B Mg N4 O2'
_chemical_formula_sum            'C44 H71 B Mg N4 O2'
_chemical_formula_weight         723.16
_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'
B B 0.0090 0.0039 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.3924(2)
_cell_length_b                   18.27700(10)
_cell_length_c                   22.9162(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8959.98(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28889
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119218
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.372
_diffrn_reflns_theta_min         3.720
_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 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                7502
_reflns_number_total             9008
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.067
_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)+(0.0579P)²+8.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1655
_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)
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), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), 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     iterative
_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 0.71298(3) 0.15353(3) 0.48443(3) 0.02923(16) Uani 1 1 d . . . . .
O1 O 0.52364(7) 0.12969(9) 0.60641(7) 0.0406(4) Uani 1 1 d . . . . .
O2 O 0.60240(8) 0.09803(11) 0.66726(7) 0.0488(4) Uani 1 1 d . . . . .
N1 N 0.80771(8) 0.16246(9) 0.49133(8) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.71021(9) 0.18326(9) 0.39874(8) 0.0340(4) Uani 1 1 d . . . . .
N3 N 0.66186(8) 0.08099(8) 0.53069(7) 0.0291(4) Uani 1 1 d . . . . .
N4 N 0.65641(8) 0.20070(9) 0.54693(8) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.73090(14) 0.29186(14) 0.33774(12) 0.0534(7) Uani 1 1 d . . . . .
H1A H 0.7314 0.2641 0.3022 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.7616 0.3301 0.3356 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.6902 0.3130 0.3432 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.74590(11) 0.24189(11) 0.38876(10) 0.0366(5) Uani 1 1 d . . . . .
C3 C 0.79741(10) 0.26197(11) 0.42287(10) 0.0367(5) Uani 1 1 d . . . . .
H3 H 0.8124 0.3089 0.4160 0.044 Uiso 1 1 calc R . . . .
C4 C 0.83023(10) 0.22237(11) 0.46607(10) 0.0348(5) Uani 1 1 d . . . . .
C5 C 0.89363(11) 0.25219(13) 0.48311(13) 0.0480(6) Uani 1 1 d . . . . .
H5A H 0.8890 0.2851 0.5155 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.9115 0.2779 0.4506 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.9206 0.2125 0.4941 0.072 Uiso 1 1 calc GR . . . .
C6 C 0.84815(10) 0.11704(11) 0.52656(11) 0.0392(5) Uani 1 1 d . . . . .
C7 C 0.88073(12) 0.06000(13) 0.49924(13) 0.0500(6) Uani 1 1 d . . . . .
C8 C 0.91997(15) 0.01590(15) 0.53371(17) 0.0679(9) Uani 1 1 d . . . . .
H8 H 0.9427 -0.0215 0.5162 0.081 Uiso 1 1 calc R . . . .
C9 C 0.92533(16) 0.02703(18) 0.59276(17) 0.0744(10) Uani 1 1 d . . . . .
H9 H 0.9521 -0.0022 0.6147 0.089 Uiso 1 1 calc R . . . .
C10 C 0.89170(14) 0.08054(17) 0.61904(15) 0.0643(8) Uani 1 1 d . . . . .
H10 H 0.8953 0.0871 0.6591 0.077 Uiso 1 1 calc R . . . .
C11 C 0.85183(11) 0.12606(14) 0.58730(12) 0.0469(6) Uani 1 1 d . . . . .
C12 C 0.81470(14) 0.18325(18) 0.61995(12) 0.0604(8) Uani 1 1 d . . . . .
H12 H 0.7849 0.2054 0.5927 0.073 Uiso 1 1 calc R . . . .
C13 C 0.77760(16) 0.1488(2) 0.67001(15) 0.0835(11) Uani 1 1 d . . . . .
H13A H 0.7496 0.1126 0.6547 0.125 Uiso 1 1 calc GR . . . .
H13B H 0.7540 0.1861 0.6897 0.125 Uiso 1 1 calc GR . . . .
H13C H 0.8059 0.1263 0.6971 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.85653(19) 0.2439(2) 0.64398(18) 0.0860(11) Uani 1 1 d . . . . .
H14A H 0.8311 0.2806 0.6622 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.8799 0.2654 0.6126 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.8848 0.2236 0.6722 0.129 Uiso 1 1 calc GR . . . .
C15 C 0.87282(14) 0.04528(15) 0.43488(14) 0.0582(7) Uani 1 1 d . . . . .
H15 H 0.8301 0.0596 0.4245 0.070 Uiso 1 1 calc R . . . .
C16 C 0.8797(2) -0.03607(17) 0.41950(18) 0.0874(12) Uani 1 1 d . . . . .
H16A H 0.9224 -0.0508 0.4248 0.131 Uiso 1 1 calc GR . . . .
H16B H 0.8678 -0.0437 0.3796 0.131 Uiso 1 1 calc GR . . . .
H16C H 0.8532 -0.0646 0.4445 0.131 Uiso 1 1 calc GR . . . .
C17 C 0.91658(18) 0.09043(17) 0.39741(16) 0.0731(9) Uani 1 1 d . . . . .
H17A H 0.9066 0.1414 0.4017 0.110 Uiso 1 1 calc GR . . . .
H17B H 0.9119 0.0764 0.3573 0.110 Uiso 1 1 calc GR . . . .
H17C H 0.9589 0.0821 0.4095 0.110 Uiso 1 1 calc GR . . . .
C18 C 0.66818(13) 0.15996(12) 0.35341(10) 0.0427(5) Uani 1 1 d . . . . .
C19 C 0.60450(13) 0.17776(14) 0.35580(11) 0.0492(6) Uani 1 1 d . . . . .
C20 C 0.56663(16) 0.15707(18) 0.30862(13) 0.0681(9) Uani 1 1 d . . . . .
H20 H 0.5244 0.1692 0.3087 0.082 Uiso 1 1 calc R . . . .
C21 C 0.5914(2) 0.1188(2) 0.26190(13) 0.0790(12) Uani 1 1 d . . . . .
H21 H 0.5659 0.1068 0.2304 0.095 Uiso 1 1 calc R . . . .
C22 C 0.6525(2) 0.09860(18) 0.26166(13) 0.0721(10) Uani 1 1 d . . . . .
H22 H 0.6681 0.0718 0.2304 0.087 Uiso 1 1 calc R . . . .
C23 C 0.69212(16) 0.11711(15) 0.30701(11) 0.0569(7) Uani 1 1 d . . . . .
C24 C 0.75919(19) 0.09118(17) 0.30534(13) 0.0711(9) Uani 1 1 d . . . . .
H24 H 0.7788 0.1055 0.3423 0.085 Uiso 1 1 calc R . . . .
C25 C 0.7630(3) 0.0079(2) 0.3009(2) 0.1175(18) Uani 1 1 d . . . . .
H25A H 0.7455 -0.0136 0.3355 0.176 Uiso 1 1 calc GR . . . .
H25B H 0.8060 -0.0066 0.2973 0.176 Uiso 1 1 calc GR . . . .
H25C H 0.7401 -0.0083 0.2674 0.176 Uiso 1 1 calc GR . . . .
C26 C 0.7964(2) 0.1265(2) 0.25630(18) 0.0964(13) Uani 1 1 d . . . . .
H26A H 0.7779 0.1139 0.2195 0.145 Uiso 1 1 calc GR . . . .
H26B H 0.8387 0.1091 0.2574 0.145 Uiso 1 1 calc GR . . . .
H26C H 0.7960 0.1787 0.2610 0.145 Uiso 1 1 calc GR . . . .
C27 C 0.57522(11) 0.21525(14) 0.40784(11) 0.0459(6) Uani 1 1 d . . . . .
H27 H 0.6088 0.2279 0.4351 0.055 Uiso 1 1 calc R . . . .
C28 C 0.53093(12) 0.16203(15) 0.43882(13) 0.0546(7) Uani 1 1 d . . . . .
H28A H 0.4962 0.1511 0.4138 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.5159 0.1840 0.4742 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.5529 0.1177 0.4479 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.54060(14) 0.28560(16) 0.39213(15) 0.0643(8) Uani 1 1 d . . . . .
H29A H 0.5693 0.3196 0.3747 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.5231 0.3067 0.4268 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.5077 0.2747 0.3650 0.096 Uiso 1 1 calc GR . . . .
C30 C 0.63586(9) 0.13451(11) 0.56280(9) 0.0283(4) Uani 1 1 d . . . . .
C31 C 0.65409(11) 0.00183(11) 0.53724(10) 0.0374(5) Uani 1 1 d . . . . .
C32 C 0.68567(16) -0.02513(15) 0.59336(13) 0.0634(8) Uani 1 1 d . . . . .
H32A H 0.7292 -0.0126 0.5925 0.095 Uiso 1 1 calc GR . . . .
H32B H 0.6813 -0.0773 0.5962 0.095 Uiso 1 1 calc GR . . . .
H32C H 0.6663 -0.0024 0.6265 0.095 Uiso 1 1 calc GR . . . .
C33 C 0.58594(13) -0.02155(13) 0.53429(15) 0.0574(7) Uani 1 1 d . . . . .
H33A H 0.5638 -0.0019 0.5672 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.5834 -0.0740 0.5350 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.5676 -0.0035 0.4989 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.68891(13) -0.03138(13) 0.48551(12) 0.0511(6) Uani 1 1 d . . . . .
H34A H 0.6704 -0.0146 0.4498 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.6863 -0.0838 0.4874 0.077 Uiso 1 1 calc GR . . . .
H34C H 0.7320 -0.0167 0.4868 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.63879(11) 0.27166(12) 0.57246(12) 0.0427(6) Uani 1 1 d . . . . .
C36 C 0.64856(16) 0.27477(19) 0.63783(14) 0.0740(10) Uani 1 1 d . . . . .
H36A H 0.6200 0.2419 0.6567 0.111 Uiso 1 1 calc GR . . . .
H36B H 0.6413 0.3237 0.6514 0.111 Uiso 1 1 calc GR . . . .
H36C H 0.6907 0.2607 0.6469 0.111 Uiso 1 1 calc GR . . . .
C37 C 0.68275(15) 0.32726(14) 0.54395(18) 0.0742(11) Uani 1 1 d . . . . .
H37A H 0.7251 0.3164 0.5547 0.111 Uiso 1 1 calc GR . . . .
H37B H 0.6722 0.3756 0.5570 0.111 Uiso 1 1 calc GR . . . .
H37C H 0.6785 0.3246 0.5023 0.111 Uiso 1 1 calc GR . . . .
C38 C 0.57178(12) 0.29369(14) 0.55798(15) 0.0561(7) Uani 1 1 d . . . . .
H38A H 0.5671 0.2977 0.5164 0.084 Uiso 1 1 calc GR . . . .
H38B H 0.5626 0.3400 0.5758 0.084 Uiso 1 1 calc GR . . . .
H38C H 0.5435 0.2573 0.5726 0.084 Uiso 1 1 calc GR . . . .
C39 C 0.54611(12) 0.08559(16) 0.70138(10) 0.0481(6) Uani 1 1 d . . . . .
C40 C 0.49278(11) 0.11684(15) 0.66220(10) 0.0458(6) Uani 1 1 d . . . . .
C41 C 0.43873(14) 0.0671(2) 0.65158(16) 0.0810(11) Uani 1 1 d . . . . .
H41A H 0.4094 0.0906 0.6260 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.4187 0.0560 0.6880 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.4533 0.0226 0.6339 0.122 Uiso 1 1 calc GR . . . .
C42 C 0.47028(19) 0.1917(2) 0.68348(15) 0.0860(12) Uani 1 1 d . . . . .
H42A H 0.5056 0.2235 0.6887 0.129 Uiso 1 1 calc GR . . . .
H42B H 0.4487 0.1861 0.7199 0.129 Uiso 1 1 calc GR . . . .
H42C H 0.4424 0.2125 0.6551 0.129 Uiso 1 1 calc GR . . . .
C43 C 0.54199(17) 0.0032(2) 0.71020(18) 0.0827(11) Uani 1 1 d . . . . .
H43A H 0.5338 -0.0201 0.6735 0.124 Uiso 1 1 calc GR . . . .
H43B H 0.5088 -0.0077 0.7370 0.124 Uiso 1 1 calc GR . . . .
H43C H 0.5808 -0.0145 0.7257 0.124 Uiso 1 1 calc GR . . . .
C44 C 0.55558(17) 0.1217(2) 0.75941(13) 0.0800(11) Uani 1 1 d . . . . .
H44A H 0.5932 0.1035 0.7770 0.120 Uiso 1 1 calc GR . . . .
H44B H 0.5206 0.1112 0.7843 0.120 Uiso 1 1 calc GR . . . .
H44C H 0.5590 0.1737 0.7541 0.120 Uiso 1 1 calc GR . . . .
B1 B 0.58601(11) 0.12058(13) 0.61322(10) 0.0309(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0394(18) . ?
Mg1 N2 2.0384(19) . ?
Mg1 N3 2.0193(17) . ?
Mg1 N4 2.0638(18) . ?
Mg1 C2 2.813(2) . ?
Mg1 C4 2.838(2) . ?
Mg1 C30 2.463(2) . ?
O1 C40 1.458(3) . ?
O1 B1 1.354(3) . ?
O2 C39 1.454(3) . ?
O2 B1 1.352(3) . ?
N1 C4 1.329(3) . ?
N1 C6 1.445(3) . ?
N2 C2 1.335(3) . ?
N2 C18 1.438(3) . ?
N3 C30 1.344(3) . ?
N3 C31 1.464(3) . ?
N4 C30 1.338(3) . ?
N4 C35 1.472(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.518(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(3) . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.402(3) . ?
C6 C11 1.404(4) . ?
C7 C8 1.406(4) . ?
C7 C15 1.509(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C11 C12 1.511(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.530(4) . ?
C12 C14 1.527(5) . ?
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 1.535(4) . ?
C15 C17 1.515(4) . ?
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 1.402(4) . ?
C18 C23 1.416(4) . ?
C19 C20 1.403(4) . ?
C19 C27 1.511(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C23 C24 1.511(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.527(5) . ?
C24 C26 1.520(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 1.532(3) . ?
C27 C29 1.527(4) . ?
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 B1 1.593(3) . ?
C31 C32 1.534(4) . ?
C31 C33 1.521(3) . ?
C31 C34 1.526(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.514(4) . ?
C35 C37 1.531(3) . ?
C35 C38 1.525(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.560(3) . ?
C39 C43 1.521(4) . ?
C39 C44 1.499(4) . ?
C40 C41 1.491(4) . ?
C40 C42 1.530(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
N1 Mg1 N4 119.70(8) . . ?
N1 Mg1 C2 76.45(7) . . ?
N1 Mg1 C4 25.51(6) . . ?
N1 Mg1 C30 128.34(8) . . ?
N2 Mg1 N1 94.72(8) . . ?
N2 Mg1 N4 122.70(8) . . ?
N2 Mg1 C2 26.27(7) . . ?
N2 Mg1 C4 76.39(7) . . ?
N2 Mg1 C30 136.10(8) . . ?
N3 Mg1 N1 123.37(8) . . ?
N3 Mg1 N2 131.68(8) . . ?
N3 Mg1 N4 65.95(7) . . ?
N3 Mg1 C2 157.19(8) . . ?
N3 Mg1 C4 147.96(7) . . ?
N3 Mg1 C30 33.06(6) . . ?
N4 Mg1 C2 116.61(7) . . ?
N4 Mg1 C4 115.85(7) . . ?
N4 Mg1 C30 32.89(6) . . ?
C2 Mg1 C4 53.74(7) . . ?
C30 Mg1 C2 144.79(7) . . ?
C30 Mg1 C4 139.70(7) . . ?
B1 O1 C40 108.99(17) . . ?
B1 O2 C39 109.00(18) . . ?
C4 N1 Mg1 113.11(14) . . ?
C4 N1 C6 119.97(18) . . ?
C6 N1 Mg1 126.30(13) . . ?
C2 N2 Mg1 111.24(15) . . ?
C2 N2 C18 118.12(18) . . ?
C18 N2 Mg1 129.42(14) . . ?
C30 N3 Mg1 91.92(12) . . ?
C30 N3 C31 128.02(17) . . ?
C31 N3 Mg1 139.84(14) . . ?
C30 N4 Mg1 90.20(12) . . ?
C30 N4 C35 127.21(17) . . ?
C35 N4 Mg1 142.58(14) . . ?
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 . . ?
N2 C2 Mg1 42.50(11) . . ?
N2 C2 C1 119.6(2) . . ?
N2 C2 C3 124.4(2) . . ?
C1 C2 Mg1 153.25(17) . . ?
C3 C2 Mg1 84.98(13) . . ?
C3 C2 C1 116.0(2) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.39(19) . . ?
C4 C3 H3 114.8 . . ?
N1 C4 Mg1 41.38(10) . . ?
N1 C4 C3 123.2(2) . . ?
N1 C4 C5 120.6(2) . . ?
C3 C4 Mg1 83.78(12) . . ?
C3 C4 C5 116.21(19) . . ?
C5 C4 Mg1 156.06(17) . . ?
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 118.4(2) . . ?
C7 C6 C11 120.2(2) . . ?
C11 C6 N1 121.3(2) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C15 120.9(2) . . ?
C8 C7 C15 120.9(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C12 122.9(2) . . ?
C10 C11 C6 118.8(3) . . ?
C10 C11 C12 118.4(3) . . ?
C11 C12 H12 108.1 . . ?
C11 C12 C13 111.1(3) . . ?
C11 C12 C14 111.9(2) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 109.4(3) . . ?
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 107.1 . . ?
C7 C15 C16 112.7(3) . . ?
C7 C15 C17 112.8(3) . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C17 C15 C16 109.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.7(2) . . ?
C19 C18 C23 120.6(2) . . ?
C23 C18 N2 118.7(2) . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 C27 122.6(2) . . ?
C20 C19 C27 119.4(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 122.4(3) . . ?
C22 C23 C18 118.6(3) . . ?
C22 C23 C24 119.1(3) . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C25 111.4(4) . . ?
C23 C24 C26 112.5(3) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.9 . . ?
C19 C27 C28 109.5(2) . . ?
C19 C27 C29 113.4(2) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 Mg1 55.02(10) . . ?
N3 C30 B1 123.89(17) . . ?
N4 C30 Mg1 56.91(10) . . ?
N4 C30 N3 111.93(17) . . ?
N4 C30 B1 124.17(18) . . ?
B1 C30 Mg1 178.91(14) . . ?
N3 C31 C32 110.7(2) . . ?
N3 C31 C33 112.45(18) . . ?
N3 C31 C34 104.95(17) . . ?
C33 C31 C32 111.7(2) . . ?
C33 C31 C34 108.8(2) . . ?
C34 C31 C32 108.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 113.0(2) . . ?
N4 C35 C37 104.94(18) . . ?
N4 C35 C38 112.76(19) . . ?
C36 C35 C37 108.2(3) . . ?
C36 C35 C38 109.6(2) . . ?
C38 C35 C37 108.0(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 103.83(18) . . ?
O2 C39 C43 105.9(2) . . ?
O2 C39 C44 107.2(2) . . ?
C43 C39 C40 113.3(2) . . ?
C44 C39 C40 116.6(3) . . ?
C44 C39 C43 109.0(3) . . ?
O1 C40 C39 103.44(17) . . ?
O1 C40 C41 107.8(2) . . ?
O1 C40 C42 106.1(2) . . ?
C41 C40 C39 116.0(2) . . ?
C41 C40 C42 110.7(3) . . ?
C42 C40 C39 112.0(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 B1 C30 123.83(19) . . ?
O2 B1 O1 113.51(19) . . ?
O2 B1 C30 122.66(19) . . ?

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 N1 C4 C3 -20.4(3) . . . . ?
Mg1 N1 C4 C5 159.18(17) . . . . ?
Mg1 N1 C6 C7 99.6(2) . . . . ?
Mg1 N1 C6 C11 -76.1(3) . . . . ?
Mg1 N2 C2 C1 -154.20(18) . . . . ?
Mg1 N2 C2 C3 25.3(3) . . . . ?
Mg1 N2 C18 C19 65.9(3) . . . . ?
Mg1 N2 C18 C23 -112.6(2) . . . . ?
Mg1 N3 C30 N4 0.55(17) . . . . ?
Mg1 N3 C30 B1 179.94(17) . . . . ?
Mg1 N3 C31 C32 103.6(3) . . . . ?
Mg1 N3 C31 C33 -130.7(2) . . . . ?
Mg1 N3 C31 C34 -12.6(3) . . . . ?
Mg1 N4 C30 N3 -0.54(17) . . . . ?
Mg1 N4 C30 B1 -179.93(18) . . . . ?
Mg1 N4 C35 C36 -123.8(3) . . . . ?
Mg1 N4 C35 C37 -6.1(4) . . . . ?
Mg1 N4 C35 C38 111.2(3) . . . . ?
Mg1 C2 C3 C4 29.7(2) . . . . ?
O2 C39 C40 O1 10.8(3) . . . . ?
O2 C39 C40 C41 128.7(3) . . . . ?
O2 C39 C40 C42 -103.0(3) . . . . ?
N1 C6 C7 C8 -179.9(2) . . . . ?
N1 C6 C7 C15 -1.3(3) . . . . ?
N1 C6 C11 C10 180.0(2) . . . . ?
N1 C6 C11 C12 -0.3(4) . . . . ?
N2 C2 C3 C4 12.9(4) . . . . ?
N2 C18 C19 C20 176.4(2) . . . . ?
N2 C18 C19 C27 -6.1(3) . . . . ?
N2 C18 C23 C22 -176.1(2) . . . . ?
N2 C18 C23 C24 3.8(3) . . . . ?
N3 C30 B1 O1 -100.3(3) . . . . ?
N3 C30 B1 O2 79.4(3) . . . . ?
N4 C30 B1 O1 79.0(3) . . . . ?
N4 C30 B1 O2 -101.3(3) . . . . ?
C1 C2 C3 C4 -167.6(2) . . . . ?
C2 N2 C18 C19 -100.3(2) . . . . ?
C2 N2 C18 C23 81.2(3) . . . . ?
C2 C3 C4 Mg1 -29.5(2) . . . . ?
C2 C3 C4 N1 -16.1(4) . . . . ?
C2 C3 C4 C5 164.3(2) . . . . ?
C4 N1 C6 C7 -90.0(3) . . . . ?
C4 N1 C6 C11 94.3(3) . . . . ?
C6 N1 C4 Mg1 -171.5(3) . . . . ?
C6 N1 C4 C3 168.1(2) . . . . ?
C6 N1 C4 C5 -12.4(3) . . . . ?
C6 C7 C8 C9 1.5(5) . . . . ?
C6 C7 C15 C16 -148.1(3) . . . . ?
C6 C7 C15 C17 86.8(3) . . . . ?
C6 C11 C12 C13 126.9(3) . . . . ?
C6 C11 C12 C14 -110.5(3) . . . . ?
C7 C6 C11 C10 4.4(4) . . . . ?
C7 C6 C11 C12 -176.0(2) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C7 C15 C16 30.5(4) . . . . ?
C8 C7 C15 C17 -94.5(3) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C6 -1.8(4) . . . . ?
C9 C10 C11 C12 178.5(3) . . . . ?
C10 C11 C12 C13 -53.4(4) . . . . ?
C10 C11 C12 C14 69.1(4) . . . . ?
C11 C6 C7 C8 -4.2(4) . . . . ?
C11 C6 C7 C15 174.5(2) . . . . ?
C15 C7 C8 C9 -177.2(3) . . . . ?
C18 N2 C2 Mg1 168.6(3) . . . . ?
C18 N2 C2 C1 14.4(3) . . . . ?
C18 N2 C2 C3 -166.2(2) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C18 C19 C27 C28 -111.6(2) . . . . ?
C18 C19 C27 C29 125.0(2) . . . . ?
C18 C23 C24 C25 122.7(3) . . . . ?
C18 C23 C24 C26 -113.0(3) . . . . ?
C19 C18 C23 C22 5.5(4) . . . . ?
C19 C18 C23 C24 -174.6(2) . . . . ?
C19 C20 C21 C22 2.0(4) . . . . ?
C20 C19 C27 C28 65.9(3) . . . . ?
C20 C19 C27 C29 -57.5(3) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C21 C22 C23 C18 -2.0(4) . . . . ?
C21 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C25 -57.5(4) . . . . ?
C22 C23 C24 C26 66.9(4) . . . . ?
C23 C18 C19 C20 -5.2(3) . . . . ?
C23 C18 C19 C27 172.3(2) . . . . ?
C27 C19 C20 C21 -176.1(2) . . . . ?
C30 N3 C31 C32 -69.3(3) . . . . ?
C30 N3 C31 C33 56.4(3) . . . . ?
C30 N3 C31 C34 174.5(2) . . . . ?
C30 N4 C35 C36 54.5(3) . . . . ?
C30 N4 C35 C37 172.2(2) . . . . ?
C30 N4 C35 C38 -70.5(3) . . . . ?
C31 N3 C30 Mg1 175.4(2) . . . . ?
C31 N3 C30 N4 176.00(19) . . . . ?
C31 N3 C30 B1 -4.6(3) . . . . ?
C35 N4 C30 Mg1 -178.9(2) . . . . ?
C35 N4 C30 N3 -179.5(2) . . . . ?
C35 N4 C30 B1 1.1(3) . . . . ?
C39 O2 B1 O1 3.7(3) . . . . ?
C39 O2 B1 C30 -176.0(2) . . . . ?
C40 O1 B1 O2 4.0(3) . . . . ?
C40 O1 B1 C30 -176.3(2) . . . . ?
C43 C39 C40 O1 -103.6(3) . . . . ?
C43 C39 C40 C41 14.2(4) . . . . ?
C43 C39 C40 C42 142.5(3) . . . . ?
C44 C39 C40 O1 128.5(3) . . . . ?
C44 C39 C40 C41 -113.6(3) . . . . ?
C44 C39 C40 C42 14.7(4) . . . . ?
B1 O1 C40 C39 -9.2(3) . . . . ?
B1 O1 C40 C41 -132.5(2) . . . . ?
B1 O1 C40 C42 108.8(3) . . . . ?
B1 O2 C39 C40 -9.1(3) . . . . ?
B1 O2 C39 C43 110.5(2) . . . . ?
B1 O2 C39 C44 -133.1(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_s17msh28-16BN
_database_code_depnum_ccdc_archive 'CCDC 1910888'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C46 H68 B Mg N3 O2)'
_chemical_formula_sum            'C92 H136 B2 Mg2 N6 O4'
_chemical_formula_weight         1460.30
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.0251(3)
_cell_length_b                   18.0591(2)
_cell_length_c                   22.6756(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.285(1)
_cell_angle_gamma                90
_cell_volume                     8724.55(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39731
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1990
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.699
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.179
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            125364
_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         73.489
_diffrn_reflns_theta_min         3.208
_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 0.996

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                14894
_reflns_number_total             17508
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         17508
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.040
_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)+(0.0650P)²+6.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1545
_refine_special_details          
;
The asymmetric unit in s17msh28 contains 2 molecules of the magnesium 
complex. The dipp moiety attached to N2 was modelled for 60:40 disorder 
over 2 proximate sites. There may also be some less well resolved 
disorder pertaining to the dipp based on C6, but this has not been 
sculpted into the motif as presented. Phenyl rings in the disordered 
components were treated as rings hexagons in the refinement, and ADP 
restraints were included for all fractional-occupancy carbon atoms.
;
_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. Uiso/Uaniso restraints and constraints
C28 \\sim C28 \\sim C28 \\sim C28 \\sim N2 \\sim C27 \\sim C27 \\sim C27 \\sim
C27 \\sim C27 \\sim C29 \\sim C29 \\sim C29 \\sim C29 \\sim C29 \\sim C24 \\sim
C24 \\sim C24 \\sim C24 \\sim C0AA \\sim C0AA \\sim C0AA \\sim C26 \\sim C26
\\sim C18 \\sim C18 \\sim C18 \\sim C18 \\sim C19 \\sim C19 \\sim C19 \\sim C19
\\sim C20 \\sim C20 \\sim C20 \\sim C20 \\sim C21 \\sim C21 \\sim C21 \\sim C21
\\sim C22 \\sim C22 \\sim C22 \\sim C22 \\sim C23 \\sim C23 \\sim C23 \\sim
C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.005
C2 \\sim C18A \\sim C18A \\sim C18A \\sim C18A \\sim C19A \\sim C19A \\sim C19A
\\sim C19A \\sim C19A \\sim C20A \\sim C20A \\sim C20A \\sim C21A \\sim C21A
\\sim C21A \\sim C21A \\sim C22A \\sim C22A \\sim C22A \\sim C22A \\sim C22A
\\sim C23A \\sim C23A \\sim C23A \\sim C23A \\sim C24A \\sim C24A \\sim C24A
\\sim C24A \\sim C24A \\sim C24A \\sim C26A \\sim C26A \\sim C26A \\sim C26A
\\sim C26A \\sim C26A \\sim C25 \\sim C25 \\sim C25 \\sim C25 \\sim C25 \\sim
C27A \\sim C27A \\sim C27A \\sim C27A \\sim C27A \\sim C27A \\sim C27A \\sim
C27A \\sim C29A \\sim C29A \\sim C29A \\sim C29A \\sim C29A \\sim C29A \\sim
C29A \\sim C29A \\sim N2 \\sim N2 \\sim N2 \\sim N2 \\sim Mg1 \\sim C28A \\sim
C28A \\sim C28A \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.005
3. Others
 Fixed Sof: C18(0.6) C19(0.6) C20(0.6) H20(0.6) C21(0.6) H21(0.6) C22(0.6)
 H22(0.6) C23(0.6) C24(0.6) H24(0.6) C25(0.4) H25A(0.4) H25B(0.4) H25C(0.4)
 C26(0.6) H26A(0.6) H26B(0.6) H26C(0.6) C27(0.6) H27(0.6) C28(0.6) H28A(0.6)
 H28B(0.6) H28C(0.6) C29(0.6) H29A(0.6) H29B(0.6) H29C(0.6) C18A(0.4) C19A(0.4)
 C20A(0.4) H20A(0.4) C21A(0.4) H21A(0.4) C22A(0.4) H22A(0.4) C23A(0.4)
 C24A(0.4) H24A(0.4) C26A(0.4) H26D(0.4) H26E(0.4) H26F(0.4) C27A(0.4)
 H27A(0.4) C28A(0.4) H28D(0.4) H28E(0.4) H28F(0.4) C29A(0.4) H29D(0.4)
 H29E(0.4) H29F(0.4) C0AA(0.6) H0AA(0.6) H0AB(0.6) H0AC(0.6)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30), C24A(H24A), C27A(H27A),
 C58(H58), C61(H61), C70(H70), C73(H73), C76(H76)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C20A(H20A), C21A(H21A), C22A(H22A),
 C49(H49), C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82)
4.c Fitted hexagon refined as free rotating group:
 C18(C19,C20,C21,C22,C23), C18A(C19A,C20A,C21A,C22A,C23A)
4.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), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C26A(H26D,H26E,H26F), C28A(H28D,H28E,
 H28F), C29A(H29D,H29E,H29F), C0AA(H0AA,H0AB,H0AC), C47(H47A,H47B,H47C),
 C51(H51A,H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.29308(3) 0.62067(3) 1.04352(3) 0.02556(13) Uani 1 1 d . U . . .
O1 O 0.34647(7) 0.65596(7) 1.13663(6) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.43193(8) 0.62393(9) 1.22512(7) 0.0529(4) Uani 1 1 d . . . . .
N1 N 0.19919(7) 0.63853(9) 1.01604(7) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.30397(8) 0.68952(9) 0.97687(8) 0.0340(4) Uani 1 1 d . U . . .
N3 N 0.38777(7) 0.52924(8) 1.14062(7) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.29384(13) 0.82151(12) 0.94654(13) 0.0519(6) Uani 1 1 d . . . . .
H1A H 0.3285 0.8444 0.9799 0.078 Uiso 1 1 calc GR . . . .
H1B H 0.2595 0.8558 0.9311 0.078 Uiso 1 1 calc GR . . . .
H1C H 0.3065 0.8076 0.9123 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.27342(10) 0.75314(11) 0.97235(9) 0.0360(4) Uani 1 1 d . U . . .
C3 C 0.22260(10) 0.76254(11) 0.99144(9) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.2130 0.8115 0.9966 0.042 Uiso 1 1 calc R . . . .
C4 C 0.18379(9) 0.70954(11) 1.00409(9) 0.0330(4) Uani 1 1 d . . . . .
C5 C 0.12194(10) 0.73860(13) 1.00346(13) 0.0513(6) Uani 1 1 d . . . . .
H5A H 0.0973 0.7572 0.9618 0.077 Uiso 1 1 calc GR . . . .
H5B H 0.1297 0.7778 1.0341 0.077 Uiso 1 1 calc GR . . . .
H5C H 0.0996 0.6993 1.0141 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.15361(9) 0.58396(12) 1.01709(12) 0.0415(5) Uani 1 1 d . . . . .
C7 C 0.11315(11) 0.55203(14) 0.95966(15) 0.0589(7) Uani 1 1 d . . . . .
C8 C 0.07188(14) 0.49687(17) 0.9625(2) 0.0860(12) Uani 1 1 d . . . . .
H8 H 0.0441 0.4766 0.9246 0.103 Uiso 1 1 calc R . . . .
C9 C 0.07074(16) 0.47183(19) 1.0179(3) 0.1053(16) Uani 1 1 d . . . . .
H9 H 0.0429 0.4346 1.0180 0.126 Uiso 1 1 calc R . . . .
C10 C 0.11100(16) 0.50153(19) 1.0743(2) 0.0881(12) Uani 1 1 d . . . . .
H10 H 0.1105 0.4835 1.1125 0.106 Uiso 1 1 calc R . . . .
C11 C 0.15298(11) 0.55872(14) 1.07541(14) 0.0562(7) Uani 1 1 d . . . . .
C12 C 0.19378(14) 0.59128(18) 1.13777(14) 0.0656(8) Uani 1 1 d . . . . .
H12 H 0.2242 0.6239 1.1301 0.079 Uiso 1 1 calc R . . . .
C13 C 0.23073(18) 0.5321(2) 1.18588(17) 0.0941(12) Uani 1 1 d . . . . .
H13A H 0.2020 0.5000 1.1951 0.141 Uiso 1 1 calc GR . . . .
H13B H 0.2579 0.5556 1.2244 0.141 Uiso 1 1 calc GR . . . .
H13C H 0.2554 0.5036 1.1682 0.141 Uiso 1 1 calc GR . . . .
C14 C 0.1554(2) 0.6385(2) 1.1660(2) 0.1038(14) Uani 1 1 d . . . . .
H14A H 0.1343 0.6772 1.1367 0.156 Uiso 1 1 calc GR . . . .
H14B H 0.1828 0.6599 1.2055 0.156 Uiso 1 1 calc GR . . . .
H14C H 0.1248 0.6079 1.1737 0.156 Uiso 1 1 calc GR . . . .
C15 C 0.11285(14) 0.57435(19) 0.89550(15) 0.0711(8) Uani 1 1 d . . . . .
H15 H 0.1500 0.6051 0.9026 0.085 Uiso 1 1 calc R . . . .
C16 C 0.1167(2) 0.5069(3) 0.85643(18) 0.124(2) Uani 1 1 d . . . . .
H16A H 0.1542 0.4795 0.8795 0.186 Uiso 1 1 calc GR . . . .
H16B H 0.1177 0.5230 0.8165 0.186 Uiso 1 1 calc GR . . . .
H16C H 0.0807 0.4759 0.8488 0.186 Uiso 1 1 calc GR . . . .
C17 C 0.0554(2) 0.6190(2) 0.8565(2) 0.1081(14) Uani 1 1 d . . . . .
H17A H 0.0184 0.5897 0.8483 0.162 Uiso 1 1 calc GR . . . .
H17B H 0.0582 0.6329 0.8168 0.162 Uiso 1 1 calc GR . . . .
H17C H 0.0533 0.6628 0.8796 0.162 Uiso 1 1 calc GR . . . .
C18 C 0.3488(2) 0.6795(4) 0.9449(2) 0.0391(13) Uani 0.6 1 d . U P A 1
C19 C 0.32645(16) 0.6486(3) 0.8843(2) 0.0456(12) Uani 0.6 1 d G U P A 1
C20 C 0.36807(19) 0.6294(3) 0.85561(16) 0.0532(13) Uani 0.6 1 d G U P A 1
H20 H 0.3531 0.6087 0.8150 0.064 Uiso 0.6 1 calc R . P A 1
C21 C 0.43206(18) 0.6412(3) 0.88762(19) 0.0570(13) Uani 0.6 1 d G U P A 1
H21 H 0.4599 0.6284 0.8685 0.068 Uiso 0.6 1 calc R . P A 1
C22 C 0.45443(17) 0.6722(3) 0.94827(19) 0.0565(13) Uani 0.6 1 d G U P A 1
H22 H 0.4972 0.6801 0.9697 0.068 Uiso 0.6 1 calc R . P A 1
C23 C 0.4128(2) 0.6913(3) 0.97691(19) 0.0426(11) Uani 0.6 1 d G U P A 1
C24 C 0.4415(4) 0.7281(4) 1.0408(4) 0.0518(13) Uani 0.6 1 d . U P A 1
H24 H 0.4068 0.7410 1.0540 0.062 Uiso 0.6 1 calc R . P A 1
C25 C 0.4925(6) 0.6771(9) 1.0678(8) 0.112(4) Uani 0.4 1 d . U P A 2
H25A H 0.4777 0.6346 1.0833 0.167 Uiso 0.4 1 calc GR . P A 2
H25B H 0.5159 0.7085 1.1030 0.167 Uiso 0.4 1 calc GR . P A 2
H25C H 0.5191 0.6613 1.0463 0.167 Uiso 0.4 1 calc GR . P A 2
C26 C 0.4763(3) 0.7993(4) 1.0408(4) 0.0691(16) Uani 0.6 1 d . U P A 1
H26A H 0.4893 0.8221 1.0821 0.104 Uiso 0.6 1 calc GR . P A 1
H26B H 0.4491 0.8324 1.0093 0.104 Uiso 0.6 1 calc GR . P A 1
H26C H 0.5125 0.7885 1.0311 0.104 Uiso 0.6 1 calc GR . P A 1
C27 C 0.2564(3) 0.6323(3) 0.8491(3) 0.0561(13) Uani 0.6 1 d . U P A 1
H27 H 0.2413 0.6111 0.8805 0.067 Uiso 0.6 1 calc R . P A 1
C28 C 0.2174(3) 0.7025(4) 0.8227(2) 0.0639(14) Uani 0.6 1 d . U P A 1
H28A H 0.2368 0.7312 0.7996 0.096 Uiso 0.6 1 calc GR . P A 1
H28B H 0.2152 0.7314 0.8574 0.096 Uiso 0.6 1 calc GR . P A 1
H28C H 0.1758 0.6887 0.7948 0.096 Uiso 0.6 1 calc GR . P A 1
C29 C 0.2432(3) 0.5748(3) 0.7955(2) 0.0706(13) Uani 0.6 1 d . U P A 1
H29A H 0.1990 0.5643 0.7773 0.106 Uiso 0.6 1 calc GR . P A 1
H29B H 0.2658 0.5301 0.8127 0.106 Uiso 0.6 1 calc GR . P A 1
H29C H 0.2564 0.5940 0.7632 0.106 Uiso 0.6 1 calc GR . P A 1
C30 C 0.33373(8) 0.51468(10) 1.08106(8) 0.0262(3) Uani 1 1 d . . . . .
H30 H 0.3028 0.4839 1.0897 0.031 Uiso 1 1 calc R . . . .
C31 C 0.34464(8) 0.48583(9) 1.02527(8) 0.0261(3) Uani 1 1 d . . . . .
C32 C 0.29466(10) 0.45261(11) 0.97529(9) 0.0368(4) Uani 1 1 d . . . . .
H32 H 0.2562 0.4465 0.9793 0.044 Uiso 1 1 calc R . . . .
C33 C 0.30156(13) 0.42874(13) 0.92012(10) 0.0485(6) Uani 1 1 d . . . . .
H33 H 0.2677 0.4071 0.8878 0.058 Uiso 1 1 calc R . . . .
C34 C 0.35774(13) 0.43657(13) 0.91252(10) 0.0499(6) Uani 1 1 d . . . . .
H34 H 0.3622 0.4199 0.8756 0.060 Uiso 1 1 calc R . . . .
C35 C 0.40741(12) 0.46955(13) 0.96052(11) 0.0451(5) Uani 1 1 d . . . . .
H35 H 0.4455 0.4756 0.9558 0.054 Uiso 1 1 calc R . . . .
C36 C 0.40112(10) 0.49371(11) 1.01561(9) 0.0355(4) Uani 1 1 d . . . . .
H36 H 0.4353 0.5159 1.0472 0.043 Uiso 1 1 calc R . . . .
C37 C 0.42589(8) 0.46645(10) 1.18134(8) 0.0297(4) Uani 1 1 d . . . . .
C38 C 0.41548(10) 0.39445(11) 1.14410(9) 0.0372(4) Uani 1 1 d . . . . .
H38A H 0.3715 0.3829 1.1268 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.4381 0.3552 1.1720 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.4303 0.3997 1.1100 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.40616(13) 0.45412(15) 1.23774(11) 0.0549(6) Uani 1 1 d . . . . .
H39A H 0.4141 0.4982 1.2632 0.082 Uiso 1 1 calc GR . . . .
H39B H 0.4298 0.4138 1.2632 0.082 Uiso 1 1 calc GR . . . .
H39C H 0.3622 0.4426 1.2223 0.082 Uiso 1 1 calc GR . . . .
C40 C 0.49540(9) 0.48630(12) 1.20484(12) 0.0457(5) Uani 1 1 d . . . . .
H40A H 0.5069 0.4952 1.1690 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.5199 0.4461 1.2296 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.5031 0.5301 1.2307 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.35889(12) 0.72142(12) 1.17950(11) 0.0499(6) Uani 1 1 d . . . . .
C42 C 0.40877(11) 0.69085(13) 1.24384(11) 0.0470(5) Uani 1 1 d . . . . .
C43 C 0.46486(12) 0.74176(14) 1.27363(12) 0.0545(6) Uani 1 1 d . . . . .
H43A H 0.4933 0.7203 1.3126 0.082 Uiso 1 1 calc GR . . . .
H43B H 0.4508 0.7890 1.2824 0.082 Uiso 1 1 calc GR . . . .
H43C H 0.4859 0.7481 1.2447 0.082 Uiso 1 1 calc GR . . . .
C44 C 0.38201(14) 0.67078(16) 1.29356(13) 0.0632(7) Uani 1 1 d . . . . .
H44A H 0.3471 0.6378 1.2751 0.095 Uiso 1 1 calc GR . . . .
H44B H 0.3683 0.7149 1.3080 0.095 Uiso 1 1 calc GR . . . .
H44C H 0.4138 0.6469 1.3290 0.095 Uiso 1 1 calc GR . . . .
C45 C 0.38124(18) 0.78328(15) 1.14960(15) 0.0759(9) Uani 1 1 d . . . . .
H45A H 0.4203 0.7696 1.1466 0.114 Uiso 1 1 calc GR . . . .
H45B H 0.3872 0.8270 1.1753 0.114 Uiso 1 1 calc GR . . . .
H45C H 0.3506 0.7929 1.1077 0.114 Uiso 1 1 calc GR . . . .
C46 C 0.29751(15) 0.74409(18) 1.18412(13) 0.0741(9) Uani 1 1 d . . . . .
H46A H 0.2683 0.7588 1.1428 0.111 Uiso 1 1 calc GR . . . .
H46B H 0.3047 0.7848 1.2132 0.111 Uiso 1 1 calc GR . . . .
H46C H 0.2805 0.7030 1.1993 0.111 Uiso 1 1 calc GR . . . .
C18A C 0.3360(4) 0.6769(7) 0.9357(4) 0.052(2) Uani 0.4 1 d . U P A 2
C19A C 0.3034(3) 0.6489(6) 0.8750(5) 0.0554(19) Uani 0.4 1 d G U P A 2
C20A C 0.3357(4) 0.6266(4) 0.8373(4) 0.078(3) Uani 0.4 1 d G U P A 2
H20A H 0.3139 0.6079 0.7967 0.094 Uiso 0.4 1 calc R . P A 2
C21A C 0.4008(4) 0.6324(4) 0.8603(4) 0.081(3) Uani 0.4 1 d G U P A 2
H21A H 0.4224 0.6176 0.8350 0.098 Uiso 0.4 1 calc R . P A 2
C22A C 0.4334(3) 0.6605(5) 0.9210(4) 0.075(2) Uani 0.4 1 d G U P A 2
H22A H 0.4769 0.6643 0.9364 0.090 Uiso 0.4 1 calc R . P A 2
C23A C 0.4010(4) 0.6827(6) 0.9587(4) 0.076(3) Uani 0.4 1 d G U P A 2
C24A C 0.4365(8) 0.7201(9) 1.0214(9) 0.092(3) Uani 0.4 1 d . U P A 2
H24A H 0.4071 0.7286 1.0425 0.111 Uiso 0.4 1 calc R . P A 2
C26A C 0.4618(6) 0.7987(8) 1.0099(7) 0.093(3) Uani 0.4 1 d . U P A 2
H26D H 0.4909 0.7920 0.9892 0.139 Uiso 0.4 1 calc GR . P A 2
H26E H 0.4825 0.8231 1.0501 0.139 Uiso 0.4 1 calc GR . P A 2
H26F H 0.4272 0.8285 0.9834 0.139 Uiso 0.4 1 calc GR . P A 2
C27A C 0.2313(6) 0.6503(6) 0.8421(5) 0.074(2) Uani 0.4 1 d . U P A 2
H27A H 0.2138 0.6540 0.8752 0.089 Uiso 0.4 1 calc R . P A 2
C28A C 0.2072(7) 0.7163(6) 0.7968(5) 0.086(3) Uani 0.4 1 d . U P A 2
H28D H 0.2190 0.7616 0.8205 0.129 Uiso 0.4 1 calc GR . P A 2
H28E H 0.1623 0.7138 0.7766 0.129 Uiso 0.4 1 calc GR . P A 2
H28F H 0.2252 0.7149 0.7649 0.129 Uiso 0.4 1 calc GR . P A 2
C29A C 0.2031(6) 0.5815(5) 0.8017(4) 0.088(2) Uani 0.4 1 d . U P A 2
H29D H 0.2092 0.5845 0.7622 0.132 Uiso 0.4 1 calc GR . P A 2
H29E H 0.1590 0.5790 0.7932 0.132 Uiso 0.4 1 calc GR . P A 2
H29F H 0.2235 0.5379 0.8244 0.132 Uiso 0.4 1 calc GR . P A 2
C0AA C 0.4855(3) 0.6764(4) 1.0926(3) 0.0571(13) Uani 0.6 1 d . U P A 1
H0AA H 0.5211 0.6638 1.0822 0.086 Uiso 0.6 1 calc GR . P A 1
H0AB H 0.4633 0.6320 1.0946 0.086 Uiso 0.6 1 calc GR . P A 1
H0AC H 0.4996 0.7010 1.1331 0.086 Uiso 0.6 1 calc GR . P A 1
B1 B 0.39022(10) 0.59960(13) 1.16733(10) 0.0343(5) Uani 1 1 d . . . . .
Mg2 Mg 0.20536(3) 0.12658(3) 0.99026(3) 0.02336(13) Uani 1 1 d . . . . .
O3 O 0.12505(6) 0.17137(7) 0.91859(6) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.04963(7) 0.14457(8) 0.82020(7) 0.0429(3) Uani 1 1 d . . . . .
N4 N 0.29219(7) 0.15108(8) 0.98813(7) 0.0264(3) Uani 1 1 d . . . . .
N5 N 0.22088(7) 0.17868(8) 1.07551(6) 0.0246(3) Uani 1 1 d . . . . .
N6 N 0.10862(7) 0.03994(9) 0.88733(7) 0.0317(3) Uani 1 1 d . . . . .
C47 C 0.24292(11) 0.30423(12) 1.12245(11) 0.0439(5) Uani 1 1 d . . . . .
H47A H 0.2056 0.3328 1.1014 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.2790 0.3360 1.1343 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.2409 0.2818 1.1600 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.24812(8) 0.24433(10) 1.07779(8) 0.0278(4) Uani 1 1 d . . . . .
C49 C 0.28302(9) 0.26421(10) 1.04106(8) 0.0294(4) Uani 1 1 d . . . . .
H49 H 0.2889 0.3149 1.0383 0.035 Uiso 1 1 calc R . . . .
C50 C 0.31073(8) 0.21924(10) 1.00756(8) 0.0267(4) Uani 1 1 d . . . . .
C51 C 0.36540(10) 0.25474(12) 0.99649(10) 0.0383(4) Uani 1 1 d . . . . .
H51A H 0.3969 0.2690 1.0367 0.058 Uiso 1 1 calc GR . . . .
H51B H 0.3510 0.2977 0.9700 0.058 Uiso 1 1 calc GR . . . .
H51C H 0.3829 0.2199 0.9758 0.058 Uiso 1 1 calc GR . . . .
C52 C 0.32747(9) 0.10683(11) 0.96014(9) 0.0315(4) Uani 1 1 d . . . . .
C53 C 0.37178(10) 0.05547(12) 0.99771(10) 0.0403(5) Uani 1 1 d . . . . .
C54 C 0.40404(14) 0.01190(15) 0.96964(13) 0.0593(7) Uani 1 1 d . . . . .
H54 H 0.4337 -0.0219 0.9945 0.071 Uiso 1 1 calc R . . . .
C55 C 0.39301(16) 0.01780(17) 0.90569(14) 0.0694(8) Uani 1 1 d . . . . .
H55 H 0.4152 -0.0114 0.8876 0.083 Uiso 1 1 calc R . . . .
C56 C 0.34920(14) 0.06693(16) 0.86930(12) 0.0606(7) Uani 1 1 d . . . . .
H56 H 0.3412 0.0700 0.8260 0.073 Uiso 1 1 calc R . . . .
C57 C 0.31598(11) 0.11269(13) 0.89491(10) 0.0433(5) Uani 1 1 d . . . . .
C58 C 0.26949(13) 0.16660(17) 0.85133(11) 0.0599(7) Uani 1 1 d . . . . .
H58 H 0.2521 0.1959 0.8771 0.072 Uiso 1 1 calc R . . . .
C59 C 0.3013(2) 0.2204(2) 0.81996(16) 0.0932(12) Uani 1 1 d . . . . .
H59A H 0.3377 0.2418 0.8522 0.140 Uiso 1 1 calc GR . . . .
H59B H 0.2724 0.2590 0.7983 0.140 Uiso 1 1 calc GR . . . .
H59C H 0.3136 0.1939 0.7899 0.140 Uiso 1 1 calc GR . . . .
C60 C 0.21584(16) 0.1271(3) 0.80087(16) 0.0954(13) Uani 1 1 d . . . . .
H60A H 0.2318 0.0972 0.7754 0.143 Uiso 1 1 calc GR . . . .
H60B H 0.1868 0.1628 0.7743 0.143 Uiso 1 1 calc GR . . . .
H60C H 0.1948 0.0960 0.8209 0.143 Uiso 1 1 calc GR . . . .
C61 C 0.38673(12) 0.04750(13) 1.06871(11) 0.0479(5) Uani 1 1 d . . . . .
H61 H 0.3489 0.0619 1.0759 0.057 Uiso 1 1 calc R . . . .
C62 C 0.43752(19) 0.09942(18) 1.10626(15) 0.0854(11) Uani 1 1 d . . . . .
H62A H 0.4477 0.0915 1.1509 0.128 Uiso 1 1 calc GR . . . .
H62B H 0.4236 0.1495 1.0955 0.128 Uiso 1 1 calc GR . . . .
H62C H 0.4741 0.0908 1.0966 0.128 Uiso 1 1 calc GR . . . .
C63 C 0.40248(16) -0.03058(15) 1.09318(13) 0.0652(7) Uani 1 1 d . . . . .
H63A H 0.4420 -0.0447 1.0915 0.098 Uiso 1 1 calc GR . . . .
H63B H 0.3703 -0.0636 1.0672 0.098 Uiso 1 1 calc GR . . . .
H63C H 0.4052 -0.0331 1.1364 0.098 Uiso 1 1 calc GR . . . .
C64 C 0.20424(8) 0.15721(10) 1.12849(8) 0.0268(4) Uani 1 1 d . . . . .
C65 C 0.14370(9) 0.16877(10) 1.12809(9) 0.0300(4) Uani 1 1 d . . . . .
C66 C 0.13007(10) 0.14465(12) 1.17977(10) 0.0363(4) Uani 1 1 d . . . . .
H66 H 0.0899 0.1517 1.1793 0.044 Uiso 1 1 calc R . . . .
C67 C 0.17455(11) 0.11080(13) 1.23131(10) 0.0435(5) Uani 1 1 d . . . . .
H67 H 0.1646 0.0948 1.2653 0.052 Uiso 1 1 calc R . . . .
C68 C 0.23425(11) 0.10087(15) 1.23204(10) 0.0490(6) Uani 1 1 d . . . . .
H68 H 0.2647 0.0788 1.2673 0.059 Uiso 1 1 calc R . . . .
C69 C 0.25008(10) 0.12312(13) 1.18116(9) 0.0392(5) Uani 1 1 d . . . . .
C70 C 0.31710(11) 0.11071(17) 1.18528(10) 0.0567(7) Uani 1 1 d . . . . .
H70 H 0.3167 0.1138 1.1420 0.068 Uiso 1 1 calc R . . . .
C71 C 0.36248(14) 0.1688(2) 1.22552(19) 0.0869(11) Uani 1 1 d . . . . .
H71A H 0.3493 0.2169 1.2072 0.130 Uiso 1 1 calc GR . . . .
H71B H 0.4038 0.1586 1.2268 0.130 Uiso 1 1 calc GR . . . .
H71C H 0.3630 0.1678 1.2680 0.130 Uiso 1 1 calc GR . . . .
C72 C 0.34042(13) 0.03348(18) 1.21130(14) 0.0696(8) Uani 1 1 d . . . . .
H72A H 0.3464 0.0311 1.2555 0.104 Uiso 1 1 calc GR . . . .
H72B H 0.3795 0.0237 1.2068 0.104 Uiso 1 1 calc GR . . . .
H72C H 0.3100 -0.0028 1.1879 0.104 Uiso 1 1 calc GR . . . .
C73 C 0.09285(9) 0.20788(14) 1.07430(10) 0.0427(5) Uani 1 1 d . . . . .
H73 H 0.1102 0.2217 1.0425 0.051 Uiso 1 1 calc R . . . .
C74 C 0.07148(14) 0.27856(15) 1.09670(17) 0.0721(8) Uani 1 1 d . . . . .
H74A H 0.0507 0.2662 1.1250 0.108 Uiso 1 1 calc GR . . . .
H74B H 0.0429 0.3049 1.0605 0.108 Uiso 1 1 calc GR . . . .
H74C H 0.1073 0.3092 1.1187 0.108 Uiso 1 1 calc GR . . . .
C75 C 0.03652(12) 0.15910(17) 1.04186(14) 0.0659(8) Uani 1 1 d . . . . .
H75A H 0.0489 0.1168 1.0237 0.099 Uiso 1 1 calc GR . . . .
H75B H 0.0051 0.1866 1.0087 0.099 Uiso 1 1 calc GR . . . .
H75C H 0.0197 0.1428 1.0725 0.099 Uiso 1 1 calc GR . . . .
C76 C 0.16476(8) 0.02325(10) 0.94456(8) 0.0290(4) Uani 1 1 d . . . . .
H76 H 0.1954 -0.0039 0.9324 0.035 Uiso 1 1 calc R . . . .
C77 C 0.15519(9) -0.01521(10) 0.99748(9) 0.0311(4) Uani 1 1 d . . . . .
C78 C 0.20681(11) -0.04798(12) 1.04634(10) 0.0436(5) Uani 1 1 d . . . . .
H78 H 0.2457 -0.0489 1.0427 0.052 Uiso 1 1 calc R . . . .
C79 C 0.20068(14) -0.07887(13) 1.09981(11) 0.0583(7) Uani 1 1 d . . . . .
H79 H 0.2355 -0.1002 1.1311 0.070 Uiso 1 1 calc R . . . .
C80 C 0.14436(14) -0.07863(15) 1.10742(11) 0.0589(7) Uani 1 1 d . . . . .
H80 H 0.1408 -0.0989 1.1436 0.071 Uiso 1 1 calc R . . . .
C81 C 0.09335(13) -0.04773(15) 1.06026(11) 0.0533(6) Uani 1 1 d . . . . .
H81 H 0.0547 -0.0474 1.0645 0.064 Uiso 1 1 calc R . . . .
C82 C 0.09846(10) -0.01698(12) 1.00642(9) 0.0393(4) Uani 1 1 d . . . . .
H82 H 0.0629 0.0032 0.9752 0.047 Uiso 1 1 calc R . . . .
C83 C 0.07515(11) -0.01988(12) 0.83988(9) 0.0410(5) Uani 1 1 d . . . . .
C84 C 0.09689(14) -0.09671(13) 0.86725(12) 0.0596(7) Uani 1 1 d . . . . .
H84A H 0.1411 -0.1016 0.8771 0.089 Uiso 1 1 calc GR . . . .
H84B H 0.0746 -0.1336 0.8365 0.089 Uiso 1 1 calc GR . . . .
H84C H 0.0887 -0.1033 0.9054 0.089 Uiso 1 1 calc GR . . . .
C85 C 0.00472(12) -0.01473(15) 0.82337(11) 0.0546(6) Uani 1 1 d . . . . .
H85A H -0.0039 -0.0221 0.8612 0.082 Uiso 1 1 calc GR . . . .
H85B H -0.0164 -0.0521 0.7926 0.082 Uiso 1 1 calc GR . . . .
H85C H -0.0100 0.0333 0.8059 0.082 Uiso 1 1 calc GR . . . .
C86 C 0.08899(15) -0.00994(16) 0.77948(12) 0.0640(8) Uani 1 1 d . . . . .
H86A H 0.0755 0.0383 0.7619 0.096 Uiso 1 1 calc GR . . . .
H86B H 0.0669 -0.0470 0.7488 0.096 Uiso 1 1 calc GR . . . .
H86C H 0.1333 -0.0149 0.7898 0.096 Uiso 1 1 calc GR . . . .
C87 C 0.10037(10) 0.24331(11) 0.88786(9) 0.0371(4) Uani 1 1 d . . . . .
C88 C 0.03722(11) 0.21914(13) 0.83503(11) 0.0470(5) Uani 1 1 d . . . . .
C89 C -0.01732(13) 0.21391(19) 0.85693(17) 0.0767(9) Uani 1 1 d . . . . .
H89A H -0.0523 0.1906 0.8244 0.115 Uiso 1 1 calc GR . . . .
H89B H -0.0291 0.2627 0.8649 0.115 Uiso 1 1 calc GR . . . .
H89C H -0.0050 0.1851 0.8953 0.115 Uiso 1 1 calc GR . . . .
C90 C 0.01842(16) 0.26565(16) 0.77453(13) 0.0725(9) Uani 1 1 d . . . . .
H90A H 0.0499 0.2613 0.7566 0.109 Uiso 1 1 calc GR . . . .
H90B H 0.0145 0.3166 0.7846 0.109 Uiso 1 1 calc GR . . . .
H90C H -0.0210 0.2484 0.7442 0.109 Uiso 1 1 calc GR . . . .
C91 C 0.09321(15) 0.29602(13) 0.93620(12) 0.0590(7) Uani 1 1 d . . . . .
H91A H 0.0674 0.2737 0.9561 0.089 Uiso 1 1 calc GR . . . .
H91B H 0.0739 0.3410 0.9153 0.089 Uiso 1 1 calc GR . . . .
H91C H 0.1338 0.3070 0.9680 0.089 Uiso 1 1 calc GR . . . .
C92 C 0.14670(12) 0.27455(13) 0.86223(12) 0.0490(5) Uani 1 1 d . . . . .
H92A H 0.1869 0.2797 0.8964 0.074 Uiso 1 1 calc GR . . . .
H92B H 0.1325 0.3222 0.8435 0.074 Uiso 1 1 calc GR . . . .
H92C H 0.1503 0.2417 0.8305 0.074 Uiso 1 1 calc GR . . . .
B2 B 0.09393(10) 0.11426(13) 0.87447(10) 0.0316(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0991(14) . ?
Mg1 N1 2.0358(16) . ?
Mg1 N2 2.0446(17) . ?
Mg1 C30 2.1587(18) . ?
O1 C41 1.488(2) . ?
O1 B1 1.415(3) . ?
O2 C42 1.448(2) . ?
O2 B1 1.371(3) . ?
N1 C4 1.331(2) . ?
N1 C6 1.446(3) . ?
N2 C2 1.331(3) . ?
N2 C18 1.481(4) . ?
N2 C18A 1.410(6) . ?
N3 C30 1.472(2) . ?
N3 C37 1.515(2) . ?
N3 B1 1.399(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(3) . ?
C2 C3 1.404(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(3) . ?
C4 C5 1.513(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(4) . ?
C6 C11 1.404(3) . ?
C7 C8 1.395(4) . ?
C7 C15 1.507(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.344(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(4) . ?
C11 C12 1.490(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(4) . ?
C12 C14 1.533(4) . ?
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 1.528(4) . ?
C15 C17 1.515(5) . ?
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 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 C27 1.532(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 C24 1.500(7) . ?
C24 H24 0.9800 . ?
C24 C26 1.516(9) . ?
C24 C0AA 1.541(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24A 1.531(19) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.536(8) . ?
C27 C29 1.540(7) . ?
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 H30 0.9800 . ?
C30 C31 1.475(2) . ?
C31 C32 1.407(3) . ?
C31 C36 1.406(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.519(3) . ?
C37 C39 1.527(3) . ?
C37 C40 1.525(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.575(3) . ?
C41 C45 1.496(4) . ?
C41 C46 1.513(4) . ?
C42 C43 1.519(3) . ?
C42 C44 1.520(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C18A C19A 1.3900 . ?
C18A C23A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C27A 1.540(14) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.504(18) . ?
C24A H24A 0.9800 . ?
C24A C26A 1.593(19) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.534(13) . ?
C27A C29A 1.533(13) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
Mg2 O3 2.1061(13) . ?
Mg2 N4 2.0660(15) . ?
Mg2 N5 2.0556(15) . ?
Mg2 C76 2.1668(18) . ?
Mg2 C77 2.839(2) . ?
O3 C87 1.482(2) . ?
O3 B2 1.426(3) . ?
O4 C88 1.443(3) . ?
O4 B2 1.379(2) . ?
N4 C50 1.322(2) . ?
N4 C52 1.447(2) . ?
N5 C48 1.333(2) . ?
N5 C64 1.445(2) . ?
N6 C76 1.474(2) . ?
N6 C83 1.513(2) . ?
N6 B2 1.388(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.517(2) . ?
C48 C49 1.406(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.418(2) . ?
C50 C51 1.516(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.403(3) . ?
C52 C57 1.405(3) . ?
C53 C54 1.391(3) . ?
C53 C61 1.520(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.362(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.394(3) . ?
C57 C58 1.506(3) . ?
C58 H58 0.9800 . ?
C58 C59 1.544(5) . ?
C58 C60 1.508(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.489(4) . ?
C61 C63 1.508(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.406(3) . ?
C64 C69 1.401(3) . ?
C65 C66 1.393(3) . ?
C65 C73 1.508(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.371(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.380(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.395(3) . ?
C69 C70 1.527(3) . ?
C70 H70 0.9800 . ?
C70 C71 1.517(5) . ?
C70 C72 1.530(4) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9800 . ?
C73 C74 1.523(4) . ?
C73 C75 1.509(4) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76 0.9800 . ?
C76 C77 1.474(3) . ?
C77 C78 1.411(3) . ?
C77 C82 1.396(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.390(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.371(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.372(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.386(3) . ?
C82 H82 0.9300 . ?
C83 C84 1.525(3) . ?
C83 C85 1.522(3) . ?
C83 C86 1.530(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.555(3) . ?
C87 C91 1.507(3) . ?
C87 C92 1.505(3) . ?
C88 C89 1.519(4) . ?
C88 C90 1.525(3) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 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 C30 82.63(6) . . ?
N1 Mg1 O1 114.12(6) . . ?
N1 Mg1 N2 95.23(7) . . ?
N1 Mg1 C30 120.83(7) . . ?
N2 Mg1 O1 111.69(7) . . ?
N2 Mg1 C30 132.39(7) . . ?
C41 O1 Mg1 142.42(12) . . ?
B1 O1 Mg1 108.21(11) . . ?
B1 O1 C41 108.99(15) . . ?
B1 O2 C42 110.21(16) . . ?
C4 N1 Mg1 112.64(13) . . ?
C4 N1 C6 121.40(16) . . ?
C6 N1 Mg1 125.45(12) . . ?
C2 N2 Mg1 111.87(12) . . ?
C2 N2 C18 120.9(3) . . ?
C2 N2 C18A 118.8(5) . . ?
C18 N2 Mg1 126.3(3) . . ?
C18A N2 Mg1 129.2(5) . . ?
C30 N3 C37 121.22(14) . . ?
B1 N3 C30 116.14(15) . . ?
B1 N3 C37 119.79(15) . . ?
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 . . ?
N2 C2 C1 120.06(18) . . ?
N2 C2 C3 123.98(18) . . ?
C3 C2 C1 115.95(18) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.31(18) . . ?
C4 C3 H3 114.8 . . ?
N1 C4 C3 123.69(17) . . ?
N1 C4 C5 120.89(18) . . ?
C3 C4 C5 115.42(18) . . ?
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 119.6(2) . . ?
C11 C6 N1 120.2(2) . . ?
C11 C6 C7 120.0(2) . . ?
C6 C7 C15 122.9(2) . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C15 118.8(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(4) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 118.2(3) . . ?
C6 C11 C12 122.5(2) . . ?
C10 C11 C12 119.2(3) . . ?
C11 C12 H12 107.7 . . ?
C11 C12 C13 112.3(3) . . ?
C11 C12 C14 111.1(3) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 110.0(3) . . ?
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 107.9 . . ?
C7 C15 C16 111.5(3) . . ?
C7 C15 C17 113.0(3) . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C17 C15 C16 108.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 117.9(3) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 N2 121.6(3) . . ?
C18 C19 C27 120.9(3) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C27 119.1(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C24 124.3(4) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C24 115.7(4) . . ?
C23 C24 H24 106.8 . . ?
C23 C24 C26 114.5(6) . . ?
C23 C24 C0AA 112.9(5) . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C0AA 108.6(5) . . ?
C0AA C24 H24 106.8 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24A C25 H25A 109.5 . . ?
C24A C25 H25B 109.5 . . ?
C24A 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 106.9 . . ?
C19 C27 C28 112.9(5) . . ?
C19 C27 C29 113.2(5) . . ?
C28 C27 H27 106.9 . . ?
C28 C27 C29 109.7(4) . . ?
C29 C27 H27 106.9 . . ?
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 . . ?
Mg1 C30 H30 110.1 . . ?
N3 C30 Mg1 107.01(11) . . ?
N3 C30 H30 110.1 . . ?
N3 C30 C31 119.36(15) . . ?
C31 C30 Mg1 99.47(11) . . ?
C31 C30 H30 110.1 . . ?
C32 C31 C30 119.22(17) . . ?
C36 C31 C30 124.50(16) . . ?
C36 C31 C32 116.11(17) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122.0(2) . . ?
C35 C36 H36 119.0 . . ?
N3 C37 C38 111.65(14) . . ?
N3 C37 C39 109.40(15) . . ?
N3 C37 C40 109.00(16) . . ?
C38 C37 C39 107.85(18) . . ?
C38 C37 C40 108.59(16) . . ?
C40 C37 C39 110.34(18) . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 102.63(16) . . ?
O1 C41 C45 108.1(2) . . ?
O1 C41 C46 107.9(2) . . ?
C45 C41 C42 115.2(2) . . ?
C45 C41 C46 108.7(2) . . ?
C46 C41 C42 113.8(2) . . ?
O2 C42 C41 103.96(16) . . ?
O2 C42 C43 106.86(19) . . ?
O2 C42 C44 108.4(2) . . ?
C43 C42 C41 113.5(2) . . ?
C43 C42 C44 109.3(2) . . ?
C44 C42 C41 114.3(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19A C18A N2 119.5(6) . . ?
C19A C18A C23A 120.0 . . ?
C23A C18A N2 119.9(6) . . ?
C18A C19A C27A 123.6(6) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A C27A 115.9(6) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C18A C23A C24A 120.7(8) . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A C24A 119.0(8) . . ?
C25 C24A H24A 107.6 . . ?
C25 C24A C26A 107.5(11) . . ?
C23A C24A C25 115.9(13) . . ?
C23A C24A H24A 107.6 . . ?
C23A C24A C26A 110.3(13) . . ?
C26A C24A H24A 107.6 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C19A C27A H27A 108.0 . . ?
C28A C27A C19A 112.8(10) . . ?
C28A C27A H27A 108.0 . . ?
C29A C27A C19A 114.2(10) . . ?
C29A C27A H27A 108.0 . . ?
C29A C27A C28A 105.4(9) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C24 C0AA H0AA 109.5 . . ?
C24 C0AA H0AB 109.5 . . ?
C24 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
O2 B1 O1 110.47(17) . . ?
O2 B1 N3 127.13(18) . . ?
N3 B1 O1 122.38(17) . . ?
O3 Mg2 C76 82.44(6) . . ?
O3 Mg2 C77 97.67(6) . . ?
N4 Mg2 O3 118.29(6) . . ?
N4 Mg2 C76 114.77(7) . . ?
N4 Mg2 C77 127.80(6) . . ?
N5 Mg2 O3 109.79(6) . . ?
N5 Mg2 N4 95.69(6) . . ?
N5 Mg2 C76 137.18(7) . . ?
N5 Mg2 C77 106.74(6) . . ?
C76 Mg2 C77 30.65(6) . . ?
C87 O3 Mg2 140.13(12) . . ?
B2 O3 Mg2 108.91(11) . . ?
B2 O3 C87 107.64(14) . . ?
B2 O4 C88 107.89(16) . . ?
C50 N4 Mg2 112.62(11) . . ?
C50 N4 C52 119.76(15) . . ?
C52 N4 Mg2 126.96(12) . . ?
C48 N5 Mg2 110.79(11) . . ?
C48 N5 C64 118.38(14) . . ?
C64 N5 Mg2 130.73(11) . . ?
C76 N6 C83 121.34(15) . . ?
B2 N6 C76 116.43(15) . . ?
B2 N6 C83 121.55(16) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
N5 C48 C47 120.32(16) . . ?
N5 C48 C49 124.78(16) . . ?
C49 C48 C47 114.90(16) . . ?
C48 C49 H49 114.9 . . ?
C48 C49 C50 130.21(17) . . ?
C50 C49 H49 114.9 . . ?
N4 C50 C49 123.88(16) . . ?
N4 C50 C51 121.46(16) . . ?
C49 C50 C51 114.65(16) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N4 119.93(16) . . ?
C53 C52 C57 119.51(18) . . ?
C57 C52 N4 120.51(18) . . ?
C52 C53 C61 121.76(18) . . ?
C54 C53 C52 119.2(2) . . ?
C54 C53 C61 119.0(2) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(2) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.1(2) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 122.1(2) . . ?
C57 C56 H56 119.0 . . ?
C52 C57 C58 122.88(19) . . ?
C56 C57 C52 118.7(2) . . ?
C56 C57 C58 118.4(2) . . ?
C57 C58 H58 107.9 . . ?
C57 C58 C59 111.5(2) . . ?
C57 C58 C60 111.5(3) . . ?
C59 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C60 C58 C59 110.1(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 C61 H61 107.0 . . ?
C62 C61 C53 111.1(2) . . ?
C62 C61 H61 107.0 . . ?
C62 C61 C63 110.6(2) . . ?
C63 C61 C53 113.9(2) . . ?
C63 C61 H61 107.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N5 121.97(16) . . ?
C69 C64 N5 118.35(16) . . ?
C69 C64 C65 119.67(16) . . ?
C64 C65 C73 122.57(16) . . ?
C66 C65 C64 119.17(18) . . ?
C66 C65 C73 118.25(17) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.50(19) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.13(19) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.6(2) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 C70 122.26(18) . . ?
C68 C69 C64 118.90(19) . . ?
C68 C69 C70 118.83(19) . . ?
C69 C70 H70 107.8 . . ?
C69 C70 C72 110.9(2) . . ?
C71 C70 C69 112.6(2) . . ?
C71 C70 H70 107.8 . . ?
C71 C70 C72 109.7(2) . . ?
C72 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C73 H73 107.8 . . ?
C65 C73 C74 111.9(2) . . ?
C65 C73 C75 112.4(2) . . ?
C74 C73 H73 107.8 . . ?
C75 C73 H73 107.8 . . ?
C75 C73 C74 109.0(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Mg2 C76 H76 109.8 . . ?
N6 C76 Mg2 108.67(11) . . ?
N6 C76 H76 109.8 . . ?
C77 C76 Mg2 100.79(11) . . ?
C77 C76 N6 117.46(16) . . ?
C77 C76 H76 109.8 . . ?
C76 C77 Mg2 48.56(9) . . ?
C78 C77 Mg2 100.57(13) . . ?
C78 C77 C76 119.69(19) . . ?
C82 C77 Mg2 116.91(13) . . ?
C82 C77 C76 124.48(17) . . ?
C82 C77 C78 115.61(19) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.3(2) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.3 . . ?
C80 C79 C78 121.5(2) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 H80 120.8 . . ?
C79 C80 C81 118.3(2) . . ?
C81 C80 H80 120.8 . . ?
C80 C81 H81 119.5 . . ?
C80 C81 C82 121.1(3) . . ?
C82 C81 H81 119.5 . . ?
C77 C82 H82 118.9 . . ?
C81 C82 C77 122.2(2) . . ?
C81 C82 H82 118.9 . . ?
N6 C83 C84 111.11(16) . . ?
N6 C83 C85 109.82(18) . . ?
N6 C83 C86 109.26(18) . . ?
C84 C83 C86 108.9(2) . . ?
C85 C83 C84 108.1(2) . . ?
C85 C83 C86 109.7(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O3 C87 C88 101.30(16) . . ?
O3 C87 C91 109.86(16) . . ?
O3 C87 C92 107.98(16) . . ?
C91 C87 C88 114.2(2) . . ?
C92 C87 C88 113.61(18) . . ?
C92 C87 C91 109.5(2) . . ?
O4 C88 C87 103.40(16) . . ?
O4 C88 C89 106.2(2) . . ?
O4 C88 C90 108.6(2) . . ?
C89 C88 C87 114.4(2) . . ?
C89 C88 C90 109.9(2) . . ?
C90 C88 C87 113.7(2) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O4 B2 O3 110.11(18) . . ?
O4 B2 N6 127.59(18) . . ?
N6 B2 O3 122.30(17) . . ?

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 C41 C42 179.53(17) . . . . ?
Mg1 O1 C41 C45 -58.3(3) . . . . ?
Mg1 O1 C41 C46 59.1(3) . . . . ?
Mg1 O1 B1 O2 171.67(15) . . . . ?
Mg1 O1 B1 N3 -9.8(3) . . . . ?
Mg1 N1 C4 C3 19.3(2) . . . . ?
Mg1 N1 C4 C5 -160.56(17) . . . . ?
Mg1 N1 C6 C7 -105.2(2) . . . . ?
Mg1 N1 C6 C11 69.8(2) . . . . ?
Mg1 N2 C2 C1 156.62(17) . . . . ?
Mg1 N2 C2 C3 -22.1(3) . . . . ?
Mg1 N2 C18 C19 98.6(3) . . . . ?
Mg1 N2 C18 C23 -73.1(4) . . . . ?
Mg1 N2 C18A C19A 92.4(7) . . . . ?
Mg1 N2 C18A C23A -78.8(7) . . . . ?
Mg1 C30 C31 C32 -82.00(17) . . . . ?
Mg1 C30 C31 C36 93.10(18) . . . . ?
O1 C41 C42 O2 16.8(2) . . . . ?
O1 C41 C42 C43 132.5(2) . . . . ?
O1 C41 C42 C44 -101.3(2) . . . . ?
N1 C6 C7 C8 176.8(2) . . . . ?
N1 C6 C7 C15 -2.7(3) . . . . ?
N1 C6 C11 C10 -175.2(2) . . . . ?
N1 C6 C11 C12 6.2(3) . . . . ?
N2 C2 C3 C4 -16.6(4) . . . . ?
N2 C18 C19 C20 -171.8(5) . . . . ?
N2 C18 C19 C27 5.8(5) . . . . ?
N2 C18 C23 C22 171.5(5) . . . . ?
N2 C18 C23 C24 -11.9(6) . . . . ?
N2 C18A C19A C20A -171.2(9) . . . . ?
N2 C18A C19A C27A 17.6(9) . . . . ?
N2 C18A C23A C22A 171.1(10) . . . . ?
N2 C18A C23A C24A -15.3(11) . . . . ?
N3 C30 C31 C32 162.26(16) . . . . ?
N3 C30 C31 C36 -22.6(3) . . . . ?
C1 C2 C3 C4 164.6(2) . . . . ?
C2 N2 C18 C19 -93.3(4) . . . . ?
C2 N2 C18 C23 95.0(4) . . . . ?
C2 N2 C18A C19A -84.7(7) . . . . ?
C2 N2 C18A C23A 104.2(6) . . . . ?
C2 C3 C4 N1 18.5(3) . . . . ?
C2 C3 C4 C5 -161.6(2) . . . . ?
C4 N1 C6 C7 83.6(2) . . . . ?
C4 N1 C6 C11 -101.4(2) . . . . ?
C6 N1 C4 C3 -168.45(19) . . . . ?
C6 N1 C4 C5 11.7(3) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C6 C7 C15 C16 129.9(3) . . . . ?
C6 C7 C15 C17 -107.8(3) . . . . ?
C6 C11 C12 C13 -129.0(3) . . . . ?
C6 C11 C12 C14 107.3(3) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
C7 C6 C11 C12 -178.8(2) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C7 C15 C16 -49.6(4) . . . . ?
C8 C7 C15 C17 72.7(4) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C6 -1.2(4) . . . . ?
C9 C10 C11 C12 177.4(3) . . . . ?
C10 C11 C12 C13 52.5(3) . . . . ?
C10 C11 C12 C14 -71.3(3) . . . . ?
C11 C6 C7 C8 1.8(3) . . . . ?
C11 C6 C7 C15 -177.7(2) . . . . ?
C15 C7 C8 C9 177.5(3) . . . . ?
C18 N2 C2 C1 -13.0(4) . . . . ?
C18 N2 C2 C3 168.2(3) . . . . ?
C18 N2 C18A C19A 172(4) . . . . ?
C18 N2 C18A C23A 0(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C27 C28 75.1(5) . . . . ?
C18 C19 C27 C29 -159.5(4) . . . . ?
C18 C23 C24 C26 -118.0(5) . . . . ?
C18 C23 C24 C0AA 117.1(5) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C18 C23 C24 176.5(6) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C27 C28 -107.3(5) . . . . ?
C20 C19 C27 C29 18.2(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C22 C23 C24 -176.8(6) . . . . ?
C22 C23 C24 C26 58.7(7) . . . . ?
C22 C23 C24 C0AA -66.2(7) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C18 C19 C27 177.6(5) . . . . ?
C27 C19 C20 C21 -177.7(5) . . . . ?
C30 N3 C37 C38 18.3(2) . . . . ?
C30 N3 C37 C39 -101.0(2) . . . . ?
C30 N3 C37 C40 138.28(17) . . . . ?
C30 N3 B1 O1 -5.1(3) . . . . ?
C30 N3 B1 O2 173.2(2) . . . . ?
C30 C31 C32 C33 176.00(18) . . . . ?
C30 C31 C36 C35 -175.90(18) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
C37 N3 C30 Mg1 177.38(12) . . . . ?
C37 N3 C30 C31 -70.9(2) . . . . ?
C37 N3 B1 O1 -166.25(18) . . . . ?
C37 N3 B1 O2 12.0(3) . . . . ?
C41 O1 B1 O2 -2.9(3) . . . . ?
C41 O1 B1 N3 175.6(2) . . . . ?
C42 O2 B1 O1 15.0(3) . . . . ?
C42 O2 B1 N3 -163.5(2) . . . . ?
C45 C41 C42 O2 -100.5(2) . . . . ?
C45 C41 C42 C43 15.2(3) . . . . ?
C45 C41 C42 C44 141.5(2) . . . . ?
C46 C41 C42 O2 133.1(2) . . . . ?
C46 C41 C42 C43 -111.2(3) . . . . ?
C46 C41 C42 C44 15.0(3) . . . . ?
C18A N2 C2 C1 -25.8(5) . . . . ?
C18A N2 C2 C3 155.4(5) . . . . ?
C18A N2 C18 C19 -11(4) . . . . ?
C18A N2 C18 C23 178(4) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C27A C28A 96.6(9) . . . . ?
C18A C19A C27A C29A -143.0(7) . . . . ?
C18A C23A C24A C25 130.6(11) . . . . ?
C18A C23A C24A C26A -107.1(10) . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C19A C18A C23A C24A 173.6(12) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C27A C28A -75.0(10) . . . . ?
C20A C19A C27A C29A 45.4(11) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C18A 0.0 . . . . ?
C21A C22A C23A C24A -173.7(11) . . . . ?
C22A C23A C24A C25 -55.7(15) . . . . ?
C22A C23A C24A C26A 66.6(13) . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C23A C18A C19A C27A -171.3(10) . . . . ?
C27A C19A C20A C21A 171.9(9) . . . . ?
B1 O1 C41 C42 -8.9(2) . . . . ?
B1 O1 C41 C45 113.3(2) . . . . ?
B1 O1 C41 C46 -129.3(2) . . . . ?
B1 O2 C42 C41 -19.8(3) . . . . ?
B1 O2 C42 C43 -140.0(2) . . . . ?
B1 O2 C42 C44 102.3(2) . . . . ?
B1 N3 C30 Mg1 16.51(19) . . . . ?
B1 N3 C30 C31 128.20(19) . . . . ?
B1 N3 C37 C38 178.50(18) . . . . ?
B1 N3 C37 C39 59.2(2) . . . . ?
B1 N3 C37 C40 -61.5(2) . . . . ?
Mg2 O3 C87 C88 175.89(14) . . . . ?
Mg2 O3 C87 C91 -63.0(3) . . . . ?
Mg2 O3 C87 C92 56.3(2) . . . . ?
Mg2 O3 B2 O4 -166.92(13) . . . . ?
Mg2 O3 B2 N6 12.9(2) . . . . ?
Mg2 N4 C50 C49 15.0(2) . . . . ?
Mg2 N4 C50 C51 -166.41(14) . . . . ?
Mg2 N4 C52 C53 -92.6(2) . . . . ?
Mg2 N4 C52 C57 84.8(2) . . . . ?
Mg2 N5 C48 C47 157.43(15) . . . . ?
Mg2 N5 C48 C49 -22.7(2) . . . . ?
Mg2 N5 C64 C65 -80.9(2) . . . . ?
Mg2 N5 C64 C69 98.35(19) . . . . ?
Mg2 C76 C77 C78 -77.19(18) . . . . ?
Mg2 C76 C77 C82 97.24(18) . . . . ?
Mg2 C77 C78 C79 126.1(2) . . . . ?
Mg2 C77 C82 C81 -117.0(2) . . . . ?
O3 C87 C88 O4 -29.69(19) . . . . ?
O3 C87 C88 C89 85.4(2) . . . . ?
O3 C87 C88 C90 -147.2(2) . . . . ?
N4 C52 C53 C54 178.2(2) . . . . ?
N4 C52 C53 C61 -3.4(3) . . . . ?
N4 C52 C57 C56 -177.4(2) . . . . ?
N4 C52 C57 C58 2.9(3) . . . . ?
N5 C48 C49 C50 -17.7(3) . . . . ?
N5 C64 C65 C66 177.93(17) . . . . ?
N5 C64 C65 C73 -3.4(3) . . . . ?
N5 C64 C69 C68 -178.8(2) . . . . ?
N5 C64 C69 C70 2.3(3) . . . . ?
N6 C76 C77 Mg2 -117.80(17) . . . . ?
N6 C76 C77 C78 165.01(17) . . . . ?
N6 C76 C77 C82 -20.6(3) . . . . ?
C47 C48 C49 C50 162.2(2) . . . . ?
C48 N5 C64 C65 95.2(2) . . . . ?
C48 N5 C64 C69 -85.6(2) . . . . ?
C48 C49 C50 N4 22.7(3) . . . . ?
C48 C49 C50 C51 -155.98(19) . . . . ?
C50 N4 C52 C53 97.4(2) . . . . ?
C50 N4 C52 C57 -85.1(2) . . . . ?
C52 N4 C50 C49 -173.63(17) . . . . ?
C52 N4 C50 C51 4.9(3) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C52 C53 C61 C62 -88.2(3) . . . . ?
C52 C53 C61 C63 146.3(2) . . . . ?
C52 C57 C58 C59 120.9(3) . . . . ?
C52 C57 C58 C60 -115.6(3) . . . . ?
C53 C52 C57 C56 0.0(3) . . . . ?
C53 C52 C57 C58 -179.7(2) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C53 C61 C62 90.3(3) . . . . ?
C54 C53 C61 C63 -35.3(3) . . . . ?
C54 C55 C56 C57 1.4(5) . . . . ?
C55 C56 C57 C52 -1.1(4) . . . . ?
C55 C56 C57 C58 178.6(3) . . . . ?
C56 C57 C58 C59 -58.8(3) . . . . ?
C56 C57 C58 C60 64.7(3) . . . . ?
C57 C52 C53 C54 0.7(3) . . . . ?
C57 C52 C53 C61 179.1(2) . . . . ?
C61 C53 C54 C55 -178.9(3) . . . . ?
C64 N5 C48 C47 -19.4(3) . . . . ?
C64 N5 C48 C49 160.47(17) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C64 C65 C73 C74 -118.0(2) . . . . ?
C64 C65 C73 C75 119.0(2) . . . . ?
C64 C69 C70 C71 99.4(3) . . . . ?
C64 C69 C70 C72 -137.2(2) . . . . ?
C65 C64 C69 C68 0.5(3) . . . . ?
C65 C64 C69 C70 -178.4(2) . . . . ?
C65 C66 C67 C68 0.4(3) . . . . ?
C66 C65 C73 C74 60.8(3) . . . . ?
C66 C65 C73 C75 -62.2(3) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
C67 C68 C69 C64 0.8(4) . . . . ?
C67 C68 C69 C70 179.8(2) . . . . ?
C68 C69 C70 C71 -79.5(3) . . . . ?
C68 C69 C70 C72 43.9(3) . . . . ?
C69 C64 C65 C66 -1.3(3) . . . . ?
C69 C64 C65 C73 177.4(2) . . . . ?
C73 C65 C66 C67 -177.9(2) . . . . ?
C76 N6 C83 C84 13.6(3) . . . . ?
C76 N6 C83 C85 133.10(19) . . . . ?
C76 N6 C83 C86 -106.6(2) . . . . ?
C76 N6 B2 O3 -9.3(3) . . . . ?
C76 N6 B2 O4 170.52(19) . . . . ?
C76 C77 C78 C79 174.16(19) . . . . ?
C76 C77 C82 C81 -173.5(2) . . . . ?
C77 C78 C79 C80 -0.2(4) . . . . ?
C78 C77 C82 C81 1.1(3) . . . . ?
C78 C79 C80 C81 0.8(4) . . . . ?
C79 C80 C81 C82 -0.5(4) . . . . ?
C80 C81 C82 C77 -0.5(4) . . . . ?
C82 C77 C78 C79 -0.7(3) . . . . ?
C83 N6 C76 Mg2 171.10(14) . . . . ?
C83 N6 C76 C77 -75.4(2) . . . . ?
C83 N6 B2 O3 -179.92(18) . . . . ?
C83 N6 B2 O4 -0.1(3) . . . . ?
C87 O3 B2 O4 -3.1(2) . . . . ?
C87 O3 B2 N6 176.68(18) . . . . ?
C88 O4 B2 O3 -17.4(2) . . . . ?
C88 O4 B2 N6 162.8(2) . . . . ?
C91 C87 C88 O4 -147.69(18) . . . . ?
C91 C87 C88 C89 -32.6(3) . . . . ?
C91 C87 C88 C90 94.8(3) . . . . ?
C92 C87 C88 O4 85.8(2) . . . . ?
C92 C87 C88 C89 -159.1(2) . . . . ?
C92 C87 C88 C90 -31.7(3) . . . . ?
B2 O3 C87 C88 20.2(2) . . . . ?
B2 O3 C87 C91 141.3(2) . . . . ?
B2 O3 C87 C92 -99.38(19) . . . . ?
B2 O4 C88 C87 29.4(2) . . . . ?
B2 O4 C88 C89 -91.3(2) . . . . ?
B2 O4 C88 C90 150.5(2) . . . . ?
B2 N6 C76 Mg2 0.4(2) . . . . ?
B2 N6 C76 C77 113.89(19) . . . . ?
B2 N6 C83 C84 -176.2(2) . . . . ?
B2 N6 C83 C85 -56.7(3) . . . . ?
B2 N6 C83 C86 63.7(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT412_s17msh28            
;
PROBLEM: Short Intra XH3 .. XHn     H16B     ..H29E     .       1.61 Ang.  
RESPONSE: This short contact arises because the disorder that could 
be readily modelled for C29, could not be equivalently resolved for C16

;
####################################################################### 
# 
# 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_s18msh95-18Ph
_database_code_depnum_ccdc_archive 'CCDC 1910892'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 B Mg N3 O2'
_chemical_formula_sum            'C54 H68 B Mg N3 O2'
_chemical_formula_weight         826.23
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.10496(12)
_cell_length_b                   22.2539(2)
_cell_length_c                   18.11019(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.9416(9)
_cell_angle_gamma                90
_cell_volume                     4819.28(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19330
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      72.9010
_cell_measurement_theta_min      3.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.176
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_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 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                8042
_reflns_number_total             9606
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.084
_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)+(0.0487P)²+1.3591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          
;
The isopropyl group based on C12 was modelled to take account 
of 55:45 disorder. C-C distance restraints plus some ADP 
restraints, were employed in the disordered region to assist convergence.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14
 with sigma of 0.02
 C12-C13 \\sim C12A-C13
 with sigma of 0.02
 C12-C13A \\sim C12A-C13A
 with sigma of 0.02
 C14-C12A \\sim C14A-C12A
 with sigma of 0.02
 C14-C12 \\sim C14A-C12
 with sigma of 0.02
 C14-C12 \\sim C14A-C12A
 with sigma of 0.005
 C13-C12 \\sim C13A-C12A
 with sigma of 0.005
 C12-C11 \\sim C12A-C11
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C12)
4. Others
 Fixed Sof: C12A(0.45) H12A(0.45) C13A(0.45) H13A(0.45) H13B(0.45) H13C(0.45)
 C14A(0.45) H14A(0.45) H14B(0.45) H14C(0.45) C12(0.55) H12(0.55) C13(0.55)
 H13D(0.55) H13E(0.55) H13F(0.55) C14(0.55) H14D(0.55) H14E(0.55) H14F(0.55)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C24(H24), C27(H27), C12A(H12A), C12(H12)
5.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), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
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), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C13(H13D,H13E,H13F),
 C14(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.30370(4) 0.11857(2) 0.75606(2) 0.01814(10) Uani 1 1 d . . . . .
O1 O 0.34203(8) 0.03822(4) 0.80039(5) 0.02126(19) Uani 1 1 d . . . . .
O2 O 0.28320(8) -0.06155(4) 0.77039(6) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.30201(9) 0.19267(5) 0.82415(6) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.36940(10) 0.16613(5) 0.67512(6) 0.0218(2) Uani 1 1 d . . . . .
N3 N 0.14682(9) 0.07813(5) 0.71680(6) 0.0215(2) Uani 1 1 d . . . . .
C1 C 0.28559(14) 0.30222(7) 0.84428(8) 0.0293(3) Uani 1 1 d . . . . .
H1A H 0.3526 0.3067 0.8799 0.044 Uiso 1 1 calc GR . . . .
H1B H 0.2229 0.2968 0.8702 0.044 Uiso 1 1 calc GR . . . .
H1C H 0.2743 0.3376 0.8136 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.29643(11) 0.24796(6) 0.79543(8) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.30407(12) 0.26055(6) 0.72052(8) 0.0243(3) Uani 1 1 d . . . . .
H3 H 0.2782 0.2983 0.7038 0.029 Uiso 1 1 calc R . . . .
C4 C 0.34501(12) 0.22462(6) 0.66700(8) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.36288(18) 0.25803(8) 0.59675(10) 0.0411(4) Uani 1 1 d . . . . .
H5A H 0.2918 0.2697 0.5693 0.062 Uiso 1 1 calc GR . . . .
H5B H 0.4008 0.2323 0.5663 0.062 Uiso 1 1 calc GR . . . .
H5C H 0.4073 0.2932 0.6102 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.43695(13) 0.14001(6) 0.62427(8) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.55423(14) 0.14592(7) 0.64096(9) 0.0323(3) Uani 1 1 d . . . . .
C8 C 0.61878(16) 0.12015(10) 0.59186(12) 0.0458(4) Uani 1 1 d . . . . .
H8 H 0.6962 0.1238 0.6018 0.055 Uiso 1 1 calc R . . . .
C9 C 0.57073(18) 0.08943(10) 0.52896(12) 0.0510(5) Uani 1 1 d . . . . .
H9 H 0.6156 0.0731 0.4968 0.061 Uiso 1 1 calc R . . . .
C10 C 0.45619(17) 0.08282(8) 0.51372(10) 0.0411(4) Uani 1 1 d . . . . .
H10 H 0.4244 0.0615 0.4716 0.049 Uiso 1 1 calc R . . . .
C11 C 0.38734(14) 0.10785(7) 0.56088(9) 0.0311(3) Uani 1 1 d D . . . .
C15 C 0.61116(14) 0.17821(8) 0.71032(10) 0.0372(4) Uani 1 1 d . . . . .
H15 H 0.5597 0.1779 0.7471 0.045 Uiso 1 1 calc R . . . .
C16 C 0.72010(15) 0.14754(10) 0.74605(13) 0.0505(5) Uani 1 1 d . . . . .
H16A H 0.7080 0.1050 0.7491 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.7430 0.1634 0.7954 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.7774 0.1550 0.7160 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.6378(2) 0.24367(10) 0.69484(14) 0.0586(5) Uani 1 1 d . . . . .
H17A H 0.6817 0.2454 0.6551 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.6790 0.2613 0.7391 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.5693 0.2655 0.6806 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.30356(12) 0.18660(6) 0.90356(7) 0.0229(3) Uani 1 1 d . . . . .
C19 C 0.40545(13) 0.17223(6) 0.94853(8) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.40537(15) 0.16197(7) 1.02454(8) 0.0335(3) Uani 1 1 d . . . . .
H20 H 0.4719 0.1518 1.0549 0.040 Uiso 1 1 calc R . . . .
C21 C 0.30813(17) 0.16671(8) 1.05554(8) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.3097 0.1598 1.1063 0.045 Uiso 1 1 calc R . . . .
C22 C 0.20888(15) 0.18175(8) 1.01099(9) 0.0342(3) Uani 1 1 d . . . . .
H22 H 0.1441 0.1852 1.0323 0.041 Uiso 1 1 calc R . . . .
C23 C 0.20415(13) 0.19184(6) 0.93437(8) 0.0271(3) Uani 1 1 d . . . . .
C24 C 0.09207(13) 0.20479(7) 0.88687(9) 0.0309(3) Uani 1 1 d . . . . .
H24 H 0.1066 0.2208 0.8389 0.037 Uiso 1 1 calc R . . . .
C25 C 0.02601(15) 0.14630(9) 0.87099(10) 0.0399(4) Uani 1 1 d . . . . .
H25A H 0.0687 0.1184 0.8464 0.060 Uiso 1 1 calc GR . . . .
H25B H -0.0436 0.1546 0.8394 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.0116 0.1292 0.9172 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.02195(19) 0.25131(11) 0.92140(12) 0.0522(5) Uani 1 1 d . . . . .
H26A H -0.0035 0.2343 0.9645 0.078 Uiso 1 1 calc GR . . . .
H26B H -0.0414 0.2626 0.8853 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.0668 0.2862 0.9360 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.51360(13) 0.16892(7) 0.91573(9) 0.0301(3) Uani 1 1 d . . . . .
H27 H 0.4969 0.1480 0.8677 0.036 Uiso 1 1 calc R . . . .
C28 C 0.60791(16) 0.13433(9) 0.96380(11) 0.0434(4) Uani 1 1 d . . . . .
H28A H 0.6328 0.1564 1.0089 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.6692 0.1293 0.9365 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.5809 0.0956 0.9762 0.065 Uiso 1 1 calc GR . . . .
C29 C 0.55604(15) 0.23178(8) 0.90010(12) 0.0418(4) Uani 1 1 d . . . . .
H29A H 0.5031 0.2511 0.8625 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.6268 0.2285 0.8828 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.5648 0.2552 0.9452 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.06064(11) 0.10837(7) 0.66661(8) 0.0244(3) Uani 1 1 d . . . . .
C31 C 0.05270(13) 0.17019(7) 0.67505(8) 0.0276(3) Uani 1 1 d . . . . .
H31 H 0.0989 0.1895 0.7137 0.033 Uiso 1 1 calc R . . . .
C32 C -0.02363(15) 0.20335(8) 0.62622(10) 0.0351(3) Uani 1 1 d . . . . .
H32 H -0.0298 0.2446 0.6331 0.042 Uiso 1 1 calc R . . . .
C33 C -0.09063(14) 0.17536(8) 0.56726(10) 0.0375(4) Uani 1 1 d . . . . .
H33 H -0.1415 0.1976 0.5343 0.045 Uiso 1 1 calc R . . . .
C34 C -0.08120(14) 0.11395(9) 0.55780(10) 0.0385(4) Uani 1 1 d . . . . .
H34 H -0.1253 0.0951 0.5179 0.046 Uiso 1 1 calc R . . . .
C35 C -0.00650(14) 0.08019(7) 0.60727(9) 0.0334(3) Uani 1 1 d . . . . .
H35 H -0.0014 0.0389 0.6007 0.040 Uiso 1 1 calc R . . . .
C36 C 0.13701(11) 0.02444(6) 0.74284(8) 0.0234(3) Uani 1 1 d . . . . .
C37 C 0.03144(12) -0.01108(7) 0.73176(9) 0.0293(3) Uani 1 1 d . . . . .
C38 C 0.03074(15) -0.06932(8) 0.70408(13) 0.0458(5) Uani 1 1 d . . . . .
H38 H 0.0940 -0.0844 0.6873 0.055 Uiso 1 1 calc R . . . .
C39 C -0.06336(19) -0.10512(9) 0.70129(19) 0.0705(8) Uani 1 1 d . . . . .
H39 H -0.0636 -0.1436 0.6812 0.085 Uiso 1 1 calc R . . . .
C40 C -0.15606(19) -0.08422(11) 0.7279(2) 0.0825(10) Uani 1 1 d . . . . .
H40 H -0.2189 -0.1085 0.7263 0.099 Uiso 1 1 calc R . . . .
C41 C -0.15560(18) -0.02702(12) 0.7569(2) 0.0740(8) Uani 1 1 d . . . . .
H41 H -0.2178 -0.0130 0.7760 0.089 Uiso 1 1 calc R . . . .
C42 C -0.06302(15) 0.00988(8) 0.75786(13) 0.0464(5) Uani 1 1 d . . . . .
H42 H -0.0644 0.0489 0.7761 0.056 Uiso 1 1 calc R . . . .
C43 C 0.20518(12) -0.01442(6) 0.88080(8) 0.0251(3) Uani 1 1 d . . . . .
C44 C 0.22510(14) 0.02705(7) 0.93893(9) 0.0302(3) Uani 1 1 d . . . . .
H44 H 0.2632 0.0624 0.9318 0.036 Uiso 1 1 calc R . . . .
C45 C 0.18969(16) 0.01717(8) 1.00726(10) 0.0367(4) Uani 1 1 d . . . . .
H45 H 0.2049 0.0456 1.0451 0.044 Uiso 1 1 calc R . . . .
C46 C 0.13219(16) -0.03452(8) 1.01953(10) 0.0390(4) Uani 1 1 d . . . . .
H46 H 0.1077 -0.0409 1.0651 0.047 Uiso 1 1 calc R . . . .
C47 C 0.11157(17) -0.07665(8) 0.96292(11) 0.0427(4) Uani 1 1 d . . . . .
H47 H 0.0734 -0.1118 0.9705 0.051 Uiso 1 1 calc R . . . .
C48 C 0.14755(15) -0.06672(7) 0.89499(10) 0.0357(3) Uani 1 1 d . . . . .
H48 H 0.1330 -0.0956 0.8577 0.043 Uiso 1 1 calc R . . . .
C49 C 0.39292(12) -0.05346(7) 0.75371(8) 0.0264(3) Uani 1 1 d . . . . .
C50 C 0.44032(11) -0.00044(6) 0.80476(8) 0.0249(3) Uani 1 1 d . . . . .
C51 C 0.47492(13) -0.01949(7) 0.88592(9) 0.0322(3) Uani 1 1 d . . . . .
H51A H 0.4191 -0.0457 0.9004 0.048 Uiso 1 1 calc GR . . . .
H51B H 0.4821 0.0154 0.9174 0.048 Uiso 1 1 calc GR . . . .
H51C H 0.5453 -0.0402 0.8911 0.048 Uiso 1 1 calc GR . . . .
C52 C 0.53425(13) 0.03391(7) 0.77791(11) 0.0352(3) Uani 1 1 d . . . . .
H52A H 0.5936 0.0067 0.7716 0.053 Uiso 1 1 calc GR . . . .
H52B H 0.5619 0.0640 0.8141 0.053 Uiso 1 1 calc GR . . . .
H52C H 0.5069 0.0528 0.7310 0.053 Uiso 1 1 calc GR . . . .
C53 C 0.38532(17) -0.03832(8) 0.67056(9) 0.0395(4) Uani 1 1 d . . . . .
H53A H 0.3503 0.0002 0.6609 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.3418 -0.0684 0.6413 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.4591 -0.0372 0.6574 0.059 Uiso 1 1 calc GR . . . .
C54 C 0.45846(14) -0.11196(7) 0.77045(11) 0.0374(4) Uani 1 1 d . . . . .
H54A H 0.5362 -0.1048 0.7686 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.4304 -0.1417 0.7339 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.4499 -0.1261 0.8193 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.24309(13) -0.00500(7) 0.79958(9) 0.0221(3) Uani 1 1 d . . . . .
C12A C 0.2627(3) 0.1031(2) 0.5320(4) 0.0376(8) Uani 0.45 1 d D . P A 1
H12A H 0.2189 0.1165 0.5702 0.045 Uiso 0.45 1 calc R . P A 1
C13A C 0.2337(5) 0.1409(3) 0.4598(3) 0.0660(15) Uani 0.45 1 d D . P A 1
H13A H 0.2632 0.1807 0.4685 0.099 Uiso 0.45 1 calc GR . P A 1
H13B H 0.1539 0.1429 0.4460 0.099 Uiso 0.45 1 calc GR . P A 1
H13C H 0.2658 0.1224 0.4202 0.099 Uiso 0.45 1 calc GR . P A 1
C14A C 0.227(2) 0.0415(5) 0.5045(12) 0.049(4) Uani 0.45 1 d D . P A 1
H14A H 0.2328 0.0384 0.4523 0.073 Uiso 0.45 1 calc GR . P A 1
H14B H 0.1512 0.0347 0.5114 0.073 Uiso 0.45 1 calc GR . P A 1
H14C H 0.2749 0.0121 0.5320 0.073 Uiso 0.45 1 calc GR . P A 1
C12 C 0.2610(3) 0.0992(2) 0.5479(3) 0.0376(8) Uani 0.55 1 d D . P A 2
H12 H 0.2391 0.1007 0.5977 0.045 Uiso 0.55 1 calc R . P A 2
C13 C 0.1991(3) 0.15113(15) 0.5050(2) 0.0414(7) Uani 0.55 1 d D . P A 2
H13D H 0.2087 0.1869 0.5350 0.062 Uiso 0.55 1 calc GR . P A 2
H13E H 0.1210 0.1417 0.4935 0.062 Uiso 0.55 1 calc GR . P A 2
H13F H 0.2286 0.1576 0.4594 0.062 Uiso 0.55 1 calc GR . P A 2
C14 C 0.2168(16) 0.0405(4) 0.5153(10) 0.051(3) Uani 0.55 1 d D . P A 2
H14D H 0.2514 0.0311 0.4724 0.077 Uiso 0.55 1 calc GR . P A 2
H14E H 0.1373 0.0433 0.5005 0.077 Uiso 0.55 1 calc GR . P A 2
H14F H 0.2334 0.0093 0.5520 0.077 Uiso 0.55 1 calc GR . 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
Mg1 O1 1.9854(10) . ?
Mg1 N1 2.0612(12) . ?
Mg1 N2 2.0649(12) . ?
Mg1 N3 2.1218(12) . ?
O1 C50 1.4604(16) . ?
O1 B1 1.5343(17) . ?
O2 C49 1.4185(18) . ?
O2 B1 1.4761(18) . ?
N1 C2 1.3334(18) . ?
N1 C18 1.4416(17) . ?
N2 C4 1.3377(19) . ?
N2 C6 1.4451(18) . ?
N3 C30 1.4397(18) . ?
N3 C36 1.2967(19) . ?
C1 C2 1.5146(19) . ?
C2 C3 1.402(2) . ?
C3 C4 1.405(2) . ?
C4 C5 1.518(2) . ?
C6 C7 1.411(2) . ?
C6 C11 1.406(2) . ?
C7 C8 1.395(2) . ?
C7 C15 1.516(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.398(2) . ?
C11 C12A 1.522(4) . ?
C11 C12 1.523(3) . ?
C15 C16 1.536(2) . ?
C15 C17 1.527(3) . ?
C18 C19 1.405(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.395(2) . ?
C19 C27 1.521(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.398(2) . ?
C23 C24 1.517(2) . ?
C24 C25 1.531(2) . ?
C24 C26 1.532(2) . ?
C27 C28 1.531(2) . ?
C27 C29 1.532(2) . ?
C30 C31 1.389(2) . ?
C30 C35 1.392(2) . ?
C31 C32 1.388(2) . ?
C32 C33 1.385(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.390(2) . ?
C36 C37 1.490(2) . ?
C36 B1 1.6505(19) . ?
C37 C38 1.389(2) . ?
C37 C42 1.384(2) . ?
C38 C39 1.385(3) . ?
C39 C40 1.369(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.387(3) . ?
C43 C44 1.393(2) . ?
C43 C48 1.401(2) . ?
C43 B1 1.621(2) . ?
C44 C45 1.389(2) . ?
C45 C46 1.380(3) . ?
C46 C47 1.383(3) . ?
C47 C48 1.385(2) . ?
C49 C50 1.553(2) . ?
C49 C53 1.532(2) . ?
C49 C54 1.530(2) . ?
C50 C51 1.525(2) . ?
C50 C52 1.512(2) . ?
C12A C13A 1.548(5) . ?
C12A C14A 1.498(4) . ?
C12 C13 1.523(4) . ?
C12 C14 1.498(4) . ?

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 120.14(5) . . ?
O1 Mg1 N2 131.08(5) . . ?
O1 Mg1 N3 83.93(4) . . ?
N1 Mg1 N2 93.18(5) . . ?
N1 Mg1 N3 116.63(5) . . ?
N2 Mg1 N3 113.76(5) . . ?
C50 O1 Mg1 133.60(8) . . ?
C50 O1 B1 105.04(10) . . ?
B1 O1 Mg1 115.32(8) . . ?
C49 O2 B1 109.81(11) . . ?
C2 N1 Mg1 120.63(9) . . ?
C2 N1 C18 117.88(11) . . ?
C18 N1 Mg1 121.47(9) . . ?
C4 N2 Mg1 118.29(9) . . ?
C4 N2 C6 117.29(11) . . ?
C6 N2 Mg1 124.38(9) . . ?
C30 N3 Mg1 122.43(9) . . ?
C36 N3 Mg1 113.37(9) . . ?
C36 N3 C30 124.20(12) . . ?
N1 C2 C1 120.77(12) . . ?
N1 C2 C3 123.69(13) . . ?
C3 C2 C1 115.50(12) . . ?
C2 C3 C4 129.58(13) . . ?
N2 C4 C3 124.99(13) . . ?
N2 C4 C5 120.73(13) . . ?
C3 C4 C5 114.28(13) . . ?
C7 C6 N2 118.44(14) . . ?
C11 C6 N2 120.86(14) . . ?
C11 C6 C7 120.68(14) . . ?
C6 C7 C15 122.29(14) . . ?
C8 C7 C6 118.02(17) . . ?
C8 C7 C15 119.69(16) . . ?
C9 C8 C7 121.66(18) . . ?
C8 C9 C10 120.04(16) . . ?
C9 C10 C11 120.76(18) . . ?
C6 C11 C12A 126.2(3) . . ?
C6 C11 C12 118.8(3) . . ?
C10 C11 C6 118.82(16) . . ?
C10 C11 C12A 114.6(3) . . ?
C10 C11 C12 122.3(3) . . ?
C7 C15 C16 112.86(16) . . ?
C7 C15 C17 112.43(16) . . ?
C17 C15 C16 108.03(17) . . ?
C19 C18 N1 118.28(13) . . ?
C19 C18 C23 121.09(13) . . ?
C23 C18 N1 120.54(13) . . ?
C18 C19 C27 121.05(13) . . ?
C20 C19 C18 118.29(15) . . ?
C20 C19 C27 120.65(14) . . ?
C21 C20 C19 121.23(15) . . ?
C22 C21 C20 119.94(14) . . ?
C21 C22 C23 121.11(16) . . ?
C18 C23 C24 122.36(13) . . ?
C22 C23 C18 118.33(15) . . ?
C22 C23 C24 119.24(14) . . ?
C23 C24 C25 109.87(14) . . ?
C23 C24 C26 113.60(14) . . ?
C25 C24 C26 110.16(15) . . ?
C19 C27 C28 114.41(14) . . ?
C19 C27 C29 111.19(14) . . ?
C28 C27 C29 108.80(14) . . ?
C31 C30 N3 116.69(13) . . ?
C31 C30 C35 119.29(14) . . ?
C35 C30 N3 123.76(14) . . ?
C32 C31 C30 120.47(15) . . ?
C33 C32 C31 120.28(16) . . ?
C34 C33 C32 119.34(15) . . ?
C33 C34 C35 120.78(16) . . ?
C34 C35 C30 119.82(16) . . ?
N3 C36 C37 124.42(13) . . ?
N3 C36 B1 119.08(12) . . ?
C37 C36 B1 116.19(12) . . ?
C38 C37 C36 120.06(14) . . ?
C42 C37 C36 120.79(14) . . ?
C42 C37 C38 118.59(16) . . ?
C39 C38 C37 120.59(19) . . ?
C40 C39 C38 120.4(2) . . ?
C39 C40 C41 119.56(19) . . ?
C40 C41 C42 120.5(2) . . ?
C37 C42 C41 120.30(19) . . ?
C44 C43 C48 116.39(14) . . ?
C44 C43 B1 124.06(13) . . ?
C48 C43 B1 119.55(14) . . ?
C45 C44 C43 121.84(14) . . ?
C46 C45 C44 120.58(16) . . ?
C45 C46 C47 118.89(15) . . ?
C46 C47 C48 120.32(16) . . ?
C47 C48 C43 121.98(16) . . ?
O2 C49 C50 103.97(11) . . ?
O2 C49 C53 108.79(13) . . ?
O2 C49 C54 108.87(13) . . ?
C53 C49 C50 112.23(13) . . ?
C54 C49 C50 113.35(12) . . ?
C54 C49 C53 109.38(13) . . ?
O1 C50 C49 101.11(11) . . ?
O1 C50 C51 108.38(12) . . ?
O1 C50 C52 109.38(11) . . ?
C51 C50 C49 112.54(12) . . ?
C52 C50 C49 114.81(13) . . ?
C52 C50 C51 110.07(13) . . ?
O1 B1 C36 106.72(11) . . ?
O1 B1 C43 113.77(12) . . ?
O2 B1 O1 103.78(11) . . ?
O2 B1 C36 112.51(12) . . ?
O2 B1 C43 111.71(11) . . ?
C43 B1 C36 108.28(11) . . ?
C11 C12A C13A 109.6(4) . . ?
C14A C12A C11 113.3(11) . . ?
C14A C12A C13A 101.5(10) . . ?
C11 C12 C13 112.7(3) . . ?
C14 C12 C11 117.4(9) . . ?
C14 C12 C13 110.1(7) . . ?

#=end
####################################################################### 
# 
# 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_s17msh30-15BN
_database_code_depnum_ccdc_archive 'CCDC 1910887'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H68 B Mg N3 O2'
_chemical_formula_sum            'C46 H68 B Mg N3 O2'
_chemical_formula_weight         730.15
_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'
B B 0.0090 0.0039 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.52670(10)
_cell_length_b                   19.77170(10)
_cell_length_c                   21.70730(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8809.86(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45666
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.279
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            126347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.451
_diffrn_reflns_theta_min         3.712
_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 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                8204
_reflns_number_total             8859
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.032
_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)+(0.0610P)²+4.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          
;
The ADPs pertaining to C37-C41 indicate some disorder in this 
region of the model. However, attempts to model this did not 
readily improve the convergence in a tangible way and, hence, 
were abandoned.
;
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
2.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), C40(H40A,H40B,H40C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.85829(2) 0.11206(2) 0.74786(2) 0.01783(10) Uani 1 1 d . . . . .
O1 O 0.86946(4) 0.06229(5) 0.66173(4) 0.02202(19) Uani 1 1 d . . . . .
O2 O 0.80856(5) 0.02681(6) 0.57854(5) 0.0343(2) Uani 1 1 d . . . . .
N1 N 0.88492(5) 0.04499(5) 0.81508(5) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.92623(5) 0.18326(5) 0.76819(5) 0.0190(2) Uani 1 1 d . . . . .
N3 N 0.75258(5) 0.08780(6) 0.66247(5) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.97954(7) -0.01805(7) 0.85646(8) 0.0334(3) Uani 1 1 d . . . . .
H1A H 0.9478 -0.0370 0.8854 0.050 Uiso 1 1 calc GR . . . .
H1B H 1.0179 -0.0022 0.8792 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.9927 -0.0530 0.8270 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.94904(6) 0.04080(6) 0.82212(6) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.99387(6) 0.08854(7) 0.79852(6) 0.0231(3) Uani 1 1 d . . . . .
H3 H 1.0373 0.0725 0.7944 0.028 Uiso 1 1 calc R . . . .
C4 C 0.98440(6) 0.15604(6) 0.78012(6) 0.0205(2) Uani 1 1 d . . . . .
C5 C 1.04562(6) 0.19836(7) 0.77453(7) 0.0296(3) Uani 1 1 d . . . . .
H5A H 1.0380 0.2355 0.7455 0.044 Uiso 1 1 calc GR . . . .
H5B H 1.0814 0.1700 0.7595 0.044 Uiso 1 1 calc GR . . . .
H5C H 1.0570 0.2169 0.8150 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.91976(6) 0.25567(6) 0.76590(6) 0.0208(2) Uani 1 1 d . . . . .
C7 C 0.92029(6) 0.29339(7) 0.82092(6) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.91209(7) 0.36340(7) 0.81830(7) 0.0322(3) Uani 1 1 d . . . . .
H8 H 0.9122 0.3888 0.8555 0.039 Uiso 1 1 calc R . . . .
C9 C 0.90378(8) 0.39653(7) 0.76298(8) 0.0354(3) Uani 1 1 d . . . . .
H9 H 0.8994 0.4444 0.7619 0.042 Uiso 1 1 calc R . . . .
C10 C 0.90190(7) 0.35932(7) 0.70936(7) 0.0325(3) Uani 1 1 d . . . . .
H10 H 0.8953 0.3820 0.6713 0.039 Uiso 1 1 calc R . . . .
C11 C 0.90944(6) 0.28928(7) 0.70955(6) 0.0253(3) Uani 1 1 d . . . . .
C12 C 0.90904(8) 0.25232(8) 0.64867(6) 0.0328(3) Uani 1 1 d . . . . .
H12 H 0.9087 0.2027 0.6575 0.039 Uiso 1 1 calc R . . . .
C13 C 0.84857(10) 0.26869(10) 0.61019(8) 0.0480(4) Uani 1 1 d . . . . .
H13A H 0.8094 0.2619 0.6353 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.8470 0.2388 0.5742 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.8506 0.3159 0.5964 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.97146(10) 0.26845(10) 0.61265(8) 0.0474(4) Uani 1 1 d . . . . .
H14A H 0.9736 0.3171 0.6045 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.9712 0.2437 0.5735 0.071 Uiso 1 1 calc GR . . . .
H14C H 1.0095 0.2548 0.6370 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.92705(8) 0.26075(8) 0.88389(6) 0.0315(3) Uani 1 1 d . . . . .
H15 H 0.9343 0.2112 0.8780 0.038 Uiso 1 1 calc R . . . .
C16 C 0.98503(10) 0.28956(10) 0.91983(8) 0.0477(4) Uani 1 1 d . . . . .
H16A H 1.0247 0.2854 0.8949 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.9905 0.2643 0.9583 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.9770 0.3373 0.9292 0.072 Uiso 1 1 calc GR . . . .
C17 C 0.86453(10) 0.27032(10) 0.92083(8) 0.0476(4) Uani 1 1 d . . . . .
H17A H 0.8562 0.3187 0.9264 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.8692 0.2487 0.9612 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.8280 0.2497 0.8986 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.84352(6) 0.00023(7) 0.85036(6) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.82537(7) 0.01942(8) 0.91053(6) 0.0300(3) Uani 1 1 d . . . . .
C20 C 0.78755(8) -0.02512(9) 0.94506(7) 0.0396(4) Uani 1 1 d . . . . .
H20 H 0.7760 -0.0135 0.9861 0.048 Uiso 1 1 calc R . . . .
C21 C 0.76643(9) -0.08590(9) 0.92082(8) 0.0444(4) Uani 1 1 d . . . . .
H21 H 0.7415 -0.1161 0.9454 0.053 Uiso 1 1 calc R . . . .
C22 C 0.78164(8) -0.10257(8) 0.86108(8) 0.0398(4) Uani 1 1 d . . . . .
H22 H 0.7657 -0.1438 0.8443 0.048 Uiso 1 1 calc R . . . .
C23 C 0.81995(7) -0.06027(7) 0.82460(7) 0.0295(3) Uani 1 1 d . . . . .
C24 C 0.83467(7) -0.08221(7) 0.75894(7) 0.0319(3) Uani 1 1 d . . . . .
H24 H 0.8551 -0.0431 0.7371 0.038 Uiso 1 1 calc R . . . .
C25 C 0.88297(9) -0.14135(9) 0.75722(9) 0.0451(4) Uani 1 1 d . . . . .
H25A H 0.9240 -0.1276 0.7767 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.8913 -0.1542 0.7143 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.8646 -0.1800 0.7795 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.77243(8) -0.10137(9) 0.72413(9) 0.0429(4) Uani 1 1 d . . . . .
H26A H 0.7507 -0.1388 0.7455 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.7836 -0.1154 0.6821 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.7432 -0.0622 0.7225 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.84443(8) 0.08733(9) 0.93818(7) 0.0363(3) Uani 1 1 d . . . . .
H27 H 0.8536 0.1189 0.9032 0.044 Uiso 1 1 calc R . . . .
C28 C 0.78892(9) 0.11774(10) 0.97558(8) 0.0438(4) Uani 1 1 d . . . . .
H28A H 0.7822 0.0909 1.0130 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.7489 0.1175 0.9509 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.7999 0.1644 0.9869 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.90561(10) 0.08330(14) 0.97705(11) 0.0676(7) Uani 1 1 d . . . . .
H29A H 0.9157 0.1281 0.9937 0.101 Uiso 1 1 calc GR . . . .
H29B H 0.9420 0.0677 0.9515 0.101 Uiso 1 1 calc GR . . . .
H29C H 0.8987 0.0515 1.0110 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.76247(6) 0.13588(6) 0.71360(6) 0.0212(3) Uani 1 1 d . . . . .
H30 H 0.7622 0.1831 0.6972 0.025 Uiso 1 1 calc R . . . .
C31 C 0.71712(6) 0.13097(7) 0.76628(6) 0.0206(2) Uani 1 1 d . . . . .
C32 C 0.70746(7) 0.18828(7) 0.80340(6) 0.0276(3) Uani 1 1 d . . . . .
H32 H 0.7286 0.2294 0.7927 0.033 Uiso 1 1 calc R . . . .
C33 C 0.66792(8) 0.18661(8) 0.85515(7) 0.0347(3) Uani 1 1 d . . . . .
H33 H 0.6622 0.2263 0.8792 0.042 Uiso 1 1 calc R . . . .
C34 C 0.63674(7) 0.12748(9) 0.87200(7) 0.0369(3) Uani 1 1 d . . . . .
H34 H 0.6095 0.1262 0.9073 0.044 Uiso 1 1 calc R . . . .
C35 C 0.64592(7) 0.07031(9) 0.83664(7) 0.0356(3) Uani 1 1 d . . . . .
H35 H 0.6251 0.0293 0.8481 0.043 Uiso 1 1 calc R . . . .
C36 C 0.68520(7) 0.07169(7) 0.78445(6) 0.0278(3) Uani 1 1 d . . . . .
H36 H 0.6905 0.0317 0.7607 0.033 Uiso 1 1 calc R . . . .
C37 C 0.68999(7) 0.08864(9) 0.62947(7) 0.0346(3) Uani 1 1 d . . . . .
H37A H 0.6541 0.0898 0.6599 0.042 Uiso 1 1 calc R . . . .
H37B H 0.6857 0.0464 0.6054 0.042 Uiso 1 1 calc R . . . .
C38 C 0.68318(9) 0.14864(12) 0.58634(8) 0.0520(5) Uani 1 1 d . . . . .
H38A H 0.7208 0.1491 0.5578 0.062 Uiso 1 1 calc R . . . .
H38B H 0.6848 0.1908 0.6109 0.062 Uiso 1 1 calc R . . . .
C39 C 0.62048(10) 0.14815(17) 0.54869(9) 0.0782(9) Uani 1 1 d . . . . .
H39A H 0.6166 0.1044 0.5269 0.094 Uiso 1 1 calc R . . . .
H39B H 0.5827 0.1525 0.5768 0.094 Uiso 1 1 calc R . . . .
C40 C 0.61890(16) 0.2054(2) 0.50192(12) 0.1311(18) Uani 1 1 d . . . . .
H40A H 0.6557 0.2008 0.4735 0.197 Uiso 1 1 calc GR . . . .
H40B H 0.6220 0.2489 0.5234 0.197 Uiso 1 1 calc GR . . . .
H40C H 0.5780 0.2036 0.4787 0.197 Uiso 1 1 calc GR . . . .
C41 C 0.87324(7) 0.00153(8) 0.56673(6) 0.0300(3) Uani 1 1 d . . . . .
C42 C 0.91733(6) 0.03671(7) 0.61657(6) 0.0277(3) Uani 1 1 d . . . . .
C43 C 0.96545(8) -0.00789(9) 0.64894(8) 0.0409(4) Uani 1 1 d . . . . .
H43A H 0.9868 0.0177 0.6819 0.061 Uiso 1 1 calc GR . . . .
H43B H 0.9983 -0.0236 0.6194 0.061 Uiso 1 1 calc GR . . . .
H43C H 0.9427 -0.0469 0.6667 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.95242(9) 0.09873(9) 0.59043(8) 0.0439(4) Uani 1 1 d . . . . .
H44A H 0.9204 0.1298 0.5726 0.066 Uiso 1 1 calc GR . . . .
H44B H 0.9831 0.0844 0.5584 0.066 Uiso 1 1 calc GR . . . .
H44C H 0.9762 0.1217 0.6235 0.066 Uiso 1 1 calc GR . . . .
C45 C 0.89026(10) 0.01614(12) 0.50053(8) 0.0534(5) Uani 1 1 d . . . A 1
H45A H 0.8883 0.0650 0.4932 0.080 Uiso 1 1 calc GR . . A 1
H45B H 0.8592 -0.0069 0.4734 0.080 Uiso 1 1 calc GR . . A 1
H45C H 0.9344 -0.0002 0.4919 0.080 Uiso 1 1 calc GR . . A 1
C46 C 0.86950(10) -0.07514(10) 0.57546(11) 0.0575(5) Uani 1 1 d . . . B 1
H46A H 0.9112 -0.0956 0.5637 0.086 Uiso 1 1 calc GR . . B 1
H46B H 0.8347 -0.0935 0.5495 0.086 Uiso 1 1 calc GR . . B 1
H46C H 0.8602 -0.0854 0.6188 0.086 Uiso 1 1 calc GR . . B 1
B1 B 0.80696(7) 0.05940(8) 0.63436(7) 0.0240(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.1250(9) . ?
Mg1 N1 2.0460(11) . ?
Mg1 N2 2.0301(11) . ?
Mg1 C30 2.1549(13) . ?
O1 C42 1.4773(15) . ?
O1 B1 1.4150(16) . ?
O2 C41 1.4416(16) . ?
O2 B1 1.3728(17) . ?
N1 C2 1.3276(17) . ?
N1 C18 1.4464(16) . ?
N2 C4 1.3351(16) . ?
N2 C6 1.4387(16) . ?
N3 C30 1.4754(16) . ?
N3 C37 1.4710(16) . ?
N3 B1 1.3904(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5171(18) . ?
C2 C3 1.4142(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4066(18) . ?
C4 C5 1.5147(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4080(18) . ?
C6 C11 1.4081(18) . ?
C7 C8 1.396(2) . ?
C7 C15 1.5181(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 C12 1.5102(19) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(2) . ?
C12 C14 1.534(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(2) . ?
C15 C17 1.525(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.393(2) . ?
C19 C27 1.522(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(2) . ?
C23 C24 1.520(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.534(2) . ?
C24 C26 1.532(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.523(2) . ?
C27 C29 1.515(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.4778(17) . ?
C31 C32 1.4044(18) . ?
C31 C36 1.3995(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.525(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.522(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5726(19) . ?
C41 C45 1.507(2) . ?
C41 C46 1.530(2) . ?
C42 C43 1.499(2) . ?
C42 C44 1.531(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 C30 84.03(4) . . ?
N1 Mg1 O1 107.37(4) . . ?
N1 Mg1 C30 129.17(5) . . ?
N2 Mg1 O1 116.00(4) . . ?
N2 Mg1 N1 96.36(4) . . ?
N2 Mg1 C30 123.40(5) . . ?
C42 O1 Mg1 144.50(8) . . ?
B1 O1 Mg1 106.88(8) . . ?
B1 O1 C42 108.09(10) . . ?
B1 O2 C41 109.99(10) . . ?
C2 N1 Mg1 112.80(9) . . ?
C2 N1 C18 118.90(11) . . ?
C18 N1 Mg1 128.11(8) . . ?
C4 N2 Mg1 112.15(8) . . ?
C4 N2 C6 119.37(10) . . ?
C6 N2 Mg1 128.26(8) . . ?
C37 N3 C30 118.63(11) . . ?
B1 N3 C30 118.67(11) . . ?
B1 N3 C37 119.47(11) . . ?
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 120.90(12) . . ?
N1 C2 C3 124.17(12) . . ?
C3 C2 C1 114.92(11) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.25(12) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 124.14(11) . . ?
N2 C4 C5 120.25(12) . . ?
C3 C4 C5 115.61(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 119.80(11) . . ?
C7 C6 C11 119.21(12) . . ?
C11 C6 N2 120.90(12) . . ?
C6 C7 C15 122.64(12) . . ?
C8 C7 C6 119.33(13) . . ?
C8 C7 C15 117.99(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.45(14) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.05(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.68(14) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C12 122.19(12) . . ?
C10 C11 C6 119.22(13) . . ?
C10 C11 C12 118.54(13) . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C13 112.30(14) . . ?
C11 C12 C14 109.93(13) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 110.80(13) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.3 . . ?
C7 C15 C16 111.79(13) . . ?
C7 C15 C17 110.12(13) . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C17 C15 C16 109.86(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.76(12) . . ?
C23 C18 N1 120.80(12) . . ?
C23 C18 C19 120.41(12) . . ?
C18 C19 C27 122.32(12) . . ?
C20 C19 C18 118.40(14) . . ?
C20 C19 C27 119.27(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.32(15) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.79(14) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.34(15) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 123.17(13) . . ?
C22 C23 C18 118.59(14) . . ?
C22 C23 C24 118.24(14) . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 111.64(14) . . ?
C23 C24 C26 111.55(13) . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 109.80(13) . . ?
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 107.4 . . ?
C19 C27 C28 111.48(13) . . ?
C28 C27 H27 107.4 . . ?
C29 C27 C19 112.73(16) . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 110.12(14) . . ?
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 . . ?
Mg1 C30 H30 109.5 . . ?
N3 C30 Mg1 104.14(8) . . ?
N3 C30 H30 109.5 . . ?
N3 C30 C31 116.95(11) . . ?
C31 C30 Mg1 107.07(8) . . ?
C31 C30 H30 109.5 . . ?
C32 C31 C30 118.68(12) . . ?
C36 C31 C30 124.61(12) . . ?
C36 C31 C32 116.61(12) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.89(14) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.39(14) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.86(14) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.09(14) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.16(13) . . ?
C35 C36 H36 119.4 . . ?
N3 C37 H37A 109.0 . . ?
N3 C37 H37B 109.0 . . ?
N3 C37 C38 112.94(14) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C37 C38 C39 113.8(2) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.8(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
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 . . ?
O2 C41 C42 104.72(10) . . ?
O2 C41 C45 108.46(13) . . ?
O2 C41 C46 105.98(14) . . ?
C45 C41 C42 115.97(14) . . ?
C45 C41 C46 108.66(16) . . ?
C46 C41 C42 112.46(13) . . ?
O1 C42 C41 103.02(10) . . ?
O1 C42 C43 109.19(12) . . ?
O1 C42 C44 106.54(11) . . ?
C43 C42 C41 116.19(13) . . ?
C43 C42 C44 109.56(14) . . ?
C44 C42 C41 111.72(13) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 B1 O1 111.58(11) . . ?
O2 B1 N3 126.59(12) . . ?
N3 B1 O1 121.82(12) . . ?

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 C42 C41 176.23(11) . . . . ?
Mg1 O1 C42 C43 52.2(2) . . . . ?
Mg1 O1 C42 C44 -66.07(18) . . . . ?
Mg1 O1 B1 O2 -178.87(10) . . . . ?
Mg1 O1 B1 N3 1.89(16) . . . . ?
Mg1 N1 C2 C1 -163.58(11) . . . . ?
Mg1 N1 C2 C3 15.59(16) . . . . ?
Mg1 N1 C18 C19 -99.90(13) . . . . ?
Mg1 N1 C18 C23 78.02(15) . . . . ?
Mg1 N2 C4 C3 -21.59(15) . . . . ?
Mg1 N2 C4 C5 158.74(10) . . . . ?
Mg1 N2 C6 C7 111.47(12) . . . . ?
Mg1 N2 C6 C11 -65.16(15) . . . . ?
Mg1 C30 C31 C32 87.71(12) . . . . ?
Mg1 C30 C31 C36 -88.57(13) . . . . ?
O2 C41 C42 O1 15.83(15) . . . . ?
O2 C41 C42 C43 135.15(13) . . . . ?
O2 C41 C42 C44 -98.16(14) . . . . ?
N1 C2 C3 C4 20.4(2) . . . . ?
N1 C18 C19 C20 -177.59(13) . . . . ?
N1 C18 C19 C27 3.7(2) . . . . ?
N1 C18 C23 C22 178.29(13) . . . . ?
N1 C18 C23 C24 -1.2(2) . . . . ?
N2 C6 C7 C8 -178.15(12) . . . . ?
N2 C6 C7 C15 -0.43(19) . . . . ?
N2 C6 C11 C10 178.52(12) . . . . ?
N2 C6 C11 C12 -4.12(19) . . . . ?
N3 C30 C31 C32 -156.01(11) . . . . ?
N3 C30 C31 C36 27.72(18) . . . . ?
N3 C37 C38 C39 176.38(14) . . . . ?
C1 C2 C3 C4 -160.39(14) . . . . ?
C2 N1 C18 C19 85.48(16) . . . . ?
C2 N1 C18 C23 -96.59(15) . . . . ?
C2 C3 C4 N2 -16.6(2) . . . . ?
C2 C3 C4 C5 163.04(14) . . . . ?
C4 N2 C6 C7 -74.53(15) . . . . ?
C4 N2 C6 C11 108.84(14) . . . . ?
C6 N2 C4 C3 163.49(12) . . . . ?
C6 N2 C4 C5 -16.18(17) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C7 C15 C16 123.74(15) . . . . ?
C6 C7 C15 C17 -113.84(15) . . . . ?
C6 C11 C12 C13 129.08(14) . . . . ?
C6 C11 C12 C14 -107.07(15) . . . . ?
C7 C6 C11 C10 1.87(19) . . . . ?
C7 C6 C11 C12 179.23(12) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C8 C7 C15 C16 -58.50(18) . . . . ?
C8 C7 C15 C17 63.91(18) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C9 C10 C11 C6 -0.5(2) . . . . ?
C9 C10 C11 C12 -177.98(14) . . . . ?
C10 C11 C12 C13 -53.54(18) . . . . ?
C10 C11 C12 C14 70.31(18) . . . . ?
C11 C6 C7 C8 -1.46(19) . . . . ?
C11 C6 C7 C15 176.26(13) . . . . ?
C15 C7 C8 C9 -178.14(14) . . . . ?
C18 N1 C2 C1 11.82(19) . . . . ?
C18 N1 C2 C3 -169.01(12) . . . . ?
C18 C19 C20 C21 -1.9(2) . . . . ?
C18 C19 C27 C28 139.95(15) . . . . ?
C18 C19 C27 C29 -95.60(18) . . . . ?
C18 C23 C24 C25 107.50(16) . . . . ?
C18 C23 C24 C26 -129.24(15) . . . . ?
C19 C18 C23 C22 -3.8(2) . . . . ?
C19 C18 C23 C24 176.72(13) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C27 C28 -38.7(2) . . . . ?
C20 C19 C27 C29 85.7(2) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C21 C22 C23 C18 0.5(2) . . . . ?
C21 C22 C23 C24 180.00(15) . . . . ?
C22 C23 C24 C25 -71.96(18) . . . . ?
C22 C23 C24 C26 51.30(18) . . . . ?
C23 C18 C19 C20 4.5(2) . . . . ?
C23 C18 C19 C27 -174.21(14) . . . . ?
C27 C19 C20 C21 176.85(16) . . . . ?
C30 N3 C37 C38 74.67(16) . . . . ?
C30 N3 B1 O1 15.1(2) . . . . ?
C30 N3 B1 O2 -163.99(14) . . . . ?
C30 C31 C32 C33 -177.09(13) . . . . ?
C30 C31 C36 C35 176.48(13) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
C36 C31 C32 C33 -0.5(2) . . . . ?
C37 N3 C30 Mg1 178.01(10) . . . . ?
C37 N3 C30 C31 60.13(16) . . . . ?
C37 N3 B1 O1 174.58(13) . . . . ?
C37 N3 B1 O2 -4.5(2) . . . . ?
C37 C38 C39 C40 -174.54(19) . . . . ?
C41 O2 B1 O1 3.70(17) . . . . ?
C41 O2 B1 N3 -177.11(14) . . . . ?
C42 O1 B1 O2 7.34(16) . . . . ?
C42 O1 B1 N3 -171.89(13) . . . . ?
C45 C41 C42 O1 135.31(14) . . . . ?
C45 C41 C42 C43 -105.37(17) . . . . ?
C45 C41 C42 C44 21.32(19) . . . . ?
C46 C41 C42 O1 -98.79(15) . . . . ?
C46 C41 C42 C43 20.53(19) . . . . ?
C46 C41 C42 C44 147.22(15) . . . . ?
B1 O1 C42 C41 -14.05(14) . . . . ?
B1 O1 C42 C43 -138.12(13) . . . . ?
B1 O1 C42 C44 103.64(13) . . . . ?
B1 O2 C41 C42 -12.33(16) . . . . ?
B1 O2 C41 C45 -136.73(15) . . . . ?
B1 O2 C41 C46 106.76(15) . . . . ?
B1 N3 C30 Mg1 -22.36(14) . . . . ?
B1 N3 C30 C31 -140.24(13) . . . . ?
B1 N3 C37 C38 -84.79(17) . . . . ?

####################################################################### 
# 
# 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_s17msh18-17BC
_database_code_depnum_ccdc_archive 'CCDC 1910889'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 B Mg N3 O2'
_chemical_formula_sum            'C48 H64 B Mg N3 O2'
_chemical_formula_weight         750.14
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8747(5)
_cell_length_b                   20.2674(6)
_cell_length_c                   18.1008(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.243(4)
_cell_angle_gamma                90
_cell_volume                     4356.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8842
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1440
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.848
_diffrn_reflns_theta_min         3.274
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                6660
_reflns_number_total             8726
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.056
_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)+(0.0567P)²+2.4447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1620
_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), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 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), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.25787(6) 0.15336(3) 0.22994(4) 0.02006(17) Uani 1 1 d . . . . .
O1 O 0.38297(13) 0.09838(8) 0.29209(9) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.42420(15) 0.06988(9) 0.41243(10) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.16179(16) 0.12515(9) 0.13952(11) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.31799(16) 0.23723(9) 0.17916(11) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.17261(16) 0.15094(9) 0.32522(11) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.0464(2) 0.15350(13) 0.02919(15) 0.0349(6) Uani 1 1 d . . . . .
H1A H 0.0395 0.1065 0.0249 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.0743 0.1713 -0.0163 0.052 Uiso 1 1 calc GR . . . .
H1C H -0.0260 0.1723 0.0397 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.1276(2) 0.16997(11) 0.09134(13) 0.0250(5) Uani 1 1 d . . . . .
C3 C 0.1631(2) 0.23654(11) 0.09157(14) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.1205 0.2645 0.0619 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2518(2) 0.26702(11) 0.12916(13) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.2705(2) 0.33925(11) 0.11017(15) 0.0307(5) Uani 1 1 d . . . . .
H5A H 0.2980 0.3622 0.1530 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.2007 0.3586 0.0944 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.3247 0.3426 0.0711 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.4179(2) 0.27070(10) 0.20377(13) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.2696(3) 0.36819(14) 0.32524(17) 0.0445(7) Uani 1 1 d . . . . .
H7A H 0.3249 0.3985 0.3440 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.2043 0.3691 0.3563 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.2487 0.3807 0.2759 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.6114(2) 0.30200(13) 0.18560(16) 0.0348(6) Uani 1 1 d . . . . .
H8 H 0.6747 0.3045 0.1556 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6174(2) 0.32582(13) 0.25706(16) 0.0361(6) Uani 1 1 d . . . . .
H9 H 0.6845 0.3434 0.2751 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5236(2) 0.32347(12) 0.30143(15) 0.0315(5) Uani 1 1 d . . . . .
H10 H 0.5276 0.3402 0.3492 0.038 Uiso 1 1 calc R . . . .
C11 C 0.4222(2) 0.29631(10) 0.27577(14) 0.0240(5) Uani 1 1 d . . . . .
C12 C 0.3188(2) 0.29860(11) 0.32447(14) 0.0275(5) Uani 1 1 d . . . . .
H12 H 0.2622 0.2694 0.3024 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3408(3) 0.27453(13) 0.40296(15) 0.0360(6) Uani 1 1 d . . . . .
H13A H 0.3769 0.2322 0.4014 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.2707 0.2708 0.4288 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.3888 0.3054 0.4282 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.5126(2) 0.27430(11) 0.15730(14) 0.0274(5) Uani 1 1 d . . . . .
C15 C 0.5100(2) 0.24831(13) 0.07813(15) 0.0332(6) Uani 1 1 d . . . . .
H15 H 0.4329 0.2544 0.0600 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5333(4) 0.17537(19) 0.0759(2) 0.0739(13) Uani 1 1 d . . . . .
H16A H 0.6085 0.1671 0.0932 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.5255 0.1597 0.0261 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.4806 0.1528 0.1071 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.5863(4) 0.2854(3) 0.0254(2) 0.0893(18) Uani 1 1 d . . . . .
H17A H 0.6635 0.2781 0.0392 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.5698 0.3317 0.0279 0.134 Uiso 1 1 calc GR . . . .
H17C H 0.5739 0.2698 -0.0240 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.1175(2) 0.05895(11) 0.13447(13) 0.0266(5) Uani 1 1 d . . . . .
C19 C 0.1893(3) 0.00891(12) 0.10865(14) 0.0316(6) Uani 1 1 d . . . . .
C20 C 0.1494(3) -0.05609(13) 0.10811(16) 0.0440(8) Uani 1 1 d . . . . .
H20 H 0.1960 -0.0897 0.0912 0.053 Uiso 1 1 calc R . . . .
C21 C 0.0427(3) -0.07112(14) 0.13206(17) 0.0487(8) Uani 1 1 d . . . . .
H21 H 0.0176 -0.1146 0.1315 0.058 Uiso 1 1 calc R . . . .
C22 C -0.0268(3) -0.02164(15) 0.15689(18) 0.0464(8) Uani 1 1 d . . . . .
H22 H -0.0990 -0.0322 0.1726 0.056 Uiso 1 1 calc R . . . .
C23 C 0.0082(2) 0.04397(13) 0.15916(15) 0.0341(6) Uani 1 1 d . . . . .
C24 C -0.0732(2) 0.09479(16) 0.18872(18) 0.0434(7) Uani 1 1 d . . . . .
H24 H -0.0349 0.1376 0.1892 0.052 Uiso 1 1 calc R . . . .
C25 C -0.1800(3) 0.1012(2) 0.1407(2) 0.0735(12) Uani 1 1 d . . . . .
H25A H -0.1590 0.1106 0.0906 0.110 Uiso 1 1 calc GR . . . .
H25B H -0.2259 0.1365 0.1592 0.110 Uiso 1 1 calc GR . . . .
H25C H -0.2217 0.0607 0.1423 0.110 Uiso 1 1 calc GR . . . .
C26 C -0.1090(3) 0.07863(18) 0.26795(19) 0.0513(8) Uani 1 1 d . . . . .
H26A H -0.1550 0.0397 0.2678 0.077 Uiso 1 1 calc GR . . . .
H26B H -0.1511 0.1149 0.2878 0.077 Uiso 1 1 calc GR . . . .
H26C H -0.0432 0.0712 0.2979 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.3049(3) 0.02595(13) 0.07954(16) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.3374 0.0593 0.1126 0.046 Uiso 1 1 calc R . . . .
C28 C 0.3854(3) -0.03276(16) 0.0783(2) 0.0555(9) Uani 1 1 d . . . . .
H28A H 0.3850 -0.0542 0.1256 0.083 Uiso 1 1 calc GR . . . .
H28B H 0.4602 -0.0176 0.0675 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.3617 -0.0634 0.0409 0.083 Uiso 1 1 calc GR . . . .
C29 C 0.2975(3) 0.05628(16) 0.00247(18) 0.0496(8) Uani 1 1 d . . . . .
H29A H 0.2632 0.0253 -0.0308 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.3718 0.0669 -0.0145 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.2529 0.0957 0.0043 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.5052(2) 0.07909(12) 0.29457(15) 0.0286(5) Uani 1 1 d . . . . .
C31 C 0.5107(2) 0.03863(13) 0.36702(15) 0.0318(6) Uani 1 1 d . . . . .
C32 C 0.4748(3) -0.03311(13) 0.35803(19) 0.0465(8) Uani 1 1 d . . . . .
H32A H 0.4678 -0.0532 0.4058 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.5304 -0.0564 0.3298 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.4036 -0.0350 0.3328 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.6223(2) 0.04293(17) 0.40780(18) 0.0459(7) Uani 1 1 d . . . . .
H33A H 0.6385 0.0882 0.4192 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.6810 0.0254 0.3772 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.6181 0.0179 0.4527 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.5712(2) 0.14269(13) 0.29746(17) 0.0361(6) Uani 1 1 d . . . . .
H34A H 0.5550 0.1684 0.2542 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.6503 0.1329 0.2993 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.5504 0.1672 0.3407 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.5316(3) 0.03919(15) 0.22635(16) 0.0406(7) Uani 1 1 d . . . . .
H35A H 0.4796 0.0031 0.2224 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.6070 0.0223 0.2299 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.5250 0.0668 0.1834 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.2206(2) 0.11036(11) 0.38448(13) 0.0237(5) Uani 1 1 d . . . . .
H36 H 0.2182 0.1349 0.4311 0.028 Uiso 1 1 calc R . . . .
C37 C 0.1686(2) 0.04151(11) 0.39564(14) 0.0248(5) Uani 1 1 d . . . . .
C38 C 0.1422(3) 0.00203(13) 0.33536(16) 0.0359(6) Uani 1 1 d . . . . .
H38 H 0.1501 0.0187 0.2878 0.043 Uiso 1 1 calc R . . . .
C39 C 0.1040(3) -0.06242(14) 0.34537(19) 0.0467(8) Uani 1 1 d . . . . .
H39 H 0.0856 -0.0882 0.3046 0.056 Uiso 1 1 calc R . . . .
C40 C 0.0936(3) -0.08792(13) 0.41565(18) 0.0437(7) Uani 1 1 d . . . . .
H40 H 0.0684 -0.1309 0.4224 0.052 Uiso 1 1 calc R . . . .
C41 C 0.1206(3) -0.04935(14) 0.47565(17) 0.0393(6) Uani 1 1 d . . . . .
H41 H 0.1137 -0.0663 0.5232 0.047 Uiso 1 1 calc R . . . .
C42 C 0.1581(2) 0.01501(12) 0.46547(15) 0.0307(5) Uani 1 1 d . . . . .
H42 H 0.1763 0.0406 0.5064 0.037 Uiso 1 1 calc R . . . .
C43 C 0.0749(2) 0.18393(11) 0.34166(13) 0.0233(5) Uani 1 1 d . . . . .
C44 C 0.0134(2) 0.17648(11) 0.40776(14) 0.0270(5) Uani 1 1 d . . . . .
H44 H 0.0414 0.1493 0.4449 0.032 Uiso 1 1 calc R . . . .
C45 C -0.0883(2) 0.20917(12) 0.41830(16) 0.0340(6) Uani 1 1 d . . . . .
H45 H -0.1271 0.2031 0.4623 0.041 Uiso 1 1 calc R . . . .
C46 C -0.1329(2) 0.25035(14) 0.36500(18) 0.0398(7) Uani 1 1 d . . . . .
H46 H -0.2018 0.2711 0.3722 0.048 Uiso 1 1 calc R . . . .
C47 C -0.0724(2) 0.26010(13) 0.30034(17) 0.0364(6) Uani 1 1 d . . . . .
H47 H -0.1007 0.2882 0.2641 0.044 Uiso 1 1 calc R . . . .
C48 C 0.0292(2) 0.22865(12) 0.28914(15) 0.0292(5) Uani 1 1 d . . . . .
H48 H 0.0688 0.2370 0.2459 0.035 Uiso 1 1 calc R . . . .
B1 B 0.3456(2) 0.09397(12) 0.36498(15) 0.0239(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.1679(18) . ?
Mg1 N1 2.072(2) . ?
Mg1 N2 2.0615(19) . ?
Mg1 N3 2.004(2) . ?
Mg1 B1 2.913(3) . ?
O1 C30 1.503(3) . ?
O1 B1 1.397(3) . ?
O2 C31 1.462(3) . ?
O2 B1 1.357(3) . ?
N1 C2 1.322(3) . ?
N1 C18 1.444(3) . ?
N2 C4 1.340(3) . ?
N2 C6 1.436(3) . ?
N3 C36 1.465(3) . ?
N3 C43 1.372(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(3) . ?
C2 C3 1.414(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 C5 1.520(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.404(3) . ?
C6 C14 1.409(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C12 1.527(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(4) . ?
C8 C14 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.402(3) . ?
C11 C12 1.515(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.524(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.527(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.504(4) . ?
C15 C17 1.517(4) . ?
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 1.406(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.400(3) . ?
C19 C27 1.513(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(4) . ?
C23 C24 1.512(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.541(5) . ?
C24 C26 1.533(4) . ?
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 1.527(4) . ?
C27 C29 1.527(4) . ?
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 1.548(4) . ?
C30 C34 1.510(3) . ?
C30 C35 1.510(4) . ?
C31 C32 1.524(4) . ?
C31 C33 1.518(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.540(3) . ?
C36 B1 1.562(3) . ?
C37 C38 1.388(4) . ?
C37 C42 1.379(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.413(3) . ?
C43 C48 1.420(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(4) . ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 B1 27.18(7) . . ?
N1 Mg1 O1 129.95(8) . . ?
N1 Mg1 B1 137.96(8) . . ?
N2 Mg1 O1 114.67(8) . . ?
N2 Mg1 N1 93.78(8) . . ?
N2 Mg1 B1 126.27(8) . . ?
N3 Mg1 O1 83.59(8) . . ?
N3 Mg1 N1 113.24(9) . . ?
N3 Mg1 N2 125.52(8) . . ?
N3 Mg1 B1 56.49(8) . . ?
C30 O1 Mg1 143.95(14) . . ?
B1 O1 Mg1 107.65(14) . . ?
B1 O1 C30 105.40(18) . . ?
B1 O2 C31 106.4(2) . . ?
C2 N1 Mg1 119.87(16) . . ?
C2 N1 C18 119.1(2) . . ?
C18 N1 Mg1 120.37(15) . . ?
C4 N2 Mg1 118.02(15) . . ?
C4 N2 C6 118.55(18) . . ?
C6 N2 Mg1 122.58(15) . . ?
C36 N3 Mg1 116.57(15) . . ?
C43 N3 Mg1 127.23(16) . . ?
C43 N3 C36 116.19(19) . . ?
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 122.1(2) . . ?
N1 C2 C3 124.3(2) . . ?
C3 C2 C1 113.7(2) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 C2 130.4(2) . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 124.7(2) . . ?
N2 C4 C5 120.1(2) . . ?
C3 C4 C5 115.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 N2 119.3(2) . . ?
C11 C6 C14 120.6(2) . . ?
C14 C6 N2 120.0(2) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C7 H7A 109.5 . . ?
C12 C7 H7B 109.5 . . ?
C12 C7 H7C 109.5 . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C14 121.6(2) . . ?
C14 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 121.7(2) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C12 119.5(2) . . ?
C7 C12 H12 107.5 . . ?
C11 C12 C7 110.2(2) . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C13 113.4(2) . . ?
C13 C12 C7 110.6(2) . . ?
C13 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 . . ?
C6 C14 C15 122.0(2) . . ?
C8 C14 C6 118.3(2) . . ?
C8 C14 C15 119.7(2) . . ?
C14 C15 H15 106.6 . . ?
C16 C15 C14 111.2(2) . . ?
C16 C15 H15 106.6 . . ?
C16 C15 C17 111.1(3) . . ?
C17 C15 C14 114.2(3) . . ?
C17 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.1(2) . . ?
C19 C18 C23 120.7(2) . . ?
C23 C18 N1 121.1(2) . . ?
C18 C19 C27 120.2(2) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C27 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C24 123.9(2) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C24 118.0(3) . . ?
C23 C24 H24 108.1 . . ?
C23 C24 C25 112.6(3) . . ?
C23 C24 C26 111.5(3) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 108.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.5 . . ?
C19 C27 C28 113.4(3) . . ?
C19 C27 C29 111.2(3) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C29 C27 C28 109.5(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 C31 101.56(19) . . ?
O1 C30 C34 106.28(19) . . ?
O1 C30 C35 108.6(2) . . ?
C34 C30 C31 113.8(2) . . ?
C34 C30 C35 112.1(2) . . ?
C35 C30 C31 113.6(2) . . ?
O2 C31 C30 102.69(18) . . ?
O2 C31 C32 106.1(2) . . ?
O2 C31 C33 108.4(2) . . ?
C32 C31 C30 113.8(2) . . ?
C33 C31 C30 114.5(2) . . ?
C33 C31 C32 110.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36 109.5 . . ?
N3 C36 C37 116.7(2) . . ?
N3 C36 B1 108.73(19) . . ?
C37 C36 H36 109.5 . . ?
C37 C36 B1 102.65(18) . . ?
B1 C36 H36 109.5 . . ?
C38 C37 C36 120.6(2) . . ?
C42 C37 C36 120.7(2) . . ?
C42 C37 C38 118.3(2) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 121.1(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
N3 C43 C44 124.9(2) . . ?
N3 C43 C48 119.2(2) . . ?
C44 C43 C48 115.9(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C47 118.5(2) . . ?
C47 C46 H46 120.8 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 H48 119.0 . . ?
C47 C48 C43 121.9(2) . . ?
C47 C48 H48 119.0 . . ?
O1 B1 Mg1 45.16(11) . . ?
O1 B1 C36 120.4(2) . . ?
O2 B1 Mg1 157.29(18) . . ?
O2 B1 O1 113.6(2) . . ?
O2 B1 C36 125.8(2) . . ?
C36 B1 Mg1 76.41(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 C31 178.03(19) . . . . ?
Mg1 O1 C30 C34 58.8(3) . . . . ?
Mg1 O1 C30 C35 -61.9(3) . . . . ?
Mg1 O1 B1 O2 -170.10(16) . . . . ?
Mg1 O1 B1 C36 14.8(3) . . . . ?
Mg1 N1 C2 C1 -172.90(19) . . . . ?
Mg1 N1 C2 C3 8.0(3) . . . . ?
Mg1 N1 C18 C19 -81.8(3) . . . . ?
Mg1 N1 C18 C23 94.1(3) . . . . ?
Mg1 N2 C4 C3 -21.2(3) . . . . ?
Mg1 N2 C4 C5 158.47(17) . . . . ?
Mg1 N2 C6 C11 -60.5(2) . . . . ?
Mg1 N2 C6 C14 115.9(2) . . . . ?
Mg1 N3 C36 C37 -100.0(2) . . . . ?
Mg1 N3 C36 B1 15.4(2) . . . . ?
Mg1 N3 C43 C44 174.76(18) . . . . ?
Mg1 N3 C43 C48 -4.4(3) . . . . ?
O1 C30 C31 O2 -30.9(2) . . . . ?
O1 C30 C31 C32 83.3(2) . . . . ?
O1 C30 C31 C33 -148.2(2) . . . . ?
N1 C2 C3 C4 13.5(4) . . . . ?
N1 C18 C19 C20 175.9(2) . . . . ?
N1 C18 C19 C27 -6.4(4) . . . . ?
N1 C18 C23 C22 -176.1(3) . . . . ?
N1 C18 C23 C24 3.2(4) . . . . ?
N2 C6 C11 C10 174.2(2) . . . . ?
N2 C6 C11 C12 -9.1(3) . . . . ?
N2 C6 C14 C8 -174.3(2) . . . . ?
N2 C6 C14 C15 5.0(3) . . . . ?
N3 C36 C37 C38 42.6(3) . . . . ?
N3 C36 C37 C42 -144.2(2) . . . . ?
N3 C36 B1 Mg1 -9.71(15) . . . . ?
N3 C36 B1 O1 -20.4(3) . . . . ?
N3 C36 B1 O2 165.1(2) . . . . ?
N3 C43 C44 C45 -176.4(2) . . . . ?
N3 C43 C48 C47 175.8(2) . . . . ?
C1 C2 C3 C4 -165.6(3) . . . . ?
C2 N1 C18 C19 107.5(3) . . . . ?
C2 N1 C18 C23 -76.5(3) . . . . ?
C2 C3 C4 N2 -5.6(4) . . . . ?
C2 C3 C4 C5 174.8(2) . . . . ?
C4 N2 C6 C11 108.7(2) . . . . ?
C4 N2 C6 C14 -74.9(3) . . . . ?
C6 N2 C4 C3 169.1(2) . . . . ?
C6 N2 C4 C5 -11.3(3) . . . . ?
C6 C11 C12 C7 -101.3(3) . . . . ?
C6 C11 C12 C13 134.2(2) . . . . ?
C6 C14 C15 C16 -84.2(4) . . . . ?
C6 C14 C15 C17 149.1(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C8 C14 C15 C16 95.1(3) . . . . ?
C8 C14 C15 C17 -31.6(4) . . . . ?
C9 C8 C14 C6 -0.3(4) . . . . ?
C9 C8 C14 C15 -179.7(2) . . . . ?
C9 C10 C11 C6 0.6(4) . . . . ?
C9 C10 C11 C12 -176.1(2) . . . . ?
C10 C11 C12 C7 75.3(3) . . . . ?
C10 C11 C12 C13 -49.2(3) . . . . ?
C11 C6 C14 C8 2.0(3) . . . . ?
C11 C6 C14 C15 -178.6(2) . . . . ?
C14 C6 C11 C10 -2.2(3) . . . . ?
C14 C6 C11 C12 174.5(2) . . . . ?
C14 C8 C9 C10 -1.2(4) . . . . ?
C18 N1 C2 C1 -2.2(4) . . . . ?
C18 N1 C2 C3 178.7(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C19 C27 C28 160.6(3) . . . . ?
C18 C19 C27 C29 -75.5(3) . . . . ?
C18 C23 C24 C25 116.9(3) . . . . ?
C18 C23 C24 C26 -121.1(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C18 C23 C24 179.1(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C27 C28 -21.8(4) . . . . ?
C20 C19 C27 C29 102.1(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C18 0.6(5) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C25 -63.7(4) . . . . ?
C22 C23 C24 C26 58.3(4) . . . . ?
C23 C18 C19 C20 0.0(4) . . . . ?
C23 C18 C19 C27 177.6(2) . . . . ?
C27 C19 C20 C21 -177.6(3) . . . . ?
C30 O1 B1 Mg1 165.41(19) . . . . ?
C30 O1 B1 O2 -4.7(3) . . . . ?
C30 O1 B1 C36 -179.8(2) . . . . ?
C31 O2 B1 Mg1 -34.8(5) . . . . ?
C31 O2 B1 O1 -16.4(3) . . . . ?
C31 O2 B1 C36 158.4(2) . . . . ?
C34 C30 C31 O2 82.8(2) . . . . ?
C34 C30 C31 C32 -163.0(2) . . . . ?
C34 C30 C31 C33 -34.5(3) . . . . ?
C35 C30 C31 O2 -147.3(2) . . . . ?
C35 C30 C31 C32 -33.1(3) . . . . ?
C35 C30 C31 C33 95.3(3) . . . . ?
C36 N3 C43 C44 -6.4(3) . . . . ?
C36 N3 C43 C48 174.5(2) . . . . ?
C36 C37 C38 C39 174.5(3) . . . . ?
C36 C37 C42 C41 -174.2(2) . . . . ?
C37 C36 B1 Mg1 114.53(16) . . . . ?
C37 C36 B1 O1 103.8(2) . . . . ?
C37 C36 B1 O2 -70.7(3) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C37 C42 C41 -0.8(4) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C41 C42 C37 0.2(4) . . . . ?
C42 C37 C38 C39 1.2(4) . . . . ?
C43 N3 C36 C37 81.0(3) . . . . ?
C43 N3 C36 B1 -163.56(19) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C44 C43 C48 C47 -3.4(4) . . . . ?
C44 C45 C46 C47 -1.6(4) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C43 1.7(4) . . . . ?
C48 C43 C44 C45 2.8(4) . . . . ?
B1 O1 C30 C31 22.1(2) . . . . ?
B1 O1 C30 C34 -97.1(2) . . . . ?
B1 O1 C30 C35 142.1(2) . . . . ?
B1 O2 C31 C30 29.4(3) . . . . ?
B1 O2 C31 C32 -90.4(2) . . . . ?
B1 O2 C31 C33 150.9(2) . . . . ?
B1 C36 C37 C38 -76.2(3) . . . . ?
B1 C36 C37 C42 97.0(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_s16msh99-cpd14
_database_code_depnum_ccdc_archive 'CCDC 1910886'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2016-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H75 B Mg N4 O2'
_chemical_formula_sum            'C54 H75 B Mg N4 O2'
_chemical_formula_weight         847.30
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.6101(2)
_cell_length_b                   15.4868(2)
_cell_length_c                   17.9575(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.065(10)
_cell_angle_gamma                90
_cell_volume                     5041.57(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17145
_cell_measurement_temperature    291.55(10)
_cell_measurement_theta_max      73.2510
_cell_measurement_theta_min      3.7590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840


_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.084

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29358

_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.354
_diffrn_reflns_theta_min         3.754
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.55(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.7564
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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         0.523
_reflns_Friedel_fraction_full    0.546
_reflns_Friedel_fraction_max     0.524
_reflns_number_gt                7383
_reflns_number_total             7701


_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2385 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.039
_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)+(0.0755P)²+0.5839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C -0.04382(16) 0.2795(2) -0.11063(18) 0.0447(6) Uani 1 1 d . . . . .
H1A H -0.0528 0.2284 -0.1415 0.067 Uiso 1 1 calc GR . . . .
H1B H -0.0380 0.3280 -0.1421 0.067 Uiso 1 1 calc GR . . . .
H1C H -0.0848 0.2896 -0.0875 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.02580(14) 0.26789(16) -0.04874(14) 0.0318(5) Uani 1 1 d . . . . .
C3 C 0.09187(14) 0.29503(17) -0.06835(14) 0.0337(5) Uani 1 1 d . . . . .
H3 H 0.0888 0.3003 -0.1206 0.040 Uiso 1 1 calc R . . . .
C4 C 0.16157(14) 0.31541(16) -0.02184(15) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.21139(17) 0.3682(2) -0.06038(18) 0.0483(7) Uani 1 1 d . . . . .
H5A H 0.2285 0.4182 -0.0299 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.1844 0.3861 -0.1100 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.2528 0.3337 -0.0656 0.072 Uiso 1 1 calc GR . . . .
C6 C 0.25004(13) 0.33190(16) 0.09619(14) 0.0295(5) Uani 1 1 d . . . . .
C7 C 0.24280(14) 0.41016(17) 0.13413(15) 0.0341(5) Uani 1 1 d . . . . .
C8 C 0.30590(16) 0.44801(18) 0.17951(18) 0.0408(6) Uani 1 1 d . . . . .
H8 H 0.3014 0.5001 0.2038 0.049 Uiso 1 1 calc R . . . .
C9 C 0.37406(16) 0.41069(19) 0.18922(17) 0.0426(6) Uani 1 1 d . . . . .
H9 H 0.4153 0.4371 0.2197 0.051 Uiso 1 1 calc R . . . .
C10 C 0.38088(14) 0.33288(19) 0.15295(17) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.4269 0.3068 0.1601 0.046 Uiso 1 1 calc R . . . .
C11 C 0.31986(14) 0.29324(17) 0.10600(15) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.33125(15) 0.20901(18) 0.06846(17) 0.0394(6) Uani 1 1 d . . . . .
H12 H 0.2839 0.1926 0.0351 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3876(2) 0.2157(3) 0.0185(2) 0.0616(9) Uani 1 1 d . . . . .
H13A H 0.3724 0.2599 -0.0194 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.3905 0.1614 -0.0064 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.4350 0.2300 0.0498 0.092 Uiso 1 1 calc GR . . . .
C14 C 0.3532(2) 0.1376(2) 0.1273(2) 0.0545(8) Uani 1 1 d . . . . .
H14A H 0.3990 0.1524 0.1617 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.3588 0.0844 0.1018 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.3155 0.1310 0.1557 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.16902(15) 0.45478(17) 0.12815(18) 0.0391(6) Uani 1 1 d . . . . .
H15 H 0.1303 0.4173 0.0989 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1658(2) 0.5410(3) 0.0862(3) 0.0757(13) Uani 1 1 d . . . . .
H16A H 0.1190 0.5681 0.0844 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.1716 0.5313 0.0351 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.2047 0.5779 0.1128 0.114 Uiso 1 1 calc GR . . . .
C17 C 0.1532(2) 0.4693(3) 0.2069(2) 0.0598(9) Uani 1 1 d . . . . .
H17A H 0.1926 0.5021 0.2378 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.1494 0.4145 0.2307 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.1076 0.5003 0.2016 0.090 Uiso 1 1 calc GR . . . .
C18 C -0.04771(13) 0.22445(16) 0.03907(14) 0.0302(5) Uani 1 1 d . . . . .
C19 C -0.06958(14) 0.28717(17) 0.08594(16) 0.0343(5) Uani 1 1 d . . . . .
C20 C -0.13500(16) 0.27520(18) 0.10985(18) 0.0402(6) Uani 1 1 d . . . . .
H20 H -0.1497 0.3165 0.1410 0.048 Uiso 1 1 calc R . . . .
C21 C -0.17847(15) 0.20338(19) 0.08826(19) 0.0420(6) Uani 1 1 d . . . . .
H21 H -0.2221 0.1965 0.1046 0.050 Uiso 1 1 calc R . . . .
C22 C -0.15707(14) 0.14191(17) 0.04247(17) 0.0375(5) Uani 1 1 d . . . . .
H22 H -0.1867 0.0937 0.0279 0.045 Uiso 1 1 calc R . . . .
C23 C -0.09133(13) 0.15045(16) 0.01734(14) 0.0321(5) Uani 1 1 d . . . . .
C24 C -0.06927(15) 0.07658(16) -0.02885(16) 0.0353(5) Uani 1 1 d . . . . .
H24 H -0.0234 0.0927 -0.0434 0.042 Uiso 1 1 calc R . . . .
C25 C -0.1275(2) 0.0575(2) -0.1019(2) 0.0520(7) Uani 1 1 d . . . . .
H25A H -0.1723 0.0392 -0.0887 0.078 Uiso 1 1 calc GR . . . .
H25B H -0.1100 0.0127 -0.1301 0.078 Uiso 1 1 calc GR . . . .
H25C H -0.1367 0.1088 -0.1326 0.078 Uiso 1 1 calc GR . . . .
C26 C -0.05498(18) -0.00547(19) 0.01939(18) 0.0459(6) Uani 1 1 d . . . . .
H26A H -0.0142 0.0038 0.0621 0.069 Uiso 1 1 calc GR . . . .
H26B H -0.0436 -0.0521 -0.0112 0.069 Uiso 1 1 calc GR . . . .
H26C H -0.0982 -0.0197 0.0376 0.069 Uiso 1 1 calc GR . . . .
C27 C -0.02347(14) 0.36831(17) 0.11079(18) 0.0386(6) Uani 1 1 d . . . . .
H27 H 0.0285 0.3509 0.1237 0.046 Uiso 1 1 calc R . . . .
C28 C -0.03294(19) 0.43446(19) 0.0463(2) 0.0494(7) Uani 1 1 d . . . . .
H28A H -0.0150 0.4107 0.0046 0.074 Uiso 1 1 calc GR . . . .
H28B H -0.0056 0.4857 0.0647 0.074 Uiso 1 1 calc GR . . . .
H28C H -0.0842 0.4486 0.0291 0.074 Uiso 1 1 calc GR . . . .
C29 C -0.04062(18) 0.4107(2) 0.1819(2) 0.0498(7) Uani 1 1 d . . . . .
H29A H -0.0075 0.4582 0.1977 0.075 Uiso 1 1 calc GR . . . .
H29B H -0.0346 0.3691 0.2225 0.075 Uiso 1 1 calc GR . . . .
H29C H -0.0905 0.4314 0.1702 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.17617(12) 0.05546(14) 0.18821(13) 0.0247(4) Uani 1 1 d . . . . .
C31 C 0.12888(12) 0.17806(14) 0.24646(13) 0.0252(4) Uani 1 1 d . . . . .
C32 C 0.05797(13) 0.17008(15) 0.26021(14) 0.0283(4) Uani 1 1 d . . . . .
C33 C 0.03706(14) 0.22375(17) 0.31390(15) 0.0331(5) Uani 1 1 d . . . . .
H33 H -0.0104 0.2190 0.3220 0.040 Uiso 1 1 calc R . . . .
C34 C 0.08510(16) 0.28439(17) 0.35577(15) 0.0362(5) Uani 1 1 d . . . . .
C35 C 0.15670(15) 0.28661(15) 0.34557(15) 0.0331(5) Uani 1 1 d . . . . .
H35 H 0.1903 0.3243 0.3752 0.040 Uiso 1 1 calc R . . . .
C36 C 0.18003(13) 0.23399(14) 0.29221(13) 0.0284(4) Uani 1 1 d . . . . .
C37 C 0.25840(14) 0.23707(18) 0.28473(16) 0.0372(5) Uani 1 1 d . . . . .
H37A H 0.2617 0.2717 0.2413 0.056 Uiso 1 1 calc GR . . . .
H37B H 0.2752 0.1796 0.2780 0.056 Uiso 1 1 calc GR . . . .
H37C H 0.2886 0.2619 0.3301 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.00425(14) 0.10448(18) 0.21804(15) 0.0352(5) Uani 1 1 d . . . . .
H38A H -0.0350 0.0966 0.2441 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.0292 0.0505 0.2162 0.053 Uiso 1 1 calc GR . . . .
H38C H -0.0157 0.1244 0.1669 0.053 Uiso 1 1 calc GR . . . .
C40 C 0.22309(14) -0.07083(15) 0.25627(13) 0.0288(5) Uani 1 1 d . . . . .
C39 C 0.0600(2) 0.3428(2) 0.4121(2) 0.0535(8) Uani 1 1 d . . . . .
H39A H 0.0976 0.3457 0.4584 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.0155 0.3202 0.4231 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.0509 0.3996 0.3906 0.080 Uiso 1 1 calc GR . . . .
C41 C 0.29893(13) -0.08182(15) 0.28761(14) 0.0302(5) Uani 1 1 d . . . . .
C42 C 0.32773(14) -0.16485(16) 0.29990(15) 0.0323(5) Uani 1 1 d . . . . .
H42 H 0.3779 -0.1715 0.3207 0.039 Uiso 1 1 calc R . . . .
C43 C 0.28437(14) -0.23808(16) 0.28220(15) 0.0335(5) Uani 1 1 d . . . . .
C44 C 0.20920(15) -0.22615(16) 0.25287(15) 0.0340(5) Uani 1 1 d . . . . .
H44 H 0.1789 -0.2744 0.2415 0.041 Uiso 1 1 calc R . . . .
C45 C 0.17777(14) -0.14401(16) 0.23999(14) 0.0316(5) Uani 1 1 d . . . . .
C46 C 0.09566(15) -0.13527(18) 0.21178(17) 0.0399(6) Uani 1 1 d . . . . .
H46A H 0.0734 -0.1915 0.2076 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.0850 -0.1079 0.1625 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.0762 -0.1009 0.2471 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.34830(15) -0.00452(17) 0.31063(17) 0.0374(5) Uani 1 1 d . . . . .
H47A H 0.3967 -0.0236 0.3361 0.056 Uiso 1 1 calc GR . . . .
H47B H 0.3282 0.0314 0.3445 0.056 Uiso 1 1 calc GR . . . .
H47C H 0.3514 0.0279 0.2659 0.056 Uiso 1 1 calc GR . . . .
C48 C 0.31783(17) -0.32728(16) 0.29421(19) 0.0412(6) Uani 1 1 d . . . . .
H48A H 0.3435 -0.3395 0.2547 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.2794 -0.3692 0.2924 0.062 Uiso 1 1 calc GR . . . .
H48C H 0.3518 -0.3299 0.3431 0.062 Uiso 1 1 calc GR . . . .
C49 C 0.16109(14) 0.02167(16) -0.02705(14) 0.0323(5) Uani 1 1 d . . . . .
C50 C 0.18391(15) -0.06982(17) 0.00675(14) 0.0348(5) Uani 1 1 d . . . . .
C51 C 0.12010(18) -0.13052(19) 0.00449(18) 0.0457(6) Uani 1 1 d . . . . .
H51A H 0.1376 -0.1821 0.0324 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.0980 -0.1451 -0.0476 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.0841 -0.1030 0.0273 0.069 Uiso 1 1 calc GR . . . .
C52 C 0.24180(18) -0.1123(2) -0.02857(17) 0.0461(7) Uani 1 1 d . . . . .
H52A H 0.2863 -0.0788 -0.0169 0.069 Uiso 1 1 calc GR . . . .
H52B H 0.2240 -0.1155 -0.0830 0.069 Uiso 1 1 calc GR . . . .
H52C H 0.2517 -0.1695 -0.0081 0.069 Uiso 1 1 calc GR . . . .
C53 C 0.09270(17) 0.02252(19) -0.09090(15) 0.0408(6) Uani 1 1 d . . . . .
H53A H 0.0528 -0.0043 -0.0737 0.061 Uiso 1 1 calc GR . . . .
H53B H 0.1020 -0.0087 -0.1339 0.061 Uiso 1 1 calc GR . . . .
H53C H 0.0798 0.0811 -0.1057 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.22247(17) 0.06870(19) -0.05233(16) 0.0417(6) Uani 1 1 d . . . . .
H54A H 0.2085 0.1278 -0.0633 0.063 Uiso 1 1 calc GR . . . .
H54B H 0.2315 0.0417 -0.0974 0.063 Uiso 1 1 calc GR . . . .
H54C H 0.2665 0.0665 -0.0123 0.063 Uiso 1 1 calc GR . . . .
B1 B 0.18254(14) 0.01987(17) 0.10602(15) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.02274(11) 0.23458(12) 0.01849(11) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.18461(11) 0.29121(12) 0.05073(12) 0.0283(4) Uani 1 1 d . . . . .
N3 N 0.14619(10) 0.13556(12) 0.18171(11) 0.0256(4) Uani 1 1 d . . . . .
N4 N 0.19307(11) 0.01317(13) 0.25227(11) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.14677(9) 0.06749(10) 0.04183(9) 0.0288(3) Uani 1 1 d . . . . .
O2 O 0.21457(10) -0.05193(11) 0.08833(10) 0.0336(4) Uani 1 1 d . . . . .
Mg1 Mg 0.12293(4) 0.19123(4) 0.07825(4) 0.02428(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.515(4) . ?
C2 C3 1.417(3) . ?
C2 N1 1.326(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(4) . ?
C4 C5 1.515(3) . ?
C4 N2 1.330(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.412(4) . ?
C6 C11 1.405(4) . ?
C6 N2 1.448(3) . ?
C7 C8 1.398(4) . ?
C7 C15 1.519(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(4) . ?
C11 C12 1.505(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.530(4) . ?
C12 C14 1.520(4) . ?
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 1.528(4) . ?
C15 C17 1.524(5) . ?
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 1.404(4) . ?
C18 C23 1.408(4) . ?
C18 N1 1.449(3) . ?
C19 C20 1.392(4) . ?
C19 C27 1.530(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(4) . ?
C23 C24 1.523(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.529(4) . ?
C24 C26 1.527(4) . ?
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 1.526(4) . ?
C27 C29 1.532(4) . ?
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 B1 1.605(3) . ?
C30 N3 1.354(3) . ?
C30 N4 1.299(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.406(3) . ?
C31 N3 1.435(3) . ?
C32 C33 1.393(3) . ?
C32 C38 1.504(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(4) . ?
C34 C35 1.386(4) . ?
C34 C39 1.507(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.400(3) . ?
C36 C37 1.495(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.407(3) . ?
C40 C45 1.404(4) . ?
C40 N4 1.411(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.391(3) . ?
C41 C47 1.509(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.511(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(4) . ?
C45 C46 1.503(4) . ?
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 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.562(4) . ?
C49 C53 1.508(4) . ?
C49 C54 1.508(4) . ?
C49 O1 1.501(3) . ?
C50 C51 1.508(4) . ?
C50 C52 1.518(4) . ?
C50 O2 1.473(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
B1 O1 1.403(3) . ?
B1 O2 1.333(3) . ?
N1 Mg1 2.043(2) . ?
N2 Mg1 2.053(2) . ?
N3 Mg1 2.005(2) . ?
O1 Mg1 2.1043(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
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 . . ?
C3 C2 C1 115.4(2) . . ?
N1 C2 C1 120.6(2) . . ?
N1 C2 C3 124.1(2) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 C2 130.7(2) . . ?
C4 C3 H3 114.6 . . ?
C3 C4 C5 115.2(2) . . ?
N2 C4 C3 124.5(2) . . ?
N2 C4 C5 120.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 119.1(2) . . ?
C11 C6 C7 119.5(2) . . ?
C11 C6 N2 121.4(2) . . ?
C6 C7 C15 122.7(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C15 118.5(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 122.2(2) . . ?
C10 C11 C6 119.5(2) . . ?
C10 C11 C12 118.3(2) . . ?
C11 C12 H12 107.4 . . ?
C11 C12 C13 112.9(3) . . ?
C11 C12 C14 111.2(3) . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.1 . . ?
C7 C15 C16 111.5(2) . . ?
C7 C15 C17 111.3(3) . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C17 C15 C16 109.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.1(2) . . ?
C19 C18 N1 118.7(2) . . ?
C23 C18 N1 121.1(2) . . ?
C18 C19 C27 121.6(2) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 C27 119.4(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 123.6(2) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C24 117.8(2) . . ?
C23 C24 H24 108.2 . . ?
C23 C24 C25 112.7(2) . . ?
C23 C24 C26 110.5(2) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.0(2) . . ?
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 C29 112.7(2) . . ?
C28 C27 C19 111.7(3) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 109.5(2) . . ?
C29 C27 H27 107.6 . . ?
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 . . ?
N3 C30 B1 110.48(19) . . ?
N4 C30 B1 126.0(2) . . ?
N4 C30 N3 123.4(2) . . ?
C32 C31 C36 119.4(2) . . ?
C32 C31 N3 119.7(2) . . ?
C36 C31 N3 120.6(2) . . ?
C31 C32 C38 121.0(2) . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 C38 119.6(2) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(2) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C39 120.5(3) . . ?
C35 C34 C33 117.6(2) . . ?
C35 C34 C39 121.8(3) . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(2) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C37 120.8(2) . . ?
C35 C36 C31 119.0(2) . . ?
C35 C36 C37 120.2(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C40 N4 118.8(2) . . ?
C45 C40 C41 119.1(2) . . ?
C45 C40 N4 121.4(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 C47 120.5(2) . . ?
C42 C41 C40 119.4(2) . . ?
C42 C41 C47 120.1(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(2) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 117.5(2) . . ?
C42 C43 C48 121.0(2) . . ?
C44 C43 C48 121.5(2) . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.1(2) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C46 121.0(2) . . ?
C44 C45 C40 119.4(2) . . ?
C44 C45 C46 119.6(2) . . ?
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 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 C49 C50 114.3(2) . . ?
C53 C49 C54 109.5(2) . . ?
C54 C49 C50 113.4(2) . . ?
O1 C49 C50 101.06(18) . . ?
O1 C49 C53 110.2(2) . . ?
O1 C49 C54 107.9(2) . . ?
C51 C50 C49 114.3(2) . . ?
C51 C50 C52 110.3(2) . . ?
C52 C50 C49 112.8(2) . . ?
O2 C50 C49 103.06(19) . . ?
O2 C50 C51 105.6(2) . . ?
O2 C50 C52 110.2(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 C30 117.1(2) . . ?
O2 B1 C30 129.5(2) . . ?
O2 B1 O1 113.4(2) . . ?
C2 N1 C18 120.1(2) . . ?
C2 N1 Mg1 112.59(16) . . ?
C18 N1 Mg1 126.97(15) . . ?
C4 N2 C6 118.25(19) . . ?
C4 N2 Mg1 111.98(16) . . ?
C6 N2 Mg1 129.58(15) . . ?
C30 N3 C31 120.91(18) . . ?
C30 N3 Mg1 118.19(15) . . ?
C31 N3 Mg1 120.85(14) . . ?
C30 N4 C40 121.58(19) . . ?
C49 O1 Mg1 140.87(14) . . ?
B1 O1 C49 106.79(17) . . ?
B1 O1 Mg1 108.51(14) . . ?
B1 O2 C50 107.47(19) . . ?
N1 Mg1 N2 96.84(8) . . ?
N1 Mg1 O1 111.57(8) . . ?
N2 Mg1 O1 116.31(8) . . ?
N3 Mg1 N1 127.47(9) . . ?
N3 Mg1 N2 122.14(9) . . ?
N3 Mg1 O1 83.10(7) . . ?

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
C1 C2 C3 C4 161.0(3) . . . . ?
C1 C2 N1 C18 -12.0(4) . . . . ?
C1 C2 N1 Mg1 162.1(2) . . . . ?
C2 C3 C4 C5 -161.5(3) . . . . ?
C2 C3 C4 N2 18.8(5) . . . . ?
C3 C2 N1 C18 167.8(2) . . . . ?
C3 C2 N1 Mg1 -18.1(3) . . . . ?
C3 C4 N2 C6 -166.7(2) . . . . ?
C3 C4 N2 Mg1 17.8(3) . . . . ?
C5 C4 N2 C6 13.6(4) . . . . ?
C5 C4 N2 Mg1 -161.8(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C15 C16 -113.5(3) . . . . ?
C6 C7 C15 C17 123.9(3) . . . . ?
C6 C11 C12 C13 123.2(3) . . . . ?
C6 C11 C12 C14 -112.3(3) . . . . ?
C7 C6 C11 C10 -0.1(4) . . . . ?
C7 C6 C11 C12 178.8(2) . . . . ?
C7 C6 N2 C4 86.7(3) . . . . ?
C7 C6 N2 Mg1 -98.7(2) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C15 C16 67.0(4) . . . . ?
C8 C7 C15 C17 -55.6(3) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C6 -1.1(4) . . . . ?
C9 C10 C11 C12 180.0(3) . . . . ?
C10 C11 C12 C13 -57.9(4) . . . . ?
C10 C11 C12 C14 66.6(3) . . . . ?
C11 C6 C7 C8 1.2(4) . . . . ?
C11 C6 C7 C15 -178.4(2) . . . . ?
C11 C6 N2 C4 -96.1(3) . . . . ?
C11 C6 N2 Mg1 78.4(3) . . . . ?
C15 C7 C8 C9 178.4(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C27 C28 76.6(3) . . . . ?
C18 C19 C27 C29 -159.6(3) . . . . ?
C18 C23 C24 C25 -124.4(3) . . . . ?
C18 C23 C24 C26 113.5(3) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C19 C18 C23 C24 -175.8(2) . . . . ?
C19 C18 N1 C2 -98.6(3) . . . . ?
C19 C18 N1 Mg1 88.2(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C19 C27 C28 -103.1(3) . . . . ?
C20 C19 C27 C29 20.7(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C21 C22 C23 C24 176.1(3) . . . . ?
C22 C23 C24 C25 58.8(3) . . . . ?
C22 C23 C24 C26 -63.4(3) . . . . ?
C23 C18 C19 C20 -0.5(4) . . . . ?
C23 C18 C19 C27 179.9(2) . . . . ?
C23 C18 N1 C2 85.8(3) . . . . ?
C23 C18 N1 Mg1 -87.4(3) . . . . ?
C27 C19 C20 C21 179.5(3) . . . . ?
C30 B1 O1 C49 179.79(19) . . . . ?
C30 B1 O1 Mg1 17.0(2) . . . . ?
C30 B1 O2 C50 160.8(2) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C32 C31 C36 C35 -6.1(3) . . . . ?
C32 C31 C36 C37 173.4(2) . . . . ?
C32 C31 N3 C30 -92.7(3) . . . . ?
C32 C31 N3 Mg1 84.8(2) . . . . ?
C32 C33 C34 C35 -3.6(4) . . . . ?
C32 C33 C34 C39 178.6(3) . . . . ?
C33 C34 C35 C36 3.7(4) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C34 C35 C36 C37 -178.4(2) . . . . ?
C36 C31 C32 C33 6.2(3) . . . . ?
C36 C31 C32 C38 -173.7(2) . . . . ?
C36 C31 N3 C30 93.2(3) . . . . ?
C36 C31 N3 Mg1 -89.3(2) . . . . ?
C38 C32 C33 C34 178.6(2) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C39 C34 C35 C36 -178.6(3) . . . . ?
C41 C40 C45 C44 -2.1(3) . . . . ?
C41 C40 C45 C46 175.6(2) . . . . ?
C41 C40 N4 C30 104.2(3) . . . . ?
C41 C42 C43 C44 -1.6(4) . . . . ?
C41 C42 C43 C48 178.3(2) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C43 C44 C45 C40 0.6(4) . . . . ?
C43 C44 C45 C46 -177.1(2) . . . . ?
C45 C40 C41 C42 1.7(3) . . . . ?
C45 C40 C41 C47 -175.9(2) . . . . ?
C45 C40 N4 C30 -84.9(3) . . . . ?
C47 C41 C42 C43 177.8(2) . . . . ?
C48 C43 C44 C45 -178.7(2) . . . . ?
C49 C50 O2 B1 26.9(2) . . . . ?
C50 C49 O1 B1 19.0(2) . . . . ?
C50 C49 O1 Mg1 172.72(18) . . . . ?
C51 C50 O2 B1 -93.3(2) . . . . ?
C52 C50 O2 B1 147.5(2) . . . . ?
C53 C49 C50 C51 -31.4(3) . . . . ?
C53 C49 C50 C52 95.7(3) . . . . ?
C53 C49 C50 O2 -145.5(2) . . . . ?
C53 C49 O1 B1 140.3(2) . . . . ?
C53 C49 O1 Mg1 -66.0(3) . . . . ?
C54 C49 C50 C51 -157.8(2) . . . . ?
C54 C49 C50 C52 -30.8(3) . . . . ?
C54 C49 C50 O2 88.0(2) . . . . ?
C54 C49 O1 B1 -100.2(2) . . . . ?
C54 C49 O1 Mg1 53.5(3) . . . . ?
B1 C30 N3 C31 174.51(19) . . . . ?
B1 C30 N3 Mg1 -3.1(2) . . . . ?
B1 C30 N4 C40 2.9(4) . . . . ?
N1 C2 C3 C4 -18.8(5) . . . . ?
N1 C18 C19 C20 -176.1(2) . . . . ?
N1 C18 C19 C27 4.3(4) . . . . ?
N1 C18 C23 C22 176.5(2) . . . . ?
N1 C18 C23 C24 -0.3(4) . . . . ?
N2 C6 C7 C8 178.4(2) . . . . ?
N2 C6 C7 C15 -1.2(3) . . . . ?
N2 C6 C11 C10 -177.2(2) . . . . ?
N2 C6 C11 C12 1.7(4) . . . . ?
N3 C30 B1 O1 -10.1(3) . . . . ?
N3 C30 B1 O2 173.3(2) . . . . ?
N3 C30 N4 C40 178.9(2) . . . . ?
N3 C31 C32 C33 -168.0(2) . . . . ?
N3 C31 C32 C38 12.1(3) . . . . ?
N3 C31 C36 C35 168.0(2) . . . . ?
N3 C31 C36 C37 -12.4(3) . . . . ?
N4 C30 B1 O1 166.3(2) . . . . ?
N4 C30 B1 O2 -10.2(4) . . . . ?
N4 C30 N3 C31 -2.0(3) . . . . ?
N4 C30 N3 Mg1 -179.64(17) . . . . ?
N4 C40 C41 C42 172.8(2) . . . . ?
N4 C40 C41 C47 -4.9(3) . . . . ?
N4 C40 C45 C44 -172.9(2) . . . . ?
N4 C40 C45 C46 4.7(4) . . . . ?
O1 C49 C50 C51 87.0(2) . . . . ?
O1 C49 C50 C52 -145.9(2) . . . . ?
O1 C49 C50 O2 -27.2(2) . . . . ?
O1 B1 O2 C50 -15.8(3) . . . . ?
O2 B1 O1 C49 -3.1(3) . . . . ?
O2 B1 O1 Mg1 -165.97(16) . . . . ?

_shelx_SHELXL_version_number     2014/7

####################################################################### 
# 
# 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_s17msh23-18BN
_database_code_depnum_ccdc_archive 'CCDC 1910891'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H68 B Mg N3 O2, C3 H7'
_chemical_formula_sum            'C57 H75 B Mg N3 O2'
_chemical_formula_weight         869.32
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9947(3)
_cell_length_b                   21.8853(5)
_cell_length_c                   19.2733(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.837(2)
_cell_angle_gamma                90
_cell_volume                     4999.33(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1410
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.475
_diffrn_reflns_theta_min         3.076
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                7309
_reflns_number_total             9893
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.033
_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)+(0.0510P)²+1.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          
;
In addition to one molecule of the magnesium complex, the asymmetric 
unit in this structure also contains 1/2 of a hexane molecule. The 
latter is located proximate to an inversion centre 
which serves to generate the remainder of same.
;
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.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), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.27926(5) 0.64483(3) 0.80575(3) 0.01709(14) Uani 1 1 d . . . . .
O1 O 0.23018(12) 0.73310(6) 0.83464(6) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.08868(13) 0.80358(7) 0.80464(7) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.22033(14) 0.57639(7) 0.86683(8) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.44800(13) 0.62753(7) 0.83832(8) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.10811(14) 0.71903(7) 0.72114(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.23917(19) 0.53655(11) 0.98825(11) 0.0288(5) Uani 1 1 d . . . . .
H1A H 0.1820 0.5603 1.0055 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.3001 0.5291 1.0257 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.2076 0.4983 0.9704 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.28289(17) 0.57116(9) 0.92996(10) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.39374(17) 0.59434(9) 0.94805(10) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.4181 0.5981 0.9961 0.026 Uiso 1 1 calc R . . . .
C4 C 0.47279(16) 0.61256(9) 0.90597(10) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.59468(18) 0.61334(11) 0.94184(11) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.6384 0.5859 0.9180 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.5983 0.6007 0.9898 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.6244 0.6540 0.9404 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.11930(17) 0.53861(9) 0.85364(10) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.12533(17) 0.48209(9) 0.81868(10) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.02972(19) 0.44478(10) 0.80846(11) 0.0287(5) Uani 1 1 d . . . . .
H8 H 0.0333 0.4071 0.7865 0.034 Uiso 1 1 calc R . . . .
C9 C -0.06979(19) 0.46241(11) 0.83016(12) 0.0317(5) Uani 1 1 d . . . . .
H9 H -0.1324 0.4368 0.8229 0.038 Uiso 1 1 calc R . . . .
C10 C -0.07595(18) 0.51812(11) 0.86263(11) 0.0293(5) Uani 1 1 d . . . . .
H10 H -0.1437 0.5304 0.8761 0.035 Uiso 1 1 calc R . . . .
C11 C 0.01810(17) 0.55660(10) 0.87571(10) 0.0228(4) Uani 1 1 d . . . . .
C12 C 0.23278(18) 0.46105(10) 0.79382(11) 0.0281(5) Uani 1 1 d . . . . .
H12 H 0.2695 0.4972 0.7777 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3146(2) 0.43273(11) 0.85420(13) 0.0366(6) Uani 1 1 d . . . . .
H13A H 0.3438 0.4642 0.8868 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.3757 0.4135 0.8358 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.2755 0.4029 0.8779 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.2115(2) 0.41623(11) 0.73204(12) 0.0357(5) Uani 1 1 d . . . . .
H14A H 0.1809 0.3789 0.7472 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.2814 0.4078 0.7154 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.1590 0.4339 0.6949 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.00585(18) 0.61601(10) 0.91447(11) 0.0266(5) Uani 1 1 d . . . . .
H15 H 0.0812 0.6339 0.9271 0.032 Uiso 1 1 calc R . . . .
C16 C -0.0443(2) 0.60657(12) 0.98228(12) 0.0375(6) Uani 1 1 d . . . . .
H16A H -0.1235 0.5980 0.9708 0.056 Uiso 1 1 calc GR . . . .
H16B H -0.0335 0.6429 1.0104 0.056 Uiso 1 1 calc GR . . . .
H16C H -0.0072 0.5729 1.0081 0.056 Uiso 1 1 calc GR . . . .
C17 C -0.0669(2) 0.66135(11) 0.86682(13) 0.0356(5) Uani 1 1 d . . . . .
H17A H -0.0321 0.6697 0.8262 0.053 Uiso 1 1 calc GR . . . .
H17B H -0.0738 0.6986 0.8920 0.053 Uiso 1 1 calc GR . . . .
H17C H -0.1404 0.6441 0.8524 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.54025(16) 0.63301(9) 0.79828(10) 0.0208(4) Uani 1 1 d . . . . .
C19 C 0.57085(17) 0.58183(10) 0.76124(10) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.65678(19) 0.58801(11) 0.72043(11) 0.0300(5) Uani 1 1 d . . . . .
H20 H 0.6773 0.5543 0.6958 0.036 Uiso 1 1 calc R . . . .
C21 C 0.71208(19) 0.64275(11) 0.71559(11) 0.0318(5) Uani 1 1 d . . . . .
H21 H 0.7682 0.6462 0.6875 0.038 Uiso 1 1 calc R . . . .
C22 C 0.68277(18) 0.69210(11) 0.75307(11) 0.0286(5) Uani 1 1 d . . . . .
H22 H 0.7208 0.7288 0.7505 0.034 Uiso 1 1 calc R . . . .
C23 C 0.59801(17) 0.68885(10) 0.79476(10) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.51623(18) 0.51970(10) 0.76516(11) 0.0268(5) Uani 1 1 d . . . . .
H24 H 0.4552 0.5238 0.7933 0.032 Uiso 1 1 calc R . . . .
C25 C 0.6009(2) 0.47288(12) 0.80094(15) 0.0479(7) Uani 1 1 d . . . . .
H25A H 0.6629 0.4694 0.7751 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.5646 0.4339 0.8022 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.6284 0.4860 0.8480 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.4653(2) 0.49677(12) 0.69228(13) 0.0426(6) Uani 1 1 d . . . . .
H26A H 0.4075 0.5245 0.6717 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.4332 0.4570 0.6963 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.5232 0.4944 0.6631 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.57270(18) 0.74553(10) 0.83490(11) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.5173 0.7345 0.8652 0.031 Uiso 1 1 calc R . . . .
C28 C 0.6786(2) 0.77039(12) 0.88180(12) 0.0389(6) Uani 1 1 d . . . . .
H28A H 0.7149 0.7379 0.9102 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.6572 0.8020 0.9116 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.7297 0.7867 0.8528 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.5215(2) 0.79621(10) 0.78492(11) 0.0313(5) Uani 1 1 d . . . . .
H29A H 0.5701 0.8041 0.7508 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.5134 0.8328 0.8113 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.4488 0.7835 0.7614 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.19649(16) 0.67770(9) 0.70059(9) 0.0191(4) Uani 1 1 d . . . . .
C31 C 0.27897(17) 0.71277(9) 0.66486(9) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.37934(18) 0.68606(11) 0.64957(10) 0.0283(5) Uani 1 1 d . . . . .
H32 H 0.3942 0.6453 0.6612 0.034 Uiso 1 1 calc R . . . .
C33 C 0.45703(19) 0.71882(13) 0.61752(11) 0.0367(6) Uani 1 1 d . . . . .
H33 H 0.5219 0.6996 0.6076 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4388(2) 0.77947(13) 0.60037(12) 0.0390(6) Uani 1 1 d . . . . .
H34 H 0.4903 0.8011 0.5785 0.047 Uiso 1 1 calc R . . . .
C35 C 0.3429(2) 0.80752(11) 0.61620(11) 0.0335(5) Uani 1 1 d . . . . .
H35 H 0.3305 0.8486 0.6056 0.040 Uiso 1 1 calc R . . . .
C36 C 0.26449(18) 0.77521(10) 0.64784(10) 0.0253(4) Uani 1 1 d . . . . .
H36 H 0.2007 0.7954 0.6581 0.030 Uiso 1 1 calc R . . . .
C37 C 0.14573(18) 0.62071(9) 0.66586(10) 0.0233(4) Uani 1 1 d . . . . .
C38 C 0.0502(2) 0.59503(10) 0.68786(11) 0.0312(5) Uani 1 1 d . . . . .
H38 H 0.0222 0.6122 0.7258 0.037 Uiso 1 1 calc R . . . .
C39 C -0.0038(2) 0.54466(12) 0.65451(13) 0.0470(7) Uani 1 1 d . . . . .
H39 H -0.0672 0.5285 0.6701 0.056 Uiso 1 1 calc R . . . .
C40 C 0.0367(3) 0.51822(12) 0.59783(13) 0.0556(9) Uani 1 1 d . . . . .
H40 H -0.0004 0.4850 0.5746 0.067 Uiso 1 1 calc R . . . .
C41 C 0.1317(3) 0.54153(11) 0.57646(12) 0.0452(7) Uani 1 1 d . . . . .
H41 H 0.1602 0.5233 0.5392 0.054 Uiso 1 1 calc R . . . .
C42 C 0.1860(2) 0.59182(10) 0.60954(11) 0.0326(5) Uani 1 1 d . . . . .
H42 H 0.2505 0.6068 0.5941 0.039 Uiso 1 1 calc R . . . .
C43 C 0.01157(16) 0.73497(9) 0.67113(10) 0.0192(4) Uani 1 1 d . . . . .
C44 C -0.08291(17) 0.76175(9) 0.69263(10) 0.0227(4) Uani 1 1 d . . . . .
H44 H -0.0826 0.7702 0.7399 0.027 Uiso 1 1 calc R . . . .
C45 C -0.17749(18) 0.77597(10) 0.64431(11) 0.0273(5) Uani 1 1 d . . . . .
H45 H -0.2388 0.7949 0.6595 0.033 Uiso 1 1 calc R . . . .
C46 C -0.18185(18) 0.76237(10) 0.57413(11) 0.0283(5) Uani 1 1 d . . . . .
H46 H -0.2460 0.7712 0.5421 0.034 Uiso 1 1 calc R . . . .
C47 C -0.08879(18) 0.73518(10) 0.55230(10) 0.0262(5) Uani 1 1 d . . . . .
H47 H -0.0907 0.7257 0.5051 0.031 Uiso 1 1 calc R . . . .
C48 C 0.00711(17) 0.72194(9) 0.59976(10) 0.0225(4) Uani 1 1 d . . . . .
H48 H 0.0691 0.7042 0.5840 0.027 Uiso 1 1 calc R . . . .
C49 C 0.23377(18) 0.77475(9) 0.89647(10) 0.0223(4) Uani 1 1 d . . . . .
C50 C 0.1632(2) 0.83031(10) 0.86336(11) 0.0298(5) Uani 1 1 d . . . . .
C51 C 0.35512(19) 0.78957(10) 0.92536(11) 0.0290(5) Uani 1 1 d . . . . .
H51A H 0.3937 0.7529 0.9424 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.3574 0.8183 0.9632 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.3913 0.8069 0.8889 0.044 Uiso 1 1 calc GR . . . .
C52 C 0.18118(19) 0.74148(10) 0.95197(11) 0.0285(5) Uani 1 1 d . . . . .
H52A H 0.1033 0.7332 0.9345 0.043 Uiso 1 1 calc GR . . . .
H52B H 0.1863 0.7664 0.9933 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.2204 0.7037 0.9633 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.0903(3) 0.85987(13) 0.91119(13) 0.0550(9) Uani 1 1 d . . . . .
H53A H 0.0479 0.8926 0.8867 0.083 Uiso 1 1 calc GR . . . .
H53B H 0.1373 0.8757 0.9521 0.083 Uiso 1 1 calc GR . . . .
H53C H 0.0394 0.8301 0.9252 0.083 Uiso 1 1 calc GR . . . .
C54 C 0.2338(3) 0.87795(12) 0.83202(14) 0.0513(8) Uani 1 1 d . . . . .
H54A H 0.2750 0.8586 0.7991 0.077 Uiso 1 1 calc GR . . . .
H54B H 0.2858 0.8965 0.8688 0.077 Uiso 1 1 calc GR . . . .
H54C H 0.1851 0.9087 0.8083 0.077 Uiso 1 1 calc GR . . . .
B1 B 0.13852(19) 0.75195(10) 0.78450(11) 0.0193(4) Uani 1 1 d . . . . .
C55 C 0.7107(3) 0.59144(16) 0.52258(19) 0.0699(10) Uani 1 1 d . . . . .
H55A H 0.7392 0.5823 0.4798 0.105 Uiso 1 1 calc GR . . . .
H55B H 0.7509 0.5677 0.5603 0.105 Uiso 1 1 calc GR . . . .
H55C H 0.7210 0.6341 0.5331 0.105 Uiso 1 1 calc GR . . . .
C56 C 0.5837(3) 0.57563(16) 0.51380(19) 0.0704(10) Uani 1 1 d . . . . .
H56A H 0.5533 0.5902 0.5546 0.084 Uiso 1 1 calc R . . . .
H56B H 0.5448 0.5969 0.4730 0.084 Uiso 1 1 calc R . . . .
C57 C 0.5611(3) 0.51005(15) 0.50556(15) 0.0561(8) Uani 1 1 d . . . . .
H57A H 0.5995 0.4895 0.5471 0.067 Uiso 1 1 calc R . . . .
H57B H 0.5950 0.4957 0.4660 0.067 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.1188(15) . ?
Mg1 N1 2.0940(18) . ?
Mg1 N2 2.0600(17) . ?
Mg1 C30 2.2343(18) . ?
Mg1 B1 2.881(2) . ?
O1 C49 1.496(2) . ?
O1 B1 1.409(2) . ?
O2 C50 1.453(2) . ?
O2 B1 1.362(3) . ?
N1 C2 1.333(2) . ?
N1 C6 1.457(2) . ?
N2 C4 1.333(2) . ?
N2 C18 1.448(3) . ?
N3 C30 1.493(2) . ?
N3 C43 1.431(2) . ?
N3 B1 1.417(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.514(3) . ?
C2 C3 1.416(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(3) . ?
C4 C5 1.518(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.416(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.514(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(3) . ?
C11 C15 1.518(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.533(3) . ?
C12 C14 1.534(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 1.534(3) . ?
C15 C17 1.531(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 1.407(3) . ?
C18 C23 1.411(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.516(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(3) . ?
C23 C27 1.517(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.530(3) . ?
C24 C26 1.528(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 1.541(3) . ?
C27 C29 1.534(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 1.500(3) . ?
C30 C37 1.500(3) . ?
C31 C32 1.410(3) . ?
C31 C36 1.410(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.399(3) . ?
C37 C42 1.405(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(3) . ?
C43 C48 1.398(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.386(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.561(3) . ?
C49 C51 1.511(3) . ?
C49 C52 1.510(3) . ?
C50 C53 1.510(3) . ?
C50 C54 1.525(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.546(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.465(4) . ?
C57 C57 1.513(6) 3_666 ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 C30 80.92(6) . . ?
O1 Mg1 B1 27.76(5) . . ?
N1 Mg1 O1 111.90(7) . . ?
N1 Mg1 C30 126.79(7) . . ?
N1 Mg1 B1 114.89(7) . . ?
N2 Mg1 O1 112.77(6) . . ?
N2 Mg1 N1 95.62(7) . . ?
N2 Mg1 C30 127.91(8) . . ?
N2 Mg1 B1 136.03(7) . . ?
C30 Mg1 B1 55.95(7) . . ?
C49 O1 Mg1 142.17(11) . . ?
B1 O1 Mg1 107.80(12) . . ?
B1 O1 C49 106.97(15) . . ?
B1 O2 C50 108.14(16) . . ?
C2 N1 Mg1 112.54(13) . . ?
C2 N1 C6 116.56(16) . . ?
C6 N1 Mg1 130.66(12) . . ?
C4 N2 Mg1 113.86(14) . . ?
C4 N2 C18 117.88(16) . . ?
C18 N2 Mg1 128.16(12) . . ?
C43 N3 C30 120.21(15) . . ?
B1 N3 C30 115.95(15) . . ?
B1 N3 C43 122.08(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.65(18) . . ?
N1 C2 C3 124.74(18) . . ?
C3 C2 C1 114.57(16) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 C2 130.90(17) . . ?
C4 C3 H3 114.6 . . ?
N2 C4 C3 124.66(17) . . ?
N2 C4 C5 119.82(19) . . ?
C3 C4 C5 115.51(17) . . ?
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 118.49(18) . . ?
C11 C6 N1 121.56(18) . . ?
C11 C6 C7 119.95(18) . . ?
C6 C7 C12 121.64(18) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 119.86(19) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 122.90(19) . . ?
C10 C11 C6 119.2(2) . . ?
C10 C11 C15 117.9(2) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C13 111.07(19) . . ?
C7 C12 C14 113.09(18) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 109.97(19) . . ?
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 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 112.59(18) . . ?
C11 C15 C17 110.45(17) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 109.66(19) . . ?
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 118.99(18) . . ?
C19 C18 C23 119.77(19) . . ?
C23 C18 N2 121.22(18) . . ?
C18 C19 C24 122.70(19) . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C24 118.5(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
C18 C23 C27 123.04(19) . . ?
C22 C23 C18 118.7(2) . . ?
C22 C23 C27 118.29(19) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 111.16(18) . . ?
C19 C24 C26 111.31(19) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.8(2) . . ?
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 108.1 . . ?
C23 C27 C28 112.11(19) . . ?
C23 C27 C29 111.30(17) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 109.13(18) . . ?
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 . . ?
N3 C30 Mg1 100.91(11) . . ?
N3 C30 C31 110.92(16) . . ?
N3 C30 C37 111.48(16) . . ?
C31 C30 Mg1 110.40(12) . . ?
C37 C30 Mg1 103.32(12) . . ?
C37 C30 C31 118.14(17) . . ?
C32 C31 C30 121.89(19) . . ?
C32 C31 C36 115.6(2) . . ?
C36 C31 C30 122.43(19) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(2) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C30 119.60(19) . . ?
C38 C37 C42 116.6(2) . . ?
C42 C37 C30 123.7(2) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(2) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 N3 120.86(17) . . ?
C44 C43 C48 117.92(17) . . ?
C48 C43 N3 121.17(18) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.85(19) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.67(18) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.98(19) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
O1 C49 C50 101.63(14) . . ?
O1 C49 C51 109.42(17) . . ?
O1 C49 C52 107.85(16) . . ?
C51 C49 C50 114.48(18) . . ?
C52 C49 C50 113.96(19) . . ?
C52 C49 C51 109.03(17) . . ?
O2 C50 C49 103.59(16) . . ?
O2 C50 C53 107.6(2) . . ?
O2 C50 C54 106.22(17) . . ?
C53 C50 C49 114.37(19) . . ?
C53 C50 C54 111.0(2) . . ?
C54 C50 C49 113.3(2) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 Mg1 44.44(9) . . ?
O1 B1 N3 120.84(18) . . ?
O2 B1 Mg1 155.17(14) . . ?
O2 B1 O1 112.19(17) . . ?
O2 B1 N3 126.96(18) . . ?
N3 B1 Mg1 77.07(11) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.2(3) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 C57 117.4(4) . 3_666 ?
C56 C57 H57A 108.0 . . ?
C56 C57 H57B 108.0 . . ?
C57 C57 H57A 108.0 3_666 . ?
C57 C57 H57B 108.0 3_666 . ?
H57A C57 H57B 107.2 . . ?

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 C49 C50 -175.41(16) . . . . ?
Mg1 O1 C49 C51 63.2(3) . . . . ?
Mg1 O1 C49 C52 -55.3(3) . . . . ?
Mg1 O1 B1 O2 169.70(14) . . . . ?
Mg1 O1 B1 N3 -11.2(2) . . . . ?
Mg1 N1 C2 C1 164.32(16) . . . . ?
Mg1 N1 C2 C3 -18.1(3) . . . . ?
Mg1 N1 C6 C7 90.0(2) . . . . ?
Mg1 N1 C6 C11 -91.0(2) . . . . ?
Mg1 N2 C4 C3 16.0(3) . . . . ?
Mg1 N2 C4 C5 -165.41(15) . . . . ?
Mg1 N2 C18 C19 -91.1(2) . . . . ?
Mg1 N2 C18 C23 87.7(2) . . . . ?
Mg1 C30 C31 C32 59.6(2) . . . . ?
Mg1 C30 C31 C36 -116.90(16) . . . . ?
Mg1 C30 C37 C38 72.99(19) . . . . ?
Mg1 C30 C37 C42 -109.53(18) . . . . ?
O1 C49 C50 O2 26.5(2) . . . . ?
O1 C49 C50 C53 143.3(2) . . . . ?
O1 C49 C50 C54 -88.2(2) . . . . ?
N1 C2 C3 C4 -18.1(4) . . . . ?
N1 C6 C7 C8 177.55(17) . . . . ?
N1 C6 C7 C12 -1.2(3) . . . . ?
N1 C6 C11 C10 -179.02(17) . . . . ?
N1 C6 C11 C15 0.1(3) . . . . ?
N2 C18 C19 C20 177.43(17) . . . . ?
N2 C18 C19 C24 -4.1(3) . . . . ?
N2 C18 C23 C22 -177.29(17) . . . . ?
N2 C18 C23 C27 3.3(3) . . . . ?
N3 C30 C31 C32 170.59(16) . . . . ?
N3 C30 C31 C36 -5.9(2) . . . . ?
N3 C30 C37 C38 -34.6(2) . . . . ?
N3 C30 C37 C42 142.88(18) . . . . ?
N3 C43 C44 C45 -178.56(19) . . . . ?
N3 C43 C48 C47 177.16(19) . . . . ?
C1 C2 C3 C4 159.7(2) . . . . ?
C2 N1 C6 C7 -96.1(2) . . . . ?
C2 N1 C6 C11 82.9(2) . . . . ?
C2 C3 C4 N2 19.8(4) . . . . ?
C2 C3 C4 C5 -158.9(2) . . . . ?
C4 N2 C18 C19 92.8(2) . . . . ?
C4 N2 C18 C23 -88.5(2) . . . . ?
C6 N1 C2 C1 -10.6(3) . . . . ?
C6 N1 C2 C3 166.98(19) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C6 C7 C12 C13 81.1(2) . . . . ?
C6 C7 C12 C14 -154.72(19) . . . . ?
C6 C11 C15 C16 -128.5(2) . . . . ?
C6 C11 C15 C17 108.6(2) . . . . ?
C7 C6 C11 C10 -0.1(3) . . . . ?
C7 C6 C11 C15 179.01(18) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 C13 -97.6(2) . . . . ?
C8 C7 C12 C14 26.6(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C9 C10 C11 C15 -177.46(19) . . . . ?
C10 C11 C15 C16 50.6(3) . . . . ?
C10 C11 C15 C17 -72.4(2) . . . . ?
C11 C6 C7 C8 -1.4(3) . . . . ?
C11 C6 C7 C12 179.82(18) . . . . ?
C12 C7 C8 C9 -179.8(2) . . . . ?
C18 N2 C4 C3 -167.33(19) . . . . ?
C18 N2 C4 C5 11.3(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C24 C25 -113.8(2) . . . . ?
C18 C19 C24 C26 123.5(2) . . . . ?
C18 C23 C27 C28 124.4(2) . . . . ?
C18 C23 C27 C29 -113.0(2) . . . . ?
C19 C18 C23 C22 1.4(3) . . . . ?
C19 C18 C23 C27 -178.02(17) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C19 C24 C25 64.7(3) . . . . ?
C20 C19 C24 C26 -58.0(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C21 C22 C23 C27 179.24(19) . . . . ?
C22 C23 C27 C28 -55.0(2) . . . . ?
C22 C23 C27 C29 67.5(2) . . . . ?
C23 C18 C19 C20 -1.3(3) . . . . ?
C23 C18 C19 C24 177.16(17) . . . . ?
C24 C19 C20 C21 -178.54(19) . . . . ?
C30 N3 C43 C44 165.56(18) . . . . ?
C30 N3 C43 C48 -11.8(3) . . . . ?
C30 N3 B1 Mg1 -26.83(14) . . . . ?
C30 N3 B1 O1 -18.8(3) . . . . ?
C30 N3 B1 O2 160.1(2) . . . . ?
C30 C31 C32 C33 -178.84(18) . . . . ?
C30 C31 C36 C35 178.48(17) . . . . ?
C30 C37 C38 C39 175.94(19) . . . . ?
C30 C37 C42 C41 -175.8(2) . . . . ?
C31 C30 C37 C38 -164.81(17) . . . . ?
C31 C30 C37 C42 12.7(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C36 C31 C32 C33 -2.1(3) . . . . ?
C37 C30 C31 C32 -58.9(2) . . . . ?
C37 C30 C31 C36 124.6(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C37 C42 C41 1.7(3) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C39 C40 C41 C42 -1.6(4) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C42 C37 C38 C39 -1.7(3) . . . . ?
C43 N3 C30 Mg1 -159.50(14) . . . . ?
C43 N3 C30 C31 83.5(2) . . . . ?
C43 N3 C30 C37 -50.4(2) . . . . ?
C43 N3 B1 Mg1 168.26(17) . . . . ?
C43 N3 B1 O1 176.31(18) . . . . ?
C43 N3 B1 O2 -4.8(3) . . . . ?
C43 C44 C45 C46 1.9(3) . . . . ?
C44 C43 C48 C47 -0.3(3) . . . . ?
C44 C45 C46 C47 -1.3(3) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C46 C47 C48 C43 0.9(3) . . . . ?
C48 C43 C44 C45 -1.1(3) . . . . ?
C49 O1 B1 Mg1 -164.86(17) . . . . ?
C49 O1 B1 O2 4.8(2) . . . . ?
C49 O1 B1 N3 -176.10(18) . . . . ?
C50 O2 B1 Mg1 30.8(4) . . . . ?
C50 O2 B1 O1 13.5(2) . . . . ?
C50 O2 B1 N3 -165.5(2) . . . . ?
C51 C49 C50 O2 144.31(18) . . . . ?
C51 C49 C50 C53 -98.9(3) . . . . ?
C51 C49 C50 C54 29.7(2) . . . . ?
C52 C49 C50 O2 -89.2(2) . . . . ?
C52 C49 C50 C53 27.6(3) . . . . ?
C52 C49 C50 C54 156.13(19) . . . . ?
B1 O1 C49 C50 -19.3(2) . . . . ?
B1 O1 C49 C51 -140.74(18) . . . . ?
B1 O1 C49 C52 100.80(18) . . . . ?
B1 O2 C50 C49 -25.0(2) . . . . ?
B1 O2 C50 C53 -146.5(2) . . . . ?
B1 O2 C50 C54 94.6(2) . . . . ?
B1 N3 C30 Mg1 35.29(19) . . . . ?
B1 N3 C30 C31 -81.7(2) . . . . ?
B1 N3 C30 C37 144.44(17) . . . . ?
B1 N3 C43 C44 -30.1(3) . . . . ?
B1 N3 C43 C48 152.5(2) . . . . ?
C55 C56 C57 C57 -178.2(3) . . . 3_666 ?

####################################################################### 
# 
# 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_s18msh87-17BN
_database_code_depnum_ccdc_archive 'CCDC 1910890'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 B Mg N3 O2'
_chemical_formula_sum            'C48 H64 B Mg N3 O2'
_chemical_formula_weight         750.14
_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'
B B 0.0090 0.0039 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0413(8)
_cell_length_b                   11.5237(7)
_cell_length_c                   17.5561(11)
_cell_angle_alpha                82.531(5)
_cell_angle_beta                 82.771(6)
_cell_angle_gamma                84.240(5)
_cell_volume                     2189.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    149.9(4)
_cell_measurement_theta_max      69.6250
_cell_measurement_theta_min      4.0450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14171
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.171
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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                4800
_reflns_number_total             8031
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.033
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1431
_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), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
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), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.72114(10) 0.20928(10) 0.24945(6) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.5419(2) 0.2662(2) 0.26601(14) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.3436(2) 0.2348(2) 0.25677(15) 0.0285(6) Uani 1 1 d . . . . .
N1 N 0.8256(2) 0.3313(2) 0.18537(16) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.8242(3) 0.1858(2) 0.34052(16) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.5097(3) 0.0794(2) 0.22225(16) 0.0229(6) Uani 1 1 d . . . . .
C1 C 1.0337(3) 0.3348(4) 0.1148(2) 0.0343(9) Uani 1 1 d . . . . .
H1A H 1.1130 0.3338 0.1322 0.051 Uiso 1 1 calc GR . . . .
H1B H 1.0073 0.4135 0.0948 0.051 Uiso 1 1 calc GR . . . .
H1C H 1.0386 0.2843 0.0750 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.9432(3) 0.2921(3) 0.1818(2) 0.0243(7) Uani 1 1 d . . . . .
C3 C 0.9923(3) 0.2087(3) 0.2382(2) 0.0275(8) Uani 1 1 d . . . . .
H3 H 1.0696 0.1736 0.2231 0.033 Uiso 1 1 calc R . . . .
C4 C 0.9421(3) 0.1701(3) 0.3140(2) 0.0239(7) Uani 1 1 d . . . . .
C5 C 1.0336(3) 0.1050(3) 0.3657(2) 0.0354(9) Uani 1 1 d . . . . .
H5A H 1.0366 0.0222 0.3624 0.053 Uiso 1 1 calc GR . . . .
H5B H 1.0088 0.1197 0.4182 0.053 Uiso 1 1 calc GR . . . .
H5C H 1.1133 0.1319 0.3492 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.7870(3) 0.1610(3) 0.4220(2) 0.0263(8) Uani 1 1 d . . . . .
C7 C 0.7715(3) 0.2542(3) 0.4680(2) 0.0300(8) Uani 1 1 d . . . . .
C8 C 0.7349(4) 0.2308(4) 0.5467(2) 0.0376(9) Uani 1 1 d . . . . .
H8 H 0.7276 0.2915 0.5775 0.045 Uiso 1 1 calc R . . . .
C9 C 0.7091(4) 0.1197(4) 0.5802(2) 0.0414(10) Uani 1 1 d . . . . .
H9 H 0.6842 0.1059 0.6329 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7208(4) 0.0290(4) 0.5346(2) 0.0399(10) Uani 1 1 d . . . . .
H10 H 0.7029 -0.0458 0.5571 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7591(4) 0.0474(3) 0.4553(2) 0.0309(8) Uani 1 1 d . . . . .
C12 C 0.7679(4) -0.0566(3) 0.4090(2) 0.0373(9) Uani 1 1 d . . . . .
H12 H 0.7998 -0.0308 0.3555 0.045 Uiso 1 1 calc R . . . .
C13 C 0.6401(4) -0.0983(4) 0.4089(2) 0.0519(13) Uani 1 1 d . . . . .
H13A H 0.6082 -0.1258 0.4608 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.6459 -0.1610 0.3772 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.5864 -0.0342 0.3886 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.8552(5) -0.1590(4) 0.4409(3) 0.0572(14) Uani 1 1 d . . . . .
H14A H 0.9336 -0.1314 0.4433 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.8645 -0.2198 0.4075 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.8218 -0.1898 0.4918 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.7983(4) 0.3782(3) 0.4338(2) 0.0323(8) Uani 1 1 d . . . . .
H15 H 0.7832 0.3872 0.3795 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7150(4) 0.4734(4) 0.4727(3) 0.0466(11) Uani 1 1 d . . . . .
H16A H 0.6311 0.4568 0.4750 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.7264 0.5486 0.4434 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.7354 0.4743 0.5242 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.9321(4) 0.3985(4) 0.4353(3) 0.0515(12) Uani 1 1 d . . . . .
H17A H 0.9510 0.3872 0.4878 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.9462 0.4772 0.4130 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.9835 0.3437 0.4061 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.7881(3) 0.4349(3) 0.1362(2) 0.0237(7) Uani 1 1 d . . . . .
C19 C 0.8031(3) 0.5465(3) 0.1577(2) 0.0270(8) Uani 1 1 d . . . . .
C20 C 0.7623(4) 0.6467(3) 0.1106(2) 0.0359(9) Uani 1 1 d . . . . .
H20 H 0.7719 0.7206 0.1238 0.043 Uiso 1 1 calc R . . . .
C21 C 0.7086(4) 0.6386(4) 0.0452(2) 0.0416(10) Uani 1 1 d . . . . .
H21 H 0.6825 0.7062 0.0146 0.050 Uiso 1 1 calc R . . . .
C22 C 0.6938(4) 0.5294(3) 0.0254(2) 0.0389(10) Uani 1 1 d . . . . .
H22 H 0.6572 0.5241 -0.0187 0.047 Uiso 1 1 calc R . . . .
C23 C 0.7329(3) 0.4262(3) 0.0704(2) 0.0295(8) Uani 1 1 d . . . . .
C24 C 0.7183(4) 0.3088(3) 0.0427(2) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.7314 0.2464 0.0852 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5923(4) 0.3022(4) 0.0186(3) 0.0483(11) Uani 1 1 d . . . . .
H25A H 0.5310 0.3169 0.0608 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.5865 0.2254 0.0045 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.5798 0.3600 -0.0249 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.8149(5) 0.2869(5) -0.0254(3) 0.0711(18) Uani 1 1 d . . . . .
H26A H 0.8047 0.3484 -0.0671 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.8055 0.2127 -0.0422 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.8951 0.2859 -0.0096 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.8613(4) 0.5624(3) 0.2288(2) 0.0359(9) Uani 1 1 d . . . . .
H27 H 0.8671 0.4865 0.2612 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7845(4) 0.6518(4) 0.2768(2) 0.0464(11) Uani 1 1 d . . . . .
H28A H 0.8177 0.6511 0.3249 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.7014 0.6313 0.2870 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.7865 0.7289 0.2486 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.9909(4) 0.6030(4) 0.2084(3) 0.0578(14) Uani 1 1 d . . . . .
H29A H 0.9873 0.6772 0.1764 0.087 Uiso 1 1 calc GR . . . .
H29B H 1.0419 0.5458 0.1809 0.087 Uiso 1 1 calc GR . . . .
H29C H 1.0247 0.6113 0.2550 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.4650(3) 0.3530(3) 0.3093(2) 0.0273(8) Uani 1 1 d . . . . .
C31 C 0.3437(3) 0.3561(3) 0.2730(2) 0.0289(8) Uani 1 1 d . . . . .
C32 C 0.2286(3) 0.3865(4) 0.3249(3) 0.0383(9) Uani 1 1 d . . . . .
H32A H 0.1584 0.3813 0.2987 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.2289 0.4651 0.3375 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.2251 0.3326 0.3715 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.3453(4) 0.4346(3) 0.1955(2) 0.0391(9) Uani 1 1 d . . . . .
H33A H 0.3371 0.5156 0.2046 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.2785 0.4193 0.1692 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.4214 0.4182 0.1643 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.5260(3) 0.4659(3) 0.2973(2) 0.0327(8) Uani 1 1 d . . . . .
H34A H 0.6004 0.4545 0.3214 0.049 Uiso 1 1 calc GR . . . .
H34B H 0.4720 0.5259 0.3201 0.049 Uiso 1 1 calc GR . . . .
H34C H 0.5445 0.4895 0.2430 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.4544(3) 0.2999(3) 0.3937(2) 0.0343(9) Uani 1 1 d . . . . .
H35A H 0.4174 0.2269 0.3990 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.4045 0.3532 0.4248 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.5345 0.2861 0.4106 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.4350(3) -0.0120(3) 0.21540(19) 0.0241(7) Uani 1 1 d . . . . .
C37 C 0.3111(3) 0.0127(3) 0.2050(2) 0.0282(8) Uani 1 1 d . . . . .
H37 H 0.2775 0.0902 0.2006 0.034 Uiso 1 1 calc R . . . .
C38 C 0.2375(4) -0.0774(4) 0.2013(2) 0.0355(9) Uani 1 1 d . . . . .
H38 H 0.1549 -0.0597 0.1956 0.043 Uiso 1 1 calc R . . . .
C39 C 0.2863(4) -0.1922(4) 0.2059(2) 0.0407(10) Uani 1 1 d . . . . .
H39 H 0.2371 -0.2523 0.2037 0.049 Uiso 1 1 calc R . . . .
C40 C 0.4093(4) -0.2173(4) 0.2137(3) 0.0412(10) Uani 1 1 d . . . . .
H40 H 0.4434 -0.2946 0.2153 0.049 Uiso 1 1 calc R . . . .
C41 C 0.4831(4) -0.1281(3) 0.2193(2) 0.0307(8) Uani 1 1 d . . . . .
H41 H 0.5654 -0.1467 0.2257 0.037 Uiso 1 1 calc R . . . .
C42 C 0.6456(3) 0.0557(3) 0.21705(19) 0.0231(7) Uani 1 1 d . . . . .
H42 H 0.6613 -0.0084 0.2580 0.028 Uiso 1 1 calc R . . . .
C43 C 0.7052(3) 0.0135(3) 0.1441(2) 0.0255(7) Uani 1 1 d . . . . .
C44 C 0.6456(4) 0.0121(4) 0.0780(2) 0.0350(9) Uani 1 1 d . . . . .
H44 H 0.5626 0.0366 0.0794 0.042 Uiso 1 1 calc R . . . .
C45 C 0.7088(5) -0.0253(4) 0.0108(3) 0.0472(11) Uani 1 1 d . . . . .
H45 H 0.6675 -0.0247 -0.0323 0.057 Uiso 1 1 calc R . . . .
C46 C 0.8309(5) -0.0630(4) 0.0068(3) 0.0537(13) Uani 1 1 d . . . . .
H46 H 0.8726 -0.0871 -0.0386 0.064 Uiso 1 1 calc R . . . .
C47 C 0.8913(4) -0.0646(4) 0.0718(3) 0.0488(12) Uani 1 1 d . . . . .
H47 H 0.9738 -0.0911 0.0702 0.059 Uiso 1 1 calc R . . . .
C48 C 0.8293(4) -0.0269(3) 0.1388(3) 0.0365(9) Uani 1 1 d . . . . .
H48 H 0.8714 -0.0286 0.1816 0.044 Uiso 1 1 calc R . . . .
B1 B 0.4632(3) 0.1877(3) 0.2462(2) 0.0226(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.018(3) . ?
Mg1 N1 2.039(3) . ?
Mg1 N2 2.051(3) . ?
Mg1 C42 2.197(3) . ?
O1 C30 1.471(4) . ?
O1 B1 1.418(4) . ?
O2 C31 1.463(4) . ?
O2 B1 1.376(5) . ?
N1 C2 1.328(4) . ?
N1 C18 1.437(5) . ?
N2 C4 1.328(4) . ?
N2 C6 1.437(5) . ?
N3 C36 1.428(4) . ?
N3 C42 1.491(4) . ?
N3 B1 1.397(5) . ?
C1 C2 1.509(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.410(5) . ?
C4 C5 1.520(5) . ?
C6 C7 1.411(5) . ?
C6 C11 1.409(5) . ?
C7 C8 1.389(5) . ?
C7 C15 1.519(5) . ?
C8 C9 1.379(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.523(5) . ?
C12 C13 1.535(5) . ?
C12 C14 1.540(6) . ?
C15 C16 1.532(5) . ?
C15 C17 1.523(5) . ?
C18 C19 1.417(5) . ?
C18 C23 1.391(5) . ?
C19 C20 1.401(5) . ?
C19 C27 1.513(5) . ?
C20 C21 1.374(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.401(5) . ?
C23 C24 1.525(5) . ?
C24 C25 1.517(6) . ?
C24 C26 1.527(6) . ?
C27 C28 1.537(6) . ?
C27 C29 1.536(6) . ?
C30 C31 1.550(5) . ?
C30 C34 1.503(5) . ?
C30 C35 1.524(5) . ?
C31 C32 1.507(5) . ?
C31 C33 1.532(6) . ?
C36 C37 1.398(5) . ?
C36 C41 1.385(5) . ?
C37 C38 1.394(5) . ?
C38 C39 1.373(6) . ?
C39 C40 1.380(6) . ?
C40 C41 1.394(5) . ?
C42 C43 1.482(5) . ?
C43 C44 1.406(5) . ?
C43 C48 1.397(5) . ?
C44 C45 1.389(6) . ?
C45 C46 1.370(7) . ?
C46 C47 1.389(7) . ?
C47 C48 1.382(6) . ?

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 113.03(12) . . ?
O1 Mg1 N2 119.93(12) . . ?
O1 Mg1 C42 82.00(11) . . ?
N1 Mg1 N2 94.59(12) . . ?
N1 Mg1 C42 131.04(13) . . ?
N2 Mg1 C42 118.58(13) . . ?
C30 O1 Mg1 137.4(2) . . ?
B1 O1 Mg1 113.5(2) . . ?
B1 O1 C30 107.4(3) . . ?
B1 O2 C31 108.3(3) . . ?
C2 N1 Mg1 110.0(2) . . ?
C2 N1 C18 119.7(3) . . ?
C18 N1 Mg1 129.3(2) . . ?
C4 N2 Mg1 109.4(2) . . ?
C4 N2 C6 119.4(3) . . ?
C6 N2 Mg1 129.8(2) . . ?
C36 N3 C42 120.2(3) . . ?
B1 N3 C36 123.6(3) . . ?
B1 N3 C42 115.4(3) . . ?
N1 C2 C1 121.1(3) . . ?
N1 C2 C3 123.6(3) . . ?
C3 C2 C1 115.4(3) . . ?
C2 C3 C4 129.9(3) . . ?
N2 C4 C3 124.6(3) . . ?
N2 C4 C5 120.5(3) . . ?
C3 C4 C5 114.9(3) . . ?
C7 C6 N2 118.7(3) . . ?
C11 C6 N2 121.2(3) . . ?
C11 C6 C7 119.9(3) . . ?
C6 C7 C15 121.5(3) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C15 119.6(4) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 C10 119.3(4) . . ?
C9 C10 C11 121.4(4) . . ?
C6 C11 C12 123.2(3) . . ?
C10 C11 C6 118.7(4) . . ?
C10 C11 C12 118.1(4) . . ?
C11 C12 C13 110.1(4) . . ?
C11 C12 C14 111.8(3) . . ?
C13 C12 C14 110.0(4) . . ?
C7 C15 C16 113.3(3) . . ?
C7 C15 C17 111.6(4) . . ?
C17 C15 C16 110.0(3) . . ?
C19 C18 N1 118.9(3) . . ?
C23 C18 N1 120.6(3) . . ?
C23 C18 C19 120.4(3) . . ?
C18 C19 C27 123.2(3) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C27 118.6(3) . . ?
C21 C20 C19 121.6(4) . . ?
C20 C21 C22 119.5(4) . . ?
C21 C22 C23 121.4(4) . . ?
C18 C23 C22 118.9(3) . . ?
C18 C23 C24 122.8(3) . . ?
C22 C23 C24 118.2(3) . . ?
C23 C24 C26 110.0(4) . . ?
C25 C24 C23 112.8(3) . . ?
C25 C24 C26 108.9(4) . . ?
C19 C27 C28 112.0(3) . . ?
C19 C27 C29 112.2(4) . . ?
C29 C27 C28 108.1(3) . . ?
O1 C30 C31 100.4(3) . . ?
O1 C30 C34 108.9(3) . . ?
O1 C30 C35 106.0(3) . . ?
C34 C30 C31 116.1(3) . . ?
C34 C30 C35 111.7(3) . . ?
C35 C30 C31 112.6(3) . . ?
O2 C31 C30 102.3(3) . . ?
O2 C31 C32 108.6(3) . . ?
O2 C31 C33 107.3(3) . . ?
C32 C31 C30 115.5(3) . . ?
C32 C31 C33 110.1(3) . . ?
C33 C31 C30 112.3(3) . . ?
C37 C36 N3 121.1(3) . . ?
C41 C36 N3 120.9(3) . . ?
C41 C36 C37 118.1(3) . . ?
C38 C37 C36 120.8(4) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 C40 119.3(3) . . ?
C39 C40 C41 120.8(4) . . ?
C36 C41 C40 120.6(4) . . ?
N3 C42 Mg1 108.1(2) . . ?
C43 C42 Mg1 115.1(2) . . ?
C43 C42 N3 115.4(3) . . ?
C44 C43 C42 124.4(3) . . ?
C48 C43 C42 119.0(3) . . ?
C48 C43 C44 116.6(4) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 121.2(4) . . ?
C45 C46 C47 118.9(4) . . ?
C48 C47 C46 120.3(4) . . ?
C47 C48 C43 122.0(4) . . ?
O2 B1 O1 109.7(3) . . ?
O2 B1 N3 129.3(3) . . ?
N3 B1 O1 121.0(3) . . ?

