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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_s17msh13
_database_code_depnum_ccdc_archive 'CCDC 1824654'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 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)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H108 B2 Mg2 N4 O4'
_chemical_formula_sum            'C70 H108 B2 Mg2 N4 O4'
_chemical_formula_weight         1139.84
_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                   22.6369(3)
_cell_length_b                   12.3776(2)
_cell_length_c                   25.1115(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.841(1)
_cell_angle_gamma                90
_cell_volume                     6801.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17579
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3160
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.989
_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    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.064
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.586
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at 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                10621
_reflns_number_total             13681
_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         0.256
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.014
_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)+(0.0502P)²+1.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          
;
H2a and H2b were located and refined without restraints.
;
_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), C53(H53), C56(H56), C65(H65), C68(H68)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C44(H44),
 C49(H49), C50(H50), C51(H51), C61(H61), C62(H62), C63(H63)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.67597(2) 0.26104(4) 0.16885(2) 0.02021(10) Uani 1 1 d . . . . .
Mg2 Mg 0.81364(2) 0.20960(4) 0.37417(2) 0.01973(10) Uani 1 1 d . . . . .
H2A H 0.7905(9) 0.1284(16) 0.2895(8) 0.032(5) Uiso 1 1 d . . . . .
H2B H 0.8001(9) 0.2733(15) 0.2944(7) 0.030(5) Uiso 1 1 d . . . . .
O1 O 0.76221(5) 0.23390(9) 0.15560(4) 0.0237(2) Uani 1 1 d . . . . .
O2 O 0.85985(5) 0.19120(10) 0.20168(4) 0.0295(2) Uani 1 1 d . . . . .
O3 O 0.70739(4) 0.21824(8) 0.24690(4) 0.0215(2) Uani 1 1 d . . . . .
O4 O 0.73285(5) 0.24213(9) 0.37070(4) 0.0242(2) Uani 1 1 d . . . . .
N1 N 0.61347(6) 0.18050(10) 0.10793(5) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.64068(6) 0.41111(10) 0.14294(5) 0.0225(2) Uani 1 1 d . . . . .
N3 N 0.88705(6) 0.30027(10) 0.41912(5) 0.0234(2) Uani 1 1 d . . . . .
N4 N 0.85002(6) 0.07053(10) 0.41746(5) 0.0210(2) Uani 1 1 d . . . . .
C1 C 0.58291(9) 0.16036(15) 0.00669(6) 0.0388(4) Uani 1 1 d . . . . .
H1A H 0.6180 0.1248 -0.0019 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5629 0.2077 -0.0239 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.5538 0.1056 0.0123 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.60461(7) 0.22703(13) 0.05877(6) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.61525(7) 0.33719(13) 0.05055(6) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.6163 0.3561 0.0141 0.032 Uiso 1 1 calc R . . . .
C4 C 0.62454(7) 0.42326(13) 0.08831(6) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.61573(8) 0.53591(13) 0.06346(7) 0.0324(3) Uani 1 1 d . . . . .
H5A H 0.5848 0.5745 0.0772 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.6022 0.5304 0.0232 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.6545 0.5754 0.0739 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.63663(7) 0.50599(12) 0.17567(6) 0.0249(3) Uani 1 1 d . . . . .
C7 C 0.68763(8) 0.57313(13) 0.19498(6) 0.0275(3) Uani 1 1 d . . . . .
C8 C 0.68146(9) 0.66401(14) 0.22597(7) 0.0332(4) Uani 1 1 d . . . . .
H8 H 0.7158 0.7097 0.2394 0.040 Uiso 1 1 calc R . . . .
C9 C 0.62684(9) 0.68898(15) 0.23748(7) 0.0381(4) Uani 1 1 d . . . . .
H9 H 0.6234 0.7517 0.2583 0.046 Uiso 1 1 calc R . . . .
C10 C 0.57701(9) 0.62214(15) 0.21862(7) 0.0361(4) Uani 1 1 d . . . . .
H10 H 0.5393 0.6398 0.2266 0.043 Uiso 1 1 calc R . . . .
C11 C 0.58078(8) 0.52912(14) 0.18811(6) 0.0295(3) Uani 1 1 d . . . . .
C12 C 0.52491(8) 0.45710(15) 0.17008(7) 0.0344(4) Uani 1 1 d . . . . .
H12 H 0.5393 0.3842 0.1616 0.041 Uiso 1 1 calc R . . . .
C13 C 0.48023(9) 0.4990(2) 0.11757(9) 0.0546(6) Uani 1 1 d . . . . .
H13A H 0.4681 0.5731 0.1236 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.4439 0.4526 0.1084 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.5001 0.4980 0.0872 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.49182(10) 0.44254(18) 0.21611(9) 0.0480(5) Uani 1 1 d . . . . .
H14A H 0.5211 0.4184 0.2499 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.4594 0.3884 0.2048 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.4738 0.5115 0.2230 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.74911(7) 0.55019(13) 0.18364(7) 0.0292(3) Uani 1 1 d . . . . .
H15 H 0.7427 0.4933 0.1544 0.035 Uiso 1 1 calc R . . . .
C16 C 0.77700(9) 0.64879(15) 0.16255(8) 0.0407(4) Uani 1 1 d . . . . .
H16A H 0.7468 0.6808 0.1314 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.8131 0.6266 0.1505 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.7889 0.7022 0.1922 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.79440(9) 0.50589(18) 0.23457(8) 0.0469(5) Uani 1 1 d . . . . .
H17A H 0.7988 0.5574 0.2650 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.8341 0.4950 0.2266 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.7794 0.4368 0.2449 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.58466(7) 0.07784(13) 0.11161(6) 0.0260(3) Uani 1 1 d . . . . .
C19 C 0.61952(8) -0.01746(13) 0.12104(6) 0.0290(3) Uani 1 1 d . . . . .
C20 C 0.59112(9) -0.11453(14) 0.12863(7) 0.0361(4) Uani 1 1 d . . . . .
H20 H 0.6146 -0.1790 0.1355 0.043 Uiso 1 1 calc R . . . .
C21 C 0.52956(9) -0.11808(15) 0.12624(7) 0.0387(4) Uani 1 1 d . . . . .
H21 H 0.5109 -0.1845 0.1317 0.046 Uiso 1 1 calc R . . . .
C22 C 0.49517(8) -0.02466(15) 0.11594(7) 0.0347(4) Uani 1 1 d . . . . .
H22 H 0.4527 -0.0279 0.1138 0.042 Uiso 1 1 calc R . . . .
C23 C 0.52149(7) 0.07470(14) 0.10851(6) 0.0292(3) Uani 1 1 d . . . . .
C24 C 0.48045(8) 0.17370(15) 0.09747(7) 0.0343(4) Uani 1 1 d . . . . .
H24 H 0.5069 0.2385 0.0978 0.041 Uiso 1 1 calc R . . . .
C25 C 0.44579(9) 0.18962(19) 0.14147(8) 0.0485(5) Uani 1 1 d . . . . .
H25A H 0.4178 0.1288 0.1406 0.073 Uiso 1 1 calc GR . . . .
H25B H 0.4224 0.2570 0.1344 0.073 Uiso 1 1 calc GR . . . .
H25C H 0.4749 0.1933 0.1778 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.43427(12) 0.1678(2) 0.04084(9) 0.0619(7) Uani 1 1 d . . . . .
H26A H 0.4069 0.1062 0.0400 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.4562 0.1589 0.0122 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.4103 0.2346 0.0342 0.093 Uiso 1 1 calc GR . . . .
C27 C 0.68689(8) -0.02012(13) 0.12205(7) 0.0303(3) Uani 1 1 d . . . . .
H27 H 0.6997 0.0554 0.1162 0.036 Uiso 1 1 calc R . . . .
C28 C 0.69764(9) -0.08988(17) 0.07498(7) 0.0413(4) Uani 1 1 d . . . . .
H28A H 0.6826 -0.1633 0.0781 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.7415 -0.0924 0.0772 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.6757 -0.0586 0.0396 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.72608(8) -0.05887(15) 0.17769(7) 0.0370(4) Uani 1 1 d . . . . .
H29A H 0.7256 -0.0044 0.2059 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.7682 -0.0700 0.1753 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.7096 -0.1271 0.1876 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.79874(7) 0.24548(14) 0.11395(6) 0.0260(3) Uani 1 1 d . . . . .
C31 C 0.85983(7) 0.18792(14) 0.14371(6) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.91690(8) 0.24502(18) 0.13720(7) 0.0405(4) Uani 1 1 d . . . . .
H32A H 0.9184 0.3182 0.1524 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.9160 0.2491 0.0980 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.9531 0.2047 0.1570 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.86251(10) 0.06946(16) 0.12840(8) 0.0422(4) Uani 1 1 d . . . . .
H33A H 0.8984 0.0356 0.1530 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.8654 0.0638 0.0902 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.8254 0.0327 0.1321 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.76473(8) 0.19403(16) 0.05991(6) 0.0362(4) Uani 1 1 d . . . . .
H34A H 0.7565 0.1180 0.0662 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.7897 0.1989 0.0334 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.7260 0.2320 0.0453 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.80572(9) 0.36498(15) 0.10480(7) 0.0366(4) Uani 1 1 d . . . . .
H35A H 0.7653 0.3975 0.0905 0.055 Uiso 1 1 calc GR . . . .
H35B H 0.8302 0.3755 0.0782 0.055 Uiso 1 1 calc GR . . . .
H35C H 0.8262 0.3994 0.1398 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.66582(6) 0.19272(13) 0.28191(6) 0.0228(3) Uani 1 1 d . . . . .
C37 C 0.67881(7) 0.27048(13) 0.33296(6) 0.0243(3) Uani 1 1 d . . . . .
C38 C 0.68087(8) 0.38797(14) 0.31362(7) 0.0334(4) Uani 1 1 d . . . . .
H38A H 0.6799 0.4371 0.3440 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.6455 0.4019 0.2825 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.7186 0.3997 0.3021 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.62645(7) 0.26298(16) 0.36210(6) 0.0337(4) Uani 1 1 d . . . . .
H39A H 0.6197 0.1872 0.3701 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.5890 0.2930 0.3381 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.6375 0.3040 0.3966 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.67278(7) 0.07418(13) 0.29857(6) 0.0277(3) Uani 1 1 d . . . . .
H40A H 0.6635 0.0289 0.2655 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.6445 0.0567 0.3210 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.7148 0.0606 0.3200 0.042 Uiso 1 1 calc GR . . . .
C41 C 0.60201(7) 0.20886(15) 0.24368(6) 0.0312(3) Uani 1 1 d . . . . .
H41A H 0.5975 0.2838 0.2307 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.5712 0.1930 0.2638 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.5964 0.1601 0.2120 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.97041(8) 0.34545(14) 0.50158(7) 0.0326(4) Uani 1 1 d . . . . .
H42A H 0.9888 0.3882 0.4771 0.049 Uiso 1 1 calc GR . . . .
H42B H 1.0023 0.3036 0.5270 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.9507 0.3939 0.5227 0.049 Uiso 1 1 calc GR . . . .
C43 C 0.92300(7) 0.26889(13) 0.46732(6) 0.0249(3) Uani 1 1 d . . . . .
C44 C 0.92237(7) 0.16494(13) 0.48978(6) 0.0259(3) Uani 1 1 d . . . . .
H44 H 0.9462 0.1567 0.5266 0.031 Uiso 1 1 calc R . . . .
C45 C 0.89161(7) 0.07171(13) 0.46563(6) 0.0235(3) Uani 1 1 d . . . . .
C46 C 0.91035(8) -0.03163(13) 0.49867(6) 0.0301(3) Uani 1 1 d . . . . .
H46A H 0.8935 -0.0313 0.5309 0.045 Uiso 1 1 calc GR . . . .
H46B H 0.9550 -0.0357 0.5108 0.045 Uiso 1 1 calc GR . . . .
H46C H 0.8946 -0.0943 0.4755 0.045 Uiso 1 1 calc GR . . . .
C47 C 0.82317(7) -0.03040(12) 0.39621(6) 0.0227(3) Uani 1 1 d . . . . .
C48 C 0.84093(7) -0.07735(12) 0.35141(6) 0.0251(3) Uani 1 1 d . . . . .
C49 C 0.81059(8) -0.17008(14) 0.32767(6) 0.0327(4) Uani 1 1 d . . . . .
H49 H 0.8212 -0.2019 0.2970 0.039 Uiso 1 1 calc R . . . .
C50 C 0.76515(9) -0.21712(15) 0.34791(7) 0.0376(4) Uani 1 1 d . . . . .
H50 H 0.7450 -0.2805 0.3311 0.045 Uiso 1 1 calc R . . . .
C51 C 0.74928(8) -0.17165(14) 0.39259(7) 0.0334(4) Uani 1 1 d . . . . .
H51 H 0.7183 -0.2045 0.4064 0.040 Uiso 1 1 calc R . . . .
C52 C 0.77787(7) -0.07866(12) 0.41765(6) 0.0254(3) Uani 1 1 d . . . . .
C53 C 0.75942(7) -0.03179(13) 0.46707(6) 0.0285(3) Uani 1 1 d . . . . .
H53 H 0.7916 0.0215 0.4850 0.034 Uiso 1 1 calc R . . . .
C54 C 0.75708(10) -0.11856(16) 0.50995(7) 0.0411(4) Uani 1 1 d . . . . .
H54A H 0.7235 -0.1688 0.4947 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.7504 -0.0842 0.5431 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.7958 -0.1582 0.5195 0.062 Uiso 1 1 calc GR . . . .
C55 C 0.69913(9) 0.02931(17) 0.44945(7) 0.0411(4) Uani 1 1 d . . . . .
H55A H 0.7033 0.0892 0.4251 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.6883 0.0579 0.4821 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.6669 -0.0198 0.4298 0.062 Uiso 1 1 calc GR . . . .
C56 C 0.89389(7) -0.02970(13) 0.33219(6) 0.0277(3) Uani 1 1 d . . . . .
H56 H 0.8908 0.0507 0.3343 0.033 Uiso 1 1 calc R . . . .
C57 C 0.95535(8) -0.06297(17) 0.37064(7) 0.0399(4) Uani 1 1 d . . . . .
H57A H 0.9574 -0.0382 0.4081 0.060 Uiso 1 1 calc GR . . . .
H57B H 0.9887 -0.0302 0.3579 0.060 Uiso 1 1 calc GR . . . .
H57C H 0.9593 -0.1418 0.3705 0.060 Uiso 1 1 calc GR . . . .
C58 C 0.89310(9) -0.05823(17) 0.27290(7) 0.0405(4) Uani 1 1 d . . . . .
H58A H 0.9012 -0.1356 0.2704 0.061 Uiso 1 1 calc GR . . . .
H58B H 0.9247 -0.0166 0.2616 0.061 Uiso 1 1 calc GR . . . .
H58C H 0.8529 -0.0409 0.2486 0.061 Uiso 1 1 calc GR . . . .
C59 C 0.89954(7) 0.40401(13) 0.39817(6) 0.0268(3) Uani 1 1 d . . . . .
C60 C 0.93323(8) 0.40574(14) 0.35818(6) 0.0310(3) Uani 1 1 d . . . . .
C61 C 0.94399(9) 0.50568(16) 0.33658(7) 0.0394(4) Uani 1 1 d . . . . .
H61 H 0.9671 0.5087 0.3099 0.047 Uiso 1 1 calc R . . . .
C62 C 0.92172(9) 0.59998(16) 0.35323(8) 0.0416(4) Uani 1 1 d . . . . .
H62 H 0.9291 0.6670 0.3376 0.050 Uiso 1 1 calc R . . . .
C63 C 0.88864(9) 0.59744(15) 0.39262(7) 0.0364(4) Uani 1 1 d . . . . .
H63 H 0.8734 0.6629 0.4037 0.044 Uiso 1 1 calc R . . . .
C64 C 0.87738(8) 0.49998(13) 0.41628(6) 0.0297(3) Uani 1 1 d . . . . .
C65 C 0.84202(8) 0.50082(14) 0.46044(7) 0.0318(3) Uani 1 1 d . . . . .
H65 H 0.8537 0.4343 0.4833 0.038 Uiso 1 1 calc R . . . .
C66 C 0.85785(10) 0.59817(17) 0.49911(8) 0.0475(5) Uani 1 1 d . . . . .
H66A H 0.9018 0.5985 0.5166 0.071 Uiso 1 1 calc GR . . . .
H66B H 0.8353 0.5934 0.5275 0.071 Uiso 1 1 calc GR . . . .
H66C H 0.8465 0.6649 0.4780 0.071 Uiso 1 1 calc GR . . . .
C67 C 0.77343(9) 0.49621(17) 0.43524(8) 0.0429(4) Uani 1 1 d . . . . .
H67A H 0.7610 0.5575 0.4102 0.064 Uiso 1 1 calc GR . . . .
H67B H 0.7521 0.4997 0.4646 0.064 Uiso 1 1 calc GR . . . .
H67C H 0.7630 0.4285 0.4148 0.064 Uiso 1 1 calc GR . . . .
C68 C 0.95827(8) 0.30235(16) 0.33956(7) 0.0365(4) Uani 1 1 d . . . . .
H68 H 0.9259 0.2458 0.3358 0.044 Uiso 1 1 calc R . . . .
C69 C 1.01524(10) 0.2607(2) 0.38133(9) 0.0548(6) Uani 1 1 d . . . . .
H69A H 1.0473 0.3160 0.3876 0.082 Uiso 1 1 calc GR . . . .
H69B H 1.0298 0.1949 0.3671 0.082 Uiso 1 1 calc GR . . . .
H69C H 1.0051 0.2444 0.4162 0.082 Uiso 1 1 calc GR . . . .
C70 C 0.97290(11) 0.3128(2) 0.28373(8) 0.0520(5) Uani 1 1 d . . . . .
H70A H 0.9370 0.3408 0.2566 0.078 Uiso 1 1 calc GR . . . .
H70B H 0.9838 0.2417 0.2719 0.078 Uiso 1 1 calc GR . . . .
H70C H 1.0073 0.3626 0.2869 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.80269(8) 0.20874(14) 0.20746(7) 0.0235(3) Uani 1 1 d . . . . .
B2 B 0.77686(7) 0.20503(14) 0.26585(6) 0.0221(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 2.0899(11) . ?
Mg1 O3 1.9784(10) . ?
Mg1 N1 2.0560(13) . ?
Mg1 N2 2.0604(13) . ?
Mg1 C2 2.8532(15) . ?
Mg1 B1 2.8570(18) . ?
Mg2 H2A 2.288(19) . ?
Mg2 H2B 2.101(18) . ?
Mg2 O4 1.8527(11) . ?
Mg2 N3 2.0819(13) . ?
Mg2 N4 2.0892(13) . ?
Mg2 B2 2.6337(16) . ?
O1 C30 1.4971(17) . ?
O1 B1 1.4216(18) . ?
O2 C31 1.4563(17) . ?
O2 B1 1.356(2) . ?
O3 C36 1.4771(17) . ?
O3 B2 1.5307(18) . ?
O4 C37 1.3871(17) . ?
N1 C2 1.330(2) . ?
N1 C18 1.442(2) . ?
N2 C4 1.3347(19) . ?
N2 C6 1.4498(19) . ?
N3 C43 1.3319(19) . ?
N3 C59 1.443(2) . ?
N4 C45 1.3289(18) . ?
N4 C47 1.4313(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(2) . ?
C2 C3 1.409(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
C4 C5 1.520(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(2) . ?
C6 C11 1.407(2) . ?
C7 C8 1.395(2) . ?
C7 C15 1.517(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 C12 1.519(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.532(2) . ?
C12 C14 1.540(3) . ?
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 1.530(2) . ?
C15 C17 1.522(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 1.405(2) . ?
C18 C23 1.413(2) . ?
C19 C20 1.399(2) . ?
C19 C27 1.519(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(2) . ?
C23 C24 1.520(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(3) . ?
C24 C26 1.536(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 1.533(2) . ?
C27 C29 1.528(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.565(2) . ?
C30 C34 1.518(2) . ?
C30 C35 1.511(2) . ?
C31 C32 1.518(2) . ?
C31 C33 1.521(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.569(2) . ?
C36 C40 1.523(2) . ?
C36 C41 1.5288(19) . ?
C37 C38 1.538(2) . ?
C37 C39 1.547(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.522(2) . ?
C43 C44 1.406(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(2) . ?
C45 C46 1.524(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.413(2) . ?
C47 C52 1.408(2) . ?
C48 C49 1.391(2) . ?
C48 C56 1.521(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(2) . ?
C52 C53 1.522(2) . ?
C53 H53 1.0000 . ?
C53 C54 1.531(2) . ?
C53 C55 1.523(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.533(2) . ?
C56 C58 1.526(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.408(2) . ?
C59 C64 1.409(2) . ?
C60 C61 1.397(2) . ?
C60 C68 1.521(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(2) . ?
C64 C65 1.525(2) . ?
C65 H65 1.0000 . ?
C65 C66 1.531(2) . ?
C65 C67 1.520(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.529(3) . ?
C68 C70 1.526(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
B1 B2 1.713(2) . ?
B2 H2A 1.120(19) . ?
B2 H2B 1.145(19) . ?

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 C2 98.17(4) . . ?
O1 Mg1 B1 28.35(4) . . ?
O3 Mg1 O1 90.07(4) . . ?
O3 Mg1 N1 127.70(5) . . ?
O3 Mg1 N2 124.49(5) . . ?
O3 Mg1 C2 153.00(5) . . ?
O3 Mg1 B1 61.85(5) . . ?
N1 Mg1 O1 107.24(5) . . ?
N1 Mg1 N2 93.72(5) . . ?
N1 Mg1 C2 25.40(5) . . ?
N1 Mg1 B1 125.61(5) . . ?
N2 Mg1 O1 113.39(5) . . ?
N2 Mg1 C2 75.50(5) . . ?
N2 Mg1 B1 125.86(5) . . ?
C2 Mg1 B1 124.43(5) . . ?
H2A Mg2 H2B 48.4(7) . . ?
O4 Mg2 H2A 93.7(5) . . ?
O4 Mg2 H2B 88.4(5) . . ?
O4 Mg2 N3 123.34(5) . . ?
O4 Mg2 N4 117.15(5) . . ?
O4 Mg2 B2 84.78(5) . . ?
N3 Mg2 H2A 134.5(5) . . ?
N3 Mg2 H2B 102.5(5) . . ?
N3 Mg2 N4 90.49(5) . . ?
N3 Mg2 B2 124.66(5) . . ?
N4 Mg2 H2A 95.0(5) . . ?
N4 Mg2 H2B 138.3(5) . . ?
N4 Mg2 B2 119.87(5) . . ?
B2 Mg2 H2A 25.1(5) . . ?
B2 Mg2 H2B 24.9(5) . . ?
C30 O1 Mg1 143.27(9) . . ?
B1 O1 Mg1 107.37(9) . . ?
B1 O1 C30 108.62(11) . . ?
B1 O2 C31 110.83(12) . . ?
C36 O3 Mg1 121.65(8) . . ?
C36 O3 B2 123.55(10) . . ?
B2 O3 Mg1 114.61(8) . . ?
C37 O4 Mg2 140.75(9) . . ?
C2 N1 Mg1 113.08(10) . . ?
C2 N1 C18 118.55(12) . . ?
C18 N1 Mg1 128.02(9) . . ?
C4 N2 Mg1 114.09(10) . . ?
C4 N2 C6 116.81(12) . . ?
C6 N2 Mg1 128.82(9) . . ?
C43 N3 Mg2 123.54(10) . . ?
C43 N3 C59 117.37(12) . . ?
C59 N3 Mg2 119.07(9) . . ?
C45 N4 Mg2 123.88(10) . . ?
C45 N4 C47 118.88(12) . . ?
C47 N4 Mg2 116.87(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Mg1 41.52(7) . . ?
N1 C2 C1 120.19(15) . . ?
N1 C2 C3 124.34(14) . . ?
C1 C2 Mg1 153.26(12) . . ?
C3 C2 Mg1 85.61(9) . . ?
C3 C2 C1 115.45(14) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 C2 129.52(14) . . ?
C4 C3 H3 115.2 . . ?
N2 C4 C3 124.20(14) . . ?
N2 C4 C5 119.88(14) . . ?
C3 C4 C5 115.92(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 120.62(14) . . ?
C7 C6 C11 120.60(15) . . ?
C11 C6 N2 118.78(14) . . ?
C6 C7 C15 122.49(14) . . ?
C8 C7 C6 118.60(16) . . ?
C8 C7 C15 118.91(15) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.51(17) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.51(16) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.48(17) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C12 122.78(15) . . ?
C10 C11 C6 118.27(16) . . ?
C10 C11 C12 118.95(16) . . ?
C11 C12 H12 107.5 . . ?
C11 C12 C13 111.95(16) . . ?
C11 C12 C14 111.88(15) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.17(16) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.6 . . ?
C7 C15 C16 113.29(14) . . ?
C7 C15 C17 111.27(14) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 109.25(15) . . ?
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 120.46(14) . . ?
C19 C18 C23 120.20(15) . . ?
C23 C18 N1 119.25(15) . . ?
C18 C19 C27 122.61(15) . . ?
C20 C19 C18 119.09(16) . . ?
C20 C19 C27 118.28(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.05(17) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.74(16) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.46(16) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C24 123.42(15) . . ?
C22 C23 C18 118.44(16) . . ?
C22 C23 C24 118.14(15) . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C25 112.11(16) . . ?
C23 C24 C26 111.71(16) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 108.85(17) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.7 . . ?
C19 C27 C28 110.88(14) . . ?
C19 C27 C29 111.55(14) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 111.01(15) . . ?
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 101.63(11) . . ?
O1 C30 C34 109.88(12) . . ?
O1 C30 C35 107.33(13) . . ?
C34 C30 C31 114.81(14) . . ?
C35 C30 C31 113.83(14) . . ?
C35 C30 C34 108.87(14) . . ?
O2 C31 C30 103.80(12) . . ?
O2 C31 C32 108.21(13) . . ?
O2 C31 C33 106.84(13) . . ?
C32 C31 C30 114.15(14) . . ?
C32 C31 C33 109.36(15) . . ?
C33 C31 C30 113.94(14) . . ?
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 . . ?
O3 C36 C37 109.90(11) . . ?
O3 C36 C40 109.43(12) . . ?
O3 C36 C41 103.99(11) . . ?
C40 C36 C37 112.46(12) . . ?
C40 C36 C41 108.25(13) . . ?
C41 C36 C37 112.46(13) . . ?
O4 C37 C36 110.54(12) . . ?
O4 C37 C38 111.24(13) . . ?
O4 C37 C39 108.06(12) . . ?
C38 C37 C36 109.67(12) . . ?
C38 C37 C39 107.16(13) . . ?
C39 C37 C36 110.10(13) . . ?
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 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
N3 C43 C42 120.68(14) . . ?
N3 C43 C44 124.38(13) . . ?
C44 C43 C42 114.91(13) . . ?
C43 C44 H44 115.3 . . ?
C45 C44 C43 129.36(13) . . ?
C45 C44 H44 115.3 . . ?
N4 C45 C44 124.05(14) . . ?
N4 C45 C46 121.31(14) . . ?
C44 C45 C46 114.63(13) . . ?
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 . . ?
C48 C47 N4 118.40(14) . . ?
C52 C47 N4 120.61(13) . . ?
C52 C47 C48 120.91(14) . . ?
C47 C48 C56 120.08(14) . . ?
C49 C48 C47 118.08(15) . . ?
C49 C48 C56 121.78(14) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.37(15) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.86(16) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.13(16) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 C53 121.94(14) . . ?
C51 C52 C47 118.61(15) . . ?
C51 C52 C53 119.45(15) . . ?
C52 C53 H53 107.4 . . ?
C52 C53 C54 111.85(14) . . ?
C52 C53 C55 111.40(13) . . ?
C54 C53 H53 107.4 . . ?
C55 C53 H53 107.4 . . ?
C55 C53 C54 111.27(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 H56 107.3 . . ?
C48 C56 C57 110.97(14) . . ?
C48 C56 C58 113.99(14) . . ?
C57 C56 H56 107.3 . . ?
C58 C56 H56 107.3 . . ?
C58 C56 C57 109.54(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N3 117.78(15) . . ?
C60 C59 C64 121.32(15) . . ?
C64 C59 N3 120.88(14) . . ?
C59 C60 C68 121.26(15) . . ?
C61 C60 C59 118.07(17) . . ?
C61 C60 C68 120.66(16) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.22(17) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.27(17) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 120.94(18) . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C65 122.48(15) . . ?
C63 C64 C59 118.16(16) . . ?
C63 C64 C65 119.37(16) . . ?
C64 C65 H65 107.5 . . ?
C64 C65 C66 112.67(15) . . ?
C66 C65 H65 107.5 . . ?
C67 C65 C64 111.57(14) . . ?
C67 C65 H65 107.5 . . ?
C67 C65 C66 109.97(16) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 H68 107.3 . . ?
C60 C68 C69 112.85(15) . . ?
C60 C68 C70 113.37(17) . . ?
C69 C68 H68 107.3 . . ?
C70 C68 H68 107.3 . . ?
C70 C68 C69 108.39(17) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O1 B1 Mg1 44.28(7) . . ?
O1 B1 B2 120.59(13) . . ?
O2 B1 Mg1 154.51(11) . . ?
O2 B1 O1 110.23(13) . . ?
O2 B1 B2 129.18(13) . . ?
B2 B1 Mg1 76.31(8) . . ?
Mg2 B2 H2A 59.9(10) . . ?
Mg2 B2 H2B 50.5(9) . . ?
H2A B2 H2B 105.8(13) . . ?
O3 B2 Mg2 110.27(9) . . ?
O3 B2 H2A 112.2(10) . . ?
O3 B2 H2B 112.7(10) . . ?
O3 B2 B1 106.26(11) . . ?
B1 B2 Mg2 142.83(10) . . ?
B1 B2 H2A 111.6(10) . . ?
B1 B2 H2B 108.3(10) . . ?

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 -174.38(12) . . . . ?
Mg1 O1 C30 C34 -52.4(2) . . . . ?
Mg1 O1 C30 C35 65.86(19) . . . . ?
Mg1 O1 B1 O2 -179.41(11) . . . . ?
Mg1 O1 B1 B2 0.09(17) . . . . ?
Mg1 O3 C36 C37 -120.89(10) . . . . ?
Mg1 O3 C36 C40 115.16(11) . . . . ?
Mg1 O3 C36 C41 -0.30(16) . . . . ?
Mg1 O3 B2 Mg2 162.10(6) . . . . ?
Mg1 O3 B2 B1 -10.90(14) . . . . ?
Mg1 N1 C2 C1 154.35(13) . . . . ?
Mg1 N1 C2 C3 -24.3(2) . . . . ?
Mg1 N1 C18 C19 -65.63(18) . . . . ?
Mg1 N1 C18 C23 111.08(14) . . . . ?
Mg1 N2 C4 C3 17.3(2) . . . . ?
Mg1 N2 C4 C5 -162.02(12) . . . . ?
Mg1 N2 C6 C7 80.31(17) . . . . ?
Mg1 N2 C6 C11 -99.19(15) . . . . ?
Mg1 C2 C3 C4 -29.97(18) . . . . ?
Mg1 B1 B2 Mg2 -162.06(17) . . . . ?
Mg1 B1 B2 O3 7.04(9) . . . . ?
Mg2 O4 C37 C36 48.8(2) . . . . ?
Mg2 O4 C37 C38 -73.29(19) . . . . ?
Mg2 O4 C37 C39 169.34(12) . . . . ?
Mg2 N3 C43 C42 -171.77(11) . . . . ?
Mg2 N3 C43 C44 10.4(2) . . . . ?
Mg2 N3 C59 C60 -82.42(16) . . . . ?
Mg2 N3 C59 C64 96.06(15) . . . . ?
Mg2 N4 C45 C44 -9.1(2) . . . . ?
Mg2 N4 C45 C46 172.05(11) . . . . ?
Mg2 N4 C47 C48 80.04(14) . . . . ?
Mg2 N4 C47 C52 -96.71(14) . . . . ?
O1 C30 C31 O2 -21.49(15) . . . . ?
O1 C30 C31 C32 -139.05(14) . . . . ?
O1 C30 C31 C33 94.32(15) . . . . ?
O1 B1 B2 Mg2 -162.12(13) . . . . ?
O1 B1 B2 O3 6.98(19) . . . . ?
O2 B1 B2 Mg2 17.3(3) . . . . ?
O2 B1 B2 O3 -173.63(16) . . . . ?
O3 C36 C37 O4 -73.95(15) . . . . ?
O3 C36 C37 C38 49.06(16) . . . . ?
O3 C36 C37 C39 166.73(12) . . . . ?
N1 C2 C3 C4 -14.1(3) . . . . ?
N1 C18 C19 C20 175.12(14) . . . . ?
N1 C18 C19 C27 -6.3(2) . . . . ?
N1 C18 C23 C22 -175.69(13) . . . . ?
N1 C18 C23 C24 4.4(2) . . . . ?
N2 C6 C7 C8 179.51(13) . . . . ?
N2 C6 C7 C15 -0.8(2) . . . . ?
N2 C6 C11 C10 -178.56(14) . . . . ?
N2 C6 C11 C12 1.8(2) . . . . ?
N3 Mg2 O4 C37 118.26(16) . . . . ?
N3 C43 C44 C45 8.5(3) . . . . ?
N3 C59 C60 C61 178.21(14) . . . . ?
N3 C59 C60 C68 -2.8(2) . . . . ?
N3 C59 C64 C63 -177.14(14) . . . . ?
N3 C59 C64 C65 3.0(2) . . . . ?
N4 Mg2 O4 C37 -131.32(15) . . . . ?
N4 C47 C48 C49 -174.12(13) . . . . ?
N4 C47 C48 C56 8.8(2) . . . . ?
N4 C47 C52 C51 174.42(14) . . . . ?
N4 C47 C52 C53 -5.4(2) . . . . ?
C1 C2 C3 C4 167.20(17) . . . . ?
C2 N1 C18 C19 107.07(17) . . . . ?
C2 N1 C18 C23 -76.22(19) . . . . ?
C2 C3 C4 N2 18.5(3) . . . . ?
C2 C3 C4 C5 -162.16(16) . . . . ?
C4 N2 C6 C7 -93.20(17) . . . . ?
C4 N2 C6 C11 87.29(17) . . . . ?
C6 N2 C4 C3 -168.20(15) . . . . ?
C6 N2 C4 C5 12.5(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C15 C16 131.76(16) . . . . ?
C6 C7 C15 C17 -104.70(18) . . . . ?
C6 C11 C12 C13 -97.96(19) . . . . ?
C6 C11 C12 C14 137.81(16) . . . . ?
C7 C6 C11 C10 1.9(2) . . . . ?
C7 C6 C11 C12 -177.71(14) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C7 C15 C16 -48.6(2) . . . . ?
C8 C7 C15 C17 75.0(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C6 -1.6(2) . . . . ?
C9 C10 C11 C12 178.11(16) . . . . ?
C10 C11 C12 C13 82.4(2) . . . . ?
C10 C11 C12 C14 -41.8(2) . . . . ?
C11 C6 C7 C8 -1.0(2) . . . . ?
C11 C6 C7 C15 178.69(14) . . . . ?
C15 C7 C8 C9 179.90(16) . . . . ?
C18 N1 C2 Mg1 -173.75(19) . . . . ?
C18 N1 C2 C1 -19.4(2) . . . . ?
C18 N1 C2 C3 161.96(15) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C18 C19 C27 C28 -115.93(17) . . . . ?
C18 C19 C27 C29 119.78(16) . . . . ?
C18 C23 C24 C25 -125.73(17) . . . . ?
C18 C23 C24 C26 111.79(19) . . . . ?
C19 C18 C23 C22 1.0(2) . . . . ?
C19 C18 C23 C24 -178.91(14) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C19 C27 C28 62.6(2) . . . . ?
C20 C19 C27 C29 -61.7(2) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 0.2(2) . . . . ?
C21 C22 C23 C24 -179.87(15) . . . . ?
C22 C23 C24 C25 54.3(2) . . . . ?
C22 C23 C24 C26 -68.2(2) . . . . ?
C23 C18 C19 C20 -1.6(2) . . . . ?
C23 C18 C19 C27 176.98(14) . . . . ?
C27 C19 C20 C21 -177.72(16) . . . . ?
C30 O1 B1 Mg1 172.53(13) . . . . ?
C30 O1 B1 O2 -6.88(18) . . . . ?
C30 O1 B1 B2 172.62(13) . . . . ?
C31 O2 B1 Mg1 -9.3(3) . . . . ?
C31 O2 B1 O1 -8.38(19) . . . . ?
C31 O2 B1 B2 172.18(15) . . . . ?
C34 C30 C31 O2 -140.02(14) . . . . ?
C34 C30 C31 C32 102.42(17) . . . . ?
C34 C30 C31 C33 -24.21(19) . . . . ?
C35 C30 C31 O2 93.56(15) . . . . ?
C35 C30 C31 C32 -24.00(19) . . . . ?
C35 C30 C31 C33 -150.63(14) . . . . ?
C36 O3 B2 Mg2 -22.82(16) . . . . ?
C36 O3 B2 B1 164.18(12) . . . . ?
C40 C36 C37 O4 48.22(17) . . . . ?
C40 C36 C37 C38 171.23(13) . . . . ?
C40 C36 C37 C39 -71.10(16) . . . . ?
C41 C36 C37 O4 170.73(12) . . . . ?
C41 C36 C37 C38 -66.26(16) . . . . ?
C41 C36 C37 C39 51.41(17) . . . . ?
C42 C43 C44 C45 -169.45(16) . . . . ?
C43 N3 C59 C60 98.92(16) . . . . ?
C43 N3 C59 C64 -82.59(18) . . . . ?
C43 C44 C45 N4 -9.2(3) . . . . ?
C43 C44 C45 C46 169.71(16) . . . . ?
C45 N4 C47 C48 -106.57(16) . . . . ?
C45 N4 C47 C52 76.68(18) . . . . ?
C47 N4 C45 C44 177.99(14) . . . . ?
C47 N4 C45 C46 -0.8(2) . . . . ?
C47 C48 C49 C50 -1.5(2) . . . . ?
C47 C48 C56 C57 77.64(18) . . . . ?
C47 C48 C56 C58 -158.13(14) . . . . ?
C47 C52 C53 C54 -132.24(16) . . . . ?
C47 C52 C53 C55 102.54(18) . . . . ?
C48 C47 C52 C51 -2.2(2) . . . . ?
C48 C47 C52 C53 177.93(14) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C48 C56 C57 -99.33(17) . . . . ?
C49 C48 C56 C58 24.9(2) . . . . ?
C49 C50 C51 C52 0.4(3) . . . . ?
C50 C51 C52 C47 0.7(2) . . . . ?
C50 C51 C52 C53 -179.45(16) . . . . ?
C51 C52 C53 C54 47.9(2) . . . . ?
C51 C52 C53 C55 -77.29(19) . . . . ?
C52 C47 C48 C49 2.6(2) . . . . ?
C52 C47 C48 C56 -174.46(13) . . . . ?
C56 C48 C49 C50 175.55(16) . . . . ?
C59 N3 C43 C42 6.8(2) . . . . ?
C59 N3 C43 C44 -170.99(15) . . . . ?
C59 C60 C61 C62 -0.8(3) . . . . ?
C59 C60 C68 C69 -76.8(2) . . . . ?
C59 C60 C68 C70 159.52(15) . . . . ?
C59 C64 C65 C66 142.32(17) . . . . ?
C59 C64 C65 C67 -93.41(19) . . . . ?
C60 C59 C64 C63 1.3(2) . . . . ?
C60 C59 C64 C65 -178.59(14) . . . . ?
C60 C61 C62 C63 0.9(3) . . . . ?
C61 C60 C68 C69 102.2(2) . . . . ?
C61 C60 C68 C70 -21.6(2) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C59 -1.3(2) . . . . ?
C62 C63 C64 C65 178.63(16) . . . . ?
C63 C64 C65 C66 -37.6(2) . . . . ?
C63 C64 C65 C67 86.70(19) . . . . ?
C64 C59 C60 C61 -0.3(2) . . . . ?
C64 C59 C60 C68 178.69(14) . . . . ?
C68 C60 C61 C62 -179.80(16) . . . . ?
B1 O1 C30 C31 17.59(16) . . . . ?
B1 O1 C30 C34 139.60(14) . . . . ?
B1 O1 C30 C35 -102.17(14) . . . . ?
B1 O2 C31 C30 19.16(17) . . . . ?
B1 O2 C31 C32 140.78(15) . . . . ?
B1 O2 C31 C33 -101.56(16) . . . . ?
B2 Mg2 O4 C37 -10.32(16) . . . . ?
B2 O3 C36 C37 64.36(17) . . . . ?
B2 O3 C36 C40 -59.58(16) . . . . ?
B2 O3 C36 C41 -175.05(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.413
_oxdiff_exptl_absorpt_empirical_full_min 0.589
####################################################################### 
# 
# 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 
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data_s17msh56
_database_code_depnum_ccdc_archive 'CCDC 1824657'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H77 B3 Mg N2 O6'
_chemical_formula_sum            'C47 H77 B3 Mg N2 O6'
_chemical_formula_weight         822.84
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   37.2496(5)
_cell_length_b                   37.2496(5)
_cell_length_c                   14.5258(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20155.0(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14008
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5320
_cell_measurement_theta_min      3.2730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.993
_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    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.591
_diffrn_reflns_theta_min         3.266
_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 0.994
_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                7598
_reflns_number_total             10099
_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         0.346
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+11.7348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          
;
C36 and C37 disordered in a 75:25 ratio. Chemically equivalent distances 
involving these fractional occupancy carbons atoms were restrained to 
being similar in the final leas0t-squares refinement.
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C41-C36 \\sim C41-C36A
 with sigma of 0.005
 C38-C37A \\sim C38-C37
 with sigma of 0.005
 C37A-C36A \\sim C37-C36
 with sigma of 0.005
3. Others
 Fixed Sof: H41A(0.75) H41B(0.75) H41C(0.75) H41D(0.25) H41E(0.25) H41F(0.25)
 C36(0.75) H36(0.75) C37(0.75) H37A(0.75) H37B(0.75) C36A(0.25) H36A(0.25)
 C37A(0.25) H37C(0.25) H37D(0.25)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C30(H30), C36(H36), C36A(H36A)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C37(H37A,H37B), C37A(H37C,H37D)
4.c Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C41(H41D,H41E,H41F)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
4.e 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), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C)
;
_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 0.14499(2) 0.63570(2) 0.08690(4) 0.02515(14) Uani 1 1 d . . . . .
O1 O 0.15728(4) 0.66642(3) -0.01609(8) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.22179(4) 0.65741(4) -0.03223(9) 0.0315(3) Uani 1 1 d . . . . .
O3 O 0.16167(4) 0.59030(3) 0.01903(8) 0.0302(3) Uani 1 1 d . . . . .
O4 O 0.19190(4) 0.57724(4) -0.12234(10) 0.0391(4) Uani 1 1 d . . . . .
O5 O 0.14912(4) 0.66938(4) -0.22680(9) 0.0392(3) Uani 1 1 d . . . . .
O6 O 0.20505(4) 0.64879(4) -0.25927(9) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.09230(4) 0.63664(5) 0.12669(11) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.16342(4) 0.63635(4) 0.22005(10) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.04547(6) 0.60509(6) 0.21474(16) 0.0412(5) Uani 1 1 d . . . . .
H1A H 0.0290 0.6231 0.1935 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.0412 0.6004 0.2788 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.0420 0.5834 0.1801 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.08358(5) 0.61817(5) 0.20189(13) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.10814(6) 0.60836(5) 0.27043(12) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.0994 0.5924 0.3143 0.038 Uiso 1 1 calc R . . . .
C4 C 0.14381(6) 0.61900(5) 0.28273(12) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.16018(7) 0.60907(6) 0.37496(13) 0.0404(5) Uani 1 1 d . . . . .
H5A H 0.1775 0.5902 0.3664 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.1416 0.6010 0.4158 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.1718 0.6297 0.4010 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.19711(6) 0.65119(6) 0.25064(13) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.19734(6) 0.68696(6) 0.28310(13) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.22961(7) 0.70096(7) 0.31593(16) 0.0482(6) Uani 1 1 d . . . . .
H8 H 0.2302 0.7244 0.3378 0.058 Uiso 1 1 calc R . . . .
C9 C 0.26058(7) 0.68083(7) 0.31670(18) 0.0532(6) Uani 1 1 d . . . . .
H9 H 0.2817 0.6905 0.3402 0.064 Uiso 1 1 calc R . . . .
C10 C 0.26025(7) 0.64638(7) 0.28256(17) 0.0476(6) Uani 1 1 d . . . . .
H10 H 0.2814 0.6331 0.2824 0.057 Uiso 1 1 calc R . . . .
C11 C 0.22883(6) 0.63092(6) 0.24820(14) 0.0364(5) Uani 1 1 d . . . . .
C12 C 0.23049(6) 0.59329(6) 0.20856(15) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.2058 0.5855 0.1961 0.047 Uiso 1 1 calc R . . . .
C13 C 0.24741(8) 0.56615(7) 0.27543(19) 0.0562(7) Uani 1 1 d . . . . .
H13A H 0.2721 0.5723 0.2858 0.084 Uiso 1 1 calc GR . . . .
H13B H 0.2460 0.5425 0.2494 0.084 Uiso 1 1 calc GR . . . .
H13C H 0.2347 0.5666 0.3328 0.084 Uiso 1 1 calc GR . . . .
C14 C 0.25084(6) 0.59330(7) 0.11727(16) 0.0458(5) Uani 1 1 d . . . . .
H14A H 0.2393 0.6094 0.0750 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.2509 0.5695 0.0919 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.2751 0.6010 0.1275 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.16335(6) 0.70960(6) 0.28344(14) 0.0380(5) Uani 1 1 d . . . . .
H15 H 0.1477 0.7003 0.2348 0.046 Uiso 1 1 calc R . . . .
C16 C 0.17025(8) 0.74926(6) 0.26233(17) 0.0511(6) Uani 1 1 d . . . . .
H16A H 0.1831 0.7600 0.3126 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.1478 0.7614 0.2540 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.1843 0.7513 0.2071 0.077 Uiso 1 1 calc GR . . . .
C17 C 0.14277(8) 0.70637(7) 0.37458(16) 0.0534(6) Uani 1 1 d . . . . .
H17A H 0.1355 0.6819 0.3836 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.1219 0.7215 0.3727 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.1580 0.7137 0.4244 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.06369(5) 0.65280(6) 0.07475(14) 0.0346(4) Uani 1 1 d . . . . .
C19 C 0.04678(6) 0.68371(7) 0.10992(16) 0.0431(5) Uani 1 1 d . . . . .
C20 C 0.01896(7) 0.69878(8) 0.0586(2) 0.0565(7) Uani 1 1 d . . . . .
H20 H 0.0072 0.7190 0.0813 0.068 Uiso 1 1 calc R . . . .
C21 C 0.00834(8) 0.68459(8) -0.0246(2) 0.0636(8) Uani 1 1 d . . . . .
H21 H -0.0104 0.6950 -0.0573 0.076 Uiso 1 1 calc R . . . .
C22 C 0.02563(7) 0.65498(8) -0.05910(18) 0.0542(6) Uani 1 1 d . . . . .
H22 H 0.0186 0.6457 -0.1158 0.065 Uiso 1 1 calc R . . . .
C23 C 0.05353(6) 0.63841(7) -0.01099(15) 0.0402(5) Uani 1 1 d . . . . .
C24 C 0.07122(6) 0.60560(7) -0.05173(14) 0.0400(5) Uani 1 1 d . . . . .
H24 H 0.0914 0.5992 -0.0117 0.048 Uiso 1 1 calc R . . . .
C25 C 0.08644(8) 0.61313(8) -0.14723(17) 0.0571(7) Uani 1 1 d . . . . .
H25A H 0.0671 0.6173 -0.1896 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.1002 0.5929 -0.1675 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.1016 0.6340 -0.1448 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.04593(7) 0.57336(8) -0.0549(2) 0.0571(7) Uani 1 1 d . . . . .
H26A H 0.0375 0.5681 0.0061 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.0585 0.5529 -0.0790 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.0258 0.5788 -0.0939 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.05805(7) 0.70129(7) 0.19998(18) 0.0514(6) Uani 1 1 d . . . . .
H27 H 0.0815 0.6913 0.2171 0.062 Uiso 1 1 calc R . . . .
C28 C 0.06251(9) 0.74207(8) 0.1910(2) 0.0668(8) Uani 1 1 d . . . . .
H28A H 0.0761 0.7474 0.1366 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.0749 0.7512 0.2441 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.0393 0.7531 0.1867 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.03246(10) 0.69405(9) 0.2790(2) 0.0753(9) Uani 1 1 d . . . . .
H29A H 0.0088 0.7021 0.2627 0.113 Uiso 1 1 calc GR . . . .
H29B H 0.0405 0.7067 0.3328 0.113 Uiso 1 1 calc GR . . . .
H29C H 0.0319 0.6688 0.2916 0.113 Uiso 1 1 calc GR . . . .
C30 C 0.16184(6) 0.70479(5) -0.02022(14) 0.0354(4) Uani 1 1 d . . . . .
H30 H 0.1624 0.7119 -0.0851 0.043 Uiso 1 1 calc R . . . .
C31 C 0.19763(6) 0.71425(6) 0.02224(15) 0.0406(5) Uani 1 1 d . . . . .
H31A H 0.1970 0.7083 0.0872 0.049 Uiso 1 1 calc R . . . .
H31B H 0.2013 0.7400 0.0171 0.049 Uiso 1 1 calc R . . . .
C32 C 0.22972(6) 0.69475(6) -0.02278(14) 0.0363(5) Uani 1 1 d . . . . .
C33 C 0.26134(7) 0.69640(7) 0.04383(17) 0.0510(6) Uani 1 1 d . . . . .
H33A H 0.2541 0.6871 0.1026 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.2690 0.7209 0.0506 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.2808 0.6822 0.0201 0.076 Uiso 1 1 calc GR . . . .
C34 C 0.24021(7) 0.71162(6) -0.11415(16) 0.0467(6) Uani 1 1 d . . . . .
H34A H 0.2588 0.6976 -0.1424 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.2488 0.7356 -0.1038 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.2197 0.7124 -0.1540 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.13020(7) 0.72286(6) 0.02484(15) 0.0430(5) Uani 1 1 d . . . . .
H35A H 0.1086 0.7161 -0.0066 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.1332 0.7484 0.0218 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.1287 0.7155 0.0881 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.18547(7) 0.53887(6) -0.11726(15) 0.0435(6) Uani 1 1 d D . . . .
C39 C 0.17068(8) 0.52803(7) -0.2102(2) 0.0597(7) Uani 1 1 d . . . . .
H39A H 0.1474 0.5387 -0.2187 0.090 Uiso 1 1 calc GR . . . .
H39B H 0.1686 0.5024 -0.2130 0.090 Uiso 1 1 calc GR . . . .
H39C H 0.1866 0.5362 -0.2578 0.090 Uiso 1 1 calc GR . . . .
C40 C 0.22144(8) 0.52156(7) -0.10138(19) 0.0593(7) Uani 1 1 d . . . . .
H40A H 0.2374 0.5277 -0.1508 0.089 Uiso 1 1 calc GR . . . .
H40B H 0.2186 0.4960 -0.0990 0.089 Uiso 1 1 calc GR . . . .
H40C H 0.2313 0.5299 -0.0442 0.089 Uiso 1 1 calc GR . . . .
C41 C 0.13336(6) 0.54415(6) 0.11292(14) 0.0388(5) Uani 1 1 d D . . . .
H41A H 0.1332 0.5190 0.1278 0.058 Uiso 0.75 1 calc R . P A 1
H41B H 0.1385 0.5578 0.1673 0.058 Uiso 0.75 1 calc R . P A 1
H41C H 0.1103 0.5510 0.0893 0.058 Uiso 0.75 1 calc R . P A 1
H41D H 0.1132 0.5588 0.1298 0.058 Uiso 0.25 1 calc R . P B 2
H41E H 0.1268 0.5193 0.1170 0.058 Uiso 0.25 1 calc R . P B 2
H41F H 0.1530 0.5489 0.1539 0.058 Uiso 0.25 1 calc R . P B 2
C42 C 0.15381(7) 0.67447(7) -0.32507(14) 0.0425(5) Uani 1 1 d . . . . .
C43 C 0.18611(6) 0.64960(6) -0.34682(13) 0.0385(5) Uani 1 1 d . . . . .
C44 C 0.17477(8) 0.61096(7) -0.36676(15) 0.0499(6) Uani 1 1 d . . . . .
H44A H 0.1955 0.5956 -0.3651 0.075 Uiso 1 1 calc GR . . . .
H44B H 0.1639 0.6097 -0.4266 0.075 Uiso 1 1 calc GR . . . .
H44C H 0.1578 0.6032 -0.3211 0.075 Uiso 1 1 calc GR . . . .
C45 C 0.21159(7) 0.66282(7) -0.42049(15) 0.0487(6) Uani 1 1 d . . . . .
H45A H 0.2222 0.6851 -0.4012 0.073 Uiso 1 1 calc GR . . . .
H45B H 0.1986 0.6665 -0.4768 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.2301 0.6453 -0.4301 0.073 Uiso 1 1 calc GR . . . .
C46 C 0.16303(9) 0.71408(7) -0.33897(17) 0.0615(8) Uani 1 1 d . . . . .
H46A H 0.1445 0.7287 -0.3123 0.092 Uiso 1 1 calc GR . . . .
H46B H 0.1648 0.7191 -0.4036 0.092 Uiso 1 1 calc GR . . . .
H46C H 0.1855 0.7193 -0.3097 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.11915(8) 0.66527(10) -0.37296(18) 0.0675(9) Uani 1 1 d . . . . .
H47A H 0.1123 0.6412 -0.3576 0.101 Uiso 1 1 calc GR . . . .
H47B H 0.1224 0.6672 -0.4384 0.101 Uiso 1 1 calc GR . . . .
H47C H 0.1007 0.6816 -0.3535 0.101 Uiso 1 1 calc GR . . . .
C36 C 0.16189(9) 0.55138(7) 0.04092(19) 0.0305(6) Uani 0.75 1 d D . P C 1
H36 H 0.1855 0.5446 0.0653 0.037 Uiso 0.75 1 calc R . P C 1
C37 C 0.15495(8) 0.53131(8) -0.04738(19) 0.0348(6) Uani 0.75 1 d D . P C 1
H37A H 0.1321 0.5388 -0.0732 0.042 Uiso 0.75 1 calc R . P C 1
H37B H 0.1537 0.5058 -0.0349 0.042 Uiso 0.75 1 calc R . P C 1
B1 B 0.18720(6) 0.64750(6) -0.07457(14) 0.0274(4) Uani 1 1 d . . . . .
B2 B 0.18056(6) 0.60190(6) -0.06010(14) 0.0271(4) Uani 1 1 d . . . . .
B3 B 0.18083(6) 0.65681(6) -0.18997(14) 0.0300(5) Uani 1 1 d . . . . .
C36A C 0.1446(2) 0.5528(2) 0.0151(4) 0.0298(18) Uani 0.25 1 d D . P C 2
H36A H 0.1245 0.5514 -0.0285 0.036 Uiso 0.25 1 calc R . P C 2
C37A C 0.1762(2) 0.53025(19) -0.0140(4) 0.0307(17) Uani 0.25 1 d D . P C 2
H37C H 0.1705 0.5050 -0.0074 0.037 Uiso 0.25 1 calc R . P C 2
H37D H 0.1968 0.5356 0.0248 0.037 Uiso 0.25 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9384(14) . ?
Mg1 O3 2.0538(14) . ?
Mg1 N1 2.0465(17) . ?
Mg1 N2 2.0524(16) . ?
O1 C30 1.441(2) . ?
O1 B1 1.568(2) . ?
O2 C32 1.429(2) . ?
O2 B1 1.475(3) . ?
O3 C36 1.484(3) . ?
O3 B2 1.415(2) . ?
O3 C36A 1.537(8) . ?
O4 C38 1.451(2) . ?
O4 B2 1.356(2) . ?
O5 C42 1.450(2) . ?
O5 B3 1.379(3) . ?
O6 C43 1.455(2) . ?
O6 B3 1.384(3) . ?
N1 C2 1.331(3) . ?
N1 C18 1.438(3) . ?
N2 C4 1.334(2) . ?
N2 C6 1.442(2) . ?
C1 C2 1.512(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.518(3) . ?
C6 C7 1.413(3) . ?
C6 C11 1.402(3) . ?
C7 C8 1.394(3) . ?
C7 C15 1.522(3) . ?
C8 C9 1.376(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.397(3) . ?
C11 C12 1.516(3) . ?
C12 C13 1.537(3) . ?
C12 C14 1.527(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.534(3) . ?
C18 C19 1.408(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.395(3) . ?
C19 C27 1.522(3) . ?
C20 C21 1.378(4) . ?
C21 C22 1.372(4) . ?
C22 C23 1.396(3) . ?
C23 C24 1.509(3) . ?
C24 C25 1.525(3) . ?
C24 C26 1.527(3) . ?
C27 C28 1.534(4) . ?
C27 C29 1.517(4) . ?
C30 C31 1.511(3) . ?
C30 C35 1.507(3) . ?
C31 C32 1.544(3) . ?
C32 C33 1.525(3) . ?
C32 C34 1.520(3) . ?
C38 C39 1.513(4) . ?
C38 C40 1.505(4) . ?
C38 C37 1.550(3) . ?
C38 C37A 1.572(5) . ?
C41 C36 1.515(3) . ?
C41 C36A 1.515(5) . ?
C42 C43 1.551(3) . ?
C42 C46 1.528(4) . ?
C42 C47 1.506(4) . ?
C43 C44 1.528(3) . ?
C43 C45 1.513(3) . ?
C36 C37 1.507(3) . ?
B1 B2 1.729(3) . ?
B1 B3 1.728(3) . ?
C36A C37A 1.509(5) . ?

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 O3 92.53(6) . . ?
O1 Mg1 N1 115.75(7) . . ?
O1 Mg1 N2 129.90(7) . . ?
N1 Mg1 O3 116.09(7) . . ?
N1 Mg1 N2 93.12(7) . . ?
N2 Mg1 O3 111.15(7) . . ?
C30 O1 Mg1 130.22(11) . . ?
C30 O1 B1 109.86(14) . . ?
B1 O1 Mg1 108.69(11) . . ?
C32 O2 B1 117.67(16) . . ?
C36 O3 Mg1 134.68(12) . . ?
B2 O3 Mg1 106.79(12) . . ?
B2 O3 C36 118.00(16) . . ?
B2 O3 C36A 117.0(2) . . ?
C36A O3 Mg1 129.9(2) . . ?
B2 O4 C38 125.56(16) . . ?
B3 O5 C42 108.85(16) . . ?
B3 O6 C43 108.37(16) . . ?
C2 N1 Mg1 117.19(13) . . ?
C2 N1 C18 117.79(17) . . ?
C18 N1 Mg1 124.74(13) . . ?
C4 N2 Mg1 117.03(13) . . ?
C4 N2 C6 116.87(15) . . ?
C6 N2 Mg1 125.88(12) . . ?
N1 C2 C1 119.79(18) . . ?
N1 C2 C3 123.98(18) . . ?
C3 C2 C1 116.18(18) . . ?
C4 C3 C2 129.61(18) . . ?
N2 C4 C3 124.77(17) . . ?
N2 C4 C5 120.03(18) . . ?
C3 C4 C5 115.19(17) . . ?
C7 C6 N2 118.01(19) . . ?
C11 C6 N2 121.28(18) . . ?
C11 C6 C7 120.71(19) . . ?
C6 C7 C15 121.23(19) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C15 120.6(2) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 121.4(2) . . ?
C6 C11 C12 122.79(19) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C12 118.9(2) . . ?
C11 C12 C13 112.63(19) . . ?
C11 C12 C14 110.47(19) . . ?
C14 C12 C13 110.2(2) . . ?
C7 C15 C16 113.2(2) . . ?
C7 C15 C17 112.03(19) . . ?
C16 C15 C17 109.41(19) . . ?
C19 C18 N1 118.91(19) . . ?
C23 C18 N1 120.27(19) . . ?
C23 C18 C19 120.8(2) . . ?
C18 C19 C27 122.7(2) . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 C27 119.4(2) . . ?
C21 C20 C19 121.9(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 121.5(2) . . ?
C18 C23 C24 122.54(19) . . ?
C22 C23 C18 118.3(2) . . ?
C22 C23 C24 119.1(2) . . ?
C23 C24 C25 111.7(2) . . ?
C23 C24 C26 112.3(2) . . ?
C25 C24 C26 110.3(2) . . ?
C19 C27 C28 112.5(2) . . ?
C29 C27 C19 113.6(2) . . ?
C29 C27 C28 108.0(2) . . ?
O1 C30 C31 108.56(17) . . ?
O1 C30 C35 109.45(17) . . ?
C35 C30 C31 114.13(18) . . ?
C30 C31 C32 113.63(17) . . ?
O2 C32 C31 109.78(17) . . ?
O2 C32 C33 105.05(18) . . ?
O2 C32 C34 111.84(17) . . ?
C33 C32 C31 108.08(18) . . ?
C34 C32 C31 111.99(19) . . ?
C34 C32 C33 109.8(2) . . ?
O4 C38 C39 106.13(19) . . ?
O4 C38 C40 106.4(2) . . ?
O4 C38 C37 109.48(18) . . ?
O4 C38 C37A 106.6(3) . . ?
C39 C38 C37 105.6(2) . . ?
C39 C38 C37A 135.8(4) . . ?
C40 C38 C39 110.3(2) . . ?
C40 C38 C37 118.4(2) . . ?
C40 C38 C37A 87.8(3) . . ?
O5 C42 C43 102.47(16) . . ?
O5 C42 C46 106.45(18) . . ?
O5 C42 C47 108.8(2) . . ?
C46 C42 C43 112.1(2) . . ?
C47 C42 C43 115.8(2) . . ?
C47 C42 C46 110.6(2) . . ?
O6 C43 C42 102.15(16) . . ?
O6 C43 C44 106.28(17) . . ?
O6 C43 C45 108.72(19) . . ?
C44 C43 C42 112.8(2) . . ?
C45 C43 C42 115.87(19) . . ?
C45 C43 C44 110.25(19) . . ?
O3 C36 C41 108.5(2) . . ?
O3 C36 C37 107.5(2) . . ?
C37 C36 C41 112.3(2) . . ?
C36 C37 C38 110.0(2) . . ?
O1 B1 B2 105.90(15) . . ?
O1 B1 B3 109.73(16) . . ?
O2 B1 O1 106.41(15) . . ?
O2 B1 B2 108.68(16) . . ?
O2 B1 B3 118.31(16) . . ?
B3 B1 B2 107.17(15) . . ?
O3 B2 B1 118.01(16) . . ?
O4 B2 O3 119.32(18) . . ?
O4 B2 B1 122.65(17) . . ?
O5 B3 O6 110.45(17) . . ?
O5 B3 B1 124.21(18) . . ?
O6 B3 B1 124.93(18) . . ?
C41 C36A O3 105.8(4) . . ?
C37A C36A O3 101.0(5) . . ?
C37A C36A C41 111.1(4) . . ?
C36A C37A C38 109.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_s17msh86
_database_code_depnum_ccdc_archive 'CCDC 1824658'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H73 B3 Mg N2 O6'
_chemical_formula_sum            'C45 H73 B3 Mg N2 O6'
_chemical_formula_weight         794.79
_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                   12.8409(4)
_cell_length_b                   35.1364(8)
_cell_length_c                   11.0846(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.051(3)
_cell_angle_gamma                90
_cell_volume                     4829.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.6400
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.976
_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    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.066
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.255
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_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                6774
_reflns_number_total             9514
_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         0.400
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.057
_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)+(0.0638P)²+1.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          
;
 ?
;
_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:
 C30(H30A,H30B), C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
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), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.76393(5) 0.11783(2) 0.76298(6) 0.02167(15) Uani 1 1 d . . . . .
O1 O 0.85928(12) 0.15679(4) 0.71069(13) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.94008(16) 0.21538(5) 0.79344(16) 0.0400(4) Uani 1 1 d . . . . .
O3 O 0.83991(13) 0.12463(4) 0.93472(13) 0.0277(3) Uani 1 1 d . . . . .
O4 O 0.81923(14) 0.18833(5) 1.01360(14) 0.0329(3) Uani 1 1 d . . . . .
O5 O 1.09576(14) 0.13464(5) 1.05836(17) 0.0431(4) Uani 1 1 d . . . . .
O6 O 1.07124(14) 0.19452(5) 1.12013(17) 0.0422(4) Uani 1 1 d . . . . .
N1 N 0.61142(14) 0.12950(5) 0.65868(16) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.77365(15) 0.06609(5) 0.68595(17) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.5060(2) 0.13702(9) 0.4395(2) 0.0460(6) Uani 1 1 d . . . . .
H1A H 0.5339 0.1594 0.4089 0.069 Uiso 1 1 calc GR . . . .
H1B H 0.4475 0.1440 0.4741 0.069 Uiso 1 1 calc GR . . . .
H1C H 0.4806 0.1194 0.3720 0.069 Uiso 1 1 calc GR . . . .
C2 C 0.59428(17) 0.11854(7) 0.5394(2) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.65340(19) 0.09038(7) 0.4974(2) 0.0321(5) Uani 1 1 d . . . . .
H3 H 0.6417 0.0891 0.4111 0.039 Uiso 1 1 calc R . . . .
C4 C 0.72768(18) 0.06363(6) 0.5646(2) 0.0305(5) Uani 1 1 d . . . . .
C5 C 0.7539(3) 0.03079(8) 0.4883(3) 0.0475(6) Uani 1 1 d . . . . .
H5A H 0.7005 0.0294 0.4098 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.7542 0.0074 0.5333 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.8236 0.0348 0.4738 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.83729(19) 0.03445(6) 0.7476(2) 0.0333(5) Uani 1 1 d . . . . .
C7 C 0.7889(2) 0.00754(7) 0.8095(3) 0.0424(6) Uani 1 1 d . . . . .
C8 C 0.8507(3) -0.02314(8) 0.8665(3) 0.0583(8) Uani 1 1 d . . . . .
H8 H 0.8195 -0.0413 0.9073 0.070 Uiso 1 1 calc R . . . .
C9 C 0.9560(3) -0.02747(9) 0.8644(4) 0.0704(11) Uani 1 1 d . . . . .
H9 H 0.9950 -0.0486 0.9014 0.084 Uiso 1 1 calc R . . . .
C10 C 1.0040(2) -0.00028(8) 0.8071(4) 0.0600(9) Uani 1 1 d . . . . .
H10 H 1.0761 -0.0031 0.8073 0.072 Uiso 1 1 calc R . . . .
C11 C 0.9468(2) 0.03132(7) 0.7490(3) 0.0427(6) Uani 1 1 d . . . . .
C12 C 1.0050(2) 0.06225(7) 0.6961(3) 0.0432(6) Uani 1 1 d . . . . .
H12 H 0.9518 0.0813 0.6548 0.052 Uiso 1 1 calc R . . . .
C13 C 1.0864(3) 0.08152(9) 0.8025(3) 0.0564(8) Uani 1 1 d . . . . .
H13A H 1.0497 0.0925 0.8593 0.085 Uiso 1 1 calc GR . . . .
H13B H 1.1232 0.1012 0.7696 0.085 Uiso 1 1 calc GR . . . .
H13C H 1.1378 0.0631 0.8459 0.085 Uiso 1 1 calc GR . . . .
C14 C 1.0621(3) 0.04710(12) 0.6007(4) 0.0790(12) Uani 1 1 d . . . . .
H14A H 1.1176 0.0295 0.6409 0.119 Uiso 1 1 calc GR . . . .
H14B H 1.0937 0.0679 0.5667 0.119 Uiso 1 1 calc GR . . . .
H14C H 1.0108 0.0343 0.5346 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.6728(2) 0.01118(8) 0.8134(3) 0.0488(7) Uani 1 1 d . . . . .
H15 H 0.6533 0.0381 0.8006 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6547(3) -0.00034(11) 0.9388(3) 0.0683(9) Uani 1 1 d . . . . .
H16A H 0.6647 -0.0273 0.9499 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.5826 0.0063 0.9408 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.7054 0.0127 1.0047 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.5984(3) -0.01075(14) 0.7088(4) 0.0797(12) Uani 1 1 d . . . . .
H17A H 0.6035 -0.0007 0.6299 0.120 Uiso 1 1 calc GR . . . .
H17B H 0.5256 -0.0083 0.7151 0.120 Uiso 1 1 calc GR . . . .
H17C H 0.6188 -0.0371 0.7147 0.120 Uiso 1 1 calc GR . . . .
C18 C 0.52794(17) 0.15061(6) 0.6948(2) 0.0281(4) Uani 1 1 d . . . . .
C19 C 0.44719(18) 0.13007(7) 0.7304(2) 0.0355(5) Uani 1 1 d . . . . .
C20 C 0.3690(2) 0.14999(8) 0.7708(3) 0.0452(6) Uani 1 1 d . . . . .
H20 H 0.3148 0.1366 0.7942 0.054 Uiso 1 1 calc R . . . .
C21 C 0.3702(2) 0.18927(9) 0.7769(3) 0.0482(7) Uani 1 1 d . . . . .
H21 H 0.3175 0.2022 0.8046 0.058 Uiso 1 1 calc R . . . .
C22 C 0.4495(2) 0.20921(7) 0.7417(3) 0.0398(5) Uani 1 1 d . . . . .
H22 H 0.4500 0.2356 0.7461 0.048 Uiso 1 1 calc R . . . .
C23 C 0.52942(18) 0.19061(7) 0.6997(2) 0.0299(5) Uani 1 1 d . . . . .
C24 C 0.6135(2) 0.21437(6) 0.6608(2) 0.0332(5) Uani 1 1 d . . . . .
H24 H 0.6639 0.1970 0.6358 0.040 Uiso 1 1 calc R . . . .
C25 C 0.6776(2) 0.23866(7) 0.7692(2) 0.0378(5) Uani 1 1 d . . . . .
H25A H 0.6312 0.2577 0.7895 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.7362 0.2508 0.7454 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.7056 0.2228 0.8407 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.5632(3) 0.24014(9) 0.5492(3) 0.0541(7) Uani 1 1 d . . . . .
H26A H 0.5227 0.2249 0.4811 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.6192 0.2534 0.5236 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.5160 0.2582 0.5729 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.4419(2) 0.08698(8) 0.7229(3) 0.0479(7) Uani 1 1 d . . . . .
H27 H 0.5143 0.0777 0.7250 0.057 Uiso 1 1 calc R . . . .
C28 C 0.3665(4) 0.07392(11) 0.6010(4) 0.0787(12) Uani 1 1 d . . . . .
H28A H 0.2949 0.0828 0.5959 0.118 Uiso 1 1 calc GR . . . .
H28B H 0.3664 0.0466 0.5974 0.118 Uiso 1 1 calc GR . . . .
H28C H 0.3905 0.0840 0.5323 0.118 Uiso 1 1 calc GR . . . .
C29 C 0.4081(3) 0.06866(10) 0.8321(3) 0.0614(8) Uani 1 1 d . . . . .
H29A H 0.4539 0.0778 0.9095 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.4147 0.0415 0.8280 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.3346 0.0752 0.8274 0.092 Uiso 1 1 calc GR . . . .
C30 C 0.86907(19) 0.16601(7) 0.58605(19) 0.0317(5) Uani 1 1 d . . . . .
H30A H 0.8015 0.1766 0.5371 0.038 Uiso 1 1 calc R . . . .
H30B H 0.8833 0.1429 0.5451 0.038 Uiso 1 1 calc R . . . .
C31 C 0.95919(19) 0.19435(7) 0.5906(2) 0.0311(5) Uani 1 1 d . . . . .
C32 C 0.9510(2) 0.20840(9) 0.4578(2) 0.0484(7) Uani 1 1 d . . . . .
H32A H 0.9641 0.1876 0.4076 0.073 Uiso 1 1 calc GR . . . .
H32B H 1.0036 0.2280 0.4602 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.8801 0.2184 0.4224 0.073 Uiso 1 1 calc GR . . . .
C33 C 1.0690(2) 0.17609(9) 0.6444(3) 0.0480(7) Uani 1 1 d . . . . .
H33A H 1.0767 0.1698 0.7306 0.072 Uiso 1 1 calc GR . . . .
H33B H 1.1247 0.1936 0.6381 0.072 Uiso 1 1 calc GR . . . .
H33C H 1.0747 0.1534 0.5985 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.9421(3) 0.22752(7) 0.6696(3) 0.0447(6) Uani 1 1 d . . . . .
H34A H 0.9998 0.2459 0.6757 0.054 Uiso 1 1 calc R . . . .
H34B H 0.8745 0.2400 0.6297 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8286(2) 0.10787(7) 1.0482(2) 0.0374(5) Uani 1 1 d . . . . .
H35A H 0.8995 0.1040 1.1045 0.045 Uiso 1 1 calc R . . . .
H35B H 0.7944 0.0832 1.0301 0.045 Uiso 1 1 calc R . . . .
C36 C 0.7616(2) 0.13284(8) 1.1117(2) 0.0428(6) Uani 1 1 d . . . . .
C37 C 0.6448(3) 0.13454(12) 1.0336(3) 0.0634(9) Uani 1 1 d . . . . .
H37A H 0.6419 0.1466 0.9550 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.6027 0.1489 1.0775 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.6164 0.1092 1.0192 0.095 Uiso 1 1 calc GR . . . .
C38 C 0.7680(3) 0.11574(11) 1.2407(3) 0.0679(10) Uani 1 1 d . . . . .
H38A H 0.7354 0.0910 1.2308 0.102 Uiso 1 1 calc GR . . . .
H38B H 0.7303 0.1319 1.2850 0.102 Uiso 1 1 calc GR . . . .
H38C H 0.8421 0.1136 1.2870 0.102 Uiso 1 1 calc GR . . . .
C39 C 0.8109(2) 0.17276(8) 1.1272(2) 0.0382(5) Uani 1 1 d . . . . .
H39A H 0.884(2) 0.1711(8) 1.190(3) 0.042(8) Uiso 1 1 d . . . . .
H39B H 0.764(3) 0.1896(9) 1.159(3) 0.054(9) Uiso 1 1 d . . . . .
C40 C 1.1866(2) 0.18838(8) 1.1561(3) 0.0432(6) Uani 1 1 d . . . . .
C41 C 1.1935(2) 0.14441(8) 1.1529(3) 0.0442(6) Uani 1 1 d . . . . .
C42 C 1.2898(2) 0.12924(10) 1.1123(3) 0.0625(9) Uani 1 1 d . . . . .
H42A H 1.2841 0.1367 1.0275 0.094 Uiso 1 1 calc GR . . . .
H42B H 1.2912 0.1020 1.1182 0.094 Uiso 1 1 calc GR . . . .
H42C H 1.3550 0.1395 1.1656 0.094 Uiso 1 1 calc GR . . . .
C43 C 1.1853(3) 0.12615(10) 1.2748(3) 0.0615(9) Uani 1 1 d . . . . .
H43A H 1.2498 0.1314 1.3392 0.092 Uiso 1 1 calc GR . . . .
H43B H 1.1767 0.0991 1.2636 0.092 Uiso 1 1 calc GR . . . .
H43C H 1.1242 0.1364 1.2985 0.092 Uiso 1 1 calc GR . . . .
C44 C 1.2314(3) 0.20790(11) 1.0574(3) 0.0653(9) Uani 1 1 d . . . . .
H44A H 1.3085 0.2055 1.0795 0.098 Uiso 1 1 calc GR . . . .
H44B H 1.2120 0.2344 1.0527 0.098 Uiso 1 1 calc GR . . . .
H44C H 1.2018 0.1961 0.9777 0.098 Uiso 1 1 calc GR . . . .
C45 C 1.2318(3) 0.20649(9) 1.2842(3) 0.0613(9) Uani 1 1 d . . . . .
H45A H 1.1959 0.1960 1.3425 0.092 Uiso 1 1 calc GR . . . .
H45B H 1.2202 0.2335 1.2782 0.092 Uiso 1 1 calc GR . . . .
H45C H 1.3077 0.2014 1.3123 0.092 Uiso 1 1 calc GR . . . .
B1 B 0.8974(2) 0.18186(7) 0.8134(2) 0.0271(5) Uani 1 1 d . . . . .
B2 B 0.8909(2) 0.16544(7) 0.9586(2) 0.0273(5) Uani 1 1 d . . . . .
B3 B 1.0222(2) 0.16383(7) 1.0510(2) 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 O1 2.0193(15) . ?
Mg1 O3 1.9153(15) . ?
Mg1 N1 2.0406(18) . ?
Mg1 N2 2.0262(19) . ?
O1 C30 1.456(2) . ?
O1 B1 1.422(3) . ?
O2 C34 1.444(3) . ?
O2 B1 1.341(3) . ?
O3 C35 1.430(3) . ?
O3 B2 1.570(3) . ?
O4 C39 1.403(3) . ?
O4 B2 1.468(3) . ?
O5 C41 1.452(3) . ?
O5 B3 1.382(3) . ?
O6 C40 1.447(3) . ?
O6 B3 1.377(3) . ?
N1 C2 1.339(3) . ?
N1 C18 1.443(3) . ?
N2 C4 1.324(3) . ?
N2 C6 1.442(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.406(3) . ?
C4 C5 1.519(3) . ?
C6 C7 1.404(4) . ?
C6 C11 1.407(4) . ?
C7 C8 1.389(4) . ?
C7 C15 1.508(4) . ?
C8 C9 1.367(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.393(4) . ?
C11 C12 1.520(4) . ?
C12 C13 1.517(4) . ?
C12 C14 1.530(4) . ?
C15 C16 1.522(4) . ?
C15 C17 1.509(5) . ?
C18 C19 1.401(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.390(4) . ?
C19 C27 1.517(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.374(4) . ?
C22 C23 1.395(3) . ?
C23 C24 1.514(3) . ?
C24 C25 1.528(3) . ?
C24 C26 1.534(3) . ?
C27 C28 1.515(5) . ?
C27 C29 1.530(4) . ?
C30 C31 1.518(3) . ?
C31 C32 1.530(3) . ?
C31 C33 1.522(3) . ?
C31 C34 1.507(3) . ?
C35 C36 1.523(4) . ?
C36 C37 1.526(4) . ?
C36 C38 1.533(4) . ?
C36 C39 1.530(4) . ?
C40 C41 1.548(4) . ?
C40 C44 1.525(4) . ?
C40 C45 1.526(4) . ?
C41 C42 1.518(4) . ?
C41 C43 1.525(4) . ?
B1 B2 1.733(3) . ?
B2 B3 1.732(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 105.39(7) . . ?
O1 Mg1 N2 112.28(7) . . ?
O3 Mg1 O1 90.59(7) . . ?
O3 Mg1 N1 134.77(8) . . ?
O3 Mg1 N2 117.36(8) . . ?
N2 Mg1 N1 95.54(8) . . ?
C30 O1 Mg1 129.15(13) . . ?
B1 O1 Mg1 107.37(13) . . ?
B1 O1 C30 121.69(17) . . ?
B1 O2 C34 121.67(19) . . ?
C35 O3 Mg1 132.94(14) . . ?
C35 O3 B2 111.14(16) . . ?
B2 O3 Mg1 111.36(12) . . ?
C39 O4 B2 111.18(18) . . ?
B3 O5 C41 108.45(19) . . ?
B3 O6 C40 108.9(2) . . ?
C2 N1 Mg1 112.90(15) . . ?
C2 N1 C18 118.56(18) . . ?
C18 N1 Mg1 128.24(14) . . ?
C4 N2 Mg1 115.25(15) . . ?
C4 N2 C6 118.67(18) . . ?
C6 N2 Mg1 125.52(14) . . ?
N1 C2 C1 120.0(2) . . ?
N1 C2 C3 124.6(2) . . ?
C3 C2 C1 115.4(2) . . ?
C2 C3 C4 130.4(2) . . ?
N2 C4 C3 123.8(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 115.5(2) . . ?
C7 C6 N2 118.9(2) . . ?
C7 C6 C11 120.7(2) . . ?
C11 C6 N2 120.5(2) . . ?
C6 C7 C15 121.5(2) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C15 120.3(3) . . ?
C9 C8 C7 121.9(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 C11 121.4(3) . . ?
C6 C11 C12 122.0(2) . . ?
C10 C11 C6 118.2(3) . . ?
C10 C11 C12 119.7(3) . . ?
C11 C12 C14 112.9(2) . . ?
C13 C12 C11 109.1(3) . . ?
C13 C12 C14 109.6(3) . . ?
C7 C15 C16 113.0(3) . . ?
C7 C15 C17 111.6(3) . . ?
C17 C15 C16 110.5(3) . . ?
C19 C18 N1 118.1(2) . . ?
C19 C18 C23 120.5(2) . . ?
C23 C18 N1 121.4(2) . . ?
C18 C19 C27 121.6(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C27 119.6(2) . . ?
C21 C20 C19 121.2(2) . . ?
C22 C21 C20 119.7(2) . . ?
C21 C22 C23 121.3(2) . . ?
C18 C23 C24 122.9(2) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C24 118.6(2) . . ?
C23 C24 C25 111.26(19) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 C26 109.4(2) . . ?
C19 C27 C29 113.2(3) . . ?
C28 C27 C19 111.1(3) . . ?
C28 C27 C29 109.4(3) . . ?
O1 C30 C31 111.54(17) . . ?
C30 C31 C32 108.5(2) . . ?
C30 C31 C33 110.9(2) . . ?
C33 C31 C32 109.8(2) . . ?
C34 C31 C30 107.6(2) . . ?
C34 C31 C32 109.0(2) . . ?
C34 C31 C33 111.0(2) . . ?
O2 C34 C31 111.40(19) . . ?
O3 C35 C36 111.6(2) . . ?
C35 C36 C37 110.5(2) . . ?
C35 C36 C38 107.8(3) . . ?
C35 C36 C39 108.3(2) . . ?
C37 C36 C38 110.5(3) . . ?
C37 C36 C39 110.1(3) . . ?
C39 C36 C38 109.5(2) . . ?
O4 C39 C36 112.48(19) . . ?
O6 C40 C41 101.7(2) . . ?
O6 C40 C44 106.5(2) . . ?
O6 C40 C45 108.0(2) . . ?
C44 C40 C41 113.4(3) . . ?
C44 C40 C45 110.9(3) . . ?
C45 C40 C41 115.3(2) . . ?
O5 C41 C40 102.06(19) . . ?
O5 C41 C42 108.8(2) . . ?
O5 C41 C43 107.1(2) . . ?
C42 C41 C40 114.4(3) . . ?
C42 C41 C43 111.3(3) . . ?
C43 C41 C40 112.4(3) . . ?
O1 B1 B2 116.62(18) . . ?
O2 B1 O1 118.8(2) . . ?
O2 B1 B2 124.47(19) . . ?
O3 B2 B1 105.42(16) . . ?
O3 B2 B3 111.67(18) . . ?
O4 B2 O3 106.97(18) . . ?
O4 B2 B1 112.95(18) . . ?
O4 B2 B3 113.04(18) . . ?
B3 B2 B1 106.59(18) . . ?
O5 B3 B2 127.2(2) . . ?
O6 B3 O5 110.0(2) . . ?
O6 B3 B2 122.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.685
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_s16msh60
_database_code_depnum_ccdc_archive 'CCDC 1824655'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H74 B2 Mg N2 O4'
_chemical_formula_sum            'C45 H74 B2 Mg N2 O4'
_chemical_formula_weight         752.99
_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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   15.16029(17)
_cell_length_b                   27.6648(3)
_cell_length_c                   21.7294(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9113.46(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21393
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3090
_cell_measurement_theta_min      3.1940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.993
loop_
_exptl_absorpt_correction_T_min
0.985

_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    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62560
_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         73.161
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      150.00(10)
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7638
_reflns_number_total             9102
_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         0.624
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+5.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
Isopropyl carbonsc24-C26 and all carbons in the boron based 
ligand were seen to exhibit disorder in a 55:45 ratio. ADP 
and comparable distance similarity restraints were employed, 
on merit, in the latter region in order to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C39 \\sim C41A-C39A \\sim C40-C39 \\sim C40A-C39A
 with sigma of 0.005
 C32A-C31 \\sim C32-C31A
 with sigma of 0.005
 C31A-C30A \\sim C31-C30
 with sigma of 0.005
 C33-C32A \\sim C33A-C32
 with sigma of 0.005
 C34A-C33 \\sim C34-C33A \\sim C35-C33 \\sim C35A-C33A
 with sigma of 0.005
 C33-C32 \\sim C33A-C32A \\sim C32A-C31A \\sim C32-C31
 with sigma of 0.005
 O2-C33 \\sim O2-C33A \\sim O1-C31A \\sim O1-C31
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C39A \\sim C37A \\sim C41A \\sim C36A \\sim C38A \\sim C40A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C24(0.55) H24(0.55) C25(0.55) H25A(0.55) H25B(0.55) H25C(0.55)
 C26(0.55) H26A(0.55) H26B(0.55) H26C(0.55) C30(0.55) H30A(0.55) H30B(0.55)
 H30C(0.55) C31(0.55) H31(0.55) C32(0.55) H32A(0.55) H32B(0.55) C33(0.55)
 C34(0.55) H34A(0.55) H34B(0.55) H34C(0.55) C35(0.55) H35A(0.55) H35B(0.55)
 H35C(0.55) C36(0.55) H36A(0.55) H36B(0.55) H36C(0.55) C37(0.55) H37(0.55)
 C38(0.55) H38A(0.55) H38B(0.55) C39(0.55) C40(0.55) H40A(0.55) H40B(0.55)
 H40C(0.55) C41(0.55) H41A(0.55) H41B(0.55) H41C(0.55) C39A(0.45) C31A(0.45)
 H31A(0.45) C24A(0.45) H24A(0.45) C35A(0.45) H35D(0.45) H35E(0.45) H35F(0.45)
 C26A(0.45) H26D(0.45) H26E(0.45) H26F(0.45) C33A(0.45) C37A(0.45) H37A(0.45)
 C41A(0.45) H41D(0.45) H41E(0.45) H41F(0.45) C25A(0.45) H25D(0.45) H25E(0.45)
 H25F(0.45) C30A(0.45) H30D(0.45) H30E(0.45) H30F(0.45) C32A(0.45) H32C(0.45)
 H32D(0.45) C34A(0.45) H34D(0.45) H34E(0.45) H34F(0.45) C36A(0.45) H36D(0.45)
 H36E(0.45) H36F(0.45) C38A(0.45) H38C(0.45) H38D(0.45) C40A(0.45) H40D(0.45)
 H40E(0.45) H40F(0.45)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24), C31(H31), C37(H37), C31A(H31A),
 C24A(H24A), C37A(H37A)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C32(H32A,H32B), C38(H38A,H38B), C44(H44A,
 H44B), C32A(H32C,H32D), C38A(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C35A(H35D,H35E,H35F), C26A(H26D,H26E,
 H26F), C41A(H41D,H41E,H41F), C25A(H25D,H25E,H25F), C30A(H30D,H30E,H30F),
 C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F), C40A(H40D,H40E,H40F)
;
_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 0.74223(4) 0.37561(2) 0.54377(3) 0.03113(16) Uani 1 1 d . . . . .
O1 O 0.75232(9) 0.30399(5) 0.52125(7) 0.0395(3) Uani 1 1 d D . . . .
O2 O 0.86501(11) 0.24452(6) 0.51014(8) 0.0547(4) Uani 1 1 d D . . . .
O3 O 0.86606(10) 0.37847(5) 0.56559(7) 0.0429(3) Uani 1 1 d . . . . .
O4 O 1.00000(11) 0.32655(7) 0.56257(8) 0.0568(4) Uani 1 1 d . . . . .
N1 N 0.64968(10) 0.39595(6) 0.60783(7) 0.0335(3) Uani 1 1 d . . . . .
N2 N 0.68402(11) 0.41301(5) 0.47303(7) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.49427(15) 0.41449(10) 0.63453(11) 0.0547(6) Uani 1 1 d . . . . .
H1A H 0.4817 0.4483 0.6389 0.082 Uiso 1 1 calc GR . . . .
H1B H 0.5112 0.4014 0.6737 0.082 Uiso 1 1 calc GR . . . .
H1C H 0.4426 0.3980 0.6199 0.082 Uiso 1 1 calc GR . . . .
C2 C 0.56873(13) 0.40777(7) 0.58897(9) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.54514(13) 0.41567(7) 0.52753(9) 0.0394(4) Uani 1 1 d . . . . .
H3 H 0.4847 0.4164 0.5201 0.047 Uiso 1 1 calc R . . . .
C4 C 0.59792(13) 0.42268(7) 0.47562(9) 0.0368(4) Uani 1 1 d . . . . .
C5 C 0.55030(16) 0.44290(9) 0.42003(10) 0.0511(6) Uani 1 1 d . . . . .
H5A H 0.5237 0.4169 0.3973 0.077 Uiso 1 1 calc GR . . . .
H5B H 0.5916 0.4596 0.3942 0.077 Uiso 1 1 calc GR . . . .
H5C H 0.5053 0.4650 0.4333 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.73470(13) 0.42912(7) 0.42105(9) 0.0356(4) Uani 1 1 d . . . . .
C7 C 0.73840(15) 0.40258(8) 0.36606(9) 0.0423(5) Uani 1 1 d . . . . .
C8 C 0.79368(17) 0.41886(8) 0.31912(10) 0.0497(5) Uani 1 1 d . . . . .
H8 H 0.7962 0.4017 0.2823 0.060 Uiso 1 1 calc R . . . .
C9 C 0.84446(17) 0.45954(9) 0.32590(11) 0.0542(6) Uani 1 1 d . . . . .
H9 H 0.8815 0.4695 0.2942 0.065 Uiso 1 1 calc R . . . .
C10 C 0.84044(16) 0.48582(9) 0.38007(11) 0.0486(5) Uani 1 1 d . . . . .
H10 H 0.8748 0.5135 0.3843 0.058 Uiso 1 1 calc R . . . .
C11 C 0.78585(14) 0.47147(7) 0.42820(9) 0.0395(4) Uani 1 1 d . . . . .
C12 C 0.78002(15) 0.50136(8) 0.48677(10) 0.0444(5) Uani 1 1 d . . . . .
H12 H 0.7741 0.4788 0.5212 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6970(2) 0.53338(9) 0.48626(13) 0.0606(7) Uani 1 1 d . . . . .
H13A H 0.6991 0.5548 0.4516 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.6945 0.5519 0.5235 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.6454 0.5133 0.4834 0.091 Uiso 1 1 calc GR . . . .
C14 C 0.8607(2) 0.53212(12) 0.49903(14) 0.0712(8) Uani 1 1 d . . . . .
H14A H 0.9125 0.5121 0.4982 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.8554 0.5471 0.5387 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.8654 0.5566 0.4680 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.68788(18) 0.35600(8) 0.35594(10) 0.0493(5) Uani 1 1 d . . . . .
H15 H 0.6518 0.3500 0.3925 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6259(2) 0.35883(11) 0.29994(12) 0.0685(8) Uani 1 1 d . . . . .
H16A H 0.5886 0.3867 0.3037 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.5902 0.3302 0.2982 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.6603 0.3614 0.2630 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.7514(2) 0.31360(9) 0.34829(12) 0.0653(7) Uani 1 1 d . . . . .
H17A H 0.7852 0.3179 0.3113 0.098 Uiso 1 1 calc GR . . . .
H17B H 0.7185 0.2840 0.3457 0.098 Uiso 1 1 calc GR . . . .
H17C H 0.7905 0.3123 0.3830 0.098 Uiso 1 1 calc GR . . . .
C18 C 0.66941(13) 0.39974(8) 0.67251(9) 0.0386(4) Uani 1 1 d . . . . .
C19 C 0.68549(16) 0.35753(9) 0.70665(10) 0.0480(5) Uani 1 1 d . . . . .
C20 C 0.71040(19) 0.36255(11) 0.76808(10) 0.0597(7) Uani 1 1 d . . . . .
H20 H 0.7211 0.3349 0.7913 0.072 Uiso 1 1 calc R . . . .
C21 C 0.71953(17) 0.40665(11) 0.79507(10) 0.0582(6) Uani 1 1 d . . . . .
H21 H 0.7369 0.4089 0.8360 0.070 Uiso 1 1 calc R . . . .
C22 C 0.70304(16) 0.44773(10) 0.76166(10) 0.0517(6) Uani 1 1 d . . . . .
H22 H 0.7088 0.4778 0.7804 0.062 Uiso 1 1 calc R . . . .
C23 C 0.67775(15) 0.44524(9) 0.69998(10) 0.0471(5) Uani 1 1 d . . . . .
C27 C 0.6717(2) 0.30793(9) 0.67827(11) 0.0622(7) Uani 1 1 d . . . . .
H27 H 0.6937 0.3096 0.6359 0.075 Uiso 1 1 calc R . . . .
C28 C 0.5736(3) 0.29551(13) 0.67463(18) 0.0979(13) Uani 1 1 d . . . . .
H28A H 0.5500 0.2925 0.7155 0.147 Uiso 1 1 calc GR . . . .
H28B H 0.5662 0.2655 0.6531 0.147 Uiso 1 1 calc GR . . . .
H28C H 0.5429 0.3207 0.6531 0.147 Uiso 1 1 calc GR . . . .
C29 C 0.7220(4) 0.26748(13) 0.71020(16) 0.1121(16) Uani 1 1 d . . . . .
H29A H 0.7836 0.2754 0.7117 0.168 Uiso 1 1 calc GR . . . .
H29B H 0.7141 0.2379 0.6878 0.168 Uiso 1 1 calc GR . . . .
H29C H 0.7000 0.2636 0.7513 0.168 Uiso 1 1 calc GR . . . .
C42 C 0.94588(16) 0.36156(10) 0.46280(11) 0.0534(6) Uani 1 1 d . . . . .
H42A H 0.8926 0.3739 0.4437 0.064 Uiso 1 1 calc R . . . .
H42B H 0.9843 0.3889 0.4705 0.064 Uiso 1 1 calc R . . . .
C43 C 0.9916(2) 0.32827(13) 0.41695(13) 0.0760(9) Uani 1 1 d . . . . .
H43A H 0.9575 0.2987 0.4139 0.091 Uiso 1 1 calc R . . A .
H43B H 1.0489 0.3197 0.4336 0.091 Uiso 1 1 calc R . . A .
B1 B 0.84305(16) 0.29117(9) 0.52038(11) 0.0393(5) Uani 1 1 d . . . . .
B2 B 0.91916(16) 0.33767(9) 0.52899(11) 0.0421(5) Uani 1 1 d . . . . .
C24 C 0.6777(5) 0.4928(3) 0.6611(4) 0.0471(16) Uani 0.55 1 d . . P B 1
H24 H 0.6549 0.4853 0.6200 0.057 Uiso 0.55 1 calc R . P B 1
C25 C 0.7693(4) 0.5140(2) 0.6542(2) 0.0627(13) Uani 0.55 1 d . . P B 1
H25A H 0.7941 0.5196 0.6942 0.094 Uiso 0.55 1 calc GR . P B 1
H25B H 0.7658 0.5440 0.6321 0.094 Uiso 0.55 1 calc GR . P B 1
H25C H 0.8059 0.4918 0.6319 0.094 Uiso 0.55 1 calc GR . P B 1
C26 C 0.6156(5) 0.5294(2) 0.6914(3) 0.0682(16) Uani 0.55 1 d . . P B 1
H26A H 0.5572 0.5161 0.6932 0.102 Uiso 0.55 1 calc GR . P B 1
H26B H 0.6149 0.5586 0.6676 0.102 Uiso 0.55 1 calc GR . P B 1
H26C H 0.6359 0.5363 0.7323 0.102 Uiso 0.55 1 calc GR . P B 1
C30 C 0.5974(5) 0.2851(5) 0.5064(7) 0.058(4) Uani 0.55 1 d D . P C 1
H30A H 0.5882 0.2869 0.5500 0.087 Uiso 0.55 1 calc GR . P C 1
H30B H 0.5568 0.2623 0.4888 0.087 Uiso 0.55 1 calc GR . P C 1
H30C H 0.5877 0.3164 0.4884 0.087 Uiso 0.55 1 calc GR . P C 1
C31 C 0.6904(3) 0.26912(11) 0.4936(2) 0.0440(11) Uani 0.55 1 d D . P C 1
H31 H 0.7002 0.2672 0.4491 0.053 Uiso 0.55 1 calc R . P C 1
C32 C 0.7121(2) 0.22147(12) 0.5231(2) 0.0532(11) Uani 0.55 1 d D . P C 1
H32A H 0.7063 0.2247 0.5674 0.064 Uiso 0.55 1 calc R . P C 1
H32B H 0.6696 0.1975 0.5095 0.064 Uiso 0.55 1 calc R . P C 1
C33 C 0.8027(2) 0.20386(13) 0.5085(4) 0.061(3) Uani 0.55 1 d D . P C 1
C34 C 0.8273(12) 0.1748(6) 0.4404(6) 0.092(5) Uani 0.55 1 d D . P C 1
H34A H 0.8365 0.1984 0.4086 0.138 Uiso 0.55 1 calc GR . P C 1
H34B H 0.7793 0.1541 0.4291 0.138 Uiso 0.55 1 calc GR . P C 1
H34C H 0.8799 0.1559 0.4455 0.138 Uiso 0.55 1 calc GR . P C 1
C35 C 0.8405(6) 0.1671(3) 0.5538(4) 0.083(2) Uani 0.55 1 d D . P C 1
H35A H 0.8451 0.1816 0.5938 0.124 Uiso 0.55 1 calc GR . P C 1
H35B H 0.8979 0.1571 0.5402 0.124 Uiso 0.55 1 calc GR . P C 1
H35C H 0.8022 0.1395 0.5558 0.124 Uiso 0.55 1 calc GR . P C 1
C36 C 0.9662(3) 0.4310(2) 0.6156(2) 0.0649(13) Uani 0.55 1 d . U P D 1
H36A H 0.9879 0.4415 0.6550 0.097 Uiso 0.55 1 calc GR . P D 1
H36B H 0.9423 0.4582 0.5938 0.097 Uiso 0.55 1 calc GR . P D 1
H36C H 1.0137 0.4172 0.5923 0.097 Uiso 0.55 1 calc GR . P D 1
C37 C 0.8953(4) 0.39361(19) 0.6248(2) 0.0482(11) Uani 0.55 1 d . U P D 1
H37 H 0.8456 0.4091 0.6459 0.058 Uiso 0.55 1 calc R . P D 1
C38 C 0.9214(4) 0.3492(2) 0.6614(3) 0.0553(13) Uani 0.55 1 d . U P D 1
H38A H 0.8695 0.3295 0.6683 0.066 Uiso 0.55 1 calc R . P D 1
H38B H 0.9436 0.3593 0.7012 0.066 Uiso 0.55 1 calc R . P D 1
C39 C 0.9963(9) 0.3166(6) 0.6272(13) 0.067(2) Uani 0.55 1 d D U P D 1
C40 C 1.0930(8) 0.3174(4) 0.6453(5) 0.102(3) Uani 0.55 1 d D U P D 1
H40A H 1.1207 0.3455 0.6280 0.153 Uiso 0.55 1 calc GR . P D 1
H40B H 1.1215 0.2888 0.6299 0.153 Uiso 0.55 1 calc GR . P D 1
H40C H 1.0979 0.3183 0.6893 0.153 Uiso 0.55 1 calc GR . P D 1
C41 C 0.9595(7) 0.2667(5) 0.6400(7) 0.085(3) Uani 0.55 1 d D U P D 1
H41A H 0.9604 0.2607 0.6835 0.127 Uiso 0.55 1 calc GR . P D 1
H41B H 0.9948 0.2429 0.6193 0.127 Uiso 0.55 1 calc GR . P D 1
H41C H 0.8999 0.2649 0.6253 0.127 Uiso 0.55 1 calc GR . P D 1
C44 C 1.0053(3) 0.34794(15) 0.35196(16) 0.0943(12) Uani 1 1 d . . . E 1
H44A H 1.0264 0.3219 0.3259 0.113 Uiso 1 1 calc R . . E 1
H44B H 0.9488 0.3584 0.3358 0.113 Uiso 1 1 calc R . . E 1
C45 C 1.0661(3) 0.3874(2) 0.3483(2) 0.1322(19) Uani 1 1 d . . . E 1
H45A H 1.0673 0.3997 0.3069 0.198 Uiso 1 1 calc GR . . E 1
H45B H 1.1240 0.3765 0.3596 0.198 Uiso 1 1 calc GR . . E 1
H45C H 1.0478 0.4127 0.3758 0.198 Uiso 1 1 calc GR . . E 1
C39A C 1.0022(12) 0.3222(6) 0.6266(16) 0.069(3) Uani 0.45 1 d D U P D 2
C31A C 0.6828(3) 0.26575(12) 0.5227(3) 0.0390(13) Uani 0.45 1 d D . P C 2
H31A H 0.6790 0.2532 0.5648 0.047 Uiso 0.45 1 calc R . P C 2
C24A C 0.6430(6) 0.4915(4) 0.6727(4) 0.054(2) Uani 0.45 1 d . . P B 2
H24A H 0.6196 0.4837 0.6318 0.064 Uiso 0.45 1 calc R . P B 2
C35A C 0.7952(6) 0.1744(3) 0.5536(4) 0.070(2) Uani 0.45 1 d D . P C 2
H35D H 0.7761 0.1942 0.5873 0.106 Uiso 0.45 1 calc GR . P C 2
H35E H 0.8514 0.1603 0.5632 0.106 Uiso 0.45 1 calc GR . P C 2
H35F H 0.7528 0.1491 0.5467 0.106 Uiso 0.45 1 calc GR . P C 2
C26A C 0.5682(6) 0.5154(3) 0.7094(4) 0.075(2) Uani 0.45 1 d . . P B 2
H26D H 0.5214 0.4925 0.7154 0.112 Uiso 0.45 1 calc GR . P B 2
H26E H 0.5463 0.5428 0.6870 0.112 Uiso 0.45 1 calc GR . P B 2
H26F H 0.5903 0.5258 0.7486 0.112 Uiso 0.45 1 calc GR . P B 2
C33A C 0.8034(2) 0.20523(15) 0.4957(4) 0.048(2) Uani 0.45 1 d D . P C 2
C37A C 0.9330(4) 0.4013(2) 0.6070(3) 0.0443(12) Uani 0.45 1 d . U P D 2
H37A H 0.9847 0.4115 0.5832 0.053 Uiso 0.45 1 calc R . P D 2
C41A C 0.9885(8) 0.2698(6) 0.6444(8) 0.074(3) Uani 0.45 1 d D U P D 2
H41D H 0.9861 0.2671 0.6884 0.111 Uiso 0.45 1 calc GR . P D 2
H41E H 1.0365 0.2507 0.6290 0.111 Uiso 0.45 1 calc GR . P D 2
H41F H 0.9340 0.2584 0.6271 0.111 Uiso 0.45 1 calc GR . P D 2
C25A C 0.7188(7) 0.5294(2) 0.6636(3) 0.074(2) Uani 0.45 1 d . . P B 2
H25D H 0.7469 0.5355 0.7024 0.111 Uiso 0.45 1 calc GR . P B 2
H25E H 0.6945 0.5589 0.6478 0.111 Uiso 0.45 1 calc GR . P B 2
H25F H 0.7613 0.5169 0.6350 0.111 Uiso 0.45 1 calc GR . P B 2
C30A C 0.5964(4) 0.2896(6) 0.5072(7) 0.037(4) Uani 0.45 1 d D . P C 2
H30D H 0.5828 0.3134 0.5379 0.056 Uiso 0.45 1 calc GR . P C 2
H30E H 0.5505 0.2657 0.5063 0.056 Uiso 0.45 1 calc GR . P C 2
H30F H 0.6008 0.3049 0.4677 0.056 Uiso 0.45 1 calc GR . P C 2
C32A C 0.7126(3) 0.22522(14) 0.4813(2) 0.0458(11) Uani 0.45 1 d D . P C 2
H32C H 0.7123 0.2367 0.4392 0.055 Uiso 0.45 1 calc R . P C 2
H32D H 0.6701 0.1991 0.4841 0.055 Uiso 0.45 1 calc R . P C 2
C34A C 0.8250(10) 0.1861(6) 0.4445(6) 0.055(2) Uani 0.45 1 d D . P C 2
H34D H 0.8111 0.2079 0.4115 0.083 Uiso 0.45 1 calc GR . P C 2
H34E H 0.7930 0.1565 0.4389 0.083 Uiso 0.45 1 calc GR . P C 2
H34F H 0.8871 0.1795 0.4444 0.083 Uiso 0.45 1 calc GR . P C 2
C36A C 0.8897(4) 0.4444(2) 0.6370(3) 0.0555(13) Uani 0.45 1 d . U P D 2
H36D H 0.8379 0.4340 0.6587 0.083 Uiso 0.45 1 calc GR . P D 2
H36E H 0.8735 0.4675 0.6060 0.083 Uiso 0.45 1 calc GR . P D 2
H36F H 0.9302 0.4590 0.6654 0.083 Uiso 0.45 1 calc GR . P D 2
C38A C 0.9585(5) 0.3630(3) 0.6529(4) 0.0603(17) Uani 0.45 1 d . U P D 2
H38C H 0.9968 0.3774 0.6836 0.072 Uiso 0.45 1 calc R . P D 2
H38D H 0.9057 0.3519 0.6738 0.072 Uiso 0.45 1 calc R . P D 2
C40A C 1.0890(9) 0.3384(4) 0.6545(6) 0.085(3) Uani 0.45 1 d D U P D 2
H40D H 1.0917 0.3731 0.6546 0.128 Uiso 0.45 1 calc GR . P D 2
H40E H 1.1370 0.3257 0.6306 0.128 Uiso 0.45 1 calc GR . P D 2
H40F H 1.0932 0.3267 0.6960 0.128 Uiso 0.45 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0466(14) . ?
Mg1 O3 1.9378(16) . ?
Mg1 N1 2.0550(16) . ?
Mg1 N2 2.0524(16) . ?
Mg1 B1 2.837(2) . ?
Mg1 B2 2.898(2) . ?
O1 B1 1.420(3) . ?
O1 C31 1.474(3) . ?
O1 C31A 1.493(4) . ?
O2 B1 1.351(3) . ?
O2 C33 1.469(4) . ?
O2 C33A 1.468(4) . ?
O3 B2 1.598(3) . ?
O3 C37 1.424(5) . ?
O3 C37A 1.496(6) . ?
O4 B2 1.459(3) . ?
O4 C39 1.43(3) . ?
O4 C39A 1.40(3) . ?
N1 C2 1.334(3) . ?
N1 C18 1.441(2) . ?
N2 C4 1.334(3) . ?
N2 C6 1.437(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.513(3) . ?
C2 C3 1.399(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 C5 1.514(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.403(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.395(3) . ?
C7 C15 1.515(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(3) . ?
C11 C12 1.520(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.540(3) . ?
C12 C14 1.514(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 1.539(4) . ?
C15 C17 1.527(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 1.405(3) . ?
C18 C23 1.399(3) . ?
C19 C20 1.394(3) . ?
C19 C27 1.519(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(3) . ?
C23 C24 1.565(9) . ?
C23 C24A 1.505(12) . ?
C27 H27 0.9800 . ?
C27 C28 1.529(5) . ?
C27 C29 1.521(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 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.524(4) . ?
C42 B2 1.634(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.527(4) . ?
B1 B2 1.738(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.515(9) . ?
C24 C26 1.530(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.504(6) . ?
C31 H31 0.9800 . ?
C31 C32 1.502(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.493(4) . ?
C33 C34 1.725(14) . ?
C33 C35 1.526(4) . ?
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 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C37 1.505(7) . ?
C37 H37 0.9800 . ?
C37 C38 1.516(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.63(3) . ?
C39 C40 1.517(5) . ?
C39 C41 1.515(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.432(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C39A C41A 1.514(5) . ?
C39A C38A 1.43(3) . ?
C39A C40A 1.516(5) . ?
C31A H31A 0.9800 . ?
C31A C30A 1.505(5) . ?
C31A C32A 1.507(4) . ?
C24A H24A 0.9800 . ?
C24A C26A 1.535(11) . ?
C24A C25A 1.568(13) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C35A C33A 1.525(5) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C33A C32A 1.515(4) . ?
C33A C34A 1.275(15) . ?
C37A H37A 0.9800 . ?
C37A C36A 1.509(8) . ?
C37A C38A 1.507(10) . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N1 118.56(7) . . ?
O1 Mg1 N2 109.95(7) . . ?
O1 Mg1 B1 28.35(6) . . ?
O1 Mg1 B2 63.50(7) . . ?
O3 Mg1 O1 91.47(6) . . ?
O3 Mg1 N1 118.98(7) . . ?
O3 Mg1 N2 125.40(7) . . ?
O3 Mg1 B1 63.62(7) . . ?
O3 Mg1 B2 31.28(7) . . ?
N1 Mg1 B1 135.60(7) . . ?
N1 Mg1 B2 143.72(7) . . ?
N2 Mg1 N1 94.34(7) . . ?
N2 Mg1 B1 120.83(7) . . ?
N2 Mg1 B2 119.84(7) . . ?
B1 Mg1 B2 35.26(7) . . ?
B1 O1 Mg1 108.49(13) . . ?
B1 O1 C31 116.6(2) . . ?
B1 O1 C31A 120.4(2) . . ?
C31 O1 Mg1 133.11(16) . . ?
C31A O1 Mg1 128.89(16) . . ?
B1 O2 C33 125.2(2) . . ?
B1 O2 C33A 125.9(2) . . ?
B2 O3 Mg1 109.71(12) . . ?
C37 O3 Mg1 122.3(2) . . ?
C37 O3 B2 120.0(2) . . ?
C37A O3 Mg1 145.3(3) . . ?
C37A O3 B2 104.8(3) . . ?
C39 O4 B2 119.9(6) . . ?
C39A O4 B2 122.5(9) . . ?
C2 N1 Mg1 119.15(13) . . ?
C2 N1 C18 118.20(16) . . ?
C18 N1 Mg1 122.61(12) . . ?
C4 N2 Mg1 119.37(13) . . ?
C4 N2 C6 119.62(16) . . ?
C6 N2 Mg1 121.01(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.03(18) . . ?
N1 C2 C3 124.49(18) . . ?
C3 C2 C1 114.48(18) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.23(19) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 124.55(18) . . ?
N2 C4 C5 120.47(18) . . ?
C3 C4 C5 114.98(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 N2 121.88(18) . . ?
C7 C6 C11 120.36(19) . . ?
C11 C6 N2 117.64(17) . . ?
C6 C7 C15 123.26(19) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C15 118.18(19) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C12 120.74(18) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 H12 107.3 . . ?
C11 C12 C13 110.76(18) . . ?
C13 C12 H12 107.3 . . ?
C14 C12 C11 114.0(2) . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 109.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 108.0 . . ?
C7 C15 C16 112.34(19) . . ?
C7 C15 C17 110.5(2) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 109.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 119.38(19) . . ?
C23 C18 N1 120.03(19) . . ?
C23 C18 C19 120.47(19) . . ?
C18 C19 C27 120.9(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C27 121.1(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 121.8(3) . . ?
C18 C23 C24A 124.4(4) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 C24A 115.6(4) . . ?
C19 C27 H27 107.0 . . ?
C19 C27 C28 111.0(2) . . ?
C19 C27 C29 114.2(3) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.2(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 . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C43 C42 B2 116.4(2) . . ?
B2 C42 H42A 108.2 . . ?
B2 C42 H42B 108.2 . . ?
C42 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
C42 C43 C44 116.8(3) . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
O1 B1 Mg1 43.16(9) . . ?
O1 B1 B2 117.17(17) . . ?
O2 B1 Mg1 161.53(17) . . ?
O2 B1 O1 118.6(2) . . ?
O2 B1 B2 124.13(19) . . ?
B2 B1 Mg1 74.28(11) . . ?
O3 B2 Mg1 39.01(8) . . ?
O3 B2 C42 106.10(18) . . ?
O3 B2 B1 104.00(16) . . ?
O4 B2 Mg1 142.97(15) . . ?
O4 B2 O3 108.85(18) . . ?
O4 B2 C42 108.49(19) . . ?
O4 B2 B1 117.09(19) . . ?
C42 B2 Mg1 100.40(13) . . ?
C42 B2 B1 111.67(19) . . ?
B1 B2 Mg1 70.46(11) . . ?
C23 C24 H24 108.4 . . ?
C25 C24 C23 112.2(6) . . ?
C25 C24 H24 108.4 . . ?
C25 C24 C26 110.5(6) . . ?
C26 C24 C23 108.9(5) . . ?
C26 C24 H24 108.4 . . ?
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 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O1 C31 C30 109.3(6) . . ?
O1 C31 H31 109.9 . . ?
O1 C31 C32 105.1(3) . . ?
C30 C31 H31 109.9 . . ?
C32 C31 C30 112.6(7) . . ?
C32 C31 H31 109.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.4(4) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
O2 C33 C32 109.7(3) . . ?
O2 C33 C34 103.8(8) . . ?
O2 C33 C35 104.7(5) . . ?
C32 C33 C34 122.3(8) . . ?
C32 C33 C35 115.2(5) . . ?
C35 C33 C34 99.4(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
O3 C37 C36 107.7(4) . . ?
O3 C37 H37 108.1 . . ?
O3 C37 C38 108.5(4) . . ?
C36 C37 H37 108.1 . . ?
C36 C37 C38 116.1(5) . . ?
C38 C37 H37 108.1 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C37 C38 C39 113.1(8) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
O4 C39 C38 111.6(8) . . ?
O4 C39 C40 102.4(14) . . ?
O4 C39 C41 111.7(16) . . ?
C40 C39 C38 123.2(17) . . ?
C41 C39 C38 99.4(13) . . ?
C41 C39 C40 108.8(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.3(4) . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C39A C41A 109.5(18) . . ?
O4 C39A C38A 108.6(12) . . ?
O4 C39A C40A 113.2(18) . . ?
C41A C39A C40A 107.5(12) . . ?
C38A C39A C41A 126(2) . . ?
C38A C39A C40A 90.5(14) . . ?
O1 C31A H31A 108.2 . . ?
O1 C31A C30A 107.4(6) . . ?
O1 C31A C32A 107.6(3) . . ?
C30A C31A H31A 108.2 . . ?
C30A C31A C32A 117.0(7) . . ?
C32A C31A H31A 108.2 . . ?
C23 C24A H24A 107.3 . . ?
C23 C24A C26A 114.8(7) . . ?
C23 C24A C25A 111.1(7) . . ?
C26A C24A H24A 107.3 . . ?
C26A C24A C25A 108.6(8) . . ?
C25A C24A H24A 107.3 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
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 . . ?
O2 C33A C35A 106.8(6) . . ?
O2 C33A C32A 110.6(3) . . ?
C32A C33A C35A 107.5(5) . . ?
C34A C33A O2 109.3(9) . . ?
C34A C33A C35A 120.6(10) . . ?
C34A C33A C32A 101.8(10) . . ?
O3 C37A H37A 110.3 . . ?
O3 C37A C36A 107.4(4) . . ?
O3 C37A C38A 106.0(5) . . ?
C36A C37A H37A 110.3 . . ?
C38A C37A H37A 110.3 . . ?
C38A C37A C36A 112.3(5) . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C31A C30A H30D 109.5 . . ?
C31A C30A H30E 109.5 . . ?
C31A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31A C32A C33A 114.9(4) . . ?
C31A C32A H32C 108.5 . . ?
C31A C32A H32D 108.5 . . ?
C33A C32A H32C 108.5 . . ?
C33A C32A H32D 108.5 . . ?
H32C C32A H32D 107.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C37A C36A H36D 109.5 . . ?
C37A C36A H36E 109.5 . . ?
C37A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39A C38A C37A 114.2(13) . . ?
C39A C38A H38C 108.7 . . ?
C39A C38A H38D 108.7 . . ?
C37A C38A H38C 108.7 . . ?
C37A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 B1 O2 176.05(16) . . . . ?
Mg1 O1 B1 B2 -7.0(2) . . . . ?
Mg1 O1 C31 C30 -25.0(8) . . . . ?
Mg1 O1 C31 C32 -146.2(2) . . . . ?
Mg1 O1 C31A C30A 32.9(8) . . . . ?
Mg1 O1 C31A C32A 159.6(2) . . . . ?
Mg1 O3 B2 O4 -156.73(15) . . . . ?
Mg1 O3 B2 C42 86.69(17) . . . . ?
Mg1 O3 B2 B1 -31.21(18) . . . . ?
Mg1 O3 C37 C36 -130.7(3) . . . . ?
Mg1 O3 C37 C38 102.9(4) . . . . ?
Mg1 O3 C37A C36A -13.7(8) . . . . ?
Mg1 O3 C37A C38A 106.5(5) . . . . ?
Mg1 N1 C2 C1 169.25(17) . . . . ?
Mg1 N1 C2 C3 -11.8(3) . . . . ?
Mg1 N1 C18 C19 -69.9(2) . . . . ?
Mg1 N1 C18 C23 106.2(2) . . . . ?
Mg1 N2 C4 C3 10.1(3) . . . . ?
Mg1 N2 C4 C5 -170.10(15) . . . . ?
Mg1 N2 C6 C7 96.7(2) . . . . ?
Mg1 N2 C6 C11 -79.42(19) . . . . ?
Mg1 B1 B2 O3 20.25(11) . . . . ?
Mg1 B1 B2 O4 140.35(19) . . . . ?
Mg1 B1 B2 C42 -93.74(16) . . . . ?
O1 B1 B2 Mg1 4.97(15) . . . . ?
O1 B1 B2 O3 25.2(2) . . . . ?
O1 B1 B2 O4 145.32(19) . . . . ?
O1 B1 B2 C42 -88.8(2) . . . . ?
O1 C31 C32 C33 -63.9(5) . . . . ?
O1 C31A C32A C33A 54.2(6) . . . . ?
O2 B1 B2 Mg1 -178.3(2) . . . . ?
O2 B1 B2 O3 -158.0(2) . . . . ?
O2 B1 B2 O4 -37.9(3) . . . . ?
O2 B1 B2 C42 88.0(3) . . . . ?
O2 C33A C32A C31A -41.4(8) . . . . ?
O3 C37 C38 C39 56.5(8) . . . . ?
O3 C37A C38A C39A 64.9(9) . . . . ?
O4 C39A C38A C37A -7.2(13) . . . . ?
N1 C2 C3 C4 -14.0(4) . . . . ?
N1 C18 C19 C20 175.6(2) . . . . ?
N1 C18 C19 C27 -7.3(3) . . . . ?
N1 C18 C23 C22 -175.51(19) . . . . ?
N1 C18 C23 C24 -7.6(4) . . . . ?
N1 C18 C23 C24A 18.4(5) . . . . ?
N2 C6 C7 C8 -175.75(19) . . . . ?
N2 C6 C7 C15 1.9(3) . . . . ?
N2 C6 C11 C10 175.36(18) . . . . ?
N2 C6 C11 C12 -5.9(3) . . . . ?
C1 C2 C3 C4 165.1(2) . . . . ?
C2 N1 C18 C19 112.5(2) . . . . ?
C2 N1 C18 C23 -71.4(3) . . . . ?
C2 C3 C4 N2 15.0(4) . . . . ?
C2 C3 C4 C5 -164.8(2) . . . . ?
C4 N2 C6 C7 -83.7(2) . . . . ?
C4 N2 C6 C11 100.2(2) . . . . ?
C6 N2 C4 C3 -169.52(19) . . . . ?
C6 N2 C4 C5 10.3(3) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C15 C16 122.3(2) . . . . ?
C6 C7 C15 C17 -114.7(2) . . . . ?
C6 C11 C12 C13 -79.0(2) . . . . ?
C6 C11 C12 C14 156.6(2) . . . . ?
C7 C6 C11 C10 -0.8(3) . . . . ?
C7 C6 C11 C12 177.98(19) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C7 C15 C16 -60.0(3) . . . . ?
C8 C7 C15 C17 62.9(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C10 C11 C12 -178.3(2) . . . . ?
C10 C11 C12 C13 99.8(2) . . . . ?
C10 C11 C12 C14 -24.6(3) . . . . ?
C11 C6 C7 C8 0.2(3) . . . . ?
C11 C6 C7 C15 177.9(2) . . . . ?
C15 C7 C8 C9 -177.1(2) . . . . ?
C18 N1 C2 C1 -13.0(3) . . . . ?
C18 N1 C2 C3 166.0(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C27 C28 -76.1(3) . . . . ?
C18 C19 C27 C29 158.6(3) . . . . ?
C18 C23 C24 C25 -104.0(6) . . . . ?
C18 C23 C24 C26 133.4(5) . . . . ?
C18 C23 C24A C26A 114.1(7) . . . . ?
C18 C23 C24A C25A -122.2(6) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
C19 C18 C23 C24 168.5(3) . . . . ?
C19 C18 C23 C24A -165.6(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C19 C27 C28 100.9(3) . . . . ?
C20 C19 C27 C29 -24.5(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C21 C22 C23 C24 -168.3(3) . . . . ?
C21 C22 C23 C24A 167.3(4) . . . . ?
C22 C23 C24 C25 64.0(6) . . . . ?
C22 C23 C24 C26 -58.7(6) . . . . ?
C22 C23 C24A C26A -52.4(9) . . . . ?
C22 C23 C24A C25A 71.3(6) . . . . ?
C23 C18 C19 C20 -0.5(3) . . . . ?
C23 C18 C19 C27 176.6(2) . . . . ?
C27 C19 C20 C21 -177.2(3) . . . . ?
C42 C43 C44 C45 67.1(5) . . . . ?
C43 C42 B2 Mg1 -135.8(2) . . . . ?
C43 C42 B2 O3 -175.6(2) . . . . ?
C43 C42 B2 O4 67.6(3) . . . . ?
C43 C42 B2 B1 -62.9(3) . . . . ?
B1 O1 C31 C30 172.2(7) . . . . ?
B1 O1 C31 C32 51.1(4) . . . . ?
B1 O1 C31A C30A -165.9(6) . . . . ?
B1 O1 C31A C32A -39.1(5) . . . . ?
B1 O2 C33 C32 -3.0(8) . . . . ?
B1 O2 C33 C34 129.2(7) . . . . ?
B1 O2 C33 C35 -127.1(4) . . . . ?
B1 O2 C33A C35A -105.6(5) . . . . ?
B1 O2 C33A C32A 11.0(8) . . . . ?
B1 O2 C33A C34A 122.4(9) . . . . ?
B2 O3 C37 C36 83.5(4) . . . . ?
B2 O3 C37 C38 -42.9(5) . . . . ?
B2 O3 C37A C36A 173.0(4) . . . . ?
B2 O3 C37A C38A -66.8(5) . . . . ?
B2 O4 C39 C38 -35.4(11) . . . . ?
B2 O4 C39 C40 -168.9(6) . . . . ?
B2 O4 C39 C41 74.9(13) . . . . ?
B2 O4 C39A C41A 92.5(14) . . . . ?
B2 O4 C39A C38A -48.7(12) . . . . ?
B2 O4 C39A C40A -147.6(9) . . . . ?
B2 C42 C43 C44 171.7(3) . . . . ?
C30 C31 C32 C33 177.2(8) . . . . ?
C31 O1 B1 Mg1 166.8(3) . . . . ?
C31 O1 B1 O2 -17.1(3) . . . . ?
C31 O1 B1 B2 159.8(3) . . . . ?
C31 C32 C33 O2 40.7(7) . . . . ?
C31 C32 C33 C34 -80.9(9) . . . . ?
C31 C32 C33 C35 158.5(5) . . . . ?
C33 O2 B1 Mg1 -0.8(8) . . . . ?
C33 O2 B1 O1 -9.4(5) . . . . ?
C33 O2 B1 B2 173.9(4) . . . . ?
C36 C37 C38 C39 -64.9(8) . . . . ?
C37 O3 B2 Mg1 149.7(3) . . . . ?
C37 O3 B2 O4 -7.0(4) . . . . ?
C37 O3 B2 C42 -123.6(3) . . . . ?
C37 O3 B2 B1 118.5(3) . . . . ?
C37 C38 C39 O4 -20.0(11) . . . . ?
C37 C38 C39 C40 102.2(15) . . . . ?
C37 C38 C39 C41 -138.0(9) . . . . ?
C39 O4 B2 Mg1 25.1(9) . . . . ?
C39 O4 B2 O3 49.5(9) . . . . ?
C39 O4 B2 C42 164.6(9) . . . . ?
C39 O4 B2 B1 -68.0(9) . . . . ?
C39A O4 B2 Mg1 17.4(9) . . . . ?
C39A O4 B2 O3 41.8(9) . . . . ?
C39A O4 B2 C42 156.8(8) . . . . ?
C39A O4 B2 B1 -75.7(8) . . . . ?
C31A O1 B1 Mg1 -164.7(3) . . . . ?
C31A O1 B1 O2 11.4(4) . . . . ?
C31A O1 B1 B2 -171.7(3) . . . . ?
C35A C33A C32A C31A 74.8(6) . . . . ?
C33A O2 B1 Mg1 12.7(8) . . . . ?
C33A O2 B1 O1 4.1(5) . . . . ?
C33A O2 B1 B2 -172.6(5) . . . . ?
C37A O3 B2 Mg1 175.9(3) . . . . ?
C37A O3 B2 O4 19.2(3) . . . . ?
C37A O3 B2 C42 -97.4(3) . . . . ?
C37A O3 B2 B1 144.7(3) . . . . ?
C41A C39A C38A C37A -140.2(16) . . . . ?
C30A C31A C32A C33A 175.2(8) . . . . ?
C34A C33A C32A C31A -157.5(9) . . . . ?
C36A C37A C38A C39A -178.1(8) . . . . ?
C40A C39A C38A C37A 107.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_s17msh68
_database_code_depnum_ccdc_archive 'CCDC 1824659'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C47 H77 B3 Mg N2 O6)'
_chemical_formula_sum            'C100 H168 B6 Mg2 N4 O12'
_chemical_formula_weight         1731.85
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   45.271(3)
_cell_length_b                   18.2367(7)
_cell_length_c                   37.898(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.981(8)
_cell_angle_gamma                90
_cell_volume                     26246(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12566
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.5880
_cell_measurement_theta_min      2.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.995
_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    0.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            95419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         2.720
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                11128
_reflns_number_total             24859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (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         0.253
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.000078(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         24859
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      0.949
_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)+(0.1364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2621
_refine_special_details          
;
 The asymmetric unit in s17msh68 contains 2 molecules of the 
magnesium complex and some solvent. Disorder modelling was 
necessitated for some atoms in the boryl ligands of the main 
features. In particular, C37-C39, C42-C47, C89-C94 and O6 
were each split, in a 50:50 ratio, over 2 positions. O-B, 
B-C and chemically equivalent C-C bond lengths were 
restrained to being similar for fractional occupancy 
atoms in the final least-squares run. ADP restraints 
were also included in disordered regions to assist 
convergence. The guest solvent was diffuse and hence 
was addressed using the solvent mask algorithm in 
Olex2. An allowance of one molecule of hexane (per 
asymmetric unit) has been made in the formula as 
presented herein, to account for same.
;

_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 0.58776(3) 0.25211(6) 0.48446(3) 0.0651(3) Uani 1 1 d . . . . .
O1 O 0.54806(5) 0.19936(13) 0.47868(6) 0.0711(6) Uani 1 1 d . . . . .
O2 O 0.49358(5) 0.24877(13) 0.41856(6) 0.0702(6) Uani 1 1 d . . . . .
O3 O 0.57625(5) 0.21089(13) 0.42820(6) 0.0690(6) Uani 1 1 d . . . . .
O4 O 0.53014(6) 0.16537(14) 0.36717(7) 0.0812(7) Uani 1 1 d D . . . .
O5 O 0.51095(7) 0.04362(14) 0.45136(7) 0.0994(9) Uani 1 1 d D . . . .
O6 O 0.4758(6) 0.0726(7) 0.3830(4) 0.080(3) Uani 0.5 1 d D U P A 1
N1 N 0.63719(7) 0.22790(17) 0.53343(8) 0.0729(8) Uani 1 1 d . . . . .
N2 N 0.59537(6) 0.36293(16) 0.48823(7) 0.0669(7) Uani 1 1 d . . . . .
C1 C 0.69740(9) 0.2325(2) 0.54693(11) 0.0912(12) Uani 1 1 d . . . . .
H1A H 0.7010 0.1917 0.5649 0.137 Uiso 1 1 calc GR . . . .
H1B H 0.7146 0.2697 0.5630 0.137 Uiso 1 1 calc GR . . . .
H1C H 0.6998 0.2164 0.5245 0.137 Uiso 1 1 calc GR . . . .
C3 C 0.65395(8) 0.3297(2) 0.50697(10) 0.0746(10) Uani 1 1 d . . . . .
H1BA H 0.6703 0.3422 0.5004 0.089 Uiso 1 1 calc R . . . .
C2 C 0.66071(9) 0.2636(2) 0.52871(10) 0.0758(10) Uani 1 1 d . . . . .
C4 C 0.62604(8) 0.3810(2) 0.49326(10) 0.0736(10) Uani 1 1 d . . . . .
C5 C 0.63346(9) 0.4569(2) 0.48491(12) 0.0872(12) Uani 1 1 d . . . . .
H5A H 0.6263 0.4607 0.4560 0.131 Uiso 1 1 calc GR . . . .
H5B H 0.6582 0.4668 0.5029 0.131 Uiso 1 1 calc GR . . . .
H5C H 0.6206 0.4918 0.4904 0.131 Uiso 1 1 calc GR . . . .
C6 C 0.57090(8) 0.4220(2) 0.48109(10) 0.0730(10) Uani 1 1 d . . . . .
C7 C 0.56977(9) 0.4480(2) 0.51523(10) 0.0758(10) Uani 1 1 d . . . . .
C8 C 0.54572(10) 0.5011(2) 0.50843(12) 0.0924(12) Uani 1 1 d . . . . .
H8 H 0.5452 0.5187 0.5311 0.111 Uiso 1 1 calc R . . . .
C9 C 0.52229(10) 0.5290(2) 0.46868(13) 0.0932(13) Uani 1 1 d . . . . .
H9 H 0.5059 0.5643 0.4647 0.112 Uiso 1 1 calc R . . . .
C10 C 0.52341(10) 0.5040(2) 0.43499(13) 0.0877(12) Uani 1 1 d . . . . .
H10 H 0.5080 0.5237 0.4084 0.105 Uiso 1 1 calc R . . . .
C11 C 0.54726(9) 0.4495(2) 0.44010(11) 0.0743(10) Uani 1 1 d . . . . .
C12 C 0.54641(9) 0.4243(2) 0.40205(10) 0.0742(10) Uani 1 1 d . . . . .
H12 H 0.5663 0.3908 0.4116 0.089 Uiso 1 1 calc R . . . .
C13 C 0.51282(9) 0.3816(2) 0.37196(11) 0.0848(11) Uani 1 1 d . . . . .
H13A H 0.5117 0.3387 0.3859 0.127 Uiso 1 1 calc GR . . . .
H13B H 0.5129 0.3672 0.3477 0.127 Uiso 1 1 calc GR . . . .
H13C H 0.4927 0.4120 0.3634 0.127 Uiso 1 1 calc GR . . . .
C14 C 0.55092(11) 0.4879(2) 0.37860(12) 0.0953(13) Uani 1 1 d . . . . .
H14A H 0.5320 0.5223 0.3692 0.143 Uiso 1 1 calc GR . . . .
H14B H 0.5506 0.4689 0.3548 0.143 Uiso 1 1 calc GR . . . .
H14C H 0.5730 0.5120 0.3972 0.143 Uiso 1 1 calc GR . . . .
C15 C 0.59576(10) 0.4219(2) 0.55942(11) 0.0869(12) Uani 1 1 d . . . . .
H15 H 0.6026 0.3718 0.5575 0.104 Uiso 1 1 calc R . . . .
C16 C 0.57947(12) 0.4188(3) 0.58630(12) 0.1218(18) Uani 1 1 d . . . . .
H16A H 0.5743 0.4676 0.5908 0.183 Uiso 1 1 calc GR . . . .
H16B H 0.5959 0.3963 0.6129 0.183 Uiso 1 1 calc GR . . . .
H16C H 0.5582 0.3905 0.5718 0.183 Uiso 1 1 calc GR . . . .
C17 C 0.62914(12) 0.4689(3) 0.58071(13) 0.1253(18) Uani 1 1 d . . . . .
H17A H 0.6407 0.4639 0.5658 0.188 Uiso 1 1 calc GR . . . .
H17B H 0.6447 0.4529 0.6092 0.188 Uiso 1 1 calc GR . . . .
H17C H 0.6230 0.5193 0.5805 0.188 Uiso 1 1 calc GR . . . .
C18 C 0.64918(8) 0.1723(2) 0.56584(10) 0.0780(11) Uani 1 1 d . . . . .
C19 C 0.66342(9) 0.1954(2) 0.60753(11) 0.0825(11) Uani 1 1 d . . . . .
C20 C 0.67234(10) 0.1416(3) 0.63801(12) 0.0947(13) Uani 1 1 d . . . . .
H20 H 0.6819 0.1556 0.6658 0.114 Uiso 1 1 calc R . . . .
C21 C 0.66734(11) 0.0690(3) 0.62778(12) 0.1018(14) Uani 1 1 d . . . . .
H21 H 0.6734 0.0341 0.6485 0.122 Uiso 1 1 calc R . . . .
C22 C 0.65328(11) 0.0472(2) 0.58675(12) 0.0973(13) Uani 1 1 d . . . . .
H22 H 0.6498 -0.0024 0.5800 0.117 Uiso 1 1 calc R . . . .
C23 C 0.64426(10) 0.0987(2) 0.55536(11) 0.0878(12) Uani 1 1 d . . . . .
C24 C 0.63043(13) 0.0707(3) 0.51096(13) 0.1026(14) Uani 1 1 d . . . . .
H24 H 0.6238 0.1135 0.4925 0.123 Uiso 1 1 calc R . . . .
C25 C 0.65951(15) 0.0304(3) 0.51015(15) 0.1334(19) Uani 1 1 d . . . . .
H25A H 0.6802 0.0606 0.5227 0.200 Uiso 1 1 calc GR . . . .
H25B H 0.6518 0.0197 0.4816 0.200 Uiso 1 1 calc GR . . . .
H25C H 0.6649 -0.0145 0.5257 0.200 Uiso 1 1 calc GR . . . .
C26 C 0.59738(14) 0.0233(3) 0.49425(15) 0.135(2) Uani 1 1 d . . . . .
H26A H 0.6037 -0.0223 0.5094 0.203 Uiso 1 1 calc GR . . . .
H26B H 0.5870 0.0137 0.4649 0.203 Uiso 1 1 calc GR . . . .
H26C H 0.5808 0.0488 0.4981 0.203 Uiso 1 1 calc GR . . . .
C27 C 0.66809(9) 0.2743(2) 0.62055(11) 0.0852(11) Uani 1 1 d . . . . .
H27 H 0.6553 0.3042 0.5950 0.102 Uiso 1 1 calc R . . . .
C28 C 0.65351(11) 0.2927(3) 0.64762(12) 0.1058(15) Uani 1 1 d . . . . .
H28A H 0.6291 0.2791 0.6329 0.159 Uiso 1 1 calc GR . . . .
H28B H 0.6558 0.3443 0.6533 0.159 Uiso 1 1 calc GR . . . .
H28C H 0.6665 0.2661 0.6736 0.159 Uiso 1 1 calc GR . . . .
C29 C 0.70706(10) 0.2967(2) 0.64440(13) 0.1045(14) Uani 1 1 d . . . . .
H29A H 0.7201 0.2690 0.6700 0.157 Uiso 1 1 calc GR . . . .
H29B H 0.7092 0.3481 0.6509 0.157 Uiso 1 1 calc GR . . . .
H29C H 0.7162 0.2870 0.6272 0.157 Uiso 1 1 calc GR . . . .
C30 C 0.56509(9) 0.2123(2) 0.55035(10) 0.0865(12) Uani 1 1 d . . . . .
H30A H 0.5803 0.1706 0.5579 0.130 Uiso 1 1 calc GR . . . .
H30B H 0.5565 0.2150 0.5685 0.130 Uiso 1 1 calc GR . . . .
H30C H 0.5780 0.2562 0.5533 0.130 Uiso 1 1 calc GR . . . .
C31 C 0.53441(9) 0.2049(2) 0.50527(10) 0.0742(10) Uani 1 1 d . . . . .
H31 H 0.5214 0.1599 0.5025 0.089 Uiso 1 1 calc R . . . .
C32 C 0.50926(9) 0.2692(2) 0.49003(10) 0.0796(10) Uani 1 1 d . . . . .
H32A H 0.5224 0.3139 0.4944 0.096 Uiso 1 1 calc R . . . .
H32B H 0.4992 0.2724 0.5070 0.096 Uiso 1 1 calc R . . . .
C33 C 0.47927(9) 0.2645(2) 0.44360(10) 0.0745(10) Uani 1 1 d . . . . .
C34 C 0.46164(11) 0.3390(2) 0.42822(13) 0.0974(13) Uani 1 1 d . . . . .
H34A H 0.4789 0.3749 0.4329 0.146 Uiso 1 1 calc GR . . . .
H34B H 0.4510 0.3528 0.4433 0.146 Uiso 1 1 calc GR . . . .
H34C H 0.4438 0.3363 0.3987 0.146 Uiso 1 1 calc GR . . . .
C35 C 0.45212(9) 0.2064(2) 0.43738(11) 0.0884(12) Uani 1 1 d . . . . .
H35A H 0.4338 0.2033 0.4081 0.133 Uiso 1 1 calc GR . . . .
H35B H 0.4421 0.2201 0.4532 0.133 Uiso 1 1 calc GR . . . .
H35C H 0.4635 0.1597 0.4470 0.133 Uiso 1 1 calc GR . . . .
C36 C 0.58964(9) 0.2049(2) 0.39976(10) 0.0720(10) Uani 1 1 d D . . . .
C37 C 0.56158(14) 0.1522(4) 0.3659(2) 0.075(3) Uani 0.5 1 d D U P B 1
C38 C 0.5509(3) 0.1702(6) 0.3209(2) 0.086(3) Uani 0.5 1 d D U P B 1
H38A H 0.5374 0.1305 0.3026 0.129 Uiso 0.5 1 calc GR . P B 1
H38B H 0.5717 0.1771 0.3204 0.129 Uiso 0.5 1 calc GR . P B 1
H38C H 0.5371 0.2143 0.3116 0.129 Uiso 0.5 1 calc GR . P B 1
C39 C 0.5708(3) 0.0705(5) 0.3749(3) 0.087(3) Uani 0.5 1 d D U P B 1
H39A H 0.5773 0.0594 0.4030 0.130 Uiso 0.5 1 calc GR . P B 1
H39B H 0.5902 0.0595 0.3722 0.130 Uiso 0.5 1 calc GR . P B 1
H39C H 0.5508 0.0415 0.3553 0.130 Uiso 0.5 1 calc GR . P B 1
C40 C 0.62520(10) 0.1688(2) 0.42403(12) 0.0908(12) Uani 1 1 d . . . . .
H40A H 0.6411 0.1983 0.4480 0.136 Uiso 1 1 calc GR . . . .
H40B H 0.6342 0.1637 0.4063 0.136 Uiso 1 1 calc GR . . . .
H40C H 0.6231 0.1212 0.4333 0.136 Uiso 1 1 calc GR . . . .
C41 C 0.59397(11) 0.2818(2) 0.38854(12) 0.0952(13) Uani 1 1 d . . . . .
H41A H 0.5714 0.3054 0.3729 0.143 Uiso 1 1 calc GR . . . .
H41B H 0.6039 0.2799 0.3718 0.143 Uiso 1 1 calc GR . . . .
H41C H 0.6093 0.3090 0.4138 0.143 Uiso 1 1 calc GR . . . .
C42 C 0.4878(4) -0.0190(6) 0.4295(4) 0.120(5) Uani 0.5 1 d D U P A 1
C43 C 0.4791(2) -0.0073(7) 0.3865(4) 0.097(3) Uani 0.5 1 d D U P A 1
C44 C 0.4430(3) -0.0385(7) 0.3525(4) 0.096(4) Uani 0.5 1 d D U P A 1
H44A H 0.4248 -0.0135 0.3535 0.144 Uiso 0.5 1 calc GR . P A 1
H44B H 0.4422 -0.0899 0.3574 0.144 Uiso 0.5 1 calc GR . P A 1
H44C H 0.4394 -0.0316 0.3253 0.144 Uiso 0.5 1 calc GR . P A 1
C45 C 0.5087(3) -0.0365(7) 0.3816(3) 0.101(3) Uani 0.5 1 d D U P A 1
H45A H 0.5121 -0.0033 0.3645 0.151 Uiso 0.5 1 calc GR . P A 1
H45B H 0.5022 -0.0839 0.3685 0.151 Uiso 0.5 1 calc GR . P A 1
H45C H 0.5301 -0.0405 0.4088 0.151 Uiso 0.5 1 calc GR . P A 1
C46 C 0.5099(7) -0.0846(10) 0.4564(5) 0.104(6) Uani 0.5 1 d D U P A 1
H46A H 0.5320 -0.0847 0.4587 0.156 Uiso 0.5 1 calc GR . P A 1
H46B H 0.4975 -0.1293 0.4434 0.156 Uiso 0.5 1 calc GR . P A 1
H46C H 0.5139 -0.0806 0.4840 0.156 Uiso 0.5 1 calc GR . P A 1
C47 C 0.4545(5) -0.0123(13) 0.4310(5) 0.132(6) Uani 0.5 1 d D U P A 1
H47A H 0.4609 0.0069 0.4578 0.198 Uiso 0.5 1 calc GR . P A 1
H47B H 0.4440 -0.0597 0.4269 0.198 Uiso 0.5 1 calc GR . P A 1
H47C H 0.4380 0.0202 0.4091 0.198 Uiso 0.5 1 calc GR . P A 1
B1 B 0.51828(10) 0.1864(2) 0.43117(11) 0.0706(11) Uani 1 1 d . . . . .
B2 B 0.54043(11) 0.1889(2) 0.40588(11) 0.0701(11) Uani 1 1 d . . . . .
B3 B 0.50002(11) 0.1003(3) 0.42298(12) 0.0757(12) Uani 1 1 d . . . . .
Mg2 Mg 0.34416(3) 0.34050(6) 0.23431(3) 0.0660(3) Uani 1 1 d . . . . .
O7 O 0.31420(5) 0.30571(13) 0.17724(6) 0.0699(6) Uani 1 1 d . . . . .
O8 O 0.34301(5) 0.31474(13) 0.13836(6) 0.0726(6) Uani 1 1 d . . . . .
O9 O 0.37912(5) 0.25738(12) 0.24716(6) 0.0689(6) Uani 1 1 d . . . . .
O10 O 0.39658(6) 0.18109(15) 0.21440(6) 0.0821(7) Uani 1 1 d . . . . .
O11 O 0.32560(6) 0.13821(14) 0.11640(7) 0.0821(7) Uani 1 1 d D . . . .
O12 O 0.28255(6) 0.15231(14) 0.12909(8) 0.0847(7) Uani 1 1 d D . . . .
N3 N 0.32915(6) 0.34309(15) 0.27608(8) 0.0660(7) Uani 1 1 d . . . . .
N4 N 0.36751(7) 0.44254(15) 0.24998(8) 0.0673(7) Uani 1 1 d . . . . .
C48 C 0.35702(9) 0.3423(2) 0.35304(10) 0.0783(10) Uani 1 1 d . . . . .
H48A H 0.3357 0.3566 0.3509 0.117 Uiso 1 1 calc GR . . . .
H48B H 0.3768 0.3650 0.3773 0.117 Uiso 1 1 calc GR . . . .
H48C H 0.3595 0.2899 0.3558 0.117 Uiso 1 1 calc GR . . . .
C49 C 0.35562(8) 0.36600(19) 0.31423(10) 0.0671(9) Uani 1 1 d . . . . .
C50 C 0.38275(8) 0.4113(2) 0.32008(10) 0.0698(9) Uani 1 1 d . . . . .
H50 H 0.4019 0.4139 0.3478 0.084 Uiso 1 1 calc R . . . .
C51 C 0.38653(8) 0.4540(2) 0.29149(11) 0.0705(9) Uani 1 1 d . . . . .
C52 C 0.41400(9) 0.5147(2) 0.31096(11) 0.0838(11) Uani 1 1 d . . . . .
H52A H 0.4361 0.4965 0.3167 0.126 Uiso 1 1 calc GR . . . .
H52B H 0.4167 0.5307 0.3367 0.126 Uiso 1 1 calc GR . . . .
H52C H 0.4065 0.5552 0.2918 0.126 Uiso 1 1 calc GR . . . .
C53 C 0.36975(9) 0.4964(2) 0.22356(11) 0.0750(10) Uani 1 1 d . . . . .
C54 C 0.39659(10) 0.4943(2) 0.21595(11) 0.0789(10) Uani 1 1 d . . . . .
C55 C 0.39662(12) 0.5472(3) 0.18971(14) 0.1031(14) Uani 1 1 d . . . . .
H55 H 0.4145 0.5465 0.1845 0.124 Uiso 1 1 calc R . . . .
C56 C 0.37080(14) 0.6014(3) 0.17084(16) 0.1137(16) Uani 1 1 d . . . . .
H56 H 0.3715 0.6363 0.1534 0.136 Uiso 1 1 calc R . . . .
C57 C 0.34466(13) 0.6024(3) 0.17829(14) 0.1071(14) Uani 1 1 d . . . . .
H57 H 0.3274 0.6385 0.1656 0.129 Uiso 1 1 calc R . . . .
C58 C 0.34275(11) 0.5508(2) 0.20453(13) 0.0886(11) Uani 1 1 d . . . . .
C59 C 0.31398(10) 0.5545(2) 0.21335(12) 0.0861(11) Uani 1 1 d . . . . .
H59 H 0.3100 0.5048 0.2198 0.103 Uiso 1 1 calc R . . . .
C60 C 0.27895(11) 0.5833(3) 0.17587(13) 0.1116(15) Uani 1 1 d . . . . .
H60A H 0.2812 0.6345 0.1720 0.167 Uiso 1 1 calc GR . . . .
H60B H 0.2607 0.5765 0.1813 0.167 Uiso 1 1 calc GR . . . .
H60C H 0.2730 0.5568 0.1509 0.167 Uiso 1 1 calc GR . . . .
C61 C 0.32642(11) 0.6031(2) 0.25273(13) 0.1043(14) Uani 1 1 d . . . . .
H61A H 0.3478 0.5833 0.2763 0.156 Uiso 1 1 calc GR . . . .
H61B H 0.3086 0.6039 0.2590 0.156 Uiso 1 1 calc GR . . . .
H61C H 0.3306 0.6521 0.2472 0.156 Uiso 1 1 calc GR . . . .
C62 C 0.42576(9) 0.4387(2) 0.23530(11) 0.0809(11) Uani 1 1 d . . . . .
H62 H 0.4234 0.4098 0.2555 0.097 Uiso 1 1 calc R . . . .
C63 C 0.46243(10) 0.4738(3) 0.25922(12) 0.1010(14) Uani 1 1 d . . . . .
H63A H 0.4666 0.4972 0.2396 0.151 Uiso 1 1 calc GR . . . .
H63B H 0.4799 0.4366 0.2744 0.151 Uiso 1 1 calc GR . . . .
H63C H 0.4638 0.5095 0.2786 0.151 Uiso 1 1 calc GR . . . .
C64 C 0.42291(10) 0.3856(2) 0.20210(12) 0.0891(12) Uani 1 1 d . . . . .
H64A H 0.4014 0.3582 0.1899 0.134 Uiso 1 1 calc GR . . . .
H64B H 0.4426 0.3525 0.2151 0.134 Uiso 1 1 calc GR . . . .
H64C H 0.4230 0.4130 0.1805 0.134 Uiso 1 1 calc GR . . . .
C65 C 0.29790(8) 0.3153(2) 0.27341(10) 0.0705(9) Uani 1 1 d . . . . .
C66 C 0.29106(9) 0.2410(2) 0.27056(10) 0.0738(10) Uani 1 1 d . . . . .
C67 C 0.26057(10) 0.2170(2) 0.26793(11) 0.0859(11) Uani 1 1 d . . . . .
H67 H 0.2560 0.1670 0.2665 0.103 Uiso 1 1 calc R . . . .
C68 C 0.23726(10) 0.2658(3) 0.26741(12) 0.0912(12) Uani 1 1 d . . . . .
H68 H 0.2171 0.2490 0.2658 0.109 Uiso 1 1 calc R . . . .
C69 C 0.24385(10) 0.3391(2) 0.26934(11) 0.0830(11) Uani 1 1 d . . . . .
H69 H 0.2280 0.3720 0.2689 0.100 Uiso 1 1 calc R . . . .
C70 C 0.27379(9) 0.3659(2) 0.27191(11) 0.0794(11) Uani 1 1 d . . . . .
C71 C 0.27883(10) 0.4485(2) 0.27248(13) 0.0903(12) Uani 1 1 d . . . . .
H71 H 0.2996 0.4582 0.2714 0.108 Uiso 1 1 calc R . . . .
C72 C 0.24718(11) 0.4844(2) 0.23472(13) 0.1016(14) Uani 1 1 d . . . . .
H72A H 0.2436 0.4637 0.2094 0.152 Uiso 1 1 calc GR . . . .
H72B H 0.2513 0.5362 0.2352 0.152 Uiso 1 1 calc GR . . . .
H72C H 0.2267 0.4762 0.2357 0.152 Uiso 1 1 calc GR . . . .
C73 C 0.28482(12) 0.4824(3) 0.31330(13) 0.1221(18) Uani 1 1 d . . . . .
H73A H 0.2643 0.4745 0.3143 0.183 Uiso 1 1 calc GR . . . .
H73B H 0.2890 0.5341 0.3136 0.183 Uiso 1 1 calc GR . . . .
H73C H 0.3049 0.4598 0.3372 0.183 Uiso 1 1 calc GR . . . .
C74 C 0.31586(10) 0.1835(2) 0.27200(12) 0.0850(11) Uani 1 1 d . . . . .
H74 H 0.3361 0.2092 0.2750 0.102 Uiso 1 1 calc R . . . .
C75 C 0.32980(11) 0.1318(2) 0.31019(13) 0.1027(14) Uani 1 1 d . . . . .
H75A H 0.3427 0.1598 0.3357 0.154 Uiso 1 1 calc GR . . . .
H75B H 0.3451 0.0958 0.3098 0.154 Uiso 1 1 calc GR . . . .
H75C H 0.3103 0.1078 0.3088 0.154 Uiso 1 1 calc GR . . . .
C76 C 0.29848(10) 0.1397(2) 0.23120(12) 0.0925(12) Uani 1 1 d . . . . .
H76A H 0.2776 0.1165 0.2264 0.139 Uiso 1 1 calc GR . . . .
H76B H 0.3145 0.1029 0.2333 0.139 Uiso 1 1 calc GR . . . .
H76C H 0.2924 0.1720 0.2082 0.139 Uiso 1 1 calc GR . . . .
C77 C 0.26180(9) 0.3730(2) 0.15862(11) 0.0870(12) Uani 1 1 d . . . . .
H77A H 0.2570 0.3374 0.1735 0.131 Uiso 1 1 calc GR . . . .
H77B H 0.2400 0.3920 0.1354 0.131 Uiso 1 1 calc GR . . . .
H77C H 0.2754 0.4124 0.1773 0.131 Uiso 1 1 calc GR . . . .
C78 C 0.28221(8) 0.3373(2) 0.14223(10) 0.0719(10) Uani 1 1 d . . . . .
H78 H 0.2678 0.2979 0.1227 0.086 Uiso 1 1 calc R . . . .
C79 C 0.29225(9) 0.3898(2) 0.11997(11) 0.0833(11) Uani 1 1 d . . . . .
H79A H 0.3056 0.4298 0.1389 0.100 Uiso 1 1 calc R . . . .
H79B H 0.2710 0.4103 0.0960 0.100 Uiso 1 1 calc R . . . .
C80 C 0.31430(9) 0.3547(2) 0.10447(11) 0.0780(10) Uani 1 1 d . . . . .
C81 C 0.33089(11) 0.4149(2) 0.09294(13) 0.1027(14) Uani 1 1 d . . . . .
H81A H 0.3448 0.4463 0.1168 0.154 Uiso 1 1 calc GR . . . .
H81B H 0.3127 0.4432 0.0700 0.154 Uiso 1 1 calc GR . . . .
H81C H 0.3456 0.3932 0.0848 0.154 Uiso 1 1 calc GR . . . .
C82 C 0.29190(9) 0.3062(2) 0.06587(10) 0.0890(12) Uani 1 1 d . . . . .
H82A H 0.3069 0.2812 0.0591 0.133 Uiso 1 1 calc GR . . . .
H82B H 0.2753 0.3361 0.0425 0.133 Uiso 1 1 calc GR . . . .
H82C H 0.2794 0.2709 0.0718 0.133 Uiso 1 1 calc GR . . . .
C83 C 0.41261(8) 0.2227(2) 0.28141(10) 0.0703(9) Uani 1 1 d . . . . .
C84 C 0.41528(9) 0.1570(2) 0.25782(10) 0.0772(10) Uani 1 1 d . . . . .
C85 C 0.39543(11) 0.0895(2) 0.25827(14) 0.1105(15) Uani 1 1 d . . . . .
H85A H 0.3718 0.1031 0.2491 0.166 Uiso 1 1 calc GR . . . .
H85B H 0.4072 0.0701 0.2863 0.166 Uiso 1 1 calc GR . . . .
H85C H 0.3948 0.0529 0.2397 0.166 Uiso 1 1 calc GR . . . .
C86 C 0.45268(9) 0.1353(3) 0.27228(11) 0.1010(14) Uani 1 1 d . . . . .
H86A H 0.4520 0.0953 0.2554 0.151 Uiso 1 1 calc GR . . . .
H86B H 0.4652 0.1206 0.3013 0.151 Uiso 1 1 calc GR . . . .
H86C H 0.4644 0.1764 0.2693 0.151 Uiso 1 1 calc GR . . . .
C87 C 0.44170(9) 0.2780(2) 0.29581(11) 0.0951(13) Uani 1 1 d . . . . .
H87A H 0.4441 0.2902 0.2728 0.143 Uiso 1 1 calc GR . . . .
H87B H 0.4634 0.2577 0.3184 0.143 Uiso 1 1 calc GR . . . .
H87C H 0.4362 0.3215 0.3054 0.143 Uiso 1 1 calc GR . . . .
C88 C 0.40933(10) 0.2042(2) 0.31774(11) 0.0959(13) Uani 1 1 d . . . . .
H88A H 0.4049 0.2482 0.3281 0.144 Uiso 1 1 calc GR . . . .
H88B H 0.4308 0.1821 0.3398 0.144 Uiso 1 1 calc GR . . . .
H88C H 0.3902 0.1705 0.3086 0.144 Uiso 1 1 calc GR . . . .
C89 C 0.2971(3) 0.0868(7) 0.0916(4) 0.109(5) Uani 0.5 1 d D U P C 1
C90 C 0.2780(4) 0.0776(4) 0.1138(5) 0.100(5) Uani 0.5 1 d D U P C 1
C91 C 0.2396(4) 0.0544(9) 0.0922(4) 0.102(4) Uani 0.5 1 d D U P C 1
H91A H 0.2337 0.0493 0.1128 0.152 Uiso 0.5 1 calc GR . P C 1
H91B H 0.2362 0.0084 0.0782 0.152 Uiso 0.5 1 calc GR . P C 1
H91C H 0.2248 0.0910 0.0720 0.152 Uiso 0.5 1 calc GR . P C 1
C92 C 0.2891(4) 0.0248(12) 0.1502(6) 0.111(5) Uani 0.5 1 d D U P C 1
H92A H 0.3131 0.0339 0.1722 0.167 Uiso 0.5 1 calc GR . P C 1
H92B H 0.2867 -0.0248 0.1405 0.167 Uiso 0.5 1 calc GR . P C 1
H92C H 0.2743 0.0320 0.1609 0.167 Uiso 0.5 1 calc GR . P C 1
C93 C 0.2729(4) 0.1110(10) 0.0457(4) 0.115(5) Uani 0.5 1 d D U P C 1
H93A H 0.2549 0.1429 0.0432 0.172 Uiso 0.5 1 calc GR . P C 1
H93B H 0.2621 0.0687 0.0282 0.172 Uiso 0.5 1 calc GR . P C 1
H93C H 0.2864 0.1366 0.0370 0.172 Uiso 0.5 1 calc GR . P C 1
C94 C 0.3178(5) 0.0218(9) 0.0907(4) 0.116(5) Uani 0.5 1 d D U P C 1
H94A H 0.3283 0.0347 0.0754 0.174 Uiso 0.5 1 calc GR . P C 1
H94B H 0.3022 -0.0191 0.0773 0.174 Uiso 0.5 1 calc GR . P C 1
H94C H 0.3359 0.0086 0.1190 0.174 Uiso 0.5 1 calc GR . P C 1
B4 B 0.33470(9) 0.2618(2) 0.16108(11) 0.0656(10) Uani 1 1 d . . . . .
B5 B 0.37241(10) 0.2324(3) 0.20731(12) 0.0699(11) Uani 1 1 d . . . . .
B6 B 0.31261(10) 0.1833(2) 0.13444(11) 0.0703(11) Uani 1 1 d . . . . .
C47A C 0.4592(4) -0.0162(10) 0.4441(4) 0.087(4) Uani 0.5 1 d D U P A 2
H47D H 0.4710 -0.0166 0.4741 0.131 Uiso 0.5 1 calc GR . P A 2
H47E H 0.4441 -0.0583 0.4325 0.131 Uiso 0.5 1 calc GR . P A 2
H47F H 0.4454 0.0276 0.4330 0.131 Uiso 0.5 1 calc GR . P A 2
C44A C 0.4282(3) -0.0208(9) 0.3566(5) 0.138(6) Uani 0.5 1 d D U P A 2
H44D H 0.4251 -0.0730 0.3562 0.206 Uiso 0.5 1 calc GR . P A 2
H44E H 0.4205 -0.0043 0.3288 0.206 Uiso 0.5 1 calc GR . P A 2
H44F H 0.4146 0.0029 0.3657 0.206 Uiso 0.5 1 calc GR . P A 2
C43A C 0.4673(3) -0.0019(9) 0.3869(4) 0.115(4) Uani 0.5 1 d D U P A 2
C42A C 0.4867(4) -0.0184(6) 0.4321(3) 0.102(4) Uani 0.5 1 d D U P A 2
C45A C 0.4862(3) -0.0316(8) 0.3660(4) 0.145(5) Uani 0.5 1 d D U P A 2
H45D H 0.4799 -0.0821 0.3585 0.218 Uiso 0.5 1 calc GR . P A 2
H45E H 0.5112 -0.0276 0.3854 0.218 Uiso 0.5 1 calc GR . P A 2
H45F H 0.4791 -0.0036 0.3412 0.218 Uiso 0.5 1 calc GR . P A 2
C46A C 0.5074(6) -0.0908(11) 0.4459(5) 0.099(4) Uani 0.5 1 d D U P A 2
H46D H 0.5246 -0.0903 0.4384 0.148 Uiso 0.5 1 calc GR . P A 2
H46E H 0.4915 -0.1311 0.4321 0.148 Uiso 0.5 1 calc GR . P A 2
H46F H 0.5192 -0.0962 0.4758 0.148 Uiso 0.5 1 calc GR . P A 2
O6A O 0.4717(6) 0.0776(9) 0.3869(5) 0.127(6) Uani 0.5 1 d D U P A 2
C92A C 0.2998(4) 0.0303(11) 0.1528(6) 0.091(4) Uani 0.5 1 d D U P C 2
H92D H 0.3246 0.0381 0.1657 0.136 Uiso 0.5 1 calc GR . P C 2
H92E H 0.2944 -0.0203 0.1451 0.136 Uiso 0.5 1 calc GR . P C 2
H92F H 0.2933 0.0433 0.1722 0.136 Uiso 0.5 1 calc GR . P C 2
C90A C 0.2794(3) 0.0781(4) 0.1133(4) 0.081(4) Uani 0.5 1 d D U P C 2
C91A C 0.2409(4) 0.0688(9) 0.0774(4) 0.108(4) Uani 0.5 1 d D U P C 2
H91D H 0.2259 0.0843 0.0866 0.162 Uiso 0.5 1 calc GR . P C 2
H91E H 0.2364 0.0181 0.0692 0.162 Uiso 0.5 1 calc GR . P C 2
H91F H 0.2363 0.0980 0.0538 0.162 Uiso 0.5 1 calc GR . P C 2
C89A C 0.3025(2) 0.0759(5) 0.0959(4) 0.073(3) Uani 0.5 1 d D U P C 2
C94A C 0.3225(4) 0.0047(7) 0.1030(4) 0.091(3) Uani 0.5 1 d D U P C 2
H94D H 0.3369 0.0091 0.0916 0.136 Uiso 0.5 1 calc GR . P C 2
H94E H 0.3061 -0.0348 0.0892 0.136 Uiso 0.5 1 calc GR . P C 2
H94F H 0.3372 -0.0051 0.1326 0.136 Uiso 0.5 1 calc GR . P C 2
C93A C 0.2846(4) 0.0950(10) 0.0492(4) 0.106(4) Uani 0.5 1 d D U P C 2
H93D H 0.2730 0.1416 0.0438 0.159 Uiso 0.5 1 calc GR . P C 2
H93E H 0.2676 0.0579 0.0325 0.159 Uiso 0.5 1 calc GR . P C 2
H93F H 0.3020 0.0975 0.0422 0.159 Uiso 0.5 1 calc GR . P C 2
C38A C 0.5445(3) 0.2181(6) 0.3190(3) 0.105(3) Uani 0.5 1 d D U P B 2
H38D H 0.5255 0.1930 0.2952 0.157 Uiso 0.5 1 calc GR . P B 2
H38E H 0.5632 0.2259 0.3145 0.157 Uiso 0.5 1 calc GR . P B 2
H38F H 0.5364 0.2645 0.3225 0.157 Uiso 0.5 1 calc GR . P B 2
C39A C 0.5659(3) 0.0929(6) 0.3518(3) 0.133(4) Uani 0.5 1 d D U P B 2
H39D H 0.5723 0.0637 0.3760 0.199 Uiso 0.5 1 calc GR . P B 2
H39E H 0.5848 0.0933 0.3474 0.199 Uiso 0.5 1 calc GR . P B 2
H39F H 0.5452 0.0726 0.3275 0.199 Uiso 0.5 1 calc GR . P B 2
C37A C 0.55815(16) 0.1715(5) 0.3588(2) 0.097(4) Uani 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.943(2) . ?
Mg1 O3 2.043(2) . ?
Mg1 N1 2.031(3) . ?
Mg1 N2 2.042(3) . ?
O1 C31 1.444(4) . ?
O1 B1 1.572(4) . ?
O2 C33 1.440(4) . ?
O2 B1 1.480(5) . ?
O3 C36 1.501(4) . ?
O3 B2 1.418(4) . ?
O4 C37 1.470(6) . ?
O4 B2 1.345(4) . ?
O4 C37A 1.470(6) . ?
O5 C42 1.465(5) . ?
O5 B3 1.375(5) . ?
O5 C42A 1.465(5) . ?
O6 C43 1.462(5) . ?
O6 B3 1.395(15) . ?
N1 C2 1.341(4) . ?
N1 C18 1.451(4) . ?
N2 C4 1.336(4) . ?
N2 C6 1.461(4) . ?
C1 C2 1.520(5) . ?
C3 C2 1.396(5) . ?
C3 C4 1.423(5) . ?
C4 C5 1.499(5) . ?
C6 C7 1.405(5) . ?
C6 C11 1.414(4) . ?
C7 C8 1.373(5) . ?
C7 C15 1.507(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.401(5) . ?
C11 C12 1.494(5) . ?
C12 C13 1.527(4) . ?
C12 C14 1.540(5) . ?
C15 C16 1.550(5) . ?
C15 C17 1.531(5) . ?
C18 C19 1.407(5) . ?
C18 C23 1.384(5) . ?
C19 C20 1.397(5) . ?
C19 C27 1.499(5) . ?
C20 C21 1.363(6) . ?
C21 C22 1.380(5) . ?
C22 C23 1.390(5) . ?
C23 C24 1.528(5) . ?
C24 C25 1.522(6) . ?
C24 C26 1.535(6) . ?
C27 C28 1.529(5) . ?
C27 C29 1.536(5) . ?
C30 C31 1.511(4) . ?
C31 C32 1.513(5) . ?
C32 C33 1.532(4) . ?
C33 C34 1.522(5) . ?
C33 C35 1.540(5) . ?
C36 C37 1.552(6) . ?
C36 C40 1.503(5) . ?
C36 C41 1.508(5) . ?
C36 C37A 1.551(6) . ?
C37 C38 1.533(5) . ?
C37 C39 1.536(5) . ?
C42 C43 1.467(8) . ?
C42 C46 1.536(5) . ?
C42 C47 1.541(5) . ?
C43 C44 1.537(5) . ?
C43 C45 1.546(5) . ?
B1 B2 1.724(6) . ?
B1 B3 1.722(6) . ?
B3 O6A 1.334(18) . ?
Mg2 O7 1.930(2) . ?
Mg2 O9 2.050(2) . ?
Mg2 N3 2.035(3) . ?
Mg2 N4 2.061(3) . ?
O7 C78 1.448(3) . ?
O7 B4 1.579(4) . ?
O8 C80 1.433(4) . ?
O8 B4 1.472(5) . ?
O9 C83 1.497(3) . ?
O9 B5 1.443(4) . ?
O10 C84 1.449(4) . ?
O10 B5 1.350(5) . ?
O11 C89 1.451(5) . ?
O11 B6 1.388(5) . ?
O11 C89A 1.450(4) . ?
O12 C90 1.451(4) . ?
O12 B6 1.383(5) . ?
O12 C90A 1.454(4) . ?
N3 C49 1.347(4) . ?
N3 C65 1.454(4) . ?
N4 C51 1.336(4) . ?
N4 C53 1.445(4) . ?
C48 C49 1.501(4) . ?
C49 C50 1.393(5) . ?
C50 C51 1.419(5) . ?
C51 C52 1.522(4) . ?
C53 C54 1.393(5) . ?
C53 C58 1.427(5) . ?
C54 C55 1.387(5) . ?
C54 C62 1.502(5) . ?
C55 C56 1.394(6) . ?
C56 C57 1.358(6) . ?
C57 C58 1.406(6) . ?
C58 C59 1.512(5) . ?
C59 C60 1.535(5) . ?
C59 C61 1.554(5) . ?
C62 C63 1.533(5) . ?
C62 C64 1.535(5) . ?
C65 C66 1.381(5) . ?
C65 C70 1.407(5) . ?
C66 C67 1.399(5) . ?
C66 C74 1.515(5) . ?
C67 C68 1.373(5) . ?
C68 C69 1.362(5) . ?
C69 C70 1.394(5) . ?
C70 C71 1.521(5) . ?
C71 C72 1.516(5) . ?
C71 C73 1.547(5) . ?
C74 C75 1.545(5) . ?
C74 C76 1.524(5) . ?
C77 C78 1.513(5) . ?
C78 C79 1.501(5) . ?
C79 C80 1.545(5) . ?
C80 C81 1.522(5) . ?
C80 C82 1.528(5) . ?
C83 C84 1.538(5) . ?
C83 C87 1.506(5) . ?
C83 C88 1.502(5) . ?
C84 C85 1.530(5) . ?
C84 C86 1.521(5) . ?
C89 C90 1.509(7) . ?
C89 C93 1.530(5) . ?
C89 C94 1.521(5) . ?
C90 C91 1.524(5) . ?
C90 C92 1.528(5) . ?
B4 B5 1.737(5) . ?
B4 B6 1.724(6) . ?
C47A C42A 1.540(5) . ?
C44A C43A 1.537(5) . ?
C43A C42A 1.469(8) . ?
C43A C45A 1.544(5) . ?
C43A O6A 1.463(5) . ?
C42A C46A 1.536(5) . ?
C92A C90A 1.531(4) . ?
C90A C91A 1.527(5) . ?
C90A C89A 1.513(7) . ?
C89A C94A 1.522(4) . ?
C89A C93A 1.531(5) . ?
C38A C37A 1.536(5) . ?
C39A C37A 1.532(5) . ?

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 O3 90.30(10) . . ?
O1 Mg1 N1 119.14(12) . . ?
O1 Mg1 N2 127.47(12) . . ?
N1 Mg1 O3 113.70(11) . . ?
N1 Mg1 N2 95.23(12) . . ?
N2 Mg1 O3 112.00(11) . . ?
C31 O1 Mg1 127.4(2) . . ?
C31 O1 B1 112.6(2) . . ?
B1 O1 Mg1 111.6(2) . . ?
C33 O2 B1 118.2(3) . . ?
C36 O3 Mg1 143.41(19) . . ?
B2 O3 Mg1 106.6(2) . . ?
B2 O3 C36 109.2(3) . . ?
B2 O4 C37 108.8(3) . . ?
B2 O4 C37A 112.6(3) . . ?
B3 O5 C42 107.6(6) . . ?
B3 O5 C42A 109.8(6) . . ?
B3 O6 C43 106.3(10) . . ?
C2 N1 Mg1 109.4(2) . . ?
C2 N1 C18 119.6(3) . . ?
C18 N1 Mg1 130.1(2) . . ?
C4 N2 Mg1 112.1(2) . . ?
C4 N2 C6 118.0(3) . . ?
C6 N2 Mg1 129.4(2) . . ?
C2 C3 C4 130.4(4) . . ?
N1 C2 C1 120.6(3) . . ?
N1 C2 C3 124.3(3) . . ?
C3 C2 C1 115.1(4) . . ?
N2 C4 C3 122.5(4) . . ?
N2 C4 C5 122.2(3) . . ?
C3 C4 C5 115.3(3) . . ?
C7 C6 N2 118.8(3) . . ?
C7 C6 C11 120.5(3) . . ?
C11 C6 N2 120.6(3) . . ?
C6 C7 C15 121.3(3) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 C15 119.4(4) . . ?
C7 C8 C9 121.6(4) . . ?
C10 C9 C8 119.5(4) . . ?
C9 C10 C11 121.3(4) . . ?
C6 C11 C12 123.9(3) . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C12 118.1(3) . . ?
C11 C12 C13 111.7(3) . . ?
C11 C12 C14 112.6(3) . . ?
C13 C12 C14 110.1(3) . . ?
C7 C15 C16 112.3(3) . . ?
C7 C15 C17 111.0(4) . . ?
C17 C15 C16 111.1(4) . . ?
C19 C18 N1 118.2(4) . . ?
C23 C18 N1 120.5(3) . . ?
C23 C18 C19 121.1(4) . . ?
C18 C19 C27 123.6(3) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C27 118.5(4) . . ?
C21 C20 C19 121.2(4) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C23 120.7(4) . . ?
C18 C23 C22 118.9(4) . . ?
C18 C23 C24 123.0(4) . . ?
C22 C23 C24 118.1(4) . . ?
C23 C24 C26 111.4(4) . . ?
C25 C24 C23 110.0(4) . . ?
C25 C24 C26 112.3(4) . . ?
C19 C27 C28 113.3(4) . . ?
C19 C27 C29 111.1(3) . . ?
C28 C27 C29 108.9(3) . . ?
O1 C31 C30 108.4(3) . . ?
O1 C31 C32 107.8(3) . . ?
C30 C31 C32 113.5(3) . . ?
C31 C32 C33 114.0(3) . . ?
O2 C33 C32 109.4(3) . . ?
O2 C33 C34 104.8(3) . . ?
O2 C33 C35 111.7(3) . . ?
C32 C33 C35 110.4(3) . . ?
C34 C33 C32 110.0(3) . . ?
C34 C33 C35 110.3(3) . . ?
O3 C36 C37 99.8(3) . . ?
O3 C36 C40 108.0(3) . . ?
O3 C36 C41 107.5(3) . . ?
O3 C36 C37A 103.7(3) . . ?
C40 C36 C37 110.9(4) . . ?
C40 C36 C41 108.7(3) . . ?
C40 C36 C37A 122.3(5) . . ?
C41 C36 C37 121.0(4) . . ?
C41 C36 C37A 105.8(5) . . ?
O4 C37 C36 104.1(4) . . ?
O4 C37 C38 106.2(6) . . ?
O4 C37 C39 107.6(6) . . ?
C38 C37 C36 114.0(6) . . ?
C38 C37 C39 109.8(6) . . ?
C39 C37 C36 114.5(6) . . ?
O5 C42 C43 101.0(8) . . ?
O5 C42 C46 103.0(12) . . ?
O5 C42 C47 109.3(12) . . ?
C43 C42 C46 122.3(15) . . ?
C43 C42 C47 110.5(11) . . ?
C46 C42 C47 109.5(17) . . ?
O6 C43 C42 101.5(9) . . ?
O6 C43 C44 106.4(10) . . ?
O6 C43 C45 112.6(11) . . ?
C42 C43 C44 113.5(9) . . ?
C42 C43 C45 110.9(11) . . ?
C44 C43 C45 111.5(9) . . ?
O1 B1 B2 103.7(3) . . ?
O1 B1 B3 111.8(3) . . ?
O2 B1 O1 106.3(3) . . ?
O2 B1 B2 111.4(3) . . ?
O2 B1 B3 116.0(3) . . ?
B3 B1 B2 106.9(3) . . ?
O3 B2 B1 119.9(3) . . ?
O4 B2 O3 110.2(3) . . ?
O4 B2 B1 129.6(3) . . ?
O5 B3 O6 108.2(6) . . ?
O5 B3 B1 127.7(3) . . ?
O6 B3 B1 122.9(6) . . ?
O6A B3 O5 107.7(8) . . ?
O6A B3 B1 124.6(8) . . ?
O7 Mg2 O9 90.22(10) . . ?
O7 Mg2 N3 123.41(11) . . ?
O7 Mg2 N4 123.82(12) . . ?
O9 Mg2 N4 112.99(11) . . ?
N3 Mg2 O9 111.97(11) . . ?
N3 Mg2 N4 95.23(12) . . ?
C78 O7 Mg2 129.7(2) . . ?
C78 O7 B4 110.6(2) . . ?
B4 O7 Mg2 113.46(17) . . ?
C80 O8 B4 117.5(3) . . ?
C83 O9 Mg2 143.62(19) . . ?
B5 O9 Mg2 106.8(2) . . ?
B5 O9 C83 108.1(3) . . ?
B5 O10 C84 110.2(3) . . ?
B6 O11 C89 103.7(7) . . ?
B6 O11 C89A 110.7(5) . . ?
B6 O12 C90 110.9(6) . . ?
B6 O12 C90A 108.1(5) . . ?
C49 N3 Mg2 111.3(2) . . ?
C49 N3 C65 116.5(3) . . ?
C65 N3 Mg2 131.5(2) . . ?
C51 N4 Mg2 112.4(2) . . ?
C51 N4 C53 117.8(3) . . ?
C53 N4 Mg2 129.2(2) . . ?
N3 C49 C48 120.0(3) . . ?
N3 C49 C50 123.1(3) . . ?
C50 C49 C48 116.8(3) . . ?
C49 C50 C51 131.8(3) . . ?
N4 C51 C50 123.0(3) . . ?
N4 C51 C52 121.2(3) . . ?
C50 C51 C52 115.8(3) . . ?
C54 C53 N4 121.5(3) . . ?
C54 C53 C58 121.2(4) . . ?
C58 C53 N4 117.3(4) . . ?
C53 C54 C62 123.5(4) . . ?
C55 C54 C53 118.1(4) . . ?
C55 C54 C62 118.4(4) . . ?
C54 C55 C56 122.2(5) . . ?
C57 C56 C55 119.1(5) . . ?
C56 C57 C58 122.3(5) . . ?
C53 C58 C59 121.6(4) . . ?
C57 C58 C53 117.2(4) . . ?
C57 C58 C59 121.2(4) . . ?
C58 C59 C60 113.0(4) . . ?
C58 C59 C61 109.4(3) . . ?
C60 C59 C61 110.2(3) . . ?
C54 C62 C63 112.8(4) . . ?
C54 C62 C64 111.5(3) . . ?
C63 C62 C64 109.2(3) . . ?
C66 C65 N3 121.1(3) . . ?
C66 C65 C70 120.3(3) . . ?
C70 C65 N3 118.6(3) . . ?
C65 C66 C67 118.9(4) . . ?
C65 C66 C74 123.1(3) . . ?
C67 C66 C74 118.0(4) . . ?
C68 C67 C66 121.3(4) . . ?
C69 C68 C67 119.4(4) . . ?
C68 C69 C70 121.6(4) . . ?
C65 C70 C71 122.8(4) . . ?
C69 C70 C65 118.4(4) . . ?
C69 C70 C71 118.7(4) . . ?
C70 C71 C73 110.7(4) . . ?
C72 C71 C70 110.9(3) . . ?
C72 C71 C73 109.4(3) . . ?
C66 C74 C75 111.9(3) . . ?
C66 C74 C76 111.3(3) . . ?
C76 C74 C75 110.6(3) . . ?
O7 C78 C77 108.9(3) . . ?
O7 C78 C79 108.1(3) . . ?
C79 C78 C77 113.3(3) . . ?
C78 C79 C80 113.9(3) . . ?
O8 C80 C79 109.2(3) . . ?
O8 C80 C81 106.0(3) . . ?
O8 C80 C82 111.6(3) . . ?
C81 C80 C79 109.4(3) . . ?
C81 C80 C82 108.4(3) . . ?
C82 C80 C79 112.0(3) . . ?
O9 C83 C84 100.8(2) . . ?
O9 C83 C87 107.7(3) . . ?
O9 C83 C88 109.3(3) . . ?
C87 C83 C84 113.8(3) . . ?
C88 C83 C84 115.9(3) . . ?
C88 C83 C87 108.8(3) . . ?
O10 C84 C83 104.0(3) . . ?
O10 C84 C85 105.8(3) . . ?
O10 C84 C86 109.6(3) . . ?
C85 C84 C83 112.8(3) . . ?
C86 C84 C83 114.6(3) . . ?
C86 C84 C85 109.4(3) . . ?
O11 C89 C90 106.7(9) . . ?
O11 C89 C93 112.7(10) . . ?
O11 C89 C94 100.3(10) . . ?
C90 C89 C93 112.9(13) . . ?
C90 C89 C94 118.0(11) . . ?
C94 C89 C93 105.7(10) . . ?
O12 C90 C89 96.8(9) . . ?
O12 C90 C91 110.3(10) . . ?
O12 C90 C92 108.9(13) . . ?
C89 C90 C91 124.4(11) . . ?
C89 C90 C92 124.7(14) . . ?
C91 C90 C92 91.5(9) . . ?
O7 B4 B5 103.2(3) . . ?
O7 B4 B6 111.8(3) . . ?
O8 B4 O7 106.6(3) . . ?
O8 B4 B5 111.6(3) . . ?
O8 B4 B6 117.0(3) . . ?
B6 B4 B5 105.8(3) . . ?
O9 B5 B4 119.3(3) . . ?
O10 B5 O9 108.9(3) . . ?
O10 B5 B4 131.3(3) . . ?
O11 B6 B4 121.0(3) . . ?
O12 B6 O11 109.4(3) . . ?
O12 B6 B4 129.5(4) . . ?
C44A C43A C45A 105.7(10) . . ?
C42A C43A C44A 122.7(12) . . ?
C42A C43A C45A 112.3(12) . . ?
O6A C43A C44A 108.9(13) . . ?
O6A C43A C42A 102.1(11) . . ?
O6A C43A C45A 103.5(13) . . ?
O5 C42A C47A 109.8(9) . . ?
O5 C42A C43A 103.4(7) . . ?
O5 C42A C46A 110.0(13) . . ?
C43A C42A C47A 105.8(11) . . ?
C43A C42A C46A 116.1(12) . . ?
C46A C42A C47A 111.4(15) . . ?
B3 O6A C43A 111.2(12) . . ?
O12 C90A C92A 104.8(11) . . ?
O12 C90A C91A 106.3(9) . . ?
O12 C90A C89A 105.5(7) . . ?
C91A C90A C92A 126.7(9) . . ?
C89A C90A C92A 102.5(12) . . ?
C89A C90A C91A 109.4(10) . . ?
O11 C89A C90A 102.3(7) . . ?
O11 C89A C94A 112.8(9) . . ?
O11 C89A C93A 102.4(9) . . ?
C90A C89A C94A 115.7(9) . . ?
C90A C89A C93A 116.2(11) . . ?
C94A C89A C93A 106.7(8) . . ?
O4 C37A C36 104.1(4) . . ?
O4 C37A C38A 108.8(7) . . ?
O4 C37A C39A 105.7(8) . . ?
C38A C37A C36 115.1(7) . . ?
C39A C37A C36 111.6(7) . . ?
C39A C37A C38A 110.8(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.171 0.250 -0.921 4566.6 1024.4 ?
2 -0.142 0.750 -0.392 4566.6 1024.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
#===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_s17msh60
_database_code_depnum_ccdc_archive 'CCDC 1824656'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_audit_creation_date             2017-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C42 H63 B Mg N4 O2)'
_chemical_formula_sum            'C84 H126 B2 Mg2 N8 O4'
_chemical_formula_weight         1382.16
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless block'
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                   23.0365(7)
_cell_length_b                   19.3651(4)
_cell_length_c                   21.5333(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.442(4)
_cell_angle_gamma                90
_cell_volume                     8601.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13897
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8740
_cell_measurement_theta_min      4.2890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.986
_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    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.073
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.536
_diffrn_reflns_theta_min         3.130
_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 0.987
_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                11773
_reflns_number_total             17110
_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         0.597
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         17110
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.029
_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)+(0.0768P)²+2.2694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          
;
The asymmetric unit in s17msh60 contains 2 molecules of the magnesium complex. 
Disorder modelling was necessary in the region of the Bhex ligands in order to 
secure a chemically sensible refinement. In particular, the atoms in the ligand 
based on B1 (with the exceptions of O2 and C40) were seen to be disordered in 
a 55:45 ratio, while those in the moiety based on B2 (O3 excepted) were split 
over 2 positions in a 50:50 ratio. O-B, B-C and chemically equivalent C-C bond 
lengths were restrained to being similar for fractional occupancy atoms in the 
final least-squares run. ADP restraints were also included in disordered 
regions to assist convergence.
;

_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 0.17249(3) 0.65755(3) 0.39473(3) 0.03432(16) Uani 1 1 d . . . . .
O2 O 0.15278(11) 0.69802(10) 0.52493(9) 0.0645(5) Uani 1 1 d D . . . .
O1A O 0.2280(4) 0.6055(4) 0.5604(3) 0.065(2) Uani 0.45 1 d D U P A 2
N1 N 0.22434(8) 0.61958(8) 0.34375(9) 0.0349(4) Uani 1 1 d . . . . .
N2 N 0.08735(8) 0.61408(9) 0.32099(9) 0.0366(4) Uani 1 1 d . . . . .
N3 N 0.16628(8) 0.76585(9) 0.37238(9) 0.0356(4) Uani 1 1 d . . . . .
N4 N 0.15330(9) 0.97934(9) 0.33526(10) 0.0435(4) Uani 1 1 d . . . . .
C1 C 0.23654(12) 0.57750(14) 0.24186(13) 0.0507(6) Uani 1 1 d . . . . .
H1A H 0.2670 0.6132 0.2458 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.2087 0.5687 0.1937 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.2596 0.5361 0.2634 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.19597(11) 0.60050(11) 0.27760(12) 0.0392(5) Uani 1 1 d . . . . .
C3 C 0.12836(11) 0.59707(12) 0.23690(12) 0.0430(5) Uani 1 1 d . . . . .
H3 H 0.1147 0.5934 0.1894 0.052 Uiso 1 1 calc R . . . .
C4 C 0.07853(11) 0.59838(12) 0.25745(11) 0.0407(5) Uani 1 1 d . . . . .
C5 C 0.01160(12) 0.57873(16) 0.20135(13) 0.0573(7) Uani 1 1 d . . . . .
H5A H -0.0086 0.5472 0.2202 0.086 Uiso 1 1 calc GR . . . .
H5B H 0.0158 0.5571 0.1634 0.086 Uiso 1 1 calc GR . . . .
H5C H -0.0146 0.6195 0.1851 0.086 Uiso 1 1 calc GR . . . .
C6 C 0.03573(11) 0.60604(12) 0.34039(11) 0.0403(5) Uani 1 1 d . . . . .
C7 C -0.00940(11) 0.65891(13) 0.32857(13) 0.0487(6) Uani 1 1 d . . . . .
C8 C -0.05580(13) 0.65081(15) 0.35298(15) 0.0593(7) Uani 1 1 d . . . . .
H8 H -0.0863 0.6854 0.3448 0.071 Uiso 1 1 calc R . . . .
C9 C -0.05736(15) 0.59260(17) 0.38902(15) 0.0656(8) Uani 1 1 d . . . . .
H9 H -0.0886 0.5881 0.4050 0.079 Uiso 1 1 calc R . . . .
C10 C -0.01262(14) 0.54142(16) 0.40105(14) 0.0595(7) Uani 1 1 d . . . . .
H10 H -0.0138 0.5024 0.4256 0.071 Uiso 1 1 calc R . . . .
C11 C 0.03470(12) 0.54620(13) 0.37752(12) 0.0470(6) Uani 1 1 d . . . . .
C12 C 0.08295(14) 0.48852(13) 0.39061(14) 0.0562(6) Uani 1 1 d . . . . .
H12 H 0.1209 0.5088 0.3883 0.067 Uiso 1 1 calc R . . . .
C13 C 0.1065(2) 0.4556(2) 0.46164(19) 0.0941(12) Uani 1 1 d . . . . .
H13A H 0.1237 0.4907 0.4967 0.141 Uiso 1 1 calc GR . . . .
H13B H 0.1397 0.4225 0.4682 0.141 Uiso 1 1 calc GR . . . .
H13C H 0.0709 0.4330 0.4649 0.141 Uiso 1 1 calc GR . . . .
C14 C 0.0566(2) 0.43381(19) 0.3348(2) 0.1031(14) Uani 1 1 d . . . . .
H14A H 0.0200 0.4116 0.3365 0.155 Uiso 1 1 calc GR . . . .
H14B H 0.0897 0.4002 0.3424 0.155 Uiso 1 1 calc GR . . . .
H14C H 0.0433 0.4549 0.2902 0.155 Uiso 1 1 calc GR . . . .
C15 C -0.00762(13) 0.72538(14) 0.29210(17) 0.0620(7) Uani 1 1 d . . . . .
H15 H 0.0267 0.7209 0.2772 0.074 Uiso 1 1 calc R . . . .
C16 C -0.07181(15) 0.73891(18) 0.2271(2) 0.0860(11) Uani 1 1 d . . . . .
H16A H -0.0834 0.6989 0.1978 0.129 Uiso 1 1 calc GR . . . .
H16B H -0.0667 0.7777 0.2023 0.129 Uiso 1 1 calc GR . . . .
H16C H -0.1054 0.7486 0.2408 0.129 Uiso 1 1 calc GR . . . .
C17 C 0.01002(16) 0.78614(16) 0.3429(2) 0.0885(12) Uani 1 1 d . . . . .
H17A H -0.0235 0.7926 0.3572 0.133 Uiso 1 1 calc GR . . . .
H17B H 0.0144 0.8273 0.3205 0.133 Uiso 1 1 calc GR . . . .
H17C H 0.0503 0.7766 0.3827 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.29354(10) 0.61259(11) 0.38245(11) 0.0381(5) Uani 1 1 d . . . . .
C19 C 0.33598(11) 0.66106(11) 0.37608(12) 0.0420(5) Uani 1 1 d . . . . .
C20 C 0.40272(12) 0.65211(13) 0.41660(13) 0.0501(6) Uani 1 1 d . . . . .
H20 H 0.4314 0.6837 0.4128 0.060 Uiso 1 1 calc R . . . .
C21 C 0.42686(12) 0.59768(15) 0.46190(13) 0.0562(7) Uani 1 1 d . . . . .
H21 H 0.4714 0.5921 0.4877 0.067 Uiso 1 1 calc R . . . .
C22 C 0.38461(13) 0.55129(14) 0.46881(13) 0.0556(7) Uani 1 1 d . . . . .
H22 H 0.4011 0.5147 0.4998 0.067 Uiso 1 1 calc R . . . .
C23 C 0.31777(12) 0.55810(12) 0.43042(12) 0.0458(5) Uani 1 1 d . . . . .
C24 C 0.27208(14) 0.50729(13) 0.43955(15) 0.0555(6) Uani 1 1 d . . . . .
H24 H 0.2336 0.5335 0.4338 0.067 Uiso 1 1 calc R . . . .
C25 C 0.30016(18) 0.47496(16) 0.51207(17) 0.0739(9) Uani 1 1 d . . . . .
H25A H 0.3351 0.4445 0.5179 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.2669 0.4493 0.5173 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.3160 0.5108 0.5464 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.24911(15) 0.45228(14) 0.38356(17) 0.0688(8) Uani 1 1 d . . . . .
H26A H 0.2258 0.4737 0.3390 0.103 Uiso 1 1 calc GR . . . .
H26B H 0.2211 0.4205 0.3915 0.103 Uiso 1 1 calc GR . . . .
H26C H 0.2859 0.4279 0.3848 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.31236(11) 0.72354(12) 0.32912(15) 0.0504(6) Uani 1 1 d . . . . .
H27 H 0.2659 0.7176 0.2992 0.061 Uiso 1 1 calc R . . . .
C28 C 0.34639(14) 0.73183(16) 0.28232(18) 0.0689(8) Uani 1 1 d . . . . .
H28A H 0.3920 0.7382 0.3105 0.103 Uiso 1 1 calc GR . . . .
H28B H 0.3290 0.7713 0.2528 0.103 Uiso 1 1 calc GR . . . .
H28C H 0.3394 0.6912 0.2544 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.32130(14) 0.78859(14) 0.3724(2) 0.0786(11) Uani 1 1 d . . . . .
H29A H 0.2997 0.7829 0.4013 0.118 Uiso 1 1 calc GR . . . .
H29B H 0.3031 0.8274 0.3422 0.118 Uiso 1 1 calc GR . . . .
H29C H 0.3667 0.7964 0.4010 0.118 Uiso 1 1 calc GR . . . .
C30 C 0.14873(10) 0.79265(11) 0.30885(11) 0.0383(5) Uani 1 1 d . . . . .
H30 H 0.1396 0.7620 0.2724 0.046 Uiso 1 1 calc R . . . .
C31 C 0.14333(10) 0.86177(11) 0.29394(11) 0.0384(5) Uani 1 1 d . . . . .
H31 H 0.1306 0.8766 0.2486 0.046 Uiso 1 1 calc R . . . .
C32 C 0.15712(10) 0.91062(11) 0.34746(11) 0.0361(4) Uani 1 1 d . . . . .
C33 C 0.17509(10) 0.88293(11) 0.41388(11) 0.0380(5) Uani 1 1 d . . . . .
H33 H 0.1846 0.9122 0.4514 0.046 Uiso 1 1 calc R . . . .
C34 C 0.17851(11) 0.81282(11) 0.42315(11) 0.0387(5) Uani 1 1 d . . . . .
H34 H 0.1901 0.7963 0.4677 0.046 Uiso 1 1 calc R . . . .
C35 C 0.13413(13) 1.00546(13) 0.26570(13) 0.0521(6) Uani 1 1 d . . . . .
H35A H 0.1656 0.9919 0.2502 0.078 Uiso 1 1 calc GR . . . .
H35B H 0.1316 1.0549 0.2659 0.078 Uiso 1 1 calc GR . . . .
H35C H 0.0925 0.9869 0.2349 0.078 Uiso 1 1 calc GR . . . .
C36 C 0.16747(12) 1.02920(12) 0.39063(14) 0.0490(6) Uani 1 1 d . . . . .
H36A H 0.1351 1.0260 0.4072 0.073 Uiso 1 1 calc GR . . . .
H36B H 0.1673 1.0749 0.3733 0.073 Uiso 1 1 calc GR . . . .
H36C H 0.2094 1.0196 0.4280 0.073 Uiso 1 1 calc GR . . . .
C40 C 0.14436(16) 0.69792(16) 0.58787(14) 0.0750(8) Uani 1 1 d D U . . .
C37A C 0.2532(7) 0.5330(5) 0.6560(6) 0.096(3) Uani 0.45 1 d D U P A 2
H37A H 0.2228 0.5014 0.6234 0.144 Uiso 0.45 1 calc GR . P A 2
H37B H 0.2533 0.5274 0.7004 0.144 Uiso 0.45 1 calc GR . P A 2
H37C H 0.2958 0.5238 0.6603 0.144 Uiso 0.45 1 calc GR . P A 2
C38A C 0.2333(4) 0.6086(5) 0.6300(5) 0.084(2) Uani 0.45 1 d D U P A 2
H38A H 0.2671 0.6413 0.6587 0.100 Uiso 0.45 1 calc R . P A 2
C39A C 0.1682(4) 0.6295(3) 0.6249(4) 0.090(2) Uani 0.45 1 d D U P A 2
H39A H 0.1714 0.6328 0.6712 0.108 Uiso 0.45 1 calc R . P A 2
H39B H 0.1368 0.5939 0.6002 0.108 Uiso 0.45 1 calc R . P A 2
C41A C 0.1799(4) 0.7622(3) 0.6292(4) 0.078(2) Uani 0.45 1 d D U P A 2
H41A H 0.2258 0.7562 0.6459 0.117 Uiso 0.45 1 calc GR . P A 2
H41B H 0.1701 0.7684 0.6678 0.117 Uiso 0.45 1 calc GR . P A 2
H41C H 0.1659 0.8021 0.5997 0.117 Uiso 0.45 1 calc GR . P A 2
C42A C 0.0706(3) 0.7031(6) 0.5623(7) 0.108(3) Uani 0.45 1 d D U P A 2
H42A H 0.0612 0.7050 0.6014 0.162 Uiso 0.45 1 calc GR . P A 2
H42B H 0.0499 0.6635 0.5345 0.162 Uiso 0.45 1 calc GR . P A 2
H42C H 0.0547 0.7442 0.5349 0.162 Uiso 0.45 1 calc GR . P A 2
B1 B 0.18619(13) 0.64813(12) 0.50781(13) 0.0467(6) Uani 1 1 d D . . . .
Mg2 Mg 0.34017(3) 1.07951(4) 0.59413(4) 0.03420(16) Uani 1 1 d . . . . .
O3 O 0.19280(10) 1.02717(13) 0.56178(16) 0.0946(8) Uani 1 1 d D . . . .
N5 N 0.41699(8) 1.12305(9) 0.68002(9) 0.0362(4) Uani 1 1 d . . . . .
N6 N 0.37564(8) 1.12236(8) 0.52844(9) 0.0321(4) Uani 1 1 d . . . . .
N7 N 0.36325(9) 0.97188(9) 0.59670(9) 0.0383(4) Uani 1 1 d . . . . .
N8 N 0.39824(10) 0.75991(10) 0.58891(10) 0.0473(5) Uani 1 1 d . . . . .
C43 C 0.53232(12) 1.15267(15) 0.74829(13) 0.0545(6) Uani 1 1 d . . . . .
H43A H 0.5287 1.1986 0.7630 0.082 Uiso 1 1 calc GR . . . .
H43B H 0.5708 1.1492 0.7417 0.082 Uiso 1 1 calc GR . . . .
H43C H 0.5348 1.1202 0.7831 0.082 Uiso 1 1 calc GR . . . .
C44 C 0.47354(10) 1.13676(11) 0.68078(11) 0.0374(5) Uani 1 1 d . . . . .
C45 C 0.48336(10) 1.13983(11) 0.62120(12) 0.0386(5) Uani 1 1 d . . . . .
H45 H 0.5265 1.1418 0.6292 0.046 Uiso 1 1 calc R . . . .
C46 C 0.43752(10) 1.14031(10) 0.55096(11) 0.0351(4) Uani 1 1 d . . . . .
C47 C 0.46294(12) 1.16571(14) 0.50090(13) 0.0498(6) Uani 1 1 d . . . . .
H47A H 0.4637 1.1281 0.4722 0.075 Uiso 1 1 calc GR . . . .
H47B H 0.5060 1.1835 0.5266 0.075 Uiso 1 1 calc GR . . . .
H47C H 0.4351 1.2016 0.4722 0.075 Uiso 1 1 calc GR . . . .
C48 C 0.33257(10) 1.13240(10) 0.45644(11) 0.0347(4) Uani 1 1 d . . . . .
C49 C 0.28869(11) 1.18819(11) 0.43787(12) 0.0406(5) Uani 1 1 d . . . . .
C50 C 0.24749(12) 1.19903(13) 0.36836(13) 0.0488(6) Uani 1 1 d . . . . .
H50 H 0.2189 1.2361 0.3556 0.059 Uiso 1 1 calc R . . . .
C51 C 0.24812(12) 1.15569(13) 0.31766(13) 0.0496(6) Uani 1 1 d . . . . .
H51 H 0.2209 1.1643 0.2711 0.060 Uiso 1 1 calc R . . . .
C52 C 0.28937(11) 1.09968(13) 0.33653(12) 0.0457(5) Uani 1 1 d . . . . .
H52 H 0.2886 1.0698 0.3024 0.055 Uiso 1 1 calc R . . . .
C53 C 0.33212(10) 1.08678(11) 0.40554(11) 0.0380(5) Uani 1 1 d . . . . .
C54 C 0.37431(11) 1.02316(12) 0.42411(13) 0.0455(5) Uani 1 1 d . . . . .
H54 H 0.4079 1.0285 0.4719 0.055 Uiso 1 1 calc R . . . .
C55 C 0.40831(15) 1.01281(18) 0.37773(17) 0.0715(9) Uani 1 1 d . . . . .
H55A H 0.3768 1.0008 0.3317 0.107 Uiso 1 1 calc GR . . . .
H55B H 0.4397 0.9764 0.3963 0.107 Uiso 1 1 calc GR . . . .
H55C H 0.4298 1.0548 0.3761 0.107 Uiso 1 1 calc GR . . . .
C56 C 0.33425(13) 0.95932(12) 0.42153(15) 0.0569(7) Uani 1 1 d . . . . .
H56A H 0.3135 0.9663 0.4510 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.3622 0.9198 0.4372 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.3019 0.9519 0.3748 0.085 Uiso 1 1 calc GR . . . .
C57 C 0.28728(13) 1.23612(12) 0.49352(13) 0.0490(6) Uani 1 1 d . . . . .
H57 H 0.2958 1.2076 0.5343 0.059 Uiso 1 1 calc R . . . .
C58 C 0.22160(16) 1.27057(16) 0.47210(18) 0.0729(9) Uani 1 1 d . . . . .
H58A H 0.2124 1.3007 0.4334 0.109 Uiso 1 1 calc GR . . . .
H58B H 0.2225 1.2969 0.5103 0.109 Uiso 1 1 calc GR . . . .
H58C H 0.1885 1.2358 0.4591 0.109 Uiso 1 1 calc GR . . . .
C59 C 0.34166(16) 1.28975(13) 0.51565(16) 0.0624(7) Uani 1 1 d . . . . .
H59A H 0.3828 1.2666 0.5330 0.094 Uiso 1 1 calc GR . . . .
H59B H 0.3405 1.3186 0.5514 0.094 Uiso 1 1 calc GR . . . .
H59C H 0.3358 1.3177 0.4765 0.094 Uiso 1 1 calc GR . . . .
C60 C 0.40944(11) 1.13433(13) 0.74206(12) 0.0436(5) Uani 1 1 d . . . . .
C61 C 0.38421(12) 1.19810(15) 0.75017(13) 0.0523(6) Uani 1 1 d . . . . .
C62 C 0.37321(14) 1.20723(18) 0.80872(15) 0.0651(8) Uani 1 1 d . . . . .
H62 H 0.3565 1.2489 0.8151 0.078 Uiso 1 1 calc R . . . .
C63 C 0.38685(15) 1.15530(19) 0.85659(16) 0.0724(9) Uani 1 1 d . . . . .
H63 H 0.3792 1.1622 0.8950 0.087 Uiso 1 1 calc R . . . .
C64 C 0.41171(14) 1.09333(17) 0.84852(14) 0.0639(8) Uani 1 1 d . . . . .
H64 H 0.4205 1.0588 0.8815 0.077 Uiso 1 1 calc R . . . .
C65 C 0.42395(12) 1.08136(14) 0.79136(13) 0.0502(6) Uani 1 1 d . . . . .
C66 C 0.45076(13) 1.01270(14) 0.78323(13) 0.0554(7) Uani 1 1 d . . . . .
H66 H 0.4604 1.0161 0.7434 0.066 Uiso 1 1 calc R . . . .
C67 C 0.51355(16) 0.99324(18) 0.84686(16) 0.0762(9) Uani 1 1 d . . . . .
H67A H 0.5449 1.0294 0.8565 0.114 Uiso 1 1 calc GR . . . .
H67B H 0.5303 0.9510 0.8378 0.114 Uiso 1 1 calc GR . . . .
H67C H 0.5048 0.9870 0.8861 0.114 Uiso 1 1 calc GR . . . .
C68 C 0.40039(17) 0.95524(17) 0.76813(16) 0.0749(9) Uani 1 1 d . . . . .
H68A H 0.3924 0.9487 0.8079 0.112 Uiso 1 1 calc GR . . . .
H68B H 0.4165 0.9131 0.7582 0.112 Uiso 1 1 calc GR . . . .
H68C H 0.3607 0.9680 0.7289 0.112 Uiso 1 1 calc GR . . . .
C69 C 0.37013(14) 1.25677(15) 0.69857(15) 0.0591(7) Uani 1 1 d . . . . .
H69 H 0.3729 1.2380 0.6577 0.071 Uiso 1 1 calc R . . . .
C70 C 0.30264(18) 1.2871(2) 0.67442(19) 0.0899(11) Uani 1 1 d . . . . .
H70A H 0.2710 1.2508 0.6571 0.135 Uiso 1 1 calc GR . . . .
H70B H 0.2946 1.3201 0.6382 0.135 Uiso 1 1 calc GR . . . .
H70C H 0.2997 1.3095 0.7127 0.135 Uiso 1 1 calc GR . . . .
C71 C 0.4203(2) 1.3141(2) 0.7278(2) 0.1205(18) Uani 1 1 d . . . . .
H71A H 0.4213 1.3309 0.7703 0.181 Uiso 1 1 calc GR . . . .
H71B H 0.4089 1.3512 0.6949 0.181 Uiso 1 1 calc GR . . . .
H71C H 0.4622 1.2964 0.7367 0.181 Uiso 1 1 calc GR . . . .
C72 C 0.31847(11) 0.92331(12) 0.58885(12) 0.0415(5) Uani 1 1 d . . . . .
H72 H 0.2785 0.9382 0.5846 0.050 Uiso 1 1 calc R . . . .
C73 C 0.32782(11) 0.85378(11) 0.58673(12) 0.0420(5) Uani 1 1 d . . . . .
H73 H 0.2948 0.8232 0.5815 0.050 Uiso 1 1 calc R . . . .
C74 C 0.38731(11) 0.82818(11) 0.59241(11) 0.0392(5) Uani 1 1 d . . . . .
C75 C 0.43445(11) 0.87883(11) 0.60201(12) 0.0413(5) Uani 1 1 d . . . . .
H75 H 0.4752 0.8657 0.6072 0.050 Uiso 1 1 calc R . . . .
C76 C 0.42051(11) 0.94722(12) 0.60376(12) 0.0411(5) Uani 1 1 d . . . . .
H76 H 0.4530 0.9790 0.6103 0.049 Uiso 1 1 calc R . . . .
C77 C 0.45817(13) 0.73551(12) 0.59027(13) 0.0508(6) Uani 1 1 d . . . . .
H77A H 0.4596 0.7483 0.5479 0.076 Uiso 1 1 calc GR . . . .
H77B H 0.4604 0.6862 0.5949 0.076 Uiso 1 1 calc GR . . . .
H77C H 0.4942 0.7559 0.6289 0.076 Uiso 1 1 calc GR . . . .
C78 C 0.34636(14) 0.70969(13) 0.57277(16) 0.0611(7) Uani 1 1 d . . . . .
H78A H 0.3308 0.7120 0.6074 0.092 Uiso 1 1 calc GR . . . .
H78B H 0.3626 0.6642 0.5722 0.092 Uiso 1 1 calc GR . . . .
H78C H 0.3115 0.7199 0.5281 0.092 Uiso 1 1 calc GR . . . .
B2 B 0.23430(14) 1.08368(13) 0.57926(16) 0.0526(7) Uani 1 1 d D . . . .
O1 O 0.2076(4) 0.5919(3) 0.5522(3) 0.071(2) Uani 0.55 1 d D U P A 1
O4A O 0.2134(5) 1.1368(4) 0.6074(5) 0.095(3) Uani 0.5 1 d D U P B 3
O4 O 0.2047(5) 1.1465(3) 0.5777(5) 0.096(3) Uani 0.5 1 d D U P B 4
C83 C 0.1157(6) 1.2213(5) 0.5532(9) 0.132(5) Uani 0.5 1 d D . P B 4
H83A H 0.1055 1.2205 0.5049 0.199 Uiso 0.5 1 calc GR . P B 4
H83B H 0.1460 1.2579 0.5758 0.199 Uiso 0.5 1 calc GR . P B 4
H83C H 0.0768 1.2290 0.5582 0.199 Uiso 0.5 1 calc GR . P B 4
C81 C 0.1003(3) 1.0941(3) 0.5456(4) 0.0708(15) Uani 0.5 1 d D U P B 4
H81A H 0.0891 1.0988 0.4967 0.085 Uiso 0.5 1 calc R . P B 4
H81B H 0.0607 1.0962 0.5510 0.085 Uiso 0.5 1 calc R . P B 4
C79 C 0.0962(7) 0.9661(5) 0.5232(7) 0.077(3) Uani 0.5 1 d D U P B 4
H79A H 0.0901 0.9765 0.4770 0.116 Uiso 0.5 1 calc GR . P B 4
H79B H 0.0547 0.9613 0.5232 0.116 Uiso 0.5 1 calc GR . P B 4
H79C H 0.1200 0.9238 0.5385 0.116 Uiso 0.5 1 calc GR . P B 4
C81A C 0.1238(3) 1.0680(3) 0.6052(4) 0.0839(19) Uani 0.5 1 d D U P B 3
H81C H 0.0799 1.0712 0.6000 0.101 Uiso 0.5 1 calc R . P B 3
H81D H 0.1491 1.0401 0.6458 0.101 Uiso 0.5 1 calc R . P B 3
C83A C 0.1105(7) 1.1917(6) 0.5582(8) 0.120(4) Uani 0.5 1 d D U P B 3
H83D H 0.1003 1.1738 0.5129 0.180 Uiso 0.5 1 calc GR . P B 3
H83E H 0.1335 1.2346 0.5648 0.180 Uiso 0.5 1 calc GR . P B 3
H83F H 0.0711 1.1993 0.5622 0.180 Uiso 0.5 1 calc GR . P B 3
C80A C 0.1237(2) 1.0352(5) 0.5412(4) 0.089(3) Uani 0.5 1 d D U P B 3
H80A H 0.1005 1.0621 0.4986 0.107 Uiso 0.5 1 calc R . P B 3
C37 C 0.2703(5) 0.5575(5) 0.6744(5) 0.103(3) Uani 0.55 1 d D U P A 1
H37D H 0.2702 0.5082 0.6697 0.155 Uiso 0.55 1 calc GR . P A 1
H37E H 0.2748 0.5691 0.7197 0.155 Uiso 0.55 1 calc GR . P A 1
H37F H 0.3058 0.5768 0.6683 0.155 Uiso 0.55 1 calc GR . P A 1
C82A C 0.1532(4) 1.1395(4) 0.6137(5) 0.100(3) Uani 0.5 1 d D U P B 3
C38 C 0.2051(3) 0.5876(3) 0.6181(3) 0.0748(19) Uani 0.55 1 d D U P A 1
H38 H 0.1684 0.5591 0.6140 0.090 Uiso 0.55 1 calc R . P A 1
C84A C 0.1763(6) 1.1617(7) 0.6896(6) 0.106(3) Uani 0.5 1 d D U P B 3
H84A H 0.1931 1.2079 0.6957 0.160 Uiso 0.5 1 calc GR . P B 3
H84B H 0.2097 1.1310 0.7195 0.160 Uiso 0.5 1 calc GR . P B 3
H84C H 0.1404 1.1603 0.7009 0.160 Uiso 0.5 1 calc GR . P B 3
C39 C 0.2007(2) 0.6591(3) 0.6438(2) 0.0705(16) Uani 0.55 1 d D U P A 1
H39C H 0.2407 0.6840 0.6554 0.085 Uiso 0.55 1 calc R . P A 1
H39D H 0.1943 0.6558 0.6853 0.085 Uiso 0.55 1 calc R . P A 1
C80 C 0.1347(3) 1.0259(3) 0.5730(5) 0.075(2) Uani 0.5 1 d D U P B 4
H80 H 0.1441 1.0172 0.6214 0.090 Uiso 0.5 1 calc R . P B 4
C41 C 0.1423(5) 0.7748(3) 0.6049(5) 0.104(2) Uani 0.55 1 d D U P A 1
H41D H 0.1824 0.7964 0.6126 0.155 Uiso 0.55 1 calc GR . P A 1
H41E H 0.1360 0.7789 0.6459 0.155 Uiso 0.55 1 calc GR . P A 1
H41F H 0.1071 0.7970 0.5667 0.155 Uiso 0.55 1 calc GR . P A 1
C82 C 0.1459(4) 1.1517(4) 0.5866(5) 0.096(2) Uani 0.5 1 d D U P B 4
C42 C 0.0778(3) 0.6660(4) 0.5704(5) 0.0781(19) Uani 0.55 1 d D U P A 1
H42D H 0.0452 0.6889 0.5306 0.117 Uiso 0.55 1 calc GR . P A 1
H42E H 0.0683 0.6714 0.6092 0.117 Uiso 0.55 1 calc GR . P A 1
H42F H 0.0785 0.6178 0.5604 0.117 Uiso 0.55 1 calc GR . P A 1
C79A C 0.0954(9) 0.9617(7) 0.5389(8) 0.096(4) Uani 0.5 1 d D U P B 3
H79D H 0.0845 0.9410 0.4946 0.144 Uiso 0.5 1 calc GR . P B 3
H79E H 0.0571 0.9651 0.5460 0.144 Uiso 0.5 1 calc GR . P B 3
H79F H 0.1270 0.9337 0.5748 0.144 Uiso 0.5 1 calc GR . P B 3
C84 C 0.1602(7) 1.1472(8) 0.6636(5) 0.115(4) Uani 0.5 1 d D U P B 4
H84D H 0.1201 1.1476 0.6671 0.172 Uiso 0.5 1 calc GR . P B 4
H84E H 0.1862 1.1860 0.6883 0.172 Uiso 0.5 1 calc GR . P B 4
H84F H 0.1832 1.1052 0.6832 0.172 Uiso 0.5 1 calc GR . P B 4


_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 2.0832(19) . ?
Mg1 N2 2.0744(19) . ?
Mg1 N3 2.1422(18) . ?
Mg1 B1 2.319(3) . ?
O2 C40 1.452(3) . ?
O2 B1 1.384(3) . ?
O1A C38A 1.450(4) . ?
O1A B1 1.386(4) . ?
N1 C2 1.328(3) . ?
N1 C18 1.439(3) . ?
N2 C4 1.326(3) . ?
N2 C6 1.434(3) . ?
N3 C30 1.346(3) . ?
N3 C34 1.352(3) . ?
N4 C32 1.352(3) . ?
N4 C35 1.451(3) . ?
N4 C36 1.454(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.524(3) . ?
C6 C7 1.399(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.394(3) . ?
C7 C15 1.518(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.511(4) . ?
C12 C13 1.517(4) . ?
C12 C14 1.511(4) . ?
C15 C16 1.539(4) . ?
C15 C17 1.533(4) . ?
C18 C19 1.405(3) . ?
C18 C23 1.407(3) . ?
C19 C20 1.400(3) . ?
C19 C27 1.514(3) . ?
C20 C21 1.374(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.392(3) . ?
C23 C24 1.516(4) . ?
C24 C25 1.533(4) . ?
C24 C26 1.517(4) . ?
C27 C28 1.536(4) . ?
C27 C29 1.526(4) . ?
C30 C31 1.369(3) . ?
C31 C32 1.413(3) . ?
C32 C33 1.406(3) . ?
C33 C34 1.369(3) . ?
C40 C39A 1.518(4) . ?
C40 C41A 1.537(4) . ?
C40 C42A 1.538(4) . ?
C40 C39 1.519(4) . ?
C40 C41 1.538(4) . ?
C40 C42 1.536(4) . ?
C37A C38A 1.561(6) . ?
C38A C39A 1.509(4) . ?
B1 O1 1.386(3) . ?
Mg2 N5 2.0852(19) . ?
Mg2 N6 2.0944(18) . ?
Mg2 N7 2.1456(19) . ?
Mg2 B2 2.315(3) . ?
O3 B2 1.390(3) . ?
O3 C80A 1.458(4) . ?
O3 C80 1.462(4) . ?
N5 C44 1.323(3) . ?
N5 C60 1.439(3) . ?
N6 C46 1.331(3) . ?
N6 C48 1.434(3) . ?
N7 C72 1.350(3) . ?
N7 C76 1.346(3) . ?
N8 C74 1.354(3) . ?
N8 C77 1.447(3) . ?
N8 C78 1.458(3) . ?
C43 C44 1.513(3) . ?
C44 C45 1.400(3) . ?
C45 C46 1.407(3) . ?
C46 C47 1.519(3) . ?
C48 C49 1.410(3) . ?
C48 C53 1.404(3) . ?
C49 C50 1.386(3) . ?
C49 C57 1.528(3) . ?
C50 C51 1.382(4) . ?
C51 C52 1.379(4) . ?
C52 C53 1.392(3) . ?
C53 C54 1.509(3) . ?
C54 C55 1.533(4) . ?
C54 C56 1.529(3) . ?
C57 C58 1.525(4) . ?
C57 C59 1.531(4) . ?
C60 C61 1.408(4) . ?
C60 C65 1.405(4) . ?
C61 C62 1.403(4) . ?
C61 C69 1.520(4) . ?
C62 C63 1.373(5) . ?
C63 C64 1.374(5) . ?
C64 C65 1.399(4) . ?
C65 C66 1.509(4) . ?
C66 C67 1.532(4) . ?
C66 C68 1.534(4) . ?
C69 C70 1.521(4) . ?
C69 C71 1.522(5) . ?
C72 C73 1.368(3) . ?
C73 C74 1.410(3) . ?
C74 C75 1.409(3) . ?
C75 C76 1.367(3) . ?
B2 O4A 1.385(4) . ?
B2 O4 1.387(4) . ?
O1 C38 1.449(4) . ?
O4A C82A 1.451(4) . ?
O4 C82 1.453(4) . ?
C83 C82 1.540(5) . ?
C81 C80 1.519(4) . ?
C81 C82 1.517(4) . ?
C79 C80 1.559(6) . ?
C81A C80A 1.516(4) . ?
C81A C82A 1.515(4) . ?
C83A C82A 1.541(5) . ?
C80A C79A 1.559(6) . ?
C37 C38 1.562(6) . ?
C82A C84A 1.539(5) . ?
C38 C39 1.512(4) . ?
C82 C84 1.542(5) . ?

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 N3 102.94(7) . . ?
N1 Mg1 B1 133.12(8) . . ?
N2 Mg1 N1 91.26(7) . . ?
N2 Mg1 N3 106.23(7) . . ?
N2 Mg1 B1 114.33(9) . . ?
N3 Mg1 B1 106.09(8) . . ?
B1 O2 C40 124.7(2) . . ?
B1 O1A C38A 121.9(7) . . ?
C2 N1 Mg1 122.66(15) . . ?
C2 N1 C18 118.95(18) . . ?
C18 N1 Mg1 118.38(13) . . ?
C4 N2 Mg1 122.76(15) . . ?
C4 N2 C6 120.65(18) . . ?
C6 N2 Mg1 116.44(13) . . ?
C30 N3 Mg1 124.44(14) . . ?
C30 N3 C34 115.00(18) . . ?
C34 N3 Mg1 120.54(14) . . ?
C32 N4 C35 120.5(2) . . ?
C32 N4 C36 121.5(2) . . ?
C35 N4 C36 117.98(19) . . ?
N1 C2 C1 120.4(2) . . ?
N1 C2 C3 124.1(2) . . ?
C3 C2 C1 115.5(2) . . ?
C4 C3 C2 129.6(2) . . ?
N2 C4 C3 124.0(2) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 115.3(2) . . ?
C7 C6 N2 120.9(2) . . ?
C7 C6 C11 120.3(2) . . ?
C11 C6 N2 118.6(2) . . ?
C6 C7 C15 121.7(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C15 119.5(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 119.5(3) . . ?
C9 C10 C11 121.8(3) . . ?
C6 C11 C12 121.0(2) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C12 120.8(2) . . ?
C11 C12 C13 113.7(3) . . ?
C11 C12 C14 111.6(2) . . ?
C14 C12 C13 110.1(3) . . ?
C7 C15 C16 112.2(2) . . ?
C7 C15 C17 110.0(3) . . ?
C17 C15 C16 111.1(3) . . ?
C19 C18 N1 121.34(19) . . ?
C19 C18 C23 120.5(2) . . ?
C23 C18 N1 118.1(2) . . ?
C18 C19 C27 122.7(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C27 118.9(2) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 119.6(2) . . ?
C21 C22 C23 121.4(2) . . ?
C18 C23 C24 120.7(2) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C24 120.6(2) . . ?
C23 C24 C25 113.3(2) . . ?
C23 C24 C26 111.7(2) . . ?
C26 C24 C25 111.3(2) . . ?
C19 C27 C28 112.6(2) . . ?
C19 C27 C29 109.9(2) . . ?
C29 C27 C28 110.2(2) . . ?
N3 C30 C31 124.7(2) . . ?
C30 C31 C32 120.0(2) . . ?
N4 C32 C31 121.9(2) . . ?
N4 C32 C33 122.5(2) . . ?
C33 C32 C31 115.56(19) . . ?
C34 C33 C32 119.9(2) . . ?
N3 C34 C33 124.9(2) . . ?
O2 C40 C39A 108.9(4) . . ?
O2 C40 C41A 106.3(4) . . ?
O2 C40 C42A 104.5(5) . . ?
O2 C40 C39 108.6(3) . . ?
O2 C40 C41 104.6(4) . . ?
O2 C40 C42 107.8(4) . . ?
C39A C40 C41A 115.3(5) . . ?
C39A C40 C42A 109.3(6) . . ?
C41A C40 C42A 111.9(6) . . ?
C39 C40 C41 113.3(5) . . ?
C39 C40 C42 113.7(4) . . ?
C42 C40 C41 108.3(5) . . ?
O1A C38A C37A 102.0(7) . . ?
O1A C38A C39A 108.2(8) . . ?
C39A C38A C37A 113.6(9) . . ?
C38A C39A C40 112.9(5) . . ?
O2 B1 Mg1 113.14(15) . . ?
O2 B1 O1A 117.7(4) . . ?
O2 B1 O1 115.7(4) . . ?
O1A B1 Mg1 128.7(4) . . ?
O1 B1 Mg1 128.8(4) . . ?
N5 Mg2 N6 90.38(7) . . ?
N5 Mg2 N7 105.50(7) . . ?
N5 Mg2 B2 122.29(9) . . ?
N6 Mg2 N7 103.62(7) . . ?
N6 Mg2 B2 126.61(9) . . ?
N7 Mg2 B2 105.73(8) . . ?
B2 O3 C80A 121.6(4) . . ?
B2 O3 C80 122.6(4) . . ?
C44 N5 Mg2 122.30(14) . . ?
C44 N5 C60 118.93(18) . . ?
C60 N5 Mg2 118.65(13) . . ?
C46 N6 Mg2 122.27(14) . . ?
C46 N6 C48 118.13(17) . . ?
C48 N6 Mg2 119.60(13) . . ?
C72 N7 Mg2 120.46(15) . . ?
C76 N7 Mg2 124.51(14) . . ?
C76 N7 C72 115.00(19) . . ?
C74 N8 C77 121.1(2) . . ?
C74 N8 C78 120.8(2) . . ?
C77 N8 C78 117.4(2) . . ?
N5 C44 C43 120.53(19) . . ?
N5 C44 C45 123.9(2) . . ?
C45 C44 C43 115.55(19) . . ?
C44 C45 C46 129.4(2) . . ?
N6 C46 C45 123.99(19) . . ?
N6 C46 C47 121.0(2) . . ?
C45 C46 C47 115.01(19) . . ?
C49 C48 N6 118.29(18) . . ?
C53 C48 N6 121.31(19) . . ?
C53 C48 C49 120.4(2) . . ?
C48 C49 C57 120.4(2) . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 C57 120.8(2) . . ?
C51 C50 C49 121.2(2) . . ?
C52 C51 C50 119.5(2) . . ?
C51 C52 C53 121.5(2) . . ?
C48 C53 C54 121.8(2) . . ?
C52 C53 C48 118.4(2) . . ?
C52 C53 C54 119.7(2) . . ?
C53 C54 C55 112.9(2) . . ?
C53 C54 C56 110.09(19) . . ?
C56 C54 C55 110.2(2) . . ?
C49 C57 C59 110.9(2) . . ?
C58 C57 C49 113.2(2) . . ?
C58 C57 C59 111.2(2) . . ?
C61 C60 N5 118.4(2) . . ?
C65 C60 N5 120.3(2) . . ?
C65 C60 C61 121.3(2) . . ?
C60 C61 C69 122.0(2) . . ?
C62 C61 C60 118.1(3) . . ?
C62 C61 C69 119.8(3) . . ?
C63 C62 C61 120.7(3) . . ?
C62 C63 C64 120.9(3) . . ?
C63 C64 C65 121.0(3) . . ?
C60 C65 C66 121.9(2) . . ?
C64 C65 C60 118.0(3) . . ?
C64 C65 C66 120.1(3) . . ?
C65 C66 C67 112.7(2) . . ?
C65 C66 C68 110.7(2) . . ?
C67 C66 C68 109.6(2) . . ?
C61 C69 C70 113.0(3) . . ?
C61 C69 C71 111.6(3) . . ?
C70 C69 C71 109.4(3) . . ?
N7 C72 C73 124.6(2) . . ?
C72 C73 C74 120.3(2) . . ?
N8 C74 C73 122.4(2) . . ?
N8 C74 C75 122.5(2) . . ?
C75 C74 C73 115.1(2) . . ?
C76 C75 C74 120.2(2) . . ?
N7 C76 C75 124.8(2) . . ?
O3 B2 Mg2 124.41(18) . . ?
O4A B2 Mg2 121.1(5) . . ?
O4A B2 O3 111.8(5) . . ?
O4 B2 Mg2 120.7(5) . . ?
O4 B2 O3 114.3(5) . . ?
B1 O1 C38 124.3(6) . . ?
B2 O4A C82A 126.9(8) . . ?
B2 O4 C82 122.4(8) . . ?
C82 C81 C80 107.8(7) . . ?
C82A C81A C80A 108.2(7) . . ?
O3 C80A C81A 102.1(5) . . ?
O3 C80A C79A 107.3(10) . . ?
C81A C80A C79A 104.0(9) . . ?
O4A C82A C81A 110.5(7) . . ?
O4A C82A C83A 104.9(9) . . ?
O4A C82A C84A 102.5(7) . . ?
C81A C82A C83A 114.2(8) . . ?
C81A C82A C84A 108.0(8) . . ?
C84A C82A C83A 116.0(10) . . ?
O1 C38 C37 109.8(7) . . ?
O1 C38 C39 110.1(6) . . ?
C39 C38 C37 104.9(6) . . ?
C38 C39 C40 109.7(4) . . ?
O3 C80 C81 106.2(4) . . ?
O3 C80 C79 100.4(8) . . ?
C81 C80 C79 109.8(8) . . ?
O4 C82 C83 104.7(6) . . ?
O4 C82 C81 108.4(8) . . ?
O4 C82 C84 111.9(9) . . ?
C83 C82 C84 112.8(11) . . ?
C81 C82 C83 108.6(8) . . ?
C81 C82 C84 110.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
