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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1891829'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H66 Mg2 N6 Si4'
_chemical_formula_sum            'C24 H66 Mg2 N6 Si4'
_chemical_formula_weight         599.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.029(3)
_cell_length_b                   18.831(5)
_cell_length_c                   17.330(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.496(4)
_cell_angle_gamma                90
_cell_volume                     3782.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5605
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57115
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11236
_reflns_number_gt                8332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.5490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11236
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.74330(4) 0.24763(3) 0.60236(3) 0.01399(11) Uani 1 1 d . . . . .
H1 H 0.6629(19) 0.2404(12) 0.6812(13) 0.037(6) Uiso 1 1 d . . . . .
H2 H 0.5930(18) 0.2525(11) 0.5410(12) 0.029(5) Uiso 1 1 d . . . . .
Mg2 Mg 0.51110(4) 0.24375(3) 0.61901(3) 0.01378(11) Uani 1 1 d . . . . .
Si1 Si 0.83992(4) 0.13836(2) 0.49749(2) 0.01563(10) Uani 1 1 d . . . . .
Si2 Si 0.86815(4) 0.09219(3) 0.66517(3) 0.01721(10) Uani 1 1 d . . . . .
Si3 Si 0.81292(4) 0.40329(3) 0.53770(3) 0.01970(11) Uani 1 1 d . . . . .
Si4 Si 0.94774(4) 0.34478(3) 0.69548(3) 0.01929(10) Uani 1 1 d . . . . .
N1 N 0.42157(11) 0.13887(7) 0.58332(8) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.46616(11) 0.20500(8) 0.73775(8) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.46641(12) 0.34724(8) 0.66977(8) 0.0210(3) Uani 1 1 d . . . . .
N4 N 0.34976(11) 0.27962(8) 0.52398(8) 0.0172(3) Uani 1 1 d . . . . .
N5 N 0.82234(11) 0.15282(7) 0.59031(7) 0.0151(3) Uani 1 1 d . . . . .
N6 N 0.83364(11) 0.34216(8) 0.61230(8) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.41940(17) 0.09711(10) 0.65535(10) 0.0270(4) Uani 1 1 d . . . . .
H1A H 0.4965 0.0761 0.6788 0.032 Uiso 1 1 calc R U . . .
H1B H 0.3631 0.0578 0.6399 0.032 Uiso 1 1 calc R U . . .
C2 C 0.38628(16) 0.14366(11) 0.71744(10) 0.0279(4) Uani 1 1 d . . . . .
H2A H 0.3062 0.1609 0.6960 0.034 Uiso 1 1 calc R U . . .
H2B H 0.3898 0.1155 0.7663 0.034 Uiso 1 1 calc R U . . .
C3 C 0.41613(16) 0.26690(11) 0.76899(10) 0.0269(4) Uani 1 1 d . . . . .
H3A H 0.4242 0.2604 0.8269 0.032 Uiso 1 1 calc R U . . .
H3B H 0.3329 0.2705 0.7414 0.032 Uiso 1 1 calc R U . . .
C4 C 0.47696(17) 0.33471(10) 0.75588(10) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.4432 0.3754 0.7779 0.033 Uiso 1 1 calc R U . . .
H4B H 0.5596 0.3315 0.7852 0.033 Uiso 1 1 calc R U . . .
C5 C 0.34704(15) 0.37066(11) 0.62622(11) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.3522 0.4133 0.5939 0.033 Uiso 1 1 calc R U . . .
H5B H 0.3047 0.3841 0.6658 0.033 Uiso 1 1 calc R U . . .
C6 C 0.27945(14) 0.31295(10) 0.57130(10) 0.0239(4) Uani 1 1 d . . . . .
H6A H 0.2543 0.2763 0.6040 0.029 Uiso 1 1 calc R U . . .
H6B H 0.2096 0.3341 0.5348 0.029 Uiso 1 1 calc R U . . .
C7 C 0.29427(15) 0.21523(10) 0.48021(10) 0.0240(4) Uani 1 1 d . . . . .
H7A H 0.3324 0.2034 0.4378 0.029 Uiso 1 1 calc R U . . .
H7B H 0.2122 0.2257 0.4539 0.029 Uiso 1 1 calc R U . . .
C8 C 0.30136(15) 0.15217(10) 0.53474(11) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.2515 0.1606 0.5710 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2721 0.1096 0.5022 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48478(16) 0.09858(10) 0.53467(11) 0.0287(4) Uani 1 1 d . . . . .
H9A H 0.5663 0.0947 0.5643 0.043 Uiso 1 1 calc R U . . .
H9B H 0.4783 0.1235 0.4840 0.043 Uiso 1 1 calc R U . . .
H9C H 0.4515 0.0510 0.5236 0.043 Uiso 1 1 calc R U . . .
C10 C 0.57124(15) 0.18143(11) 0.79850(10) 0.0268(4) Uani 1 1 d . . . . .
H10A H 0.6268 0.2206 0.8110 0.040 Uiso 1 1 calc R U . . .
H10B H 0.6057 0.1412 0.7775 0.040 Uiso 1 1 calc R U . . .
H10C H 0.5508 0.1669 0.8473 0.040 Uiso 1 1 calc R U . . .
C11 C 0.55216(17) 0.40132(10) 0.66173(12) 0.0296(4) Uani 1 1 d . . . . .
H11A H 0.5367 0.4460 0.6859 0.044 Uiso 1 1 calc R U . . .
H11B H 0.5466 0.4090 0.6049 0.044 Uiso 1 1 calc R U . . .
H11C H 0.6299 0.3847 0.6891 0.044 Uiso 1 1 calc R U . . .
C12 C 0.36993(14) 0.32963(10) 0.46329(10) 0.0235(4) Uani 1 1 d . . . . .
H12A H 0.2960 0.3421 0.4257 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4200 0.3072 0.4341 0.035 Uiso 1 1 calc R U . . .
H12C H 0.4071 0.3727 0.4899 0.035 Uiso 1 1 calc R U . . .
C13 C 0.79649(17) 0.04631(11) 0.45744(11) 0.0307(4) Uani 1 1 d . . . . .
H13A H 0.8477 0.0112 0.4908 0.046 Uiso 1 1 calc R U . . .
H13B H 0.8025 0.0429 0.4023 0.046 Uiso 1 1 calc R U . . .
H13C H 0.7167 0.0370 0.4584 0.046 Uiso 1 1 calc R U . . .
C14 C 0.99262(14) 0.15190(11) 0.49088(10) 0.0250(4) Uani 1 1 d . . . . .
H14A H 1.0167 0.2008 0.5061 0.038 Uiso 1 1 calc R U . . .
H14B H 0.9963 0.1431 0.4359 0.038 Uiso 1 1 calc R U . . .
H14C H 1.0441 0.1189 0.5273 0.038 Uiso 1 1 calc R U . . .
C15 C 0.74895(15) 0.20052(11) 0.42173(10) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.6700 0.2008 0.4273 0.038 Uiso 1 1 calc R U . . .
H15B H 0.7482 0.1847 0.3677 0.038 Uiso 1 1 calc R U . . .
H15C H 0.7812 0.2486 0.4306 0.038 Uiso 1 1 calc R U . . .
C16 C 1.01335(15) 0.05149(11) 0.66911(11) 0.0286(4) Uani 1 1 d . . . . .
H16A H 1.0078 0.0240 0.6202 0.043 Uiso 1 1 calc R U . . .
H16B H 1.0368 0.0201 0.7157 0.043 Uiso 1 1 calc R U . . .
H16C H 1.0707 0.0893 0.6734 0.043 Uiso 1 1 calc R U . . .
C17 C 0.76574(17) 0.01435(11) 0.65845(12) 0.0335(4) Uani 1 1 d . . . . .
H17A H 0.6956 0.0303 0.6719 0.050 Uiso 1 1 calc R U . . .
H17B H 0.8033 -0.0227 0.6961 0.050 Uiso 1 1 calc R U . . .
H17C H 0.7454 -0.0048 0.6039 0.050 Uiso 1 1 calc R U . . .
C18 C 0.88474(16) 0.13070(11) 0.76722(10) 0.0270(4) Uani 1 1 d . . . . .
H18A H 0.9474 0.1656 0.7787 0.040 Uiso 1 1 calc R U . . .
H18B H 0.9029 0.0927 0.8073 0.040 Uiso 1 1 calc R U . . .
H18C H 0.8126 0.1539 0.7692 0.040 Uiso 1 1 calc R U . . .
C19 C 0.67171(16) 0.39339(11) 0.45875(11) 0.0289(4) Uani 1 1 d . . . . .
H19A H 0.6617 0.3438 0.4410 0.043 Uiso 1 1 calc R U . . .
H19B H 0.6718 0.4240 0.4130 0.043 Uiso 1 1 calc R U . . .
H19C H 0.6082 0.4072 0.4811 0.043 Uiso 1 1 calc R U . . .
C20 C 0.80906(18) 0.49882(10) 0.57148(13) 0.0348(4) Uani 1 1 d . . . . .
H20A H 0.7541 0.5032 0.6040 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7850 0.5298 0.5245 0.052 Uiso 1 1 calc R U . . .
H20C H 0.8861 0.5129 0.6034 0.052 Uiso 1 1 calc R U . . .
C21 C 0.92911(17) 0.39927(11) 0.48275(12) 0.0315(4) Uani 1 1 d . . . . .
H21A H 1.0039 0.4107 0.5199 0.047 Uiso 1 1 calc R U . . .
H21B H 0.9117 0.4336 0.4387 0.047 Uiso 1 1 calc R U . . .
H21C H 0.9319 0.3514 0.4612 0.047 Uiso 1 1 calc R U . . .
C22 C 1.03386(18) 0.43031(12) 0.71464(13) 0.0392(5) Uani 1 1 d . . . . .
H22A H 1.0629 0.4413 0.6683 0.059 Uiso 1 1 calc R U . . .
H22B H 1.0990 0.4248 0.7623 0.059 Uiso 1 1 calc R U . . .
H22C H 0.9842 0.4691 0.7233 0.059 Uiso 1 1 calc R U . . .
C23 C 1.05758(14) 0.27451(11) 0.69095(11) 0.0262(4) Uani 1 1 d . . . . .
H23A H 1.0185 0.2289 0.6761 0.039 Uiso 1 1 calc R U . . .
H23B H 1.1134 0.2702 0.7435 0.039 Uiso 1 1 calc R U . . .
H23C H 1.0979 0.2879 0.6509 0.039 Uiso 1 1 calc R U . . .
C24 C 0.90005(15) 0.33086(11) 0.78949(10) 0.0268(4) Uani 1 1 d . . . . .
H24A H 0.8586 0.3731 0.7999 0.040 Uiso 1 1 calc R U . . .
H24B H 0.9678 0.3228 0.8347 0.040 Uiso 1 1 calc R U . . .
H24C H 0.8489 0.2895 0.7827 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N5 2.0595(15) . ?
Mg1 N6 2.0687(15) . ?
Mg1 Mg2 2.8847(10) . ?
Mg1 Si4 3.1429(9) . ?
Mg1 Si1 3.1649(9) . ?
Mg1 H1 1.88(2) . ?
Mg1 H2 1.84(2) . ?
Mg2 N1 2.2553(15) . ?
Mg2 N3 2.2614(16) . ?
Mg2 N4 2.2863(14) . ?
Mg2 N2 2.3777(15) . ?
Mg2 H1 1.86(2) . ?
Mg2 H2 1.88(2) . ?
Si1 N5 1.6994(14) . ?
Si1 C15 1.8772(18) . ?
Si1 C14 1.8879(18) . ?
Si1 C13 1.888(2) . ?
Si2 N5 1.7053(14) . ?
Si2 C18 1.8720(18) . ?
Si2 C16 1.8918(18) . ?
Si2 C17 1.898(2) . ?
Si3 N6 1.6990(15) . ?
Si3 C19 1.8842(19) . ?
Si3 C21 1.8913(19) . ?
Si3 C20 1.896(2) . ?
Si4 N6 1.7049(14) . ?
Si4 C24 1.8846(18) . ?
Si4 C23 1.8863(19) . ?
Si4 C22 1.896(2) . ?
N1 C1 1.481(2) . ?
N1 C9 1.486(2) . ?
N1 C8 1.487(2) . ?
N2 C3 1.479(2) . ?
N2 C10 1.481(2) . ?
N2 C2 1.484(2) . ?
N3 C11 1.482(2) . ?
N3 C4 1.482(2) . ?
N3 C5 1.499(2) . ?
N4 C6 1.467(2) . ?
N4 C12 1.479(2) . ?
N4 C7 1.490(2) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mg1 N6 120.53(6) . . ?
N5 Mg1 Mg2 118.28(4) . . ?
N6 Mg1 Mg2 120.97(5) . . ?
N5 Mg1 Si4 103.74(4) . . ?
N6 Mg1 Si4 30.09(4) . . ?
Mg2 Mg1 Si4 127.52(3) . . ?
N5 Mg1 Si1 29.29(4) . . ?
N6 Mg1 Si1 110.00(5) . . ?
Mg2 Mg1 Si1 123.71(2) . . ?
Si4 Mg1 Si1 108.44(2) . . ?
N5 Mg1 H1 110.6(7) . . ?
N6 Mg1 H1 111.3(7) . . ?
Mg2 Mg1 H1 39.2(7) . . ?
Si4 Mg1 H1 98.8(7) . . ?
Si1 Mg1 H1 135.2(7) . . ?
N5 Mg1 H2 113.2(6) . . ?
N6 Mg1 H2 114.7(6) . . ?
Mg2 Mg1 H2 39.7(6) . . ?
Si4 Mg1 H2 141.4(6) . . ?
Si1 Mg1 H2 99.0(6) . . ?
H1 Mg1 H2 78.8(9) . . ?
N1 Mg2 N3 135.69(6) . . ?
N1 Mg2 N4 79.04(5) . . ?
N3 Mg2 N4 77.37(5) . . ?
N1 Mg2 N2 76.49(5) . . ?
N3 Mg2 N2 78.18(6) . . ?
N4 Mg2 N2 111.63(5) . . ?
N1 Mg2 Mg1 113.51(4) . . ?
N3 Mg2 Mg1 110.75(4) . . ?
N4 Mg2 Mg1 125.36(4) . . ?
N2 Mg2 Mg1 122.99(4) . . ?
N1 Mg2 H1 116.9(7) . . ?
N3 Mg2 H1 95.9(7) . . ?
N4 Mg2 H1 160.4(7) . . ?
N2 Mg2 H1 84.5(6) . . ?
Mg1 Mg2 H1 39.7(6) . . ?
N1 Mg2 H2 100.6(6) . . ?
N3 Mg2 H2 115.4(6) . . ?
N4 Mg2 H2 87.9(6) . . ?
N2 Mg2 H2 158.9(6) . . ?
Mg1 Mg2 H2 38.6(6) . . ?
H1 Mg2 H2 78.3(9) . . ?
N5 Si1 C15 111.43(7) . . ?
N5 Si1 C14 113.88(7) . . ?
C15 Si1 C14 105.55(8) . . ?
N5 Si1 C13 113.76(8) . . ?
C15 Si1 C13 105.25(9) . . ?
C14 Si1 C13 106.25(9) . . ?
C15 Si1 Mg1 76.19(6) . . ?
C14 Si1 Mg1 117.35(6) . . ?
C13 Si1 Mg1 134.42(6) . . ?
N5 Si2 C18 112.99(8) . . ?
N5 Si2 C16 113.97(7) . . ?
C18 Si2 C16 104.98(8) . . ?
N5 Si2 C17 113.44(8) . . ?
C18 Si2 C17 105.11(9) . . ?
C16 Si2 C17 105.49(10) . . ?
N6 Si3 C19 113.96(8) . . ?
N6 Si3 C21 112.22(8) . . ?
C19 Si3 C21 105.93(9) . . ?
N6 Si3 C20 114.74(9) . . ?
C19 Si3 C20 103.08(9) . . ?
C21 Si3 C20 106.01(9) . . ?
N6 Si4 C24 111.39(8) . . ?
N6 Si4 C23 111.05(8) . . ?
C24 Si4 C23 108.47(8) . . ?
N6 Si4 C22 116.84(9) . . ?
C24 Si4 C22 104.18(10) . . ?
C23 Si4 C22 104.31(10) . . ?
C24 Si4 Mg1 89.19(6) . . ?
C23 Si4 Mg1 91.78(6) . . ?
C22 Si4 Mg1 154.22(7) . . ?
C1 N1 C9 109.51(14) . . ?
C1 N1 C8 109.45(13) . . ?
C9 N1 C8 109.41(13) . . ?
C1 N1 Mg2 110.39(10) . . ?
C9 N1 Mg2 108.88(11) . . ?
C8 N1 Mg2 109.19(10) . . ?
C3 N2 C10 109.24(14) . . ?
C3 N2 C2 113.54(14) . . ?
C10 N2 C2 108.12(15) . . ?
C3 N2 Mg2 106.49(10) . . ?
C10 N2 Mg2 111.04(10) . . ?
C2 N2 Mg2 108.43(10) . . ?
C11 N3 C4 109.24(14) . . ?
C11 N3 C5 110.34(15) . . ?
C4 N3 C5 111.50(14) . . ?
C11 N3 Mg2 108.17(11) . . ?
C4 N3 Mg2 106.80(11) . . ?
C5 N3 Mg2 110.67(10) . . ?
C6 N4 C12 110.70(14) . . ?
C6 N4 C7 112.70(13) . . ?
C12 N4 C7 107.00(13) . . ?
C6 N4 Mg2 103.23(10) . . ?
C12 N4 Mg2 115.56(10) . . ?
C7 N4 Mg2 107.75(10) . . ?
Si1 N5 Si2 121.08(8) . . ?
Si1 N5 Mg1 114.36(7) . . ?
Si2 N5 Mg1 124.56(7) . . ?
Si3 N6 Si4 123.03(8) . . ?
Si3 N6 Mg1 123.55(7) . . ?
Si4 N6 Mg1 112.43(7) . . ?
N1 C1 C2 110.92(15) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.95(14) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 110.39(14) . . ?
N2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C3 111.68(14) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 112.53(14) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 111.24(14) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 112.31(14) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 111.81(14) . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C15 Si1 N5 Si2 165.10(9) . . . . ?
C14 Si1 N5 Si2 -75.64(11) . . . . ?
C13 Si1 N5 Si2 46.32(12) . . . . ?
Mg1 Si1 N5 Si2 -179.89(14) . . . . ?
C15 Si1 N5 Mg1 -15.01(10) . . . . ?
C14 Si1 N5 Mg1 104.25(9) . . . . ?
C13 Si1 N5 Mg1 -133.79(9) . . . . ?
C18 Si2 N5 Si1 161.07(9) . . . . ?
C16 Si2 N5 Si1 41.34(12) . . . . ?
C17 Si2 N5 Si1 -79.42(12) . . . . ?
C18 Si2 N5 Mg1 -18.80(12) . . . . ?
C16 Si2 N5 Mg1 -138.54(10) . . . . ?
C17 Si2 N5 Mg1 100.71(11) . . . . ?
C19 Si3 N6 Si4 -173.59(10) . . . . ?
C21 Si3 N6 Si4 66.01(12) . . . . ?
C20 Si3 N6 Si4 -55.07(13) . . . . ?
C19 Si3 N6 Mg1 18.66(12) . . . . ?
C21 Si3 N6 Mg1 -101.74(11) . . . . ?
C20 Si3 N6 Mg1 137.18(10) . . . . ?
C24 Si4 N6 Si3 133.43(10) . . . . ?
C23 Si4 N6 Si3 -105.55(11) . . . . ?
C22 Si4 N6 Si3 13.90(14) . . . . ?
Mg1 Si4 N6 Si3 -168.97(15) . . . . ?
C24 Si4 N6 Mg1 -57.60(10) . . . . ?
C23 Si4 N6 Mg1 63.42(10) . . . . ?
C22 Si4 N6 Mg1 -177.13(9) . . . . ?
C9 N1 C1 C2 164.14(15) . . . . ?
C8 N1 C1 C2 -75.93(17) . . . . ?
Mg2 N1 C1 C2 44.28(16) . . . . ?
C3 N2 C2 C1 155.76(15) . . . . ?
C10 N2 C2 C1 -82.86(17) . . . . ?
Mg2 N2 C2 C1 37.62(17) . . . . ?
N1 C1 C2 N2 -55.97(19) . . . . ?
C10 N2 C3 C4 82.85(17) . . . . ?
C2 N2 C3 C4 -156.40(14) . . . . ?
Mg2 N2 C3 C4 -37.15(15) . . . . ?
C11 N3 C4 C3 -164.43(15) . . . . ?
C5 N3 C4 C3 73.35(19) . . . . ?
Mg2 N3 C4 C3 -47.66(16) . . . . ?
N2 C3 C4 N3 59.82(19) . . . . ?
C11 N3 C5 C6 130.70(16) . . . . ?
C4 N3 C5 C6 -107.72(17) . . . . ?
Mg2 N3 C5 C6 11.00(18) . . . . ?
C12 N4 C6 C5 -69.95(17) . . . . ?
C7 N4 C6 C5 170.26(14) . . . . ?
Mg2 N4 C6 C5 54.29(15) . . . . ?
N3 C5 C6 N4 -45.7(2) . . . . ?
C6 N4 C7 C8 -75.38(18) . . . . ?
C12 N4 C7 C8 162.71(14) . . . . ?
Mg2 N4 C7 C8 37.86(16) . . . . ?
C1 N1 C8 C7 158.22(15) . . . . ?
C9 N1 C8 C7 -81.78(18) . . . . ?
Mg2 N1 C8 C7 37.28(17) . . . . ?
N4 C7 C8 N1 -52.1(2) . . . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1891831'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H32 B Mg N4, C32 H36 B'
_chemical_formula_sum            'C44 H68 B2 Mg N4'
_chemical_formula_weight         698.95

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'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.870(2)
_cell_length_b                   15.682(3)
_cell_length_c                   11.922(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90
_cell_volume                     2219.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20596
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      90.00

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1104
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'


_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            12825
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.672
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.827
_reflns_number_total             6907
_reflns_number_gt                6357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.736

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

_computing_data_collection       'X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SIR-92 (Altomare)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg)'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1207P)²+1.0311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     488
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.86649(12) 0.26382(8) 0.19415(11) 0.0267(3) Uani 1 1 d . . . . .
N1 N 0.7318(4) 0.3103(3) 0.1050(3) 0.0350(9) Uani 1 1 d . . . . .
N2 N 0.7116(3) 0.2599(2) 0.3387(3) 0.0316(8) Uani 1 1 d . . . . .
N3 N 0.9417(4) 0.3206(3) 0.3349(3) 0.0359(9) Uani 1 1 d . . . . .
N4 N 0.9641(3) 0.3714(2) 0.0981(3) 0.0335(8) Uani 1 1 d . . . . .
B1 B 0.9438(5) 0.1401(3) 0.1169(5) 0.0366(12) Uani 1 1 d . . . . .
H1 H 0.979(6) 0.074(5) 0.086(6) 0.07(2) Uiso 1 1 d . . . . .
H2 H 0.914(6) 0.177(4) 0.037(6) 0.060(19) Uiso 1 1 d . . . . .
H3 H 0.998(6) 0.174(5) 0.157(6) 0.06(2) Uiso 1 1 d . . . . .
H4 H 0.844(8) 0.134(7) 0.172(8) 0.10(3) Uiso 1 1 d . . . . .
C1 C 0.6388(5) 0.3471(3) 0.1953(5) 0.0450(12) Uani 1 1 d . . . . .
H1E H 0.668757 0.400260 0.228604 0.054 Uiso 1 1 calc R U . . .
H1F H 0.569270 0.362029 0.153839 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6067(4) 0.2846(3) 0.2929(4) 0.0421(12) Uani 1 1 d . . . . .
H2A H 0.559770 0.313812 0.349815 0.051 Uiso 1 1 calc R U . . .
H2B H 0.564994 0.234613 0.263856 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7318(5) 0.3241(3) 0.4226(4) 0.0417(12) Uani 1 1 d . . . . .
H3A H 0.712847 0.381600 0.394013 0.050 Uiso 1 1 calc R U . . .
H3B H 0.687457 0.312776 0.491306 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8500(5) 0.3164(4) 0.4437(4) 0.0487(13) Uani 1 1 d . . . . .
H4A H 0.862173 0.261426 0.482729 0.058 Uiso 1 1 calc R U . . .
H4B H 0.871067 0.362095 0.496982 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9654(5) 0.4105(3) 0.3004(5) 0.0475(13) Uani 1 1 d . . . . .
H5A H 1.013668 0.437807 0.357805 0.057 Uiso 1 1 calc R U . . .
H5B H 0.893527 0.442515 0.297283 0.057 Uiso 1 1 calc R U . . .
C6 C 1.0281(5) 0.4168(4) 0.1777(5) 0.0457(12) Uani 1 1 d . . . . .
H6A H 1.034717 0.476014 0.155230 0.055 Uiso 1 1 d R U . . .
H6B H 1.103277 0.392764 0.182600 0.055 Uiso 1 1 d R U . . .
C7 C 0.8746(5) 0.4299(3) 0.0736(5) 0.0413(12) Uani 1 1 d . . . . .
H7A H 0.849446 0.459002 0.142924 0.050 Uiso 1 1 calc R U . . .
H7B H 0.900074 0.473561 0.019293 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7850(5) 0.3808(3) 0.0273(5) 0.0474(14) Uani 1 1 d . . . . .
H8A H 0.813208 0.352647 -0.041567 0.057 Uiso 1 1 calc R U . . .
H8B H 0.724324 0.420425 0.004393 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6848(5) 0.2453(3) 0.0364(4) 0.0412(12) Uani 1 1 d . . . . .
H9A H 0.740432 0.227378 -0.019524 0.062 Uiso 1 1 calc R U . . .
H9B H 0.617697 0.267370 -0.001677 0.062 Uiso 1 1 calc R U . . .
H9C H 0.663862 0.196451 0.083198 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6857(5) 0.1755(3) 0.3936(4) 0.0430(12) Uani 1 1 d . . . . .
H10A H 0.626099 0.183275 0.449609 0.064 Uiso 1 1 calc R U . . .
H10B H 0.753638 0.153602 0.430359 0.064 Uiso 1 1 calc R U . . .
H10C H 0.660437 0.134728 0.336596 0.064 Uiso 1 1 calc R U . . .
C11 C 1.0457(5) 0.2788(4) 0.3579(5) 0.0479(13) Uani 1 1 d . . . . .
H11A H 1.031252 0.218848 0.376091 0.072 Uiso 1 1 calc R U . . .
H11B H 1.082770 0.306598 0.421530 0.072 Uiso 1 1 calc R U . . .
H11C H 1.094492 0.282164 0.291724 0.072 Uiso 1 1 calc R U . . .
C12 C 1.0487(5) 0.3480(4) -0.0058(5) 0.0470(13) Uani 1 1 d . . . . .
H12A H 1.104379 0.306068 0.019307 0.070 Uiso 1 1 calc R U . . .
H12B H 1.087385 0.399822 -0.030932 0.070 Uiso 1 1 calc R U . . .
H12C H 1.004859 0.324218 -0.068046 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2693(4) 0.4876(3) 0.4370(4) 0.0313(10) Uani 1 1 d . . . . .
C14 C 0.3153(4) 0.4182(3) 0.4895(4) 0.0353(10) Uani 1 1 d . . . . .
H14 H 0.383187 0.393750 0.462152 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2576(4) 0.3806(3) 0.5911(4) 0.0371(11) Uani 1 1 d . . . . .
C16 C 0.1486(4) 0.4117(3) 0.6442(4) 0.0372(10) Uani 1 1 d . . . . .
H16 H 0.118155 0.385430 0.709246 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0976(4) 0.4779(3) 0.5946(4) 0.0342(10) Uani 1 1 d . . . . .
C18 C 0.1602(4) 0.5143(3) 0.4936(4) 0.0317(10) Uani 1 1 d . . . . .
H18 H 0.124568 0.562237 0.460048 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3123(5) 0.3081(3) 0.6440(5) 0.0495(14) Uani 1 1 d . . . . .
H19A H 0.298134 0.256658 0.599537 0.074 Uiso 1 1 calc R U . . .
H19B H 0.281974 0.300343 0.719777 0.074 Uiso 1 1 calc R U . . .
H19C H 0.393577 0.318454 0.648333 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0216(5) 0.5100(3) 0.6504(5) 0.0414(11) Uani 1 1 d . . . . .
H20A H -0.078687 0.465353 0.641577 0.062 Uiso 1 1 calc R U . . .
H20B H -0.046985 0.562050 0.612525 0.062 Uiso 1 1 calc R U . . .
H20C H -0.010320 0.521772 0.730334 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2895(4) 0.6224(3) 0.2908(4) 0.0278(9) Uani 1 1 d . . . . .
C22 C 0.3474(4) 0.7008(3) 0.2866(3) 0.0278(9) Uani 1 1 d . . . . .
H22 H 0.426877 0.700174 0.295733 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2949(4) 0.7786(3) 0.2700(3) 0.0274(9) Uani 1 1 d . . . . .
C24 C 0.1799(4) 0.7792(3) 0.2624(3) 0.0285(9) Uani 1 1 d . . . . .
H24 H 0.140967 0.831930 0.255992 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1186(4) 0.7023(3) 0.2639(4) 0.0291(9) Uani 1 1 d . . . . .
C26 C 0.1764(4) 0.6260(3) 0.2751(4) 0.0290(9) Uani 1 1 d . . . . .
H26 H 0.135137 0.574165 0.271625 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3633(4) 0.8608(3) 0.2578(4) 0.0358(10) Uani 1 1 d . . . . .
H27A H 0.423137 0.861800 0.314323 0.054 Uiso 1 1 calc R U . . .
H27B H 0.313657 0.910053 0.268404 0.054 Uiso 1 1 calc R U . . .
H27C H 0.396766 0.863034 0.182692 0.054 Uiso 1 1 calc R U . . .
C28 C -0.0052(4) 0.7008(3) 0.2570(5) 0.0420(11) Uani 1 1 d . . . . .
H28A H -0.028929 0.655797 0.205135 0.063 Uiso 1 1 calc R U . . .
H28B H -0.032380 0.756074 0.229801 0.063 Uiso 1 1 calc R U . . .
H28C H -0.036709 0.689597 0.331555 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4809(4) 0.5426(3) 0.3178(4) 0.0301(10) Uani 1 1 d . . . . .
C30 C 0.5254(4) 0.5417(3) 0.4180(4) 0.0292(9) Uani 1 1 d . . . . .
H30 H 0.483702 0.529620 0.484171 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6400(4) 0.5605(3) 0.4181(4) 0.0342(10) Uani 1 1 d . . . . .
C32 C 0.7141(4) 0.5833(3) 0.3159(4) 0.0353(10) Uani 1 1 d . . . . .
H32 H 0.790263 0.594179 0.327255 0.042 Uiso 1 1 d R U . . .
C33 C 0.6738(4) 0.5878(3) 0.2139(4) 0.0334(10) Uani 1 1 d . . . . .
C34 C 0.5596(4) 0.5665(3) 0.2174(4) 0.0307(9) Uani 1 1 d . . . . .
H34 H 0.524184 0.566659 0.147798 0.037 Uiso 1 1 d R U . . .
C35 C 0.6833(5) 0.5598(4) 0.5287(5) 0.0489(13) Uani 1 1 d . . . . .
H35A H 0.620856 0.561563 0.582355 0.073 Uiso 1 1 calc R U . . .
H35B H 0.731821 0.609631 0.539754 0.073 Uiso 1 1 calc R U . . .
H35C H 0.727291 0.507641 0.540425 0.073 Uiso 1 1 calc R U . . .
C36 C 0.7505(4) 0.6217(3) 0.1053(5) 0.0421(12) Uani 1 1 d . . . . .
H36A H 0.724486 0.593651 0.036613 0.063 Uiso 1 1 calc R U . . .
H36B H 0.829972 0.607763 0.118122 0.063 Uiso 1 1 calc R U . . .
H36C H 0.742137 0.683589 0.097559 0.063 Uiso 1 1 calc R U . . .
B2 B 0.3436(4) 0.5288(3) 0.3151(4) 0.0287(10) Uani 1 1 d . . . . .
C37 C 0.3382(4) 0.4642(3) 0.2062(4) 0.0303(9) Uani 1 1 d . . . . .
C38 C 0.3365(4) 0.3750(3) 0.2170(4) 0.0328(10) Uani 1 1 d . . . . .
H38 H 0.329486 0.350753 0.289695 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3451(4) 0.3200(3) 0.1226(4) 0.0364(11) Uani 1 1 d . . . . .
C40 C 0.3532(4) 0.3547(3) 0.0144(4) 0.0367(11) Uani 1 1 d . . . . .
H40 H 0.360219 0.317947 -0.048596 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3508(4) 0.4430(3) -0.0011(4) 0.0363(10) Uani 1 1 d . . . . .
C42 C 0.3435(4) 0.4951(3) 0.0952(4) 0.0326(10) Uani 1 1 d . . . . .
H42 H 0.342118 0.555164 0.084485 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3431(5) 0.2238(3) 0.1411(5) 0.0466(13) Uani 1 1 d . . . . .
H43A H 0.368772 0.210896 0.217370 0.070 Uiso 1 1 calc R U . . .
H43B H 0.393196 0.196110 0.086798 0.070 Uiso 1 1 calc R U . . .
H43C H 0.266171 0.202517 0.130988 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3566(5) 0.4817(4) -0.1179(5) 0.0472(13) Uani 1 1 d . . . . .
H44A H 0.290861 0.518292 -0.130070 0.071 Uiso 1 1 calc R U . . .
H44B H 0.357287 0.436002 -0.173980 0.071 Uiso 1 1 calc R U . . .
H44C H 0.425538 0.515701 -0.124881 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.053(4) . ?
Mg1 N3 2.099(4) . ?
Mg1 B1 2.335(5) . ?
Mg1 N4 2.346(4) . ?
Mg1 N2 2.521(4) . ?
Mg1 H2 2.38(7) . ?
Mg1 H3 2.14(7) . ?
Mg1 H4 2.07(10) . ?
N1 C9 1.421(6) . ?
N1 C8 1.575(7) . ?
N1 C1 1.646(7) . ?
N2 C2 1.414(6) . ?
N2 C3 1.439(6) . ?
N2 C10 1.508(6) . ?
N3 C11 1.424(6) . ?
N3 C5 1.495(7) . ?
N3 C4 1.695(7) . ?
N4 C6 1.409(6) . ?
N4 C7 1.434(6) . ?
N4 C12 1.635(7) . ?
B1 H1 1.17(8) . ?
B1 H2 1.17(7) . ?
B1 H3 0.96(7) . ?
B1 H4 1.36(9) . ?
C1 C2 1.567(8) . ?
C1 H1E 0.9900 . ?
C1 H1F 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.430(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.644(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9698 . ?
C6 H6B 0.9701 . ?
C7 C8 1.424(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.368(6) . ?
C13 C18 1.520(7) . ?
C13 B2 1.818(7) . ?
C14 C15 1.511(7) . ?
C14 H14 0.9500 . ?
C15 C19 1.453(7) . ?
C15 C16 1.520(8) . ?
C16 C17 1.339(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(7) . ?
C17 C20 1.642(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.357(6) . ?
C21 C22 1.409(6) . ?
C21 B2 1.627(6) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(6) . ?
C23 C27 1.529(6) . ?
C24 C25 1.409(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 C28 1.472(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.307(6) . ?
C29 C34 1.565(7) . ?
C29 B2 1.644(7) . ?
C30 C31 1.392(7) . ?
C30 H30 0.9500 . ?
C31 C35 1.415(7) . ?
C31 C32 1.545(8) . ?
C32 C33 1.309(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(7) . ?
C33 C36 1.669(7) . ?
C34 H34 0.9299 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B2 C37 1.648(6) . ?
C37 C38 1.405(6) . ?
C37 C42 1.411(7) . ?
C38 C39 1.423(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(8) . ?
C39 C43 1.525(7) . ?
C40 C41 1.397(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.413(7) . ?
C41 C44 1.520(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N3 126.43(17) . . ?
N1 Mg1 B1 113.4(2) . . ?
N3 Mg1 B1 120.1(2) . . ?
N1 Mg1 N4 82.90(16) . . ?
N3 Mg1 N4 82.82(16) . . ?
B1 Mg1 N4 102.17(19) . . ?
N1 Mg1 N2 78.15(15) . . ?
N3 Mg1 N2 76.94(15) . . ?
B1 Mg1 N2 122.39(18) . . ?
N4 Mg1 N2 135.39(14) . . ?
N1 Mg1 H2 88.8(17) . . ?
N3 Mg1 H2 140.5(17) . . ?
B1 Mg1 H2 28.7(17) . . ?
N4 Mg1 H2 84.8(17) . . ?
N2 Mg1 H2 134.1(17) . . ?
N1 Mg1 H3 134(2) . . ?
N3 Mg1 H3 98(2) . . ?
B1 Mg1 H3 24(2) . . ?
N4 Mg1 H3 90.6(19) . . ?
N2 Mg1 H3 131.0(19) . . ?
H2 Mg1 H3 45(2) . . ?
N1 Mg1 H4 101(3) . . ?
N3 Mg1 H4 125(3) . . ?
B1 Mg1 H4 35(3) . . ?
N4 Mg1 H4 135(3) . . ?
N2 Mg1 H4 88(3) . . ?
H2 Mg1 H4 51(3) . . ?
H3 Mg1 H4 55(3) . . ?
C9 N1 C8 108.8(4) . . ?
C9 N1 C1 111.3(4) . . ?
C8 N1 C1 114.1(4) . . ?
C9 N1 Mg1 110.4(3) . . ?
C8 N1 Mg1 104.0(3) . . ?
C1 N1 Mg1 108.0(3) . . ?
C2 N2 C3 102.9(4) . . ?
C2 N2 C10 103.3(4) . . ?
C3 N2 C10 110.3(4) . . ?
C2 N2 Mg1 111.8(3) . . ?
C3 N2 Mg1 109.6(3) . . ?
C10 N2 Mg1 117.9(3) . . ?
C11 N3 C5 108.9(4) . . ?
C11 N3 C4 113.1(4) . . ?
C5 N3 C4 111.6(4) . . ?
C11 N3 Mg1 109.0(3) . . ?
C5 N3 Mg1 105.1(3) . . ?
C4 N3 Mg1 108.8(3) . . ?
C6 N4 C7 102.4(4) . . ?
C6 N4 C12 107.0(4) . . ?
C7 N4 C12 116.4(4) . . ?
C6 N4 Mg1 107.5(3) . . ?
C7 N4 Mg1 101.1(3) . . ?
C12 N4 Mg1 120.8(3) . . ?
Mg1 B1 H1 174(4) . . ?
Mg1 B1 H2 78(3) . . ?
H1 B1 H2 107(5) . . ?
Mg1 B1 H3 67(4) . . ?
H1 B1 H3 114(6) . . ?
H2 B1 H3 109(5) . . ?
Mg1 B1 H4 62(4) . . ?
H1 B1 H4 113(6) . . ?
H2 B1 H4 100(5) . . ?
H3 B1 H4 113(6) . . ?
C2 C1 N1 115.4(4) . . ?
C2 C1 H1E 108.4 . . ?
N1 C1 H1E 108.4 . . ?
C2 C1 H1F 108.4 . . ?
N1 C1 H1F 108.4 . . ?
H1E C1 H1F 107.5 . . ?
N2 C2 C1 104.2(4) . . ?
N2 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
N2 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 N2 103.1(4) . . ?
C4 C3 H3A 111.1 . . ?
N2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
N2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C3 C4 N3 119.5(4) . . ?
C3 C4 H4A 107.5 . . ?
N3 C4 H4A 107.5 . . ?
C3 C4 H4B 107.5 . . ?
N3 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?
N3 C5 C6 112.7(4) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 109.0(4) . . ?
N4 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N4 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 N4 106.7(4) . . ?
C8 C7 H7A 110.4 . . ?
N4 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
N4 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 N1 116.8(4) . . ?
C7 C8 H8A 108.1 . . ?
N1 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
N1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 110.9(4) . . ?
C14 C13 B2 117.1(4) . . ?
C18 C13 B2 132.0(4) . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C15 C14 116.8(5) . . ?
C19 C15 C16 116.8(5) . . ?
C14 C15 C16 126.5(4) . . ?
C17 C16 C15 116.7(4) . . ?
C17 C16 H16 121.6 . . ?
C15 C16 H16 121.6 . . ?
C16 C17 C18 114.7(4) . . ?
C16 C17 C20 116.7(4) . . ?
C18 C17 C20 128.6(4) . . ?
C13 C18 C17 131.4(4) . . ?
C13 C18 H18 114.3 . . ?
C17 C18 H18 114.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.2(4) . . ?
C26 C21 B2 116.9(4) . . ?
C22 C21 B2 126.9(4) . . ?
C23 C22 C21 123.7(4) . . ?
C23 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C27 121.2(4) . . ?
C22 C23 C27 121.2(4) . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 C28 119.1(4) . . ?
C24 C25 C28 121.9(4) . . ?
C21 C26 C25 122.6(4) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.4(4) . . ?
C30 C29 B2 114.6(4) . . ?
C34 C29 B2 127.5(4) . . ?
C29 C30 C31 113.2(5) . . ?
C29 C30 H30 123.4 . . ?
C31 C30 H30 123.4 . . ?
C30 C31 C35 110.8(5) . . ?
C30 C31 C32 127.2(4) . . ?
C35 C31 C32 122.0(5) . . ?
C33 C32 C31 122.5(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 108.3(5) . . ?
C32 C33 C36 122.6(4) . . ?
C34 C33 C36 128.9(4) . . ?
C33 C34 C29 131.3(4) . . ?
C33 C34 H34 114.4 . . ?
C29 C34 H34 114.4 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 B2 C29 106.0(4) . . ?
C21 B2 C37 113.5(4) . . ?
C29 B2 C37 97.7(3) . . ?
C21 B2 C13 105.8(3) . . ?
C29 B2 C13 120.8(4) . . ?
C37 B2 C13 113.1(3) . . ?
C38 C37 C42 115.4(4) . . ?
C38 C37 B2 122.7(4) . . ?
C42 C37 B2 121.8(4) . . ?
C37 C38 C39 122.1(5) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 C43 121.2(5) . . ?
C38 C39 C43 119.0(5) . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 117.9(5) . . ?
C40 C41 C44 121.1(4) . . ?
C42 C41 C44 121.1(4) . . ?
C37 C42 C41 124.5(4) . . ?
C37 C42 H42 117.7 . . ?
C41 C42 H42 117.7 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C9 N1 C1 C2 71.1(5) . . . . ?
C8 N1 C1 C2 -165.3(4) . . . . ?
Mg1 N1 C1 C2 -50.2(5) . . . . ?
C3 N2 C2 C1 89.0(4) . . . . ?
C10 N2 C2 C1 -156.2(4) . . . . ?
Mg1 N2 C2 C1 -28.6(4) . . . . ?
N1 C1 C2 N2 52.0(5) . . . . ?
C2 N2 C3 C4 -162.2(4) . . . . ?
C10 N2 C3 C4 88.2(5) . . . . ?
Mg1 N2 C3 C4 -43.2(4) . . . . ?
N2 C3 C4 N3 53.2(6) . . . . ?
C11 N3 C4 C3 -155.7(5) . . . . ?
C5 N3 C4 C3 81.1(6) . . . . ?
Mg1 N3 C4 C3 -34.4(6) . . . . ?
C11 N3 C5 C6 68.5(5) . . . . ?
C4 N3 C5 C6 -166.0(4) . . . . ?
Mg1 N3 C5 C6 -48.2(5) . . . . ?
C7 N4 C6 C5 78.4(5) . . . . ?
C12 N4 C6 C5 -158.8(4) . . . . ?
Mg1 N4 C6 C5 -27.7(5) . . . . ?
N3 C5 C6 N4 53.6(6) . . . . ?
C6 N4 C7 C8 -159.3(5) . . . . ?
C12 N4 C7 C8 84.3(5) . . . . ?
Mg1 N4 C7 C8 -48.5(5) . . . . ?
N4 C7 C8 N1 62.1(6) . . . . ?
C9 N1 C8 C7 -153.9(5) . . . . ?
C1 N1 C8 C7 81.1(6) . . . . ?
Mg1 N1 C8 C7 -36.3(6) . . . . ?
C18 C13 C14 C15 -1.2(6) . . . . ?
B2 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 C19 -178.8(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C19 C15 C16 C17 -179.3(4) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C16 C17 C18 -2.1(6) . . . . ?
C15 C16 C17 C20 178.7(4) . . . . ?
C14 C13 C18 C17 0.3(6) . . . . ?
B2 C13 C18 C17 178.6(4) . . . . ?
C16 C17 C18 C13 1.6(7) . . . . ?
C20 C17 C18 C13 -179.3(4) . . . . ?
C26 C21 C22 C23 1.3(6) . . . . ?
B2 C21 C22 C23 -177.2(4) . . . . ?
C21 C22 C23 C24 3.1(6) . . . . ?
C21 C22 C23 C27 -175.5(4) . . . . ?
C22 C23 C24 C25 -4.2(6) . . . . ?
C27 C23 C24 C25 174.4(4) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C23 C24 C25 C28 179.4(4) . . . . ?
C22 C21 C26 C25 -4.7(6) . . . . ?
B2 C21 C26 C25 174.0(4) . . . . ?
C24 C25 C26 C21 3.7(7) . . . . ?
C28 C25 C26 C21 -174.7(4) . . . . ?
C34 C29 C30 C31 -1.9(5) . . . . ?
B2 C29 C30 C31 -175.0(4) . . . . ?
C29 C30 C31 C35 179.2(4) . . . . ?
C29 C30 C31 C32 1.8(6) . . . . ?
C30 C31 C32 C33 0.4(7) . . . . ?
C35 C31 C32 C33 -176.9(5) . . . . ?
C31 C32 C33 C34 -1.8(6) . . . . ?
C31 C32 C33 C36 173.8(4) . . . . ?
C32 C33 C34 C29 1.6(7) . . . . ?
C36 C33 C34 C29 -173.6(4) . . . . ?
C30 C29 C34 C33 0.4(7) . . . . ?
B2 C29 C34 C33 172.5(4) . . . . ?
C26 C21 B2 C29 174.4(4) . . . . ?
C22 C21 B2 C29 -7.0(6) . . . . ?
C26 C21 B2 C37 68.4(5) . . . . ?
C22 C21 B2 C37 -113.1(5) . . . . ?
C26 C21 B2 C13 -56.2(5) . . . . ?
C22 C21 B2 C13 122.3(4) . . . . ?
C30 C29 B2 C21 104.3(4) . . . . ?
C34 C29 B2 C21 -68.0(5) . . . . ?
C30 C29 B2 C37 -138.5(4) . . . . ?
C34 C29 B2 C37 49.2(5) . . . . ?
C30 C29 B2 C13 -15.8(5) . . . . ?
C34 C29 B2 C13 172.0(4) . . . . ?
C14 C13 B2 C21 -166.0(4) . . . . ?
C18 C13 B2 C21 15.7(6) . . . . ?
C14 C13 B2 C29 -45.9(5) . . . . ?
C18 C13 B2 C29 135.9(5) . . . . ?
C14 C13 B2 C37 69.2(5) . . . . ?
C18 C13 B2 C37 -109.1(5) . . . . ?
C21 B2 C37 C38 -153.9(4) . . . . ?
C29 B2 C37 C38 94.8(5) . . . . ?
C13 B2 C37 C38 -33.4(6) . . . . ?
C21 B2 C37 C42 31.0(6) . . . . ?
C29 B2 C37 C42 -80.3(5) . . . . ?
C13 B2 C37 C42 151.5(4) . . . . ?
C42 C37 C38 C39 2.9(7) . . . . ?
B2 C37 C38 C39 -172.5(4) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C37 C38 C39 C43 179.8(5) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C43 C39 C40 C41 177.7(5) . . . . ?
C39 C40 C41 C42 1.8(7) . . . . ?
C39 C40 C41 C44 -178.6(5) . . . . ?
C38 C37 C42 C41 -2.1(7) . . . . ?
B2 C37 C42 C41 173.3(4) . . . . ?
C40 C41 C42 C37 -0.2(7) . . . . ?
C44 C41 C42 C37 -179.8(5) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.053

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1891833'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 B, C19 H35 Mg N4 O'
_chemical_formula_sum            'C51 H71 B Mg N4 O'
_chemical_formula_weight         791.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.4152(10)
_cell_length_b                   16.7170(12)
_cell_length_c                   20.2430(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4539.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4190
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'sadabs Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42977
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         23.287
_diffrn_reflns_theta_full        23.287
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6526
_reflns_number_gt                5889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+3.4304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.29(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6526
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.03736(12) 0.95709(9) 0.06257(8) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.1127(3) 0.8645(2) 0.07734(18) 0.0340(9) Uani 1 1 d . . . . .
N1 N 0.0073(3) 0.9856(2) -0.04301(19) 0.0283(10) Uani 1 1 d . . . . .
N2 N 0.1349(4) 1.0628(2) 0.0495(2) 0.0362(11) Uani 1 1 d . . . . .
N3 N -0.0165(3) 1.0307(3) 0.1459(2) 0.0335(11) Uani 1 1 d . . . . .
N4 N -0.1203(3) 0.9241(2) 0.0580(2) 0.0268(9) Uani 1 1 d . . . . .
C1 C 0.0522(5) 1.0640(4) -0.0590(3) 0.0522(17) Uani 1 1 d . . . . .
H1A H 0.068085 1.065329 -0.106773 0.063 Uiso 1 1 calc R U . . .
H1B H 0.002517 1.106466 -0.050255 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1376(7) 1.0805(5) -0.0237(4) 0.091(3) Uani 1 1 d . . . . .
H2A H 0.153387 1.137908 -0.029486 0.110 Uiso 1 1 calc R U . . .
H2B H 0.193053 1.049579 -0.043442 0.110 Uiso 1 1 calc R U . . .
C3 C 0.0989(4) 1.1274(3) 0.0924(4) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.099718 1.178273 0.067403 0.071 Uiso 1 1 calc R U . . .
H3B H 0.144769 1.133161 0.130390 0.071 Uiso 1 1 calc R U . . .
C4 C -0.0062(5) 1.1125(4) 0.1181(4) 0.060(2) Uani 1 1 d . . . . .
H4A H -0.022101 1.152264 0.152773 0.072 Uiso 1 1 calc R U . . .
H4B H -0.054537 1.119486 0.081606 0.072 Uiso 1 1 calc R U . . .
C5 C -0.1238(4) 1.0115(4) 0.1579(3) 0.0414(14) Uani 1 1 d . . . . .
H5A H -0.157550 1.058695 0.177129 0.050 Uiso 1 1 calc R U . . .
H5B H -0.128745 0.967003 0.190013 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1758(4) 0.9878(3) 0.0940(3) 0.0334(13) Uani 1 1 d . . . . .
H6A H -0.243821 0.968440 0.104237 0.040 Uiso 1 1 calc R U . . .
H6B H -0.182060 1.035413 0.065230 0.040 Uiso 1 1 calc R U . . .
C7 C -0.1509(4) 0.9209(3) -0.0119(2) 0.0326(13) Uani 1 1 d . . . . .
H7A H -0.224285 0.926114 -0.014811 0.039 Uiso 1 1 calc R U . . .
H7B H -0.131998 0.868470 -0.030747 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1022(4) 0.9873(3) -0.0518(3) 0.0340(13) Uani 1 1 d . . . . .
H8A H -0.118675 0.980468 -0.099147 0.041 Uiso 1 1 calc R U . . .
H8B H -0.128546 1.039758 -0.037253 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0491(4) 0.9224(3) -0.0847(3) 0.0383(13) Uani 1 1 d . . . . .
H9A H 0.041239 0.936974 -0.131306 0.057 Uiso 1 1 calc R U . . .
H9B H 0.014096 0.871997 -0.076106 0.057 Uiso 1 1 calc R U . . .
H9C H 0.120131 0.915822 -0.074637 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2378(4) 1.0413(3) 0.0670(3) 0.0430(15) Uani 1 1 d . . . . .
H10A H 0.240259 1.023901 0.113182 0.065 Uiso 1 1 calc R U . . .
H10B H 0.281162 1.087925 0.061033 0.065 Uiso 1 1 calc R U . . .
H10C H 0.260692 0.997699 0.038361 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0388(6) 1.0239(5) 0.2084(3) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.022591 0.972864 0.229654 0.112 Uiso 1 1 calc R U . . .
H11B H 0.020237 1.068084 0.237660 0.112 Uiso 1 1 calc R U . . .
H11C H 0.110563 1.026120 0.199376 0.112 Uiso 1 1 calc R U . . .
C12 C -0.1388(4) 0.8454(3) 0.0897(3) 0.0407(14) Uani 1 1 d . . . . .
H12A H -0.102035 0.803752 0.065934 0.061 Uiso 1 1 calc R U . . .
H12B H -0.210292 0.833379 0.088391 0.061 Uiso 1 1 calc R U . . .
H12C H -0.116344 0.847127 0.135769 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2052(4) 0.8320(3) 0.0750(3) 0.0397(14) Uani 1 1 d . . . . .
H13A H 0.253752 0.871694 0.091780 0.048 Uiso 1 1 calc R U . . .
H13B H 0.222265 0.820770 0.028299 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2159(4) 0.7560(3) 0.1142(3) 0.0327(13) Uani 1 1 d . . . . .
C15 C 0.3065(4) 0.7362(3) 0.1437(2) 0.0326(13) Uani 1 1 d . . . . .
H15 H 0.361051 0.772326 0.140947 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3178(4) 0.6644(3) 0.1768(3) 0.0371(14) Uani 1 1 d . . . . .
H16 H 0.380147 0.651437 0.196358 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2388(4) 0.6110(3) 0.1817(3) 0.0375(14) Uani 1 1 d . . . . .
H17 H 0.247056 0.561013 0.203337 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1479(4) 0.6319(3) 0.1545(3) 0.0359(13) Uani 1 1 d . . . . .
H18 H 0.092677 0.596634 0.158446 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1368(4) 0.7035(3) 0.1218(3) 0.0318(12) Uani 1 1 d . . . . .
H19 H 0.073541 0.717224 0.103951 0.038 Uiso 1 1 calc R U . . .
B4 B 0.6898(4) 0.7582(3) 0.2677(3) 0.0186(11) Uani 1 1 d . . . . .
C20 C 0.6438(3) 0.8176(3) 0.2100(2) 0.0183(10) Uani 1 1 d . . . . .
C21 C 0.6358(3) 0.9005(3) 0.2207(2) 0.0224(11) Uani 1 1 d . . . . .
H21 H 0.661796 0.922336 0.260465 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5909(3) 0.9521(3) 0.1751(2) 0.0222(11) Uani 1 1 d . . . . .
C23 C 0.5560(3) 0.9206(3) 0.1157(2) 0.0246(11) Uani 1 1 d . . . . .
H23 H 0.527082 0.955259 0.083858 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5627(3) 0.8395(3) 0.1023(2) 0.0249(11) Uani 1 1 d . . . . .
C25 C 0.6049(3) 0.7898(3) 0.1501(2) 0.0219(11) Uani 1 1 d . . . . .
H25 H 0.607455 0.733951 0.141457 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5812(4) 1.0407(3) 0.1892(3) 0.0346(13) Uani 1 1 d . . . . .
H26A H 0.548837 1.067113 0.151628 0.052 Uiso 1 1 calc R U . . .
H26B H 0.647505 1.063771 0.195975 0.052 Uiso 1 1 calc R U . . .
H26C H 0.540798 1.048492 0.228991 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5239(4) 0.8071(3) 0.0378(3) 0.0377(14) Uani 1 1 d . . . . .
H27A H 0.525763 0.849281 0.004208 0.057 Uiso 1 1 calc R U . . .
H27B H 0.455160 0.788631 0.043604 0.057 Uiso 1 1 calc R U . . .
H27C H 0.565722 0.762163 0.023516 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6044(3) 0.7487(3) 0.3272(2) 0.0193(10) Uani 1 1 d . . . . .
C29 C 0.6288(4) 0.7303(3) 0.3924(2) 0.0225(11) Uani 1 1 d . . . . .
H29 H 0.697420 0.726238 0.403593 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5594(4) 0.7175(3) 0.4418(2) 0.0264(11) Uani 1 1 d . . . . .
C31 C 0.4589(4) 0.7225(3) 0.4257(2) 0.0258(11) Uani 1 1 d . . . . .
H31 H 0.410089 0.712617 0.458730 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4290(3) 0.7418(3) 0.3617(2) 0.0225(11) Uani 1 1 d . . . . .
C33 C 0.5020(3) 0.7548(3) 0.3143(2) 0.0186(10) Uani 1 1 d . . . . .
H33 H 0.481439 0.768586 0.270813 0.022 Uiso 1 1 calc R U . . .
C34 C 0.5917(4) 0.6982(4) 0.5118(3) 0.0411(15) Uani 1 1 d . . . . .
H34A H 0.596321 0.640053 0.517214 0.062 Uiso 1 1 calc R U . . .
H34B H 0.542681 0.719648 0.543015 0.062 Uiso 1 1 calc R U . . .
H34C H 0.656938 0.722413 0.520404 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3196(4) 0.7502(3) 0.3454(3) 0.0313(12) Uani 1 1 d . . . . .
H35A H 0.295516 0.802372 0.360630 0.047 Uiso 1 1 calc R U . . .
H35B H 0.281915 0.707623 0.367436 0.047 Uiso 1 1 calc R U . . .
H35C H 0.310281 0.745995 0.297491 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7931(3) 0.7996(3) 0.2984(2) 0.0175(10) Uani 1 1 d . . . . .
C37 C 0.7906(3) 0.8554(3) 0.3507(2) 0.0194(10) Uani 1 1 d . . . . .
H37 H 0.727648 0.868293 0.369400 0.023 Uiso 1 1 calc R U . . .
C38 C 0.8748(3) 0.8926(3) 0.3765(2) 0.0220(11) Uani 1 1 d . . . . .
C39 C 0.9662(4) 0.8765(3) 0.3476(2) 0.0254(11) Uani 1 1 d . . . . .
H39 H 1.024125 0.902953 0.363443 0.030 Uiso 1 1 calc R U . . .
C40 C 0.9746(4) 0.8223(3) 0.2959(2) 0.0256(11) Uani 1 1 d . . . . .
C41 C 0.8886(3) 0.7841(3) 0.2733(2) 0.0207(10) Uani 1 1 d . . . . .
H41 H 0.895041 0.745591 0.239113 0.025 Uiso 1 1 calc R U . . .
C42 C 0.8678(4) 0.9466(3) 0.4359(3) 0.0332(12) Uani 1 1 d . . . . .
H42A H 0.828321 0.994035 0.424693 0.050 Uiso 1 1 calc R U . . .
H42B H 0.934880 0.963122 0.449416 0.050 Uiso 1 1 calc R U . . .
H42C H 0.835614 0.917849 0.472318 0.050 Uiso 1 1 calc R U . . .
C43 C 1.0752(4) 0.8046(4) 0.2651(3) 0.0411(15) Uani 1 1 d . . . . .
H43A H 1.126994 0.834996 0.288302 0.062 Uiso 1 1 calc R U . . .
H43B H 1.074351 0.820159 0.218426 0.062 Uiso 1 1 calc R U . . .
H43C H 1.089445 0.747284 0.268706 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7145(3) 0.6692(3) 0.2371(2) 0.0189(10) Uani 1 1 d . . . . .
C45 C 0.6813(3) 0.5966(3) 0.2651(2) 0.0203(10) Uani 1 1 d . . . . .
H45 H 0.641591 0.599283 0.303871 0.024 Uiso 1 1 calc R U . . .
C46 C 0.7028(3) 0.5215(3) 0.2395(2) 0.0192(10) Uani 1 1 d . . . . .
C47 C 0.7641(3) 0.5168(3) 0.1830(2) 0.0203(10) Uani 1 1 d . . . . .
H47 H 0.781367 0.465976 0.165455 0.024 Uiso 1 1 calc R U . . .
C48 C 0.7993(3) 0.5858(3) 0.1528(2) 0.0213(10) Uani 1 1 d . . . . .
C49 C 0.7730(3) 0.6594(3) 0.1796(2) 0.0193(10) Uani 1 1 d . . . . .
H49 H 0.795857 0.706232 0.157845 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6640(4) 0.4451(3) 0.2705(3) 0.0302(12) Uani 1 1 d . . . . .
H50A H 0.615688 0.419982 0.240711 0.045 Uiso 1 1 calc R U . . .
H50B H 0.631441 0.457662 0.312632 0.045 Uiso 1 1 calc R U . . .
H50C H 0.719613 0.408355 0.278318 0.045 Uiso 1 1 calc R U . . .
C51 C 0.8635(4) 0.5811(3) 0.0912(2) 0.0266(11) Uani 1 1 d . . . . .
H51A H 0.876428 0.524917 0.080438 0.040 Uiso 1 1 calc R U . . .
H51B H 0.926808 0.608689 0.099126 0.040 Uiso 1 1 calc R U . . .
H51C H 0.828584 0.606697 0.054294 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.873(4) . ?
Mg1 N4 2.188(4) . ?
Mg1 N3 2.209(4) . ?
Mg1 N2 2.214(4) . ?
Mg1 N1 2.227(4) . ?
O1 C13 1.355(6) . ?
N1 C9 1.465(6) . ?
N1 C1 1.478(7) . ?
N1 C8 1.480(7) . ?
N2 C3 1.468(8) . ?
N2 C10 1.470(7) . ?
N2 C2 1.512(8) . ?
N3 C11 1.471(8) . ?
N3 C4 1.484(8) . ?
N3 C5 1.494(7) . ?
N4 C7 1.474(7) . ?
N4 C12 1.485(6) . ?
N4 C6 1.489(6) . ?
C1 C2 1.379(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.386(7) . ?
C14 C15 1.394(8) . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
B4 C44 1.646(7) . ?
B4 C20 1.652(7) . ?
B4 C36 1.668(7) . ?
B4 C28 1.669(7) . ?
C20 C25 1.400(7) . ?
C20 C21 1.408(7) . ?
C21 C22 1.400(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 C26 1.513(7) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(7) . ?
C24 C27 1.508(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(7) . ?
C28 C33 1.403(6) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(7) . ?
C30 C34 1.517(7) . ?
C31 C32 1.394(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(6) . ?
C32 C35 1.512(7) . ?
C33 H33 0.9500 . ?
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 C41 1.402(7) . ?
C36 C37 1.411(6) . ?
C37 C38 1.393(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(7) . ?
C38 C42 1.507(7) . ?
C39 C40 1.390(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(7) . ?
C40 C43 1.516(7) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.412(6) . ?
C44 C49 1.412(6) . ?
C45 C46 1.388(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(6) . ?
C46 C50 1.515(6) . ?
C47 C48 1.388(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(7) . ?
C48 C51 1.517(7) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N4 108.69(16) . . ?
O1 Mg1 N3 121.01(17) . . ?
N4 Mg1 N3 81.70(16) . . ?
O1 Mg1 N2 111.06(18) . . ?
N4 Mg1 N2 140.12(17) . . ?
N3 Mg1 N2 80.81(18) . . ?
O1 Mg1 N1 115.34(17) . . ?
N4 Mg1 N1 80.70(16) . . ?
N3 Mg1 N1 123.65(17) . . ?
N2 Mg1 N1 79.74(16) . . ?
C13 O1 Mg1 145.1(3) . . ?
C9 N1 C1 110.9(4) . . ?
C9 N1 C8 109.0(4) . . ?
C1 N1 C8 111.2(5) . . ?
C9 N1 Mg1 109.2(3) . . ?
C1 N1 Mg1 109.0(3) . . ?
C8 N1 Mg1 107.4(3) . . ?
C3 N2 C10 110.3(4) . . ?
C3 N2 C2 116.3(6) . . ?
C10 N2 C2 105.2(6) . . ?
C3 N2 Mg1 108.8(4) . . ?
C10 N2 Mg1 109.4(3) . . ?
C2 N2 Mg1 106.7(3) . . ?
C11 N3 C4 110.5(6) . . ?
C11 N3 C5 109.3(5) . . ?
C4 N3 C5 110.4(4) . . ?
C11 N3 Mg1 116.6(4) . . ?
C4 N3 Mg1 101.2(4) . . ?
C5 N3 Mg1 108.6(3) . . ?
C7 N4 C12 109.6(4) . . ?
C7 N4 C6 110.9(4) . . ?
C12 N4 C6 109.8(4) . . ?
C7 N4 Mg1 108.6(3) . . ?
C12 N4 Mg1 111.5(3) . . ?
C6 N4 Mg1 106.4(3) . . ?
C2 C1 N1 113.7(5) . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 N2 116.7(7) . . ?
C1 C2 H2A 108.1 . . ?
N2 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
N2 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N2 C3 C4 112.7(5) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 111.5(5) . . ?
N3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 111.1(4) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.9(4) . . ?
N4 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 111.4(4) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 110.4(4) . . ?
N1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 114.0(5) . . ?
O1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
O1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.0(5) . . ?
C19 C14 C13 121.3(5) . . ?
C15 C14 C13 120.6(5) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C44 B4 C20 110.6(4) . . ?
C44 B4 C36 110.3(4) . . ?
C20 B4 C36 109.0(4) . . ?
C44 B4 C28 108.9(4) . . ?
C20 B4 C28 108.1(4) . . ?
C36 B4 C28 109.9(4) . . ?
C25 C20 C21 115.6(4) . . ?
C25 C20 B4 123.5(4) . . ?
C21 C20 B4 120.8(4) . . ?
C22 C21 C20 122.6(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 C26 120.3(4) . . ?
C21 C22 C26 121.1(4) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 C27 119.9(4) . . ?
C25 C24 C27 121.8(4) . . ?
C24 C25 C20 123.6(4) . . ?
C24 C25 H25 118.2 . . ?
C20 C25 H25 118.2 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 115.0(4) . . ?
C29 C28 B4 122.9(4) . . ?
C33 C28 B4 122.1(4) . . ?
C30 C29 C28 124.1(5) . . ?
C30 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C29 C30 C31 118.4(5) . . ?
C29 C30 C34 121.1(5) . . ?
C31 C30 C34 120.5(4) . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 C35 121.2(4) . . ?
C31 C32 C35 120.3(4) . . ?
C32 C33 C28 123.4(4) . . ?
C32 C33 H33 118.3 . . ?
C28 C33 H33 118.3 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 114.5(4) . . ?
C41 C36 B4 123.2(4) . . ?
C37 C36 B4 122.3(4) . . ?
C38 C37 C36 123.9(4) . . ?
C38 C37 H37 118.0 . . ?
C36 C37 H37 118.0 . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 C42 120.6(4) . . ?
C37 C38 C42 121.1(4) . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 C43 120.6(4) . . ?
C41 C40 C43 120.9(4) . . ?
C40 C41 C36 123.6(4) . . ?
C40 C41 H41 118.2 . . ?
C36 C41 H41 118.2 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 114.0(4) . . ?
C45 C44 B4 124.2(4) . . ?
C49 C44 B4 121.8(4) . . ?
C46 C45 C44 124.2(4) . . ?
C46 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 C50 122.4(4) . . ?
C47 C46 C50 119.3(4) . . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 118.5(4) . . ?
C47 C48 C51 120.8(4) . . ?
C49 C48 C51 120.7(4) . . ?
C48 C49 C44 124.4(4) . . ?
C48 C49 H49 117.8 . . ?
C44 C49 H49 117.8 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
N4 Mg1 O1 C13 163.5(6) . . . . ?
N3 Mg1 O1 C13 -105.1(6) . . . . ?
N2 Mg1 O1 C13 -13.3(7) . . . . ?
N1 Mg1 O1 C13 75.1(7) . . . . ?
C9 N1 C1 C2 -88.7(7) . . . . ?
C8 N1 C1 C2 149.8(7) . . . . ?
Mg1 N1 C1 C2 31.6(8) . . . . ?
N1 C1 C2 N2 -44.9(10) . . . . ?
C3 N2 C2 C1 -88.6(8) . . . . ?
C10 N2 C2 C1 149.0(7) . . . . ?
Mg1 N2 C2 C1 32.9(9) . . . . ?
C10 N2 C3 C4 -135.1(6) . . . . ?
C2 N2 C3 C4 105.3(7) . . . . ?
Mg1 N2 C3 C4 -15.2(7) . . . . ?
C11 N3 C4 C3 70.6(7) . . . . ?
C5 N3 C4 C3 -168.4(5) . . . . ?
Mg1 N3 C4 C3 -53.5(6) . . . . ?
N2 C3 C4 N3 48.8(8) . . . . ?
C11 N3 C5 C6 -159.2(5) . . . . ?
C4 N3 C5 C6 79.1(6) . . . . ?
Mg1 N3 C5 C6 -31.0(5) . . . . ?
C7 N4 C6 C5 -161.0(4) . . . . ?
C12 N4 C6 C5 77.7(5) . . . . ?
Mg1 N4 C6 C5 -43.1(5) . . . . ?
N3 C5 C6 N4 51.4(6) . . . . ?
C12 N4 C7 C8 -160.3(4) . . . . ?
C6 N4 C7 C8 78.3(5) . . . . ?
Mg1 N4 C7 C8 -38.3(5) . . . . ?
C9 N1 C8 C7 79.0(5) . . . . ?
C1 N1 C8 C7 -158.4(4) . . . . ?
Mg1 N1 C8 C7 -39.2(5) . . . . ?
N4 C7 C8 N1 53.6(6) . . . . ?
Mg1 O1 C13 C14 162.8(4) . . . . ?
O1 C13 C14 C19 31.9(7) . . . . ?
O1 C13 C14 C15 -148.7(5) . . . . ?
C19 C14 C15 C16 2.9(8) . . . . ?
C13 C14 C15 C16 -176.6(5) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 C19 1.6(8) . . . . ?
C17 C18 C19 C14 0.9(8) . . . . ?
C15 C14 C19 C18 -3.1(8) . . . . ?
C13 C14 C19 C18 176.3(5) . . . . ?
C44 B4 C20 C25 17.1(6) . . . . ?
C36 B4 C20 C25 138.5(4) . . . . ?
C28 B4 C20 C25 -102.1(5) . . . . ?
C44 B4 C20 C21 -167.1(4) . . . . ?
C36 B4 C20 C21 -45.7(5) . . . . ?
C28 B4 C20 C21 73.7(5) . . . . ?
C25 C20 C21 C22 0.7(7) . . . . ?
B4 C20 C21 C22 -175.4(4) . . . . ?
C20 C21 C22 C23 -2.3(7) . . . . ?
C20 C21 C22 C26 178.3(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C26 C22 C23 C24 -178.9(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C22 C23 C24 C27 179.8(5) . . . . ?
C23 C24 C25 C20 -2.1(7) . . . . ?
C27 C24 C25 C20 178.5(5) . . . . ?
C21 C20 C25 C24 1.5(7) . . . . ?
B4 C20 C25 C24 177.5(4) . . . . ?
C44 B4 C28 C29 85.2(5) . . . . ?
C20 B4 C28 C29 -154.6(4) . . . . ?
C36 B4 C28 C29 -35.8(6) . . . . ?
C44 B4 C28 C33 -91.5(5) . . . . ?
C20 B4 C28 C33 28.8(5) . . . . ?
C36 B4 C28 C33 147.5(4) . . . . ?
C33 C28 C29 C30 0.8(7) . . . . ?
B4 C28 C29 C30 -176.0(4) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C28 C29 C30 C34 -179.5(5) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C34 C30 C31 C32 178.7(5) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C30 C31 C32 C35 -177.7(4) . . . . ?
C31 C32 C33 C28 0.7(7) . . . . ?
C35 C32 C33 C28 179.2(4) . . . . ?
C29 C28 C33 C32 -1.5(6) . . . . ?
B4 C28 C33 C32 175.4(4) . . . . ?
C44 B4 C36 C41 30.4(6) . . . . ?
C20 B4 C36 C41 -91.3(5) . . . . ?
C28 B4 C36 C41 150.5(4) . . . . ?
C44 B4 C36 C37 -151.9(4) . . . . ?
C20 B4 C36 C37 86.5(5) . . . . ?
C28 B4 C36 C37 -31.8(6) . . . . ?
C41 C36 C37 C38 -0.4(6) . . . . ?
B4 C36 C37 C38 -178.3(4) . . . . ?
C36 C37 C38 C39 2.7(7) . . . . ?
C36 C37 C38 C42 -175.1(4) . . . . ?
C37 C38 C39 C40 -2.4(7) . . . . ?
C42 C38 C39 C40 175.3(4) . . . . ?
C38 C39 C40 C41 0.0(7) . . . . ?
C38 C39 C40 C43 -179.4(5) . . . . ?
C39 C40 C41 C36 2.4(7) . . . . ?
C43 C40 C41 C36 -178.1(5) . . . . ?
C37 C36 C41 C40 -2.2(6) . . . . ?
B4 C36 C41 C40 175.7(4) . . . . ?
C20 B4 C44 C45 -128.7(4) . . . . ?
C36 B4 C44 C45 110.7(5) . . . . ?
C28 B4 C44 C45 -10.0(6) . . . . ?
C20 B4 C44 C49 51.9(5) . . . . ?
C36 B4 C44 C49 -68.7(5) . . . . ?
C28 B4 C44 C49 170.6(4) . . . . ?
C49 C44 C45 C46 0.0(6) . . . . ?
B4 C44 C45 C46 -179.5(4) . . . . ?
C44 C45 C46 C47 1.8(7) . . . . ?
C44 C45 C46 C50 -178.9(4) . . . . ?
C45 C46 C47 C48 -1.9(7) . . . . ?
C50 C46 C47 C48 178.9(4) . . . . ?
C46 C47 C48 C49 0.1(7) . . . . ?
C46 C47 C48 C51 -178.7(4) . . . . ?
C47 C48 C49 C44 1.8(7) . . . . ?
C51 C48 C49 C44 -179.3(4) . . . . ?
C45 C44 C49 C48 -1.8(6) . . . . ?
B4 C44 C49 C48 177.6(4) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.049

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1891830'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H58 Mg2 N8, 2(C32 H36 B), 2(C4 H8 O)'

_chemical_formula_sum            'C96 H146 B2 Mg2 N8 O2'
_chemical_formula_weight         1514.44

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'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   36.3501(5)
_cell_length_b                   12.34279(12)
_cell_length_c                   20.1258(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9029.67(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    70160
_cell_measurement_theta_min      4.20
_cell_measurement_theta_max      72.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1317
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'STOE X-Red 32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'

_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            63436
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.330
_diffrn_reflns_theta_max         71.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             16234
_reflns_number_gt                13365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.860
_reflns_Friedel_fraction_full    0.889

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SIR-92 (Altomare)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg)'




_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16234
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.37606(4) 0.51895(10) 0.83627(7) 0.0269(3) Uani 1 1 d . . . . .
Mg2 Mg 0.29527(4) 0.49525(12) 0.78350(7) 0.0329(3) Uani 1 1 d . . . . .
H1 H 0.325216 0.517268 0.862307 0.027(11) Uiso 1 1 d R . . . .
H2 H 0.346816 0.483279 0.751387 0.022(10) Uiso 1 1 d R . . . .
N1 N 0.41665(10) 0.3814(3) 0.82031(19) 0.0349(8) Uani 1 1 d . . . . .
N2 N 0.41888(10) 0.5959(3) 0.76335(18) 0.0330(8) Uani 1 1 d . . . . .
N3 N 0.38956(9) 0.6792(3) 0.88660(18) 0.0306(7) Uani 1 1 d . . . . .
N4 N 0.38931(10) 0.4635(3) 0.94487(17) 0.0309(7) Uani 1 1 d . . . . .
N5 N 0.28845(11) 0.4146(4) 0.6789(2) 0.0464(10) Uani 1 1 d . . . . .
N6 N 0.27077(14) 0.6320(4) 0.7227(3) 0.0587(13) Uani 1 1 d . . . . .
N7 N 0.24727(14) 0.5592(4) 0.8493(3) 0.0708(16) Uani 1 1 d D . . . .
N8 N 0.26396(11) 0.3403(4) 0.8051(2) 0.0430(9) Uani 1 1 d . . . . .
C1 C 0.44248(14) 0.4099(4) 0.7653(3) 0.0453(12) Uani 1 1 d . . . . .
H1A H 0.431013 0.391790 0.722068 0.054 Uiso 1 1 calc R U . . .
H1B H 0.465299 0.366688 0.769696 0.054 Uiso 1 1 calc R U . . .
C2 C 0.45178(13) 0.5282(4) 0.7669(3) 0.0446(11) Uani 1 1 d . . . . .
H2A H 0.465290 0.544602 0.808395 0.054 Uiso 1 1 calc R U . . .
H2B H 0.468125 0.545532 0.729007 0.054 Uiso 1 1 calc R U . . .
C3 C 0.42701(13) 0.7085(4) 0.7865(2) 0.0404(10) Uani 1 1 d . . . . .
H3A H 0.408819 0.759088 0.767053 0.048 Uiso 1 1 calc R U . . .
H3B H 0.451728 0.730226 0.770714 0.048 Uiso 1 1 calc R U . . .
C4 C 0.42569(12) 0.7165(4) 0.8606(2) 0.0364(10) Uani 1 1 d . . . . .
H4A H 0.445564 0.671706 0.880039 0.044 Uiso 1 1 calc R U . . .
H4B H 0.429867 0.792633 0.874212 0.044 Uiso 1 1 calc R U . . .
C5 C 0.39163(13) 0.6625(4) 0.9592(2) 0.0363(9) Uani 1 1 d . . . . .
H5A H 0.366524 0.665005 0.978211 0.044 Uiso 1 1 calc R U . . .
H5B H 0.406132 0.721793 0.979439 0.044 Uiso 1 1 calc R U . . .
C6 C 0.40920(12) 0.5552(4) 0.9761(2) 0.0360(10) Uani 1 1 d . . . . .
H6A H 0.435058 0.555277 0.960675 0.043 Uiso 1 1 calc R U . . .
H6B H 0.409283 0.545581 1.024934 0.043 Uiso 1 1 calc R U . . .
C7 C 0.41283(14) 0.3670(4) 0.9422(2) 0.0412(11) Uani 1 1 d . . . . .
H7A H 0.397166 0.301473 0.940320 0.049 Uiso 1 1 calc R U . . .
H7B H 0.427818 0.363082 0.983168 0.049 Uiso 1 1 calc R U . . .
C8 C 0.43782(13) 0.3686(4) 0.8830(3) 0.0435(11) Uani 1 1 d . . . . .
H8A H 0.455506 0.429105 0.887470 0.052 Uiso 1 1 calc R U . . .
H8B H 0.451992 0.300117 0.881366 0.052 Uiso 1 1 calc R U . . .
C9 C 0.39836(14) 0.2781(4) 0.8029(3) 0.0464(12) Uani 1 1 d . . . . .
H9A H 0.384473 0.287204 0.761565 0.070 Uiso 1 1 calc R U . . .
H9B H 0.416977 0.221494 0.796955 0.070 Uiso 1 1 calc R U . . .
H9C H 0.381534 0.257186 0.838739 0.070 Uiso 1 1 calc R U . . .
C10 C 0.40555(15) 0.6011(4) 0.6947(2) 0.0447(11) Uani 1 1 d . . . . .
H10A H 0.383498 0.646678 0.692798 0.067 Uiso 1 1 calc R U . . .
H10B H 0.424705 0.632157 0.666259 0.067 Uiso 1 1 calc R U . . .
H10C H 0.399522 0.527945 0.679275 0.067 Uiso 1 1 calc R U . . .
C11 C 0.36161(13) 0.7642(4) 0.8746(3) 0.0405(10) Uani 1 1 d . . . . .
H11A H 0.359489 0.777446 0.826723 0.061 Uiso 1 1 calc R U . . .
H11B H 0.337802 0.740188 0.892041 0.061 Uiso 1 1 calc R U . . .
H11C H 0.369053 0.831155 0.897004 0.061 Uiso 1 1 calc R U . . .
C12 C 0.35641(14) 0.4386(4) 0.9850(2) 0.0437(11) Uani 1 1 d . . . . .
H12A H 0.340501 0.502571 0.987147 0.066 Uiso 1 1 calc R U . . .
H12B H 0.342915 0.378452 0.964572 0.066 Uiso 1 1 calc R U . . .
H12C H 0.363957 0.418054 1.030060 0.066 Uiso 1 1 calc R U . . .
C13A C 0.2655(4) 0.4763(13) 0.6385(8) 0.057(4) Uiso 0.572(12) 1 d . . P A 1
H13A H 0.239516 0.466911 0.652166 0.068 Uiso 0.572(12) 1 calc R U P A 1
H13B H 0.267912 0.453129 0.591566 0.068 Uiso 0.572(12) 1 calc R U P A 1
C14A C 0.2771(3) 0.5957(11) 0.6460(5) 0.051(3) Uani 0.572(12) 1 d . . P A 1
H14A H 0.262228 0.641928 0.616099 0.061 Uiso 0.572(12) 1 calc R U P A 1
H14B H 0.303337 0.604249 0.633885 0.061 Uiso 0.572(12) 1 calc R U P A 1
C15A C 0.2346(3) 0.6485(9) 0.7361(6) 0.049(3) Uiso 0.572(12) 1 d . . P A 1
H15A H 0.219869 0.590416 0.715025 0.059 Uiso 0.572(12) 1 calc R U P A 1
H15B H 0.226791 0.718515 0.716624 0.059 Uiso 0.572(12) 1 calc R U P A 1
C16A C 0.2276(3) 0.6495(8) 0.8057(5) 0.044(2) Uiso 0.572(12) 1 d . . P A 1
H16A H 0.200723 0.642585 0.812316 0.053 Uiso 0.572(12) 1 calc R U P A 1
H16B H 0.234990 0.721225 0.823138 0.053 Uiso 0.572(12) 1 calc R U P A 1
C17A C 0.2256(4) 0.4659(14) 0.8732(9) 0.061(4) Uani 0.572(12) 1 d . . P A 1
H17A H 0.199414 0.487674 0.874205 0.073 Uiso 0.572(12) 1 calc R U P A 1
H17B H 0.233106 0.450728 0.919555 0.073 Uiso 0.572(12) 1 calc R U P A 1
C18A C 0.2285(5) 0.3629(16) 0.8347(12) 0.095(6) Uani 0.572(12) 1 d . . P A 1
H18A H 0.222097 0.302062 0.864624 0.114 Uiso 0.572(12) 1 calc R U P A 1
H18B H 0.209847 0.364483 0.798815 0.114 Uiso 0.572(12) 1 calc R U P A 1
C19A C 0.2552(4) 0.2788(12) 0.7426(7) 0.066(3) Uiso 0.572(12) 1 d . . P A 1
H19A H 0.259354 0.201107 0.752265 0.080 Uiso 0.572(12) 1 calc R U P A 1
H19B H 0.228501 0.287523 0.734391 0.080 Uiso 0.572(12) 1 calc R U P A 1
C20A C 0.2722(4) 0.3003(10) 0.6861(6) 0.045(2) Uani 0.572(12) 1 d . . P A 1
H20A H 0.254509 0.288657 0.649302 0.054 Uiso 0.572(12) 1 calc R U P A 1
H20B H 0.292325 0.247139 0.680416 0.054 Uiso 0.572(12) 1 calc R U P A 1
C13B C 0.2752(5) 0.5122(18) 0.6361(6) 0.048(4) Uani 0.428(12) 1 d . . P A 2
H13C H 0.297085 0.552675 0.620522 0.058 Uiso 0.428(12) 1 calc R U P A 2
H13D H 0.262385 0.483784 0.596380 0.058 Uiso 0.428(12) 1 calc R U P A 2
C14B C 0.2498(5) 0.5905(11) 0.6714(8) 0.062(5) Uani 0.428(12) 1 d . . P A 2
H14C H 0.241678 0.648803 0.640969 0.075 Uiso 0.428(12) 1 calc R U P A 2
H14D H 0.227828 0.552432 0.688806 0.075 Uiso 0.428(12) 1 calc R U P A 2
C15B C 0.2373(5) 0.6799(17) 0.7732(11) 0.076(5) Uiso 0.428(12) 1 d . . P A 2
H15C H 0.236088 0.759355 0.766867 0.092 Uiso 0.428(12) 1 calc R U P A 2
H15D H 0.213608 0.649849 0.757290 0.092 Uiso 0.428(12) 1 calc R U P A 2
C16B C 0.2393(6) 0.6606(18) 0.8412(12) 0.094(6) Uiso 0.428(12) 1 d . . P A 2
H16C H 0.258449 0.706740 0.861564 0.113 Uiso 0.428(12) 1 calc R U P A 2
H16D H 0.215386 0.677397 0.862521 0.113 Uiso 0.428(12) 1 calc R U P A 2
C17B C 0.2182(4) 0.4688(16) 0.8436(10) 0.047(4) Uani 0.428(12) 1 d . . P A 2
H17C H 0.208784 0.462307 0.797616 0.056 Uiso 0.428(12) 1 calc R U P A 2
H17D H 0.197259 0.481739 0.874159 0.056 Uiso 0.428(12) 1 calc R U P A 2
C18B C 0.2409(3) 0.3648(11) 0.8647(7) 0.033(3) Uani 0.428(12) 1 d . . P A 2
H18C H 0.256508 0.380127 0.903953 0.040 Uiso 0.428(12) 1 calc R U P A 2
H18D H 0.224319 0.303543 0.875198 0.040 Uiso 0.428(12) 1 calc R U P A 2
C19B C 0.2432(3) 0.3116(10) 0.7466(6) 0.036(3) Uiso 0.428(12) 1 d . . P A 2
H19C H 0.239653 0.232072 0.746607 0.043 Uiso 0.428(12) 1 calc R U P A 2
H19D H 0.218499 0.345095 0.750278 0.043 Uiso 0.428(12) 1 calc R U P A 2
C20B C 0.2584(4) 0.3416(15) 0.6845(7) 0.047(4) Uani 0.428(12) 1 d . . P A 2
H20C H 0.238020 0.372575 0.657825 0.056 Uiso 0.428(12) 1 calc R U P A 2
H20D H 0.265873 0.273741 0.662083 0.056 Uiso 0.428(12) 1 calc R U P A 2
C21 C 0.32387(17) 0.3861(6) 0.6477(4) 0.0700(18) Uani 1 1 d . . . . .
H21A H 0.338537 0.342881 0.678838 0.105 Uiso 1 1 calc R U . . .
H21B H 0.319357 0.343950 0.607267 0.105 Uiso 1 1 calc R U . . .
H21C H 0.337263 0.452460 0.636396 0.105 Uiso 1 1 calc R U . . .
C22 C 0.29295(19) 0.7283(5) 0.7214(4) 0.0637(16) Uani 1 1 d . . . . .
H22A H 0.318503 0.708920 0.711402 0.096 Uiso 1 1 calc R U . . .
H22B H 0.283680 0.777564 0.687011 0.096 Uiso 1 1 calc R U . . .
H22C H 0.291790 0.764225 0.764738 0.096 Uiso 1 1 calc R U . . .
C23A C 0.2559(3) 0.5998(9) 0.9114(5) 0.048(2) Uiso 0.572(12) 1 d . . P A 1
H23A H 0.270946 0.665164 0.906409 0.071 Uiso 0.572(12) 1 calc R U P A 1
H23B H 0.233194 0.617760 0.935192 0.071 Uiso 0.572(12) 1 calc R U P A 1
H23C H 0.269674 0.545205 0.936496 0.071 Uiso 0.572(12) 1 calc R U P A 1
C24A C 0.2842(6) 0.2701(18) 0.8475(12) 0.114(7) Uiso 0.572(12) 1 d . . P A 1
H24A H 0.308237 0.254767 0.827572 0.171 Uiso 0.572(12) 1 calc R U P A 1
H24B H 0.287700 0.305002 0.890801 0.171 Uiso 0.572(12) 1 calc R U P A 1
H24C H 0.270619 0.202219 0.853416 0.171 Uiso 0.572(12) 1 calc R U P A 1
C23B C 0.2668(7) 0.568(3) 0.9230(11) 0.112(8) Uiso 0.428(12) 1 d D . P A 2
H23D H 0.274839 0.496213 0.937458 0.168 Uiso 0.428(12) 1 calc R U P A 2
H23E H 0.288104 0.616688 0.920433 0.168 Uiso 0.428(12) 1 calc R U P A 2
H23F H 0.249029 0.597250 0.955072 0.168 Uiso 0.428(12) 1 calc R U P A 2
C24B C 0.2911(3) 0.2537(8) 0.8257(6) 0.027(2) Uiso 0.428(12) 1 d . . P A 2
H24D H 0.304341 0.277390 0.865450 0.040 Uiso 0.428(12) 1 calc R U P A 2
H24E H 0.277784 0.186379 0.835337 0.040 Uiso 0.428(12) 1 calc R U P A 2
H24F H 0.308605 0.241047 0.789511 0.040 Uiso 0.428(12) 1 calc R U P A 2
B1 B 0.32015(12) 0.4822(4) 0.1971(2) 0.0255(9) Uani 1 1 d . . . . .
B2 B 0.51061(12) 0.9956(3) 0.3758(2) 0.0248(9) Uani 1 1 d . . . . .
C25 C 0.30382(12) 0.4618(3) 0.2733(2) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.32745(14) 0.4418(4) 0.3267(2) 0.0430(11) Uani 1 1 d . . . . .
H26 H 0.353025 0.435944 0.317691 0.052 Uiso 1 1 calc R U . . .
C27 C 0.31601(17) 0.4301(5) 0.3920(3) 0.0543(14) Uani 1 1 d . . . . .
C28 C 0.27840(18) 0.4377(4) 0.4061(2) 0.0517(14) Uani 1 1 d . . . . .
H28 H 0.269938 0.429498 0.450465 0.062 Uiso 1 1 calc R U . . .
C29 C 0.25296(14) 0.4577(4) 0.3543(2) 0.0411(11) Uani 1 1 d . . . . .
C30 C 0.26651(12) 0.4694(3) 0.2901(2) 0.0336(9) Uani 1 1 d . . . . .
H30 H 0.249405 0.483429 0.255465 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3431(2) 0.4068(8) 0.4476(3) 0.093(3) Uani 1 1 d . . . . .
H31A H 0.335977 0.447833 0.487295 0.139 Uiso 1 1 calc R U . . .
H31B H 0.367827 0.428500 0.433695 0.139 Uiso 1 1 calc R U . . .
H31C H 0.342850 0.329183 0.457734 0.139 Uiso 1 1 calc R U . . .
C32 C 0.21264(16) 0.4640(5) 0.3700(3) 0.0618(17) Uani 1 1 d . . . . .
H32A H 0.208390 0.521215 0.402907 0.093 Uiso 1 1 calc R U . . .
H32B H 0.204355 0.394385 0.388088 0.093 Uiso 1 1 calc R U . . .
H32C H 0.198872 0.480397 0.329418 0.093 Uiso 1 1 calc R U . . .
C33 C 0.29025(11) 0.4376(3) 0.1411(2) 0.0290(8) Uani 1 1 d . . . . .
C34 C 0.25733(11) 0.4947(4) 0.1289(2) 0.0324(9) Uani 1 1 d . . . . .
H34 H 0.252721 0.558864 0.153623 0.039 Uiso 1 1 calc R U . . .
C35 C 0.23125(12) 0.4618(4) 0.0824(2) 0.0383(10) Uani 1 1 d . . . . .
C36 C 0.23744(13) 0.3672(4) 0.0467(2) 0.0418(11) Uani 1 1 d . . . . .
H36 H 0.219474 0.342456 0.015939 0.050 Uiso 1 1 calc R U . . .
C37 C 0.26967(13) 0.3085(4) 0.0556(2) 0.0378(10) Uani 1 1 d . . . . .
C38 C 0.29558(12) 0.3447(4) 0.1026(2) 0.0305(9) Uani 1 1 d . . . . .
H38 H 0.317578 0.304199 0.108470 0.037 Uiso 1 1 calc R U . . .
C39 C 0.19675(13) 0.5283(5) 0.0715(3) 0.0520(13) Uani 1 1 d . . . . .
H39A H 0.203370 0.604833 0.066793 0.078 Uiso 1 1 calc R U . . .
H39B H 0.180249 0.519446 0.109650 0.078 Uiso 1 1 calc R U . . .
H39C H 0.184308 0.503500 0.031079 0.078 Uiso 1 1 calc R U . . .
C40 C 0.27757(16) 0.2069(5) 0.0164(3) 0.0508(13) Uani 1 1 d . . . . .
H40A H 0.287929 0.151700 0.045974 0.076 Uiso 1 1 calc R U . . .
H40B H 0.295220 0.223228 -0.019028 0.076 Uiso 1 1 calc R U . . .
H40C H 0.254680 0.179727 -0.003229 0.076 Uiso 1 1 calc R U . . .
C41 C 0.32741(10) 0.6131(3) 0.1865(2) 0.0259(8) Uani 1 1 d . . . . .
C42 C 0.34403(10) 0.6758(3) 0.2367(2) 0.0280(8) Uani 1 1 d . . . . .
H42 H 0.349406 0.641701 0.277906 0.034 Uiso 1 1 calc R U . . .
C43 C 0.35303(11) 0.7845(3) 0.2296(2) 0.0308(9) Uani 1 1 d . . . . .
C44 C 0.34344(11) 0.8373(3) 0.1696(2) 0.0311(9) Uani 1 1 d . . . . .
H44 H 0.347956 0.912616 0.164315 0.037 Uiso 1 1 calc R U . . .
C45 C 0.32746(10) 0.7785(3) 0.1188(2) 0.0298(9) Uani 1 1 d . . . . .
C46 C 0.32031(10) 0.6687(3) 0.1273(2) 0.0260(8) Uani 1 1 d . . . . .
H46 H 0.310088 0.629486 0.091105 0.031 Uiso 1 1 calc R U . . .
C47 C 0.37173(13) 0.8466(4) 0.2844(3) 0.0424(11) Uani 1 1 d . . . . .
H47A H 0.373018 0.923477 0.272395 0.064 Uiso 1 1 calc R U . . .
H47B H 0.396665 0.818346 0.290883 0.064 Uiso 1 1 calc R U . . .
H47C H 0.357672 0.838498 0.325673 0.064 Uiso 1 1 calc R U . . .
C48 C 0.31827(13) 0.8339(4) 0.0536(2) 0.0393(10) Uani 1 1 d . . . . .
H48A H 0.299738 0.791326 0.029750 0.059 Uiso 1 1 calc R U . . .
H48B H 0.340551 0.839643 0.026421 0.059 Uiso 1 1 calc R U . . .
H48C H 0.308577 0.906539 0.062544 0.059 Uiso 1 1 calc R U . . .
C49 C 0.35948(11) 0.4169(3) 0.1884(2) 0.0269(8) Uani 1 1 d . . . . .
C50 C 0.36238(12) 0.3061(3) 0.2039(2) 0.0347(9) Uani 1 1 d . . . . .
H50 H 0.341489 0.270555 0.222094 0.042 Uiso 1 1 calc R U . . .
C51 C 0.39423(13) 0.2458(4) 0.1941(3) 0.0397(11) Uani 1 1 d . . . . .
C52 C 0.42493(12) 0.2977(4) 0.1689(3) 0.0401(11) Uani 1 1 d . . . . .
H52 H 0.446872 0.257610 0.161564 0.048 Uiso 1 1 calc R U . . .
C53 C 0.42414(11) 0.4078(4) 0.1541(2) 0.0314(9) Uani 1 1 d . . . . .
C54 C 0.39152(11) 0.4653(3) 0.1639(2) 0.0272(8) Uani 1 1 d . . . . .
H54 H 0.391058 0.540368 0.153479 0.033 Uiso 1 1 calc R U . . .
C55 C 0.39574(16) 0.1264(4) 0.2108(3) 0.0558(15) Uani 1 1 d . . . . .
H55A H 0.370852 0.095971 0.209342 0.084 Uiso 1 1 calc R U . . .
H55B H 0.405964 0.117068 0.255535 0.084 Uiso 1 1 calc R U . . .
H55C H 0.411369 0.088881 0.178537 0.084 Uiso 1 1 calc R U . . .
C56 C 0.45845(12) 0.4640(4) 0.1286(3) 0.0398(10) Uani 1 1 d . . . . .
H56A H 0.455319 0.542616 0.132099 0.060 Uiso 1 1 calc R U . . .
H56B H 0.462516 0.444092 0.082070 0.060 Uiso 1 1 calc R U . . .
H56C H 0.479690 0.441463 0.155269 0.060 Uiso 1 1 calc R U . . .
C57 C 0.53717(10) 1.0195(3) 0.4408(2) 0.0247(8) Uani 1 1 d . . . . .
C58 C 0.53183(11) 1.1060(3) 0.48498(19) 0.0275(8) Uani 1 1 d . . . . .
H58 H 0.511814 1.153983 0.477400 0.033 Uiso 1 1 calc R U . . .
C59 C 0.55465(12) 1.1248(4) 0.5396(2) 0.0334(9) Uani 1 1 d . . . . .
C60 C 0.58380(12) 1.0561(4) 0.5505(2) 0.0342(9) Uani 1 1 d . . . . .
H60 H 0.599743 1.069071 0.587046 0.041 Uiso 1 1 calc R U . . .
C61 C 0.59038(12) 0.9683(4) 0.5093(2) 0.0351(10) Uani 1 1 d . . . . .
C62 C 0.56671(12) 0.9511(3) 0.4555(2) 0.0315(9) Uani 1 1 d . . . . .
H62 H 0.570903 0.890130 0.427721 0.038 Uiso 1 1 calc R U . . .
C63 C 0.54720(15) 1.2175(4) 0.5865(3) 0.0476(12) Uani 1 1 d . . . . .
H63A H 0.536920 1.278690 0.561652 0.071 Uiso 1 1 calc R U . . .
H63B H 0.570241 1.239768 0.607817 0.071 Uiso 1 1 calc R U . . .
H63C H 0.529617 1.194325 0.620576 0.071 Uiso 1 1 calc R U . . .
C64 C 0.62248(15) 0.8915(4) 0.5217(3) 0.0524(14) Uani 1 1 d . . . . .
H64A H 0.633003 0.868816 0.479085 0.079 Uiso 1 1 calc R U . . .
H64B H 0.613733 0.827736 0.545994 0.079 Uiso 1 1 calc R U . . .
H64C H 0.641346 0.928669 0.547994 0.079 Uiso 1 1 calc R U . . .
C65 C 0.53310(10) 1.0144(3) 0.3052(2) 0.0255(8) Uani 1 1 d . . . . .
C66 C 0.57147(11) 1.0058(3) 0.2986(2) 0.0277(8) Uani 1 1 d . . . . .
H66 H 0.585682 0.993336 0.337441 0.033 Uiso 1 1 calc R U . . .
C67 C 0.58974(12) 1.0144(3) 0.2382(2) 0.0339(9) Uani 1 1 d . . . . .
C68 C 0.56987(13) 1.0330(4) 0.1812(2) 0.0374(10) Uani 1 1 d . . . . .
H68 H 0.582187 1.037625 0.139680 0.045 Uiso 1 1 calc R U . . .
C69 C 0.53166(14) 1.0450(4) 0.1840(2) 0.0369(10) Uani 1 1 d . . . . .
C70 C 0.51437(11) 1.0348(3) 0.2455(2) 0.0279(8) Uani 1 1 d . . . . .
H70 H 0.488363 1.042072 0.247093 0.033 Uiso 1 1 calc R U . . .
C71 C 0.63145(13) 1.0005(5) 0.2353(3) 0.0504(13) Uani 1 1 d . . . . .
H71A H 0.639959 0.964160 0.275799 0.076 Uiso 1 1 calc R U . . .
H71B H 0.643162 1.071785 0.231835 0.076 Uiso 1 1 calc R U . . .
H71C H 0.637995 0.956637 0.196496 0.076 Uiso 1 1 calc R U . . .
C72 C 0.50966(16) 1.0696(4) 0.1222(2) 0.0482(12) Uani 1 1 d . . . . .
H72A H 0.522366 1.039963 0.083296 0.072 Uiso 1 1 calc R U . . .
H72B H 0.507095 1.148234 0.117253 0.072 Uiso 1 1 calc R U . . .
H72C H 0.485230 1.036595 0.125953 0.072 Uiso 1 1 calc R U . . .
C73 C 0.49538(10) 0.8697(3) 0.3794(2) 0.0240(7) Uani 1 1 d . . . . .
C74 C 0.48255(10) 0.8149(3) 0.3229(2) 0.0273(8) Uani 1 1 d . . . . .
H74 H 0.485336 0.848730 0.280809 0.033 Uiso 1 1 calc R U . . .
C75 C 0.46588(11) 0.7130(3) 0.3255(2) 0.0322(9) Uani 1 1 d . . . . .
C76 C 0.46205(12) 0.6628(3) 0.3876(2) 0.0363(10) Uani 1 1 d . . . . .
H76 H 0.450729 0.593591 0.390548 0.044 Uiso 1 1 calc R U . . .
C77 C 0.47459(12) 0.7131(4) 0.4446(2) 0.0351(9) Uani 1 1 d . . . . .
C78 C 0.49100(11) 0.8154(3) 0.4395(2) 0.0296(8) Uani 1 1 d . . . . .
H78 H 0.499556 0.849395 0.478913 0.036 Uiso 1 1 calc R U . . .
C79 C 0.45203(13) 0.6577(4) 0.2637(2) 0.0396(10) Uani 1 1 d . . . . .
H79A H 0.449760 0.710994 0.227840 0.059 Uiso 1 1 calc R U . . .
H79B H 0.427917 0.625301 0.272612 0.059 Uiso 1 1 calc R U . . .
H79C H 0.469385 0.600953 0.250470 0.059 Uiso 1 1 calc R U . . .
C80 C 0.47140(19) 0.6564(4) 0.5117(3) 0.0552(14) Uani 1 1 d . . . . .
H80A H 0.480908 0.704072 0.546683 0.083 Uiso 1 1 calc R U . . .
H80B H 0.485716 0.589126 0.510933 0.083 Uiso 1 1 calc R U . . .
H80C H 0.445524 0.639582 0.520717 0.083 Uiso 1 1 calc R U . . .
C81 C 0.47439(10) 1.0767(3) 0.3771(2) 0.0271(8) Uani 1 1 d . . . . .
C82 C 0.47697(11) 1.1842(3) 0.3569(2) 0.0305(9) Uani 1 1 d . . . . .
H82 H 0.500391 1.210353 0.343411 0.037 Uiso 1 1 calc R U . . .
C83 C 0.44748(12) 1.2559(4) 0.3552(3) 0.0440(12) Uani 1 1 d . . . . .
C84 C 0.41350(13) 1.2184(4) 0.3747(4) 0.0582(16) Uani 1 1 d . . . . .
H84 H 0.392867 1.265619 0.373421 0.070 Uiso 1 1 calc R U . . .
C85 C 0.40907(13) 1.1124(4) 0.3963(4) 0.0587(17) Uani 1 1 d . . . . .
C86 C 0.43919(12) 1.0423(4) 0.3983(3) 0.0389(11) Uani 1 1 d . . . . .
H86 H 0.435999 0.970463 0.414184 0.047 Uiso 1 1 calc R U . . .
C87 C 0.45224(15) 1.3707(4) 0.3321(3) 0.0561(14) Uani 1 1 d . . . . .
H87A H 0.469261 1.372498 0.294370 0.084 Uiso 1 1 calc R U . . .
H87B H 0.462194 1.414585 0.368490 0.084 Uiso 1 1 calc R U . . .
H87C H 0.428351 1.400013 0.318423 0.084 Uiso 1 1 calc R U . . .
C88 C 0.37113(16) 1.0748(6) 0.4171(6) 0.107(4) Uani 1 1 d . . . . .
H88A H 0.364316 1.010352 0.391418 0.161 Uiso 1 1 calc R U . . .
H88B H 0.353249 1.132620 0.408756 0.161 Uiso 1 1 calc R U . . .
H88C H 0.371265 1.056982 0.464544 0.161 Uiso 1 1 calc R U . . .
O1 O 0.40464(12) 0.3395(3) 0.6108(2) 0.0670(12) Uani 1 1 d . . . . .
C89 C 0.4282(2) 0.3901(6) 0.5644(5) 0.092(3) Uani 1 1 d . . . . .
H89A H 0.413850 0.439744 0.535834 0.110 Uiso 0.53(2) 1 calc R U P B 1
H89B H 0.447007 0.433293 0.588232 0.110 Uiso 0.53(2) 1 calc R U P B 1
H89C H 0.415277 0.399041 0.521489 0.110 Uiso 0.47(2) 1 calc R U P B 2
H89D H 0.435257 0.462809 0.580793 0.110 Uiso 0.47(2) 1 calc R U P B 2
C90A C 0.4456(3) 0.3119(8) 0.5250(6) 0.045(3) Uiso 0.53(2) 1 d . . P B 1
H90A H 0.471517 0.331745 0.516368 0.054 Uiso 0.53(2) 1 calc R U P B 1
H90B H 0.432661 0.303035 0.482040 0.054 Uiso 0.53(2) 1 calc R U P B 1
C90B C 0.4593(3) 0.3282(9) 0.5553(7) 0.044(4) Uiso 0.47(2) 1 d . . P B 2
H90C H 0.478548 0.346040 0.588310 0.053 Uiso 0.47(2) 1 calc R U P B 2
H90D H 0.469421 0.336994 0.509942 0.053 Uiso 0.47(2) 1 calc R U P B 2
C91 C 0.4431(2) 0.2083(6) 0.5666(5) 0.093(3) Uani 1 1 d . . . . .
H91A H 0.442669 0.142553 0.538430 0.111 Uiso 0.53(2) 1 calc R U P B 1
H91B H 0.463578 0.202891 0.598947 0.111 Uiso 0.53(2) 1 calc R U P B 1
H91C H 0.439679 0.170333 0.523738 0.111 Uiso 0.47(2) 1 calc R U P B 2
H91D H 0.459756 0.164802 0.595047 0.111 Uiso 0.47(2) 1 calc R U P B 2
C92 C 0.4074(2) 0.2267(5) 0.6000(5) 0.080(2) Uani 1 1 d . . . . .
H92A H 0.386926 0.201156 0.571581 0.096 Uiso 1 1 calc R U . . .
H92B H 0.406465 0.187199 0.642763 0.096 Uiso 1 1 calc R U . . .
O2A O 0.3364(8) 0.647(3) 0.5132(12) 0.357(18) Uiso 0.686(11) 1 d D . P C 1
C93A C 0.3562(3) 0.6922(9) 0.5676(6) 0.074(3) Uiso 0.686(11) 1 d D . P C 1
H93A H 0.372756 0.636705 0.586743 0.089 Uiso 0.686(11) 1 calc R U P C 1
H93B H 0.338762 0.715348 0.602674 0.089 Uiso 0.686(11) 1 calc R U P C 1
C94A C 0.3792(7) 0.7914(18) 0.5437(11) 0.171(9) Uiso 0.686(11) 1 d D . P C 1
H94A H 0.369443 0.860858 0.560815 0.205 Uiso 0.686(11) 1 calc R U P C 1
H94B H 0.405583 0.784451 0.555096 0.205 Uiso 0.686(11) 1 calc R U P C 1
C95A C 0.3722(3) 0.7773(10) 0.4704(6) 0.075(3) Uiso 0.686(11) 1 d D . P C 1
H95A H 0.350491 0.819700 0.456133 0.090 Uiso 0.686(11) 1 calc R U P C 1
H95B H 0.393822 0.800256 0.444049 0.090 Uiso 0.686(11) 1 calc R U P C 1
C96A C 0.3654(7) 0.6580(18) 0.4629(13) 0.186(10) Uiso 0.686(11) 1 d D . P C 1
H96A H 0.356551 0.639071 0.417814 0.223 Uiso 0.686(11) 1 calc R U P C 1
H96B H 0.387409 0.614332 0.473872 0.223 Uiso 0.686(11) 1 calc R U P C 1
O2B O 0.3511(3) 0.8257(10) 0.4566(6) 0.055(4) Uiso 0.314(11) 1 d D . P C 2
C93B C 0.3482(3) 0.7124(10) 0.4545(6) 0.030(3) Uiso 0.314(11) 1 d D . P C 2
H93C H 0.365258 0.681875 0.421120 0.036 Uiso 0.314(11) 1 calc R U P C 2
H93D H 0.322764 0.690352 0.442981 0.036 Uiso 0.314(11) 1 calc R U P C 2
C94B C 0.3582(6) 0.6735(15) 0.5242(9) 0.060(5) Uiso 0.314(11) 1 d D . P C 2
H94C H 0.379967 0.625223 0.522317 0.072 Uiso 0.314(11) 1 calc R U P C 2
H94D H 0.337489 0.632913 0.544004 0.072 Uiso 0.314(11) 1 calc R U P C 2
C95B C 0.3671(4) 0.7776(12) 0.5670(7) 0.039(4) Uiso 0.314(11) 1 d D . P C 2
H95C H 0.344978 0.807586 0.588932 0.046 Uiso 0.314(11) 1 calc R U P C 2
H95D H 0.386617 0.764273 0.600358 0.046 Uiso 0.314(11) 1 calc R U P C 2
C96B C 0.3807(4) 0.8496(14) 0.5086(8) 0.052(5) Uiso 0.314(11) 1 d D . P C 2
H96C H 0.381086 0.927204 0.520884 0.062 Uiso 0.314(11) 1 calc R U P C 2
H96D H 0.405391 0.827409 0.493027 0.062 Uiso 0.314(11) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.272(4) . ?
Mg1 N3 2.275(4) . ?
Mg1 N4 2.340(4) . ?
Mg1 N2 2.341(4) . ?
Mg1 Mg2 3.137(2) . ?
Mg1 H1 1.9211 . ?
Mg1 H2 2.0597 . ?
Mg2 N6 2.267(5) . ?
Mg2 N8 2.267(4) . ?
Mg2 N7 2.328(5) . ?
Mg2 N5 2.343(5) . ?
Mg2 H1 1.9429 . ?
Mg2 H2 1.9877 . ?
N1 C9 1.480(6) . ?
N1 C8 1.487(6) . ?
N1 C1 1.494(6) . ?
N2 C2 1.461(6) . ?
N2 C10 1.465(6) . ?
N2 C3 1.495(6) . ?
N3 C5 1.477(6) . ?
N3 C11 1.480(6) . ?
N3 C4 1.487(5) . ?
N4 C7 1.467(6) . ?
N4 C12 1.476(6) . ?
N4 C6 1.483(6) . ?
N5 C13A 1.392(16) . ?
N5 C20B 1.421(16) . ?
N5 C21 1.474(7) . ?
N5 C20A 1.537(12) . ?
N5 C13B 1.557(16) . ?
N6 C15A 1.357(10) . ?
N6 C14B 1.382(14) . ?
N6 C22 1.437(8) . ?
N6 C14A 1.623(12) . ?
N6 C15B 1.69(2) . ?
N7 C16B 1.30(2) . ?
N7 C23A 1.382(12) . ?
N7 C17A 1.475(18) . ?
N7 C17B 1.542(19) . ?
N7 C16A 1.589(11) . ?
N7 C23B 1.65(2) . ?
N8 C24A 1.42(2) . ?
N8 C19B 1.444(12) . ?
N8 C18A 1.448(17) . ?
N8 C18B 1.495(16) . ?
N8 C19A 1.504(14) . ?
N8 C24B 1.512(11) . ?
C1 C2 1.499(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.496(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.509(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.497(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A C14A 1.541(17) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.423(16) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.49(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.321(17) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C13B C14B 1.51(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.39(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.59(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.42(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
B1 C41 1.650(6) . ?
B1 C49 1.650(6) . ?
B1 C33 1.660(6) . ?
B1 C25 1.664(6) . ?
B2 C73 1.651(6) . ?
B2 C57 1.653(6) . ?
B2 C81 1.654(5) . ?
B2 C65 1.655(6) . ?
C25 C26 1.398(7) . ?
C25 C30 1.401(6) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(8) . ?
C27 C31 1.516(9) . ?
C28 C29 1.415(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 C32 1.501(7) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.397(6) . ?
C33 C34 1.411(6) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 C39 1.515(7) . ?
C36 C37 1.389(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(6) . ?
C37 C40 1.510(7) . ?
C38 H38 0.9500 . ?
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 C46 1.400(6) . ?
C41 C42 1.409(6) . ?
C42 C43 1.389(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.416(6) . ?
C43 C47 1.506(6) . ?
C44 C45 1.383(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(6) . ?
C45 C48 1.516(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.399(6) . ?
C49 C50 1.408(6) . ?
C50 C51 1.390(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(7) . ?
C51 C55 1.513(7) . ?
C52 C53 1.391(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(6) . ?
C53 C56 1.516(6) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.397(6) . ?
C57 C58 1.403(5) . ?
C58 C59 1.396(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(7) . ?
C59 C63 1.509(6) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(6) . ?
C61 C64 1.524(6) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.405(6) . ?
C65 C66 1.406(5) . ?
C66 C67 1.389(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.375(7) . ?
C67 C71 1.527(6) . ?
C68 C69 1.398(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(6) . ?
C69 C72 1.509(7) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.391(6) . ?
C73 C74 1.403(5) . ?
C74 C75 1.397(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.402(6) . ?
C75 C79 1.505(6) . ?
C76 C77 1.381(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(6) . ?
C77 C80 1.526(6) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(6) . ?
C81 C86 1.414(6) . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(7) . ?
C83 C87 1.502(7) . ?
C84 C85 1.388(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(7) . ?
C85 C88 1.514(7) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O1 C89 1.413(8) . ?
O1 C92 1.413(8) . ?
C89 C90B 1.375(13) . ?
C89 C90A 1.398(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C90A C91 1.532(12) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C91 1.609(13) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91 C92 1.479(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O2A C93A 1.42(2) . ?
O2A C96A 1.47(2) . ?
C93A C94A 1.559(19) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.51(2) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A C96A 1.501(19) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
O2B C93B 1.402(15) . ?
O2B C96B 1.529(17) . ?
C93B C94B 1.527(19) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B C95B 1.58(2) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B C96B 1.554(19) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?

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 124.91(15) . . ?
N1 Mg1 N4 77.29(14) . . ?
N3 Mg1 N4 78.11(13) . . ?
N1 Mg1 N2 77.45(13) . . ?
N3 Mg1 N2 77.46(13) . . ?
N4 Mg1 N2 124.56(14) . . ?
N1 Mg1 Mg2 119.37(11) . . ?
N3 Mg1 Mg2 115.70(10) . . ?
N4 Mg1 Mg2 118.79(10) . . ?
N2 Mg1 Mg2 116.63(11) . . ?
N1 Mg1 H1 130.9 . . ?
N3 Mg1 H1 95.5 . . ?
N4 Mg1 H1 86.6 . . ?
N2 Mg1 H1 144.6 . . ?
Mg2 Mg1 H1 36.0 . . ?
N1 Mg1 H2 93.3 . . ?
N3 Mg1 H2 131.8 . . ?
N4 Mg1 H2 144.9 . . ?
N2 Mg1 H2 84.8 . . ?
Mg2 Mg1 H2 38.4 . . ?
H1 Mg1 H2 74.2 . . ?
N6 Mg2 N8 122.30(18) . . ?
N6 Mg2 N7 76.1(2) . . ?
N8 Mg2 N7 78.51(18) . . ?
N6 Mg2 N5 77.86(19) . . ?
N8 Mg2 N5 76.16(16) . . ?
N7 Mg2 N5 125.2(2) . . ?
N6 Mg2 Mg1 118.76(14) . . ?
N8 Mg2 Mg1 118.93(12) . . ?
N7 Mg2 Mg1 118.52(18) . . ?
N5 Mg2 Mg1 116.30(12) . . ?
N6 Mg2 H1 123.8 . . ?
N8 Mg2 H1 104.0 . . ?
N7 Mg2 H1 84.7 . . ?
N5 Mg2 H1 148.5 . . ?
Mg1 Mg2 H1 35.5 . . ?
N6 Mg2 H2 104.5 . . ?
N8 Mg2 H2 118.2 . . ?
N7 Mg2 H2 156.4 . . ?
N5 Mg2 H2 77.0 . . ?
Mg1 Mg2 H2 40.0 . . ?
H1 Mg2 H2 75.4 . . ?
C9 N1 C8 109.9(4) . . ?
C9 N1 C1 108.0(4) . . ?
C8 N1 C1 109.2(4) . . ?
C9 N1 Mg1 112.7(3) . . ?
C8 N1 Mg1 107.2(3) . . ?
C1 N1 Mg1 109.7(3) . . ?
C2 N2 C10 110.0(4) . . ?
C2 N2 C3 110.8(4) . . ?
C10 N2 C3 108.6(4) . . ?
C2 N2 Mg1 106.3(3) . . ?
C10 N2 Mg1 112.9(3) . . ?
C3 N2 Mg1 108.3(3) . . ?
C5 N3 C11 107.2(4) . . ?
C5 N3 C4 110.2(3) . . ?
C11 N3 C4 109.2(3) . . ?
C5 N3 Mg1 109.3(3) . . ?
C11 N3 Mg1 113.3(3) . . ?
C4 N3 Mg1 107.7(3) . . ?
C7 N4 C12 108.8(4) . . ?
C7 N4 C6 110.6(4) . . ?
C12 N4 C6 108.8(4) . . ?
C7 N4 Mg1 108.8(3) . . ?
C12 N4 Mg1 113.9(3) . . ?
C6 N4 Mg1 105.8(2) . . ?
C13A N5 C21 114.0(8) . . ?
C20B N5 C21 123.7(8) . . ?
C13A N5 C20A 109.0(8) . . ?
C21 N5 C20A 99.1(7) . . ?
C20B N5 C13B 107.2(10) . . ?
C21 N5 C13B 102.7(7) . . ?
C13A N5 Mg2 110.8(7) . . ?
C20B N5 Mg2 106.2(6) . . ?
C21 N5 Mg2 113.0(4) . . ?
C20A N5 Mg2 110.2(5) . . ?
C13B N5 Mg2 101.5(7) . . ?
C15A N6 C22 115.0(6) . . ?
C14B N6 C22 127.1(8) . . ?
C15A N6 C14A 111.6(7) . . ?
C22 N6 C14A 97.5(7) . . ?
C14B N6 C15B 100.5(11) . . ?
C22 N6 C15B 97.2(9) . . ?
C15A N6 Mg2 112.7(5) . . ?
C14B N6 Mg2 110.1(6) . . ?
C22 N6 Mg2 113.9(3) . . ?
C14A N6 Mg2 104.6(5) . . ?
C15B N6 Mg2 102.6(8) . . ?
C23A N7 C17A 96.3(9) . . ?
C16B N7 C17B 122.4(13) . . ?
C23A N7 C16A 110.3(7) . . ?
C17A N7 C16A 119.2(8) . . ?
C16B N7 C23B 98.3(16) . . ?
C17B N7 C23B 114.3(13) . . ?
C16B N7 Mg2 115.1(10) . . ?
C23A N7 Mg2 117.8(6) . . ?
C17A N7 Mg2 108.7(7) . . ?
C17B N7 Mg2 103.1(8) . . ?
C16A N7 Mg2 105.1(5) . . ?
C23B N7 Mg2 102.3(10) . . ?
C24A N8 C18A 109.3(13) . . ?
C19B N8 C18B 114.3(7) . . ?
C24A N8 C19A 107.7(12) . . ?
C18A N8 C19A 104.6(10) . . ?
C19B N8 C24B 113.0(7) . . ?
C18B N8 C24B 106.8(7) . . ?
C24A N8 Mg2 111.7(9) . . ?
C19B N8 Mg2 108.3(5) . . ?
C18A N8 Mg2 111.3(8) . . ?
C18B N8 Mg2 105.3(6) . . ?
C19A N8 Mg2 111.8(6) . . ?
C24B N8 Mg2 108.8(4) . . ?
N1 C1 C2 110.8(4) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.8(4) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C4 111.5(4) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 111.0(4) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 111.5(4) . . ?
N3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.6(4) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 111.9(4) . . ?
N4 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N4 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 111.2(4) . . ?
N1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13A C14A 107.5(10) . . ?
N5 C13A H13A 110.2 . . ?
C14A C13A H13A 110.2 . . ?
N5 C13A H13B 110.2 . . ?
C14A C13A H13B 110.2 . . ?
H13A C13A H13B 108.5 . . ?
C13A C14A N6 108.6(9) . . ?
C13A C14A H14A 110.0 . . ?
N6 C14A H14A 110.0 . . ?
C13A C14A H14B 110.0 . . ?
N6 C14A H14B 110.0 . . ?
H14A C14A H14B 108.4 . . ?
N6 C15A C16A 111.7(8) . . ?
N6 C15A H15A 109.3 . . ?
C16A C15A H15A 109.3 . . ?
N6 C15A H15B 109.3 . . ?
C16A C15A H15B 109.3 . . ?
H15A C15A H15B 107.9 . . ?
C15A C16A N7 117.2(8) . . ?
C15A C16A H16A 108.0 . . ?
N7 C16A H16A 108.0 . . ?
C15A C16A H16B 108.0 . . ?
N7 C16A H16B 108.0 . . ?
H16A C16A H16B 107.2 . . ?
N7 C17A C18A 117.3(14) . . ?
N7 C17A H17A 108.0 . . ?
C18A C17A H17A 108.0 . . ?
N7 C17A H17B 108.0 . . ?
C18A C17A H17B 108.0 . . ?
H17A C17A H17B 107.2 . . ?
N8 C18A C17A 116.0(13) . . ?
N8 C18A H18A 108.3 . . ?
C17A C18A H18A 108.3 . . ?
N8 C18A H18B 108.3 . . ?
C17A C18A H18B 108.3 . . ?
H18A C18A H18B 107.4 . . ?
C20A C19A N8 121.3(10) . . ?
C20A C19A H19A 107.0 . . ?
N8 C19A H19A 107.0 . . ?
C20A C19A H19B 107.0 . . ?
N8 C19A H19B 107.0 . . ?
H19A C19A H19B 106.7 . . ?
C19A C20A N5 116.5(9) . . ?
C19A C20A H20A 108.2 . . ?
N5 C20A H20A 108.2 . . ?
C19A C20A H20B 108.2 . . ?
N5 C20A H20B 108.2 . . ?
H20A C20A H20B 107.3 . . ?
C14B C13B N5 115.1(10) . . ?
C14B C13B H13C 108.5 . . ?
N5 C13B H13C 108.5 . . ?
C14B C13B H13D 108.5 . . ?
N5 C13B H13D 108.5 . . ?
H13C C13B H13D 107.5 . . ?
N6 C14B C13B 104.5(13) . . ?
N6 C14B H14C 110.9 . . ?
C13B C14B H14C 110.9 . . ?
N6 C14B H14D 110.9 . . ?
C13B C14B H14D 110.9 . . ?
H14C C14B H14D 108.9 . . ?
C16B C15B N6 119.6(16) . . ?
C16B C15B H15C 107.4 . . ?
N6 C15B H15C 107.4 . . ?
C16B C15B H15D 107.4 . . ?
N6 C15B H15D 107.4 . . ?
H15C C15B H15D 107.0 . . ?
N7 C16B C15B 107.6(19) . . ?
N7 C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
N7 C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
N7 C17B C18B 102.0(11) . . ?
N7 C17B H17C 111.4 . . ?
C18B C17B H17C 111.4 . . ?
N7 C17B H17D 111.4 . . ?
C18B C17B H17D 111.4 . . ?
H17C C17B H17D 109.2 . . ?
N8 C18B C17B 103.9(11) . . ?
N8 C18B H18C 111.0 . . ?
C17B C18B H18C 111.0 . . ?
N8 C18B H18D 111.0 . . ?
C17B C18B H18D 111.0 . . ?
H18C C18B H18D 109.0 . . ?
C20B C19B N8 116.8(10) . . ?
C20B C19B H19C 108.1 . . ?
N8 C19B H19C 108.1 . . ?
C20B C19B H19D 108.1 . . ?
N8 C19B H19D 108.1 . . ?
H19C C19B H19D 107.3 . . ?
C19B C20B N5 122.4(11) . . ?
C19B C20B H20C 106.7 . . ?
N5 C20B H20C 106.7 . . ?
C19B C20B H20D 106.7 . . ?
N5 C20B H20D 106.7 . . ?
H20C C20B H20D 106.6 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23A H23A 109.5 . . ?
N7 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N7 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N8 C24A H24A 109.5 . . ?
N8 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
N8 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N7 C23B H23D 109.5 . . ?
N7 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N7 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N8 C24B H24D 109.5 . . ?
N8 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N8 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C41 B1 C49 109.0(3) . . ?
C41 B1 C33 110.0(3) . . ?
C49 B1 C33 109.5(3) . . ?
C41 B1 C25 108.9(3) . . ?
C49 B1 C25 109.4(3) . . ?
C33 B1 C25 110.0(3) . . ?
C73 B2 C57 109.2(3) . . ?
C73 B2 C81 107.6(3) . . ?
C57 B2 C81 110.1(3) . . ?
C73 B2 C65 109.6(3) . . ?
C57 B2 C65 111.5(3) . . ?
C81 B2 C65 108.7(3) . . ?
C26 C25 C30 114.9(4) . . ?
C26 C25 B1 121.1(4) . . ?
C30 C25 B1 123.9(4) . . ?
C27 C26 C25 124.3(5) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C28 118.5(5) . . ?
C26 C27 C31 121.6(6) . . ?
C28 C27 C31 119.8(5) . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 C32 122.4(5) . . ?
C28 C29 C32 119.4(5) . . ?
C29 C30 C25 124.0(4) . . ?
C29 C30 H30 118.0 . . ?
C25 C30 H30 118.0 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 115.6(4) . . ?
C38 C33 B1 123.9(4) . . ?
C34 C33 B1 120.5(4) . . ?
C35 C34 C33 123.3(4) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 C39 120.9(4) . . ?
C34 C35 C39 120.2(5) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 C40 121.8(4) . . ?
C38 C37 C40 119.2(5) . . ?
C33 C38 C37 122.7(4) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 114.8(4) . . ?
C46 C41 B1 124.1(4) . . ?
C42 C41 B1 120.9(4) . . ?
C43 C42 C41 123.9(4) . . ?
C43 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
C42 C43 C44 118.3(4) . . ?
C42 C43 C47 121.5(4) . . ?
C44 C43 C47 120.1(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 C48 119.7(4) . . ?
C46 C45 C48 120.4(4) . . ?
C45 C46 C41 123.3(4) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 115.5(4) . . ?
C54 C49 B1 123.4(4) . . ?
C50 C49 B1 121.1(4) . . ?
C51 C50 C49 123.4(4) . . ?
C51 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
C52 C51 C50 118.5(4) . . ?
C52 C51 C55 120.3(4) . . ?
C50 C51 C55 121.3(5) . . ?
C51 C52 C53 120.9(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C54 119.0(4) . . ?
C52 C53 C56 120.1(4) . . ?
C54 C53 C56 120.9(4) . . ?
C53 C54 C49 122.7(4) . . ?
C53 C54 H54 118.7 . . ?
C49 C54 H54 118.7 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 115.6(4) . . ?
C62 C57 B2 120.6(3) . . ?
C58 C57 B2 123.8(3) . . ?
C59 C58 C57 122.8(4) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C60 C59 C58 118.8(4) . . ?
C60 C59 C63 120.4(4) . . ?
C58 C59 C63 120.8(4) . . ?
C59 C60 C61 121.3(4) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C62 118.4(4) . . ?
C60 C61 C64 121.4(4) . . ?
C62 C61 C64 120.2(4) . . ?
C57 C62 C61 123.0(4) . . ?
C57 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 114.4(4) . . ?
C70 C65 B2 121.3(3) . . ?
C66 C65 B2 124.2(4) . . ?
C67 C66 C65 123.5(4) . . ?
C67 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
C68 C67 C66 119.4(4) . . ?
C68 C67 C71 120.6(4) . . ?
C66 C67 C71 120.0(4) . . ?
C67 C68 C69 120.5(4) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 118.2(4) . . ?
C70 C69 C72 120.7(4) . . ?
C68 C69 C72 121.0(4) . . ?
C69 C70 C65 123.9(4) . . ?
C69 C70 H70 118.0 . . ?
C65 C70 H70 118.0 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 115.7(4) . . ?
C78 C73 B2 122.0(3) . . ?
C74 C73 B2 122.0(3) . . ?
C75 C74 C73 123.2(4) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C74 C75 C76 118.3(4) . . ?
C74 C75 C79 121.4(4) . . ?
C76 C75 C79 120.2(4) . . ?
C77 C76 C75 120.6(4) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 119.0(4) . . ?
C76 C77 C80 120.3(4) . . ?
C78 C77 C80 120.7(4) . . ?
C73 C78 C77 123.2(4) . . ?
C73 C78 H78 118.4 . . ?
C77 C78 H78 118.4 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 115.8(4) . . ?
C82 C81 B2 121.3(3) . . ?
C86 C81 B2 122.9(4) . . ?
C83 C82 C81 124.2(4) . . ?
C83 C82 H82 117.9 . . ?
C81 C82 H82 117.9 . . ?
C84 C83 C82 118.1(5) . . ?
C84 C83 C87 120.6(4) . . ?
C82 C83 C87 121.3(4) . . ?
C83 C84 C85 120.7(4) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C84 C85 C86 120.1(4) . . ?
C84 C85 C88 118.8(5) . . ?
C86 C85 C88 121.1(6) . . ?
C85 C86 C81 121.0(5) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O1 C92 106.9(5) . . ?
C90B C89 O1 110.0(7) . . ?
C90A C89 O1 110.1(7) . . ?
C90A C89 H89A 109.6 . . ?
O1 C89 H89A 109.6 . . ?
C90A C89 H89B 109.6 . . ?
O1 C89 H89B 109.6 . . ?
H89A C89 H89B 108.2 . . ?
C90B C89 H89C 109.7 . . ?
O1 C89 H89C 109.7 . . ?
C90B C89 H89D 109.7 . . ?
O1 C89 H89D 109.7 . . ?
H89C C89 H89D 108.2 . . ?
C89 C90A C91 103.9(8) . . ?
C89 C90A H90A 111.0 . . ?
C91 C90A H90A 111.0 . . ?
C89 C90A H90B 111.0 . . ?
C91 C90A H90B 111.0 . . ?
H90A C90A H90B 109.0 . . ?
C89 C90B C91 101.1(8) . . ?
C89 C90B H90C 111.6 . . ?
C91 C90B H90C 111.6 . . ?
C89 C90B H90D 111.6 . . ?
C91 C90B H90D 111.6 . . ?
H90C C90B H90D 109.4 . . ?
C92 C91 C90A 99.8(6) . . ?
C92 C91 C90B 104.1(6) . . ?
C92 C91 H91A 111.8 . . ?
C90A C91 H91A 111.8 . . ?
C92 C91 H91B 111.8 . . ?
C90A C91 H91B 111.8 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 110.9 . . ?
C90B C91 H91C 110.9 . . ?
C92 C91 H91D 110.9 . . ?
C90B C91 H91D 110.9 . . ?
H91C C91 H91D 109.0 . . ?
O1 C92 C91 106.5(5) . . ?
O1 C92 H92A 110.4 . . ?
C91 C92 H92A 110.4 . . ?
O1 C92 H92B 110.4 . . ?
C91 C92 H92B 110.4 . . ?
H92A C92 H92B 108.6 . . ?
C93A O2A C96A 97.6(19) . . ?
O2A C93A C94A 109.9(16) . . ?
O2A C93A H93A 109.7 . . ?
C94A C93A H93A 109.7 . . ?
O2A C93A H93B 109.7 . . ?
C94A C93A H93B 109.7 . . ?
H93A C93A H93B 108.2 . . ?
C95A C94A C93A 97.0(11) . . ?
C95A C94A H94A 112.4 . . ?
C93A C94A H94A 112.4 . . ?
C95A C94A H94B 112.4 . . ?
C93A C94A H94B 112.4 . . ?
H94A C94A H94B 109.9 . . ?
C96A C95A C94A 103.9(13) . . ?
C96A C95A H95A 111.0 . . ?
C94A C95A H95A 111.0 . . ?
C96A C95A H95B 111.0 . . ?
C94A C95A H95B 111.0 . . ?
H95A C95A H95B 109.0 . . ?
O2A C96A C95A 97.9(17) . . ?
O2A C96A H96A 112.2 . . ?
C95A C96A H96A 112.2 . . ?
O2A C96A H96B 112.2 . . ?
C95A C96A H96B 112.2 . . ?
H96A C96A H96B 109.8 . . ?
C93B O2B C96B 105.4(11) . . ?
O2B C93B C94B 105.6(11) . . ?
O2B C93B H93C 110.6 . . ?
C94B C93B H93C 110.6 . . ?
O2B C93B H93D 110.6 . . ?
C94B C93B H93D 110.6 . . ?
H93C C93B H93D 108.8 . . ?
C93B C94B C95B 107.1(12) . . ?
C93B C94B H94C 110.3 . . ?
C95B C94B H94C 110.3 . . ?
C93B C94B H94D 110.3 . . ?
C95B C94B H94D 110.3 . . ?
H94C C94B H94D 108.5 . . ?
C96B C95B C94B 96.7(11) . . ?
C96B C95B H95C 112.4 . . ?
C94B C95B H95C 112.4 . . ?
C96B C95B H95D 112.4 . . ?
C94B C95B H95D 112.4 . . ?
H95C C95B H95D 110.0 . . ?
O2B C96B C95B 100.6(11) . . ?
O2B C96B H96C 111.6 . . ?
C95B C96B H96C 111.6 . . ?
O2B C96B H96D 111.6 . . ?
C95B C96B H96D 111.6 . . ?
H96C C96B H96D 109.4 . . ?

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
C9 N1 C1 C2 160.1(4) . . . . ?
C8 N1 C1 C2 -80.4(5) . . . . ?
Mg1 N1 C1 C2 36.9(5) . . . . ?
C10 N2 C2 C1 -78.1(5) . . . . ?
C3 N2 C2 C1 161.8(4) . . . . ?
Mg1 N2 C2 C1 44.4(5) . . . . ?
N1 C1 C2 N2 -56.8(6) . . . . ?
C2 N2 C3 C4 -82.4(5) . . . . ?
C10 N2 C3 C4 156.7(4) . . . . ?
Mg1 N2 C3 C4 33.8(4) . . . . ?
C5 N3 C4 C3 166.4(4) . . . . ?
C11 N3 C4 C3 -76.1(5) . . . . ?
Mg1 N3 C4 C3 47.3(4) . . . . ?
N2 C3 C4 N3 -56.1(5) . . . . ?
C11 N3 C5 C6 161.1(4) . . . . ?
C4 N3 C5 C6 -80.1(4) . . . . ?
Mg1 N3 C5 C6 38.0(4) . . . . ?
C7 N4 C6 C5 160.6(4) . . . . ?
C12 N4 C6 C5 -79.9(5) . . . . ?
Mg1 N4 C6 C5 43.0(4) . . . . ?
N3 C5 C6 N4 -56.9(5) . . . . ?
C12 N4 C7 C8 157.1(4) . . . . ?
C6 N4 C7 C8 -83.4(5) . . . . ?
Mg1 N4 C7 C8 32.4(5) . . . . ?
C9 N1 C8 C7 -75.5(5) . . . . ?
C1 N1 C8 C7 166.1(4) . . . . ?
Mg1 N1 C8 C7 47.3(4) . . . . ?
N4 C7 C8 N1 -55.3(5) . . . . ?
C21 N5 C13A C14A -84.0(11) . . . . ?
C20A N5 C13A C14A 166.4(9) . . . . ?
Mg2 N5 C13A C14A 44.9(11) . . . . ?
N5 C13A C14A N6 -62.7(12) . . . . ?
C15A N6 C14A C13A -75.6(10) . . . . ?
C22 N6 C14A C13A 163.7(8) . . . . ?
Mg2 N6 C14A C13A 46.5(9) . . . . ?
C22 N6 C15A C16A -87.0(9) . . . . ?
C14A N6 C15A C16A 163.2(8) . . . . ?
Mg2 N6 C15A C16A 45.9(10) . . . . ?
N6 C15A C16A N7 -43.4(12) . . . . ?
C23A N7 C16A C15A 146.2(9) . . . . ?
C17A N7 C16A C15A -103.9(12) . . . . ?
Mg2 N7 C16A C15A 18.2(9) . . . . ?
C23A N7 C17A C18A -143.7(18) . . . . ?
C16A N7 C17A C18A 98.8(17) . . . . ?
Mg2 N7 C17A C18A -21.5(19) . . . . ?
C24A N8 C18A C17A 97(2) . . . . ?
C19A N8 C18A C17A -148(2) . . . . ?
Mg2 N8 C18A C17A -27(2) . . . . ?
N7 C17A C18A N8 34(3) . . . . ?
C24A N8 C19A C20A -107.1(16) . . . . ?
C18A N8 C19A C20A 136.6(16) . . . . ?
Mg2 N8 C19A C20A 16.0(16) . . . . ?
N8 C19A C20A N5 -24.1(18) . . . . ?
C13A N5 C20A C19A -102.8(13) . . . . ?
C21 N5 C20A C19A 137.9(11) . . . . ?
Mg2 N5 C20A C19A 19.1(13) . . . . ?
C20B N5 C13B C14B 74.7(18) . . . . ?
C21 N5 C13B C14B -153.6(14) . . . . ?
Mg2 N5 C13B C14B -36.5(16) . . . . ?
C22 N6 C14B C13B 91.9(12) . . . . ?
C15B N6 C14B C13B -160.6(14) . . . . ?
Mg2 N6 C14B C13B -53.0(15) . . . . ?
N5 C13B C14B N6 62.7(19) . . . . ?
C14B N6 C15B C16B 135.5(19) . . . . ?
C22 N6 C15B C16B -94.6(19) . . . . ?
Mg2 N6 C15B C16B 22(2) . . . . ?
C17B N7 C16B C15B -80(2) . . . . ?
C23B N7 C16B C15B 154.6(19) . . . . ?
Mg2 N7 C16B C15B 47(2) . . . . ?
N6 C15B C16B N7 -46(3) . . . . ?
C16B N7 C17B C18B -174.5(16) . . . . ?
C23B N7 C17B C18B -56.2(18) . . . . ?
Mg2 N7 C17B C18B 54.0(12) . . . . ?
C19B N8 C18B C17B -63.7(13) . . . . ?
C24B N8 C18B C17B 170.6(10) . . . . ?
Mg2 N8 C18B C17B 55.0(11) . . . . ?
N7 C17B C18B N8 -76.0(14) . . . . ?
C18B N8 C19B C20B 147.9(12) . . . . ?
C24B N8 C19B C20B -89.7(13) . . . . ?
Mg2 N8 C19B C20B 30.8(13) . . . . ?
N8 C19B C20B N5 -12(2) . . . . ?
C21 N5 C20B C19B 120.4(13) . . . . ?
C13B N5 C20B C19B -120.6(15) . . . . ?
Mg2 N5 C20B C19B -12.7(16) . . . . ?
C41 B1 C25 C26 -90.4(5) . . . . ?
C49 B1 C25 C26 28.7(5) . . . . ?
C33 B1 C25 C26 148.9(4) . . . . ?
C41 B1 C25 C30 85.6(5) . . . . ?
C49 B1 C25 C30 -155.4(4) . . . . ?
C33 B1 C25 C30 -35.1(5) . . . . ?
C30 C25 C26 C27 -0.1(7) . . . . ?
B1 C25 C26 C27 176.3(5) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C25 C26 C27 C31 179.1(6) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
C31 C27 C28 C29 -179.0(6) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C27 C28 C29 C32 179.0(5) . . . . ?
C28 C29 C30 C25 0.5(7) . . . . ?
C32 C29 C30 C25 -178.6(5) . . . . ?
C26 C25 C30 C29 -0.4(6) . . . . ?
B1 C25 C30 C29 -176.6(4) . . . . ?
C41 B1 C33 C38 131.7(4) . . . . ?
C49 B1 C33 C38 11.9(5) . . . . ?
C25 B1 C33 C38 -108.3(4) . . . . ?
C41 B1 C33 C34 -47.2(5) . . . . ?
C49 B1 C33 C34 -167.0(4) . . . . ?
C25 B1 C33 C34 72.8(5) . . . . ?
C38 C33 C34 C35 0.7(6) . . . . ?
B1 C33 C34 C35 179.7(4) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C33 C34 C35 C39 -179.3(4) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C39 C35 C36 C37 178.0(4) . . . . ?
C35 C36 C37 C38 1.7(7) . . . . ?
C35 C36 C37 C40 -178.6(4) . . . . ?
C34 C33 C38 C37 -1.2(6) . . . . ?
B1 C33 C38 C37 179.9(4) . . . . ?
C36 C37 C38 C33 0.0(6) . . . . ?
C40 C37 C38 C33 -179.7(4) . . . . ?
C49 B1 C41 C46 99.3(4) . . . . ?
C33 B1 C41 C46 -20.7(5) . . . . ?
C25 B1 C41 C46 -141.4(4) . . . . ?
C49 B1 C41 C42 -76.1(4) . . . . ?
C33 B1 C41 C42 163.8(3) . . . . ?
C25 B1 C41 C42 43.2(5) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
B1 C41 C42 C43 175.8(4) . . . . ?
C41 C42 C43 C44 3.1(6) . . . . ?
C41 C42 C43 C47 -178.3(4) . . . . ?
C42 C43 C44 C45 -3.7(6) . . . . ?
C47 C43 C44 C45 177.7(4) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C43 C44 C45 C48 -178.0(4) . . . . ?
C44 C45 C46 C41 2.1(6) . . . . ?
C48 C45 C46 C41 -178.7(4) . . . . ?
C42 C41 C46 C45 -2.7(5) . . . . ?
B1 C41 C46 C45 -178.3(3) . . . . ?
C41 B1 C49 C54 -10.8(5) . . . . ?
C33 B1 C49 C54 109.6(4) . . . . ?
C25 B1 C49 C54 -129.8(4) . . . . ?
C41 B1 C49 C50 171.1(4) . . . . ?
C33 B1 C49 C50 -68.5(5) . . . . ?
C25 B1 C49 C50 52.0(5) . . . . ?
C54 C49 C50 C51 -2.0(6) . . . . ?
B1 C49 C50 C51 176.3(4) . . . . ?
C49 C50 C51 C52 1.3(7) . . . . ?
C49 C50 C51 C55 -179.3(5) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
C55 C51 C52 C53 -179.0(5) . . . . ?
C51 C52 C53 C54 -1.2(7) . . . . ?
C51 C52 C53 C56 178.1(4) . . . . ?
C52 C53 C54 C49 0.4(6) . . . . ?
C56 C53 C54 C49 -178.9(4) . . . . ?
C50 C49 C54 C53 1.1(6) . . . . ?
B1 C49 C54 C53 -177.1(4) . . . . ?
C73 B2 C57 C62 53.2(5) . . . . ?
C81 B2 C57 C62 171.1(4) . . . . ?
C65 B2 C57 C62 -68.1(4) . . . . ?
C73 B2 C57 C58 -125.8(4) . . . . ?
C81 B2 C57 C58 -7.9(5) . . . . ?
C65 B2 C57 C58 112.9(4) . . . . ?
C62 C57 C58 C59 1.0(6) . . . . ?
B2 C57 C58 C59 -179.9(4) . . . . ?
C57 C58 C59 C60 0.5(6) . . . . ?
C57 C58 C59 C63 -178.6(4) . . . . ?
C58 C59 C60 C61 -1.2(6) . . . . ?
C63 C59 C60 C61 177.8(4) . . . . ?
C59 C60 C61 C62 0.4(7) . . . . ?
C59 C60 C61 C64 -179.4(5) . . . . ?
C58 C57 C62 C61 -1.9(6) . . . . ?
B2 C57 C62 C61 179.0(4) . . . . ?
C60 C61 C62 C57 1.2(7) . . . . ?
C64 C61 C62 C57 -178.9(4) . . . . ?
C73 B2 C65 C70 80.6(4) . . . . ?
C57 B2 C65 C70 -158.3(3) . . . . ?
C81 B2 C65 C70 -36.7(5) . . . . ?
C73 B2 C65 C66 -95.7(4) . . . . ?
C57 B2 C65 C66 25.3(5) . . . . ?
C81 B2 C65 C66 147.0(4) . . . . ?
C70 C65 C66 C67 -1.2(6) . . . . ?
B2 C65 C66 C67 175.4(4) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C65 C66 C67 C71 -178.2(4) . . . . ?
C66 C67 C68 C69 1.1(6) . . . . ?
C71 C67 C68 C69 179.6(4) . . . . ?
C67 C68 C69 C70 -1.7(6) . . . . ?
C67 C68 C69 C72 177.7(4) . . . . ?
C68 C69 C70 C65 0.8(6) . . . . ?
C72 C69 C70 C65 -178.5(4) . . . . ?
C66 C65 C70 C69 0.5(6) . . . . ?
B2 C65 C70 C69 -176.1(4) . . . . ?
C57 B2 C73 C78 27.6(5) . . . . ?
C81 B2 C73 C78 -91.9(4) . . . . ?
C65 B2 C73 C78 150.0(4) . . . . ?
C57 B2 C73 C74 -159.0(3) . . . . ?
C81 B2 C73 C74 81.5(4) . . . . ?
C65 B2 C73 C74 -36.6(5) . . . . ?
C78 C73 C74 C75 0.9(6) . . . . ?
B2 C73 C74 C75 -172.9(4) . . . . ?
C73 C74 C75 C76 -0.5(6) . . . . ?
C73 C74 C75 C79 179.1(4) . . . . ?
C74 C75 C76 C77 -0.2(7) . . . . ?
C79 C75 C76 C77 -179.8(4) . . . . ?
C75 C76 C77 C78 0.4(7) . . . . ?
C75 C76 C77 C80 -178.1(5) . . . . ?
C74 C73 C78 C77 -0.6(6) . . . . ?
B2 C73 C78 C77 173.1(4) . . . . ?
C76 C77 C78 C73 0.0(7) . . . . ?
C80 C77 C78 C73 178.5(4) . . . . ?
C73 B2 C81 C82 -162.4(4) . . . . ?
C57 B2 C81 C82 78.7(5) . . . . ?
C65 B2 C81 C82 -43.7(5) . . . . ?
C73 B2 C81 C86 17.6(5) . . . . ?
C57 B2 C81 C86 -101.4(4) . . . . ?
C65 B2 C81 C86 136.2(4) . . . . ?
C86 C81 C82 C83 -1.6(7) . . . . ?
B2 C81 C82 C83 178.3(4) . . . . ?
C81 C82 C83 C84 0.1(8) . . . . ?
C81 C82 C83 C87 -179.4(5) . . . . ?
C82 C83 C84 C85 0.8(9) . . . . ?
C87 C83 C84 C85 -179.7(6) . . . . ?
C83 C84 C85 C86 -0.1(10) . . . . ?
C83 C84 C85 C88 -179.8(7) . . . . ?
C84 C85 C86 C81 -1.5(9) . . . . ?
C88 C85 C86 C81 178.2(7) . . . . ?
C82 C81 C86 C85 2.3(7) . . . . ?
B2 C81 C86 C85 -177.6(5) . . . . ?
C92 O1 C89 C90B -36.3(12) . . . . ?
C92 O1 C89 C90A 0.1(11) . . . . ?
O1 C89 C90A C91 -21.6(12) . . . . ?
O1 C89 C90B C91 31.4(12) . . . . ?
C89 C90A C91 C92 33.3(11) . . . . ?
C89 C90B C91 C92 -16.4(12) . . . . ?
C89 O1 C92 C91 22.6(10) . . . . ?
C90A C91 C92 O1 -34.0(10) . . . . ?
C90B C91 C92 O1 -3.8(11) . . . . ?
C96A O2A C93A C94A 40(3) . . . . ?
O2A C93A C94A C95A -8(2) . . . . ?
C93A C94A C95A C96A -27.2(19) . . . . ?
C93A O2A C96A C95A -55(2) . . . . ?
C94A C95A C96A O2A 53(2) . . . . ?
C96B O2B C93B C94B 29.5(15) . . . . ?
O2B C93B C94B C95B 0.4(17) . . . . ?
C93B C94B C95B C96B -28.6(16) . . . . ?
C93B O2B C96B C95B -49.1(14) . . . . ?
C94B C95B C96B O2B 44.6(14) . . . . ?

_refine_diff_density_max         1.579
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.053

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1891832'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H36 B, C18 H42 B Mg N4 O2, C6 H12, 3(C4 H8 O)'
_chemical_formula_sum            'C68 H114 B2 Mg N4 O5'
_chemical_formula_weight         1113.56

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'
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0615(4)
_cell_length_b                   13.3505(5)
_cell_length_c                   21.4909(9)
_cell_angle_alpha                83.123(3)
_cell_angle_beta                 77.706(3)
_cell_angle_gamma                85.097(3)
_cell_volume                     3350.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28566
_cell_measurement_theta_min      4.87
_cell_measurement_theta_max      72.24

_exptl_crystal_description       colourless
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_process_details   'STOE X-Res 32'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'


_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            21480
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.677
_diffrn_reflns_theta_max         71.467
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.839
_reflns_number_total             11298
_reflns_number_gt                7647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SIR-92 (Altomare)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg)'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1848P)²+0.6646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11298
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2843
_refine_ls_wR_factor_gt          0.2600
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.14742(8) 0.49472(7) 0.33320(5) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.3215(2) 0.4936(2) 0.27333(14) 0.0275(6) Uani 1 1 d . . . . .
N2 N 0.2279(2) 0.6031(2) 0.38293(14) 0.0257(6) Uani 1 1 d . . . . .
N3 N 0.0108(2) 0.6179(2) 0.34314(14) 0.0274(6) Uani 1 1 d . . . . .
N4 N 0.1053(2) 0.5092(2) 0.23385(14) 0.0274(6) Uani 1 1 d . . . . .
O1 O 0.1228(2) 0.35305(18) 0.36818(12) 0.0338(6) Uani 1 1 d . . . . .
O2 O 0.0765(3) 0.2857(2) 0.47630(13) 0.0418(7) Uani 1 1 d . . . . .
B1 B 0.1293(4) 0.3706(3) 0.4368(2) 0.0330(9) Uani 1 1 d . . . . .
H1A H 0.216(4) 0.379(3) 0.434(2) 0.045(12) Uiso 1 1 d . . . . .
H1B H 0.081(4) 0.442(3) 0.453(2) 0.036(11) Uiso 1 1 d . . . . .
C1 C 0.3757(3) 0.5852(3) 0.2842(2) 0.0424(9) Uani 1 1 d . . . . .
H1C H 0.459066 0.576341 0.269119 0.051 Uiso 1 1 calc R U . . .
H1D H 0.347761 0.645102 0.258720 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3505(3) 0.6032(3) 0.3523(2) 0.0417(9) Uani 1 1 d . . . . .
H2A H 0.378825 0.669169 0.356071 0.050 Uiso 1 1 calc R U . . .
H2B H 0.392652 0.550271 0.376032 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1730(3) 0.7021(3) 0.3634(2) 0.0439(10) Uani 1 1 d . . . . .
H3A H 0.202445 0.721418 0.317247 0.053 Uiso 1 1 calc R U . . .
H3B H 0.192833 0.754346 0.387542 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0474(3) 0.6988(3) 0.3754(2) 0.0448(10) Uani 1 1 d . . . . .
H4A H 0.014353 0.765127 0.359744 0.054 Uiso 1 1 calc R U . . .
H4B H 0.017416 0.687069 0.422050 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0042(4) 0.6586(3) 0.2789(2) 0.0466(10) Uani 1 1 d . . . . .
H5A H 0.055251 0.706567 0.260180 0.056 Uiso 1 1 calc R U . . .
H5B H -0.078967 0.696871 0.282424 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0018(4) 0.5803(4) 0.2356(2) 0.0484(10) Uani 1 1 d . . . . .
H6A H 0.001628 0.613226 0.191790 0.058 Uiso 1 1 calc R U . . .
H6B H -0.066854 0.540983 0.249365 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2053(3) 0.5584(3) 0.1933(2) 0.0408(9) Uani 1 1 d . . . . .
H7A H 0.204078 0.629130 0.203127 0.049 Uiso 1 1 calc R U . . .
H7B H 0.201499 0.559762 0.147612 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3138(3) 0.5030(3) 0.20452(18) 0.0359(8) Uani 1 1 d . . . . .
H8A H 0.318472 0.434623 0.190277 0.043 Uiso 1 1 calc R U . . .
H8B H 0.379044 0.539327 0.178549 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3893(3) 0.4011(3) 0.2887(2) 0.0447(10) Uani 1 1 d . . . . .
H9A H 0.387302 0.391516 0.334853 0.067 Uiso 1 1 calc R U . . .
H9B H 0.468111 0.406840 0.265402 0.067 Uiso 1 1 calc R U . . .
H9C H 0.357886 0.343080 0.276146 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2203(4) 0.5943(4) 0.4528(2) 0.0491(11) Uani 1 1 d . . . . .
H10A H 0.140229 0.594102 0.474799 0.074 Uiso 1 1 calc R U . . .
H10B H 0.254873 0.651785 0.463925 0.074 Uiso 1 1 calc R U . . .
H10C H 0.260596 0.531229 0.466218 0.074 Uiso 1 1 calc R U . . .
C11 C -0.0978(3) 0.5849(3) 0.3831(2) 0.0436(10) Uani 1 1 d . . . . .
H11A H -0.124915 0.531428 0.363750 0.065 Uiso 1 1 calc R U . . .
H11B H -0.154249 0.642414 0.386151 0.065 Uiso 1 1 calc R U . . .
H11C H -0.086339 0.559062 0.426096 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0810(4) 0.4209(3) 0.2062(2) 0.0512(11) Uani 1 1 d . . . . .
H12A H 0.144601 0.369981 0.205630 0.077 Uiso 1 1 calc R U . . .
H12B H 0.070438 0.440944 0.162355 0.077 Uiso 1 1 calc R U . . .
H12C H 0.011485 0.392518 0.232067 0.077 Uiso 1 1 calc R U . . .
C13 C 0.0618(4) 0.2626(3) 0.3725(2) 0.0426(9) Uani 1 1 d . . . . .
C14 C 0.1125(6) 0.2044(3) 0.3152(2) 0.0675(16) Uani 1 1 d . . . . .
H14A H 0.090135 0.239896 0.276695 0.101 Uiso 1 1 calc R U . . .
H14B H 0.084385 0.136343 0.322919 0.101 Uiso 1 1 calc R U . . .
H14C H 0.195569 0.199500 0.309050 0.101 Uiso 1 1 calc R U . . .
C15 C -0.0643(4) 0.2927(4) 0.3771(2) 0.0519(11) Uani 1 1 d . . . . .
H15A H -0.094797 0.322214 0.417390 0.078 Uiso 1 1 calc R U . . .
H15B H -0.105078 0.232782 0.375949 0.078 Uiso 1 1 calc R U . . .
H15C H -0.074062 0.342525 0.341005 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0849(4) 0.2066(3) 0.4365(2) 0.0477(10) Uani 1 1 d . . . . .
C17 C 0.2045(6) 0.1537(4) 0.4285(3) 0.0704(17) Uani 1 1 d . . . . .
H17A H 0.260032 0.199918 0.403208 0.106 Uiso 1 1 calc R U . . .
H17B H 0.206815 0.093166 0.406501 0.106 Uiso 1 1 calc R U . . .
H17C H 0.222860 0.134340 0.470768 0.106 Uiso 1 1 calc R U . . .
C18 C -0.0050(6) 0.1331(4) 0.4701(3) 0.0773(19) Uani 1 1 d . . . . .
H18A H 0.010135 0.106936 0.512326 0.116 Uiso 1 1 calc R U . . .
H18B H -0.002138 0.076760 0.444358 0.116 Uiso 1 1 calc R U . . .
H18C H -0.080539 0.168331 0.475331 0.116 Uiso 1 1 calc R U . . .
B2 B 0.6321(3) 0.8152(3) 0.22146(18) 0.0222(7) Uani 1 1 d . . . . .
C19 C 0.6540(3) 0.9030(2) 0.26404(16) 0.0249(7) Uani 1 1 d . . . . .
C20 C 0.7331(3) 0.8895(2) 0.30415(17) 0.0276(7) Uani 1 1 d . . . . .
H20 H 0.771112 0.824695 0.309520 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7589(3) 0.9664(3) 0.33668(19) 0.0332(8) Uani 1 1 d . . . . .
C22 C 0.7034(3) 1.0612(3) 0.32908(19) 0.0344(8) Uani 1 1 d . . . . .
H22 H 0.719551 1.114060 0.351103 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6246(3) 1.0798(3) 0.28971(19) 0.0342(8) Uani 1 1 d . . . . .
C24 C 0.6020(3) 1.0016(2) 0.25766(18) 0.0291(7) Uani 1 1 d . . . . .
H24 H 0.549168 1.015222 0.230205 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8464(3) 0.9478(3) 0.3780(2) 0.0408(9) Uani 1 1 d . . . . .
H25A H 0.844779 0.877919 0.398007 0.061 Uiso 1 1 calc R U . . .
H25B H 0.829326 0.994223 0.411285 0.061 Uiso 1 1 calc R U . . .
H25C H 0.921969 0.959232 0.351493 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5632(4) 1.1828(3) 0.2820(2) 0.0465(10) Uani 1 1 d . . . . .
H26A H 0.509473 1.181180 0.253830 0.070 Uiso 1 1 calc R U . . .
H26B H 0.618621 1.233283 0.263223 0.070 Uiso 1 1 calc R U . . .
H26C H 0.521789 1.200700 0.324013 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5013(3) 0.8212(2) 0.21000(17) 0.0242(6) Uani 1 1 d . . . . .
C28 C 0.4785(3) 0.7785(2) 0.15775(17) 0.0259(7) Uani 1 1 d . . . . .
H28 H 0.539432 0.743696 0.131469 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3707(3) 0.7845(2) 0.14225(18) 0.0300(7) Uani 1 1 d . . . . .
C30 C 0.2807(3) 0.8342(2) 0.18176(19) 0.0311(8) Uani 1 1 d . . . . .
H30 H 0.207083 0.839789 0.171945 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2975(3) 0.8751(2) 0.23484(18) 0.0296(7) Uani 1 1 d . . . . .
C32 C 0.4062(3) 0.8666(2) 0.24882(17) 0.0258(7) Uani 1 1 d . . . . .
H32 H 0.416146 0.892733 0.286332 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3545(3) 0.7402(3) 0.08404(19) 0.0359(8) Uani 1 1 d . . . . .
H33A H 0.398678 0.776230 0.045540 0.054 Uiso 1 1 calc R U . . .
H33B H 0.273758 0.746982 0.081994 0.054 Uiso 1 1 calc R U . . .
H33C H 0.380439 0.668538 0.086576 0.054 Uiso 1 1 calc R U . . .
C34 C 0.2014(3) 0.9332(3) 0.2752(2) 0.0381(9) Uani 1 1 d . . . . .
H34A H 0.209439 0.923191 0.319943 0.057 Uiso 1 1 calc R U . . .
H34B H 0.128654 0.908900 0.271866 0.057 Uiso 1 1 calc R U . . .
H34C H 0.203621 1.005315 0.259853 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6546(2) 0.6998(2) 0.25529(15) 0.0210(6) Uani 1 1 d . . . . .
C36 C 0.6240(3) 0.6753(3) 0.32186(16) 0.0258(7) Uani 1 1 d . . . . .
H36 H 0.596051 0.728241 0.347974 0.031 Uiso 1 1 calc R U . . .
C37 C 0.6329(3) 0.5768(3) 0.35147(17) 0.0291(7) Uani 1 1 d . . . . .
C38 C 0.6727(3) 0.4991(2) 0.31362(18) 0.0291(7) Uani 1 1 d . . . . .
H38 H 0.678907 0.431743 0.333214 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7038(2) 0.5181(2) 0.24759(17) 0.0262(7) Uani 1 1 d . . . . .
C40 C 0.6942(2) 0.6182(2) 0.21957(16) 0.0226(6) Uani 1 1 d . . . . .
H40 H 0.715467 0.631067 0.174320 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5999(3) 0.5566(3) 0.42412(19) 0.0436(10) Uani 1 1 d . . . . .
H41A H 0.658758 0.579462 0.443336 0.065 Uiso 1 1 calc R U . . .
H41B H 0.592486 0.483942 0.436245 0.065 Uiso 1 1 calc R U . . .
H41C H 0.527187 0.593295 0.439512 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7447(3) 0.4327(3) 0.2067(2) 0.0380(9) Uani 1 1 d . . . . .
H42A H 0.680185 0.408802 0.192859 0.057 Uiso 1 1 calc R U . . .
H42B H 0.779359 0.377131 0.231709 0.057 Uiso 1 1 calc R U . . .
H42C H 0.801127 0.456676 0.169122 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7210(3) 0.8397(2) 0.15221(16) 0.0231(6) Uani 1 1 d . . . . .
C44 C 0.6900(3) 0.9052(2) 0.10181(17) 0.0272(7) Uani 1 1 d . . . . .
H44 H 0.613306 0.931403 0.106637 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7654(3) 0.9337(2) 0.04518(17) 0.0296(7) Uani 1 1 d . . . . .
C46 C 0.8779(3) 0.8958(3) 0.03749(18) 0.0322(8) Uani 1 1 d . . . . .
H46 H 0.930316 0.914103 -0.001135 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9146(3) 0.8311(3) 0.08600(18) 0.0312(7) Uani 1 1 d . . . . .
C48 C 0.8359(3) 0.8046(2) 0.14268(17) 0.0263(7) Uani 1 1 d . . . . .
H48 H 0.861332 0.761258 0.175887 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7268(4) 1.0064(3) -0.0066(2) 0.0434(9) Uani 1 1 d . . . . .
H49A H 0.647753 0.995741 -0.007277 0.065 Uiso 1 1 calc R U . . .
H49B H 0.775226 0.994698 -0.048200 0.065 Uiso 1 1 calc R U . . .
H49C H 0.732527 1.075981 0.002129 0.065 Uiso 1 1 calc R U . . .
C50 C 1.0362(3) 0.7901(3) 0.0784(2) 0.0434(9) Uani 1 1 d . . . . .
H50A H 1.058329 0.782351 0.120134 0.065 Uiso 1 1 calc R U . . .
H50B H 1.085334 0.837035 0.048600 0.065 Uiso 1 1 calc R U . . .
H50C H 1.044162 0.724221 0.061614 0.065 Uiso 1 1 calc R U . . .
O3 O 0.3611(4) 0.2670(3) 0.1567(3) 0.123(2) Uani 1 1 d . . . . .
C51 C 0.4719(5) 0.2774(4) 0.1220(3) 0.0671(15) Uani 1 1 d . . . . .
H51A H 0.519108 0.304256 0.147918 0.081 Uiso 1 1 calc R U . . .
H51B H 0.472565 0.323550 0.082324 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5154(7) 0.1712(5) 0.1066(3) 0.089(2) Uani 1 1 d . . . . .
H52A H 0.555789 0.170940 0.061358 0.107 Uiso 1 1 calc R U . . .
H52B H 0.566779 0.140543 0.134882 0.107 Uiso 1 1 calc R U . . .
C53 C 0.4111(9) 0.1191(5) 0.1186(6) 0.152(5) Uani 1 1 d . . . . .
H53A H 0.388982 0.113077 0.077450 0.183 Uiso 1 1 calc R U . . .
H53B H 0.423608 0.050011 0.139480 0.183 Uiso 1 1 calc R U . . .
C54 C 0.3301(9) 0.1675(6) 0.1550(5) 0.160(6) Uani 1 1 d . . . . .
H54A H 0.315766 0.131913 0.198788 0.192 Uiso 1 1 calc R U . . .
H54B H 0.259427 0.170072 0.138243 0.192 Uiso 1 1 calc R U . . .
O4 O -0.0056(5) 0.2140(3) 0.1714(2) 0.0925(15) Uani 1 1 d . . . . .
C55 C -0.0317(9) 0.1154(6) 0.1971(5) 0.127(4) Uani 1 1 d . . . . .
H55A H -0.073141 0.115151 0.242137 0.152 Uiso 1 1 calc R U . . .
H55B H 0.038956 0.071536 0.196082 0.152 Uiso 1 1 calc R U . . .
C56 C -0.1058(6) 0.0763(5) 0.1567(3) 0.084(2) Uani 1 1 d . . . . .
H56A H -0.061090 0.031383 0.125794 0.101 Uiso 1 1 calc R U . . .
H56B H -0.170420 0.040407 0.183761 0.101 Uiso 1 1 calc R U . . .
C57 C -0.1442(6) 0.1734(6) 0.1241(4) 0.0842(19) Uani 1 1 d . . . . .
H57A H -0.159379 0.163408 0.081789 0.101 Uiso 1 1 calc R U . . .
H57B H -0.214289 0.202881 0.150289 0.101 Uiso 1 1 calc R U . . .
C58 C -0.0491(5) 0.2392(4) 0.1167(3) 0.0637(13) Uani 1 1 d . . . . .
H58A H 0.009351 0.226539 0.078064 0.076 Uiso 1 1 calc R U . . .
H58B H -0.076346 0.311308 0.113242 0.076 Uiso 1 1 calc R U . . .
O5 O 0.5568(6) 0.8553(6) 0.4696(3) 0.134(2) Uani 1 1 d . . . . .
C59 C 0.4644(5) 0.8949(6) 0.4330(3) 0.0823(19) Uani 1 1 d . . . . .
H59A H 0.433227 0.962655 0.444847 0.099 Uiso 1 1 calc R U . . .
H59B H 0.495257 0.899982 0.386277 0.099 Uiso 1 1 calc R U . . .
C60 C 0.3808(5) 0.8259(8) 0.4500(3) 0.108(3) Uani 1 1 d . . . . .
H60A H 0.402338 0.767373 0.424728 0.130 Uiso 1 1 calc R U . . .
H60B H 0.307883 0.857855 0.441108 0.130 Uiso 1 1 calc R U . . .
C61 C 0.3678(10) 0.7913(8) 0.5199(4) 0.177(6) Uani 1 1 d . . . . .
H61A H 0.351202 0.719027 0.529139 0.212 Uiso 1 1 calc R U . . .
H61B H 0.307006 0.832166 0.546007 0.212 Uiso 1 1 calc R U . . .
C62 C 0.4967(7) 0.8107(7) 0.5326(4) 0.100(2) Uani 1 1 d . . . . .
H62A H 0.490637 0.857720 0.565633 0.120 Uiso 1 1 calc R U . . .
H62B H 0.536088 0.746271 0.546254 0.120 Uiso 1 1 calc R U . . .
C63 C 0.6529(7) 0.5790(7) 0.0382(4) 0.110(3) Uani 1 1 d . . . . .
H63A H 0.648078 0.555472 0.084137 0.132 Uiso 1 1 calc R U . . .
H63B H 0.580670 0.617599 0.033772 0.132 Uiso 1 1 calc R U . . .
C64 C 0.6671(8) 0.4943(6) 0.0028(4) 0.102(2) Uani 1 1 d . . . . .
H64A H 0.597973 0.455517 0.014762 0.122 Uiso 1 1 calc R U . . .
H64B H 0.679336 0.517061 -0.043552 0.122 Uiso 1 1 calc R U . . .
C65 C 0.7548(11) 0.4372(8) 0.0153(5) 0.129(4) Uani 1 1 d . . . . .
H65A H 0.758150 0.371244 -0.001915 0.155 Uiso 1 1 calc R U . . .
H65B H 0.750852 0.425194 0.062073 0.155 Uiso 1 1 calc R U . . .
C66 C 0.8477(15) 0.4902(9) -0.0143(7) 0.249(11) Uani 1 1 d . . . . .
H66A H 0.843725 0.509401 -0.059773 0.299 Uiso 1 1 calc R U . . .
H66B H 0.917500 0.445798 -0.013247 0.299 Uiso 1 1 calc R U . . .
C67 C 0.8557(14) 0.5835(11) 0.0163(11) 0.290(13) Uani 1 1 d . . . . .
H67A H 0.866085 0.565398 0.060792 0.348 Uiso 1 1 calc R U . . .
H67B H 0.921287 0.621216 -0.007925 0.348 Uiso 1 1 calc R U . . .
C68 C 0.7486(12) 0.6463(7) 0.0158(4) 0.131(4) Uani 1 1 d . . . . .
H68A H 0.747318 0.678444 -0.028013 0.157 Uiso 1 1 calc R U . . .
H68B H 0.742045 0.700131 0.044528 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.973(3) . ?
Mg1 N1 2.217(3) . ?
Mg1 N3 2.222(3) . ?
Mg1 N4 2.280(3) . ?
Mg1 N2 2.287(3) . ?
Mg1 H1B 2.56(4) . ?
Mg1 B1 2.593(4) . ?
Mg1 H1A 2.75(5) . ?
N1 C9 1.465(4) . ?
N1 C8 1.491(5) . ?
N1 C1 1.500(5) . ?
N2 C10 1.477(5) . ?
N2 C3 1.482(5) . ?
N2 C2 1.486(4) . ?
N3 C5 1.464(5) . ?
N3 C11 1.475(4) . ?
N3 C4 1.494(5) . ?
N4 C12 1.460(5) . ?
N4 C7 1.482(5) . ?
N4 C6 1.499(5) . ?
O1 C13 1.450(4) . ?
O1 B1 1.541(5) . ?
O2 C16 1.420(5) . ?
O2 B1 1.441(5) . ?
B1 H1A 1.05(5) . ?
B1 H1B 1.13(4) . ?
C1 C2 1.474(6) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.485(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.470(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.498(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.524(7) . ?
C13 C14 1.525(6) . ?
C13 C16 1.552(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.530(6) . ?
C16 C17 1.536(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B2 C19 1.642(5) . ?
B2 C27 1.642(4) . ?
B2 C35 1.650(4) . ?
B2 C43 1.654(5) . ?
C19 C20 1.403(4) . ?
C19 C24 1.413(4) . ?
C20 C21 1.400(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 C25 1.504(5) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C26 1.513(5) . ?
C24 H24 0.9500 . ?
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 C28 1.404(5) . ?
C27 C32 1.405(5) . ?
C28 C29 1.403(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(5) . ?
C29 C33 1.502(5) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 C34 1.509(5) . ?
C32 H32 0.9500 . ?
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 C40 1.400(4) . ?
C35 C36 1.405(5) . ?
C36 C37 1.396(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 C41 1.524(5) . ?
C38 C39 1.387(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(4) . ?
C39 C42 1.508(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.402(5) . ?
C43 C48 1.405(4) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 C49 1.510(5) . ?
C46 C47 1.394(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.404(5) . ?
C47 C50 1.503(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O3 C51 1.394(7) . ?
O3 C54 1.417(7) . ?
C51 C52 1.519(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.450(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.292(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C58 1.381(7) . ?
O4 C55 1.399(8) . ?
C55 C56 1.530(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.485(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.475(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O5 C62 1.475(9) . ?
O5 C59 1.521(9) . ?
C59 C60 1.387(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.495(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.682(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.416(10) . ?
C63 C68 1.486(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.306(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.373(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.496(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.48(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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 105.84(11) . . ?
O1 Mg1 N3 123.42(11) . . ?
N1 Mg1 N3 130.05(11) . . ?
O1 Mg1 N4 105.33(11) . . ?
N1 Mg1 N4 80.06(11) . . ?
N3 Mg1 N4 79.64(11) . . ?
O1 Mg1 N2 122.75(12) . . ?
N1 Mg1 N2 79.93(10) . . ?
N3 Mg1 N2 80.26(11) . . ?
N4 Mg1 N2 131.30(11) . . ?
O1 Mg1 H1B 57.6(9) . . ?
N1 Mg1 H1B 130.0(10) . . ?
N3 Mg1 H1B 87.4(10) . . ?
N4 Mg1 H1B 146.8(9) . . ?
N2 Mg1 H1B 75.1(9) . . ?
O1 Mg1 B1 36.34(12) . . ?
N1 Mg1 B1 113.48(13) . . ?
N3 Mg1 B1 111.17(13) . . ?
N4 Mg1 B1 140.52(12) . . ?
N2 Mg1 B1 88.16(12) . . ?
H1B Mg1 B1 25.3(9) . . ?
O1 Mg1 H1A 48.5(9) . . ?
N1 Mg1 H1A 93.1(10) . . ?
N3 Mg1 H1A 124.5(9) . . ?
N4 Mg1 H1A 150.3(9) . . ?
N2 Mg1 H1A 74.6(9) . . ?
H1B Mg1 H1A 38.7(13) . . ?
B1 Mg1 H1A 22.5(10) . . ?
C9 N1 C8 109.8(3) . . ?
C9 N1 C1 110.9(3) . . ?
C8 N1 C1 107.7(3) . . ?
C9 N1 Mg1 111.7(2) . . ?
C8 N1 Mg1 108.97(19) . . ?
C1 N1 Mg1 107.7(2) . . ?
C10 N2 C3 108.4(3) . . ?
C10 N2 C2 107.1(3) . . ?
C3 N2 C2 107.9(3) . . ?
C10 N2 Mg1 123.4(2) . . ?
C3 N2 Mg1 102.1(2) . . ?
C2 N2 Mg1 107.1(2) . . ?
C5 N3 C11 110.7(3) . . ?
C5 N3 C4 109.6(3) . . ?
C11 N3 C4 106.7(3) . . ?
C5 N3 Mg1 108.2(2) . . ?
C11 N3 Mg1 113.2(2) . . ?
C4 N3 Mg1 108.4(2) . . ?
C12 N4 C7 110.9(3) . . ?
C12 N4 C6 105.6(3) . . ?
C7 N4 C6 109.5(3) . . ?
C12 N4 Mg1 121.1(2) . . ?
C7 N4 Mg1 102.4(2) . . ?
C6 N4 Mg1 107.0(2) . . ?
C13 O1 B1 107.4(3) . . ?
C13 O1 Mg1 149.6(3) . . ?
B1 O1 Mg1 94.32(19) . . ?
C16 O2 B1 107.0(3) . . ?
O2 B1 O1 104.4(3) . . ?
O2 B1 Mg1 149.1(3) . . ?
O1 B1 Mg1 49.34(15) . . ?
O2 B1 H1A 119(2) . . ?
O1 B1 H1A 104(2) . . ?
Mg1 B1 H1A 87(2) . . ?
O2 B1 H1B 108(2) . . ?
O1 B1 H1B 113(2) . . ?
Mg1 B1 H1B 76(2) . . ?
H1A B1 H1B 108(3) . . ?
C2 C1 N1 112.0(3) . . ?
C2 C1 H1C 109.2 . . ?
N1 C1 H1C 109.2 . . ?
C2 C1 H1D 109.2 . . ?
N1 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
C1 C2 N2 114.2(3) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 111.6(3) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 N3 112.5(3) . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 113.3(3) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 N4 113.0(3) . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 110.9(3) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 111.9(3) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C15 109.0(3) . . ?
O1 C13 C14 109.4(4) . . ?
C15 C13 C14 112.8(4) . . ?
O1 C13 C16 100.9(3) . . ?
C15 C13 C16 111.4(4) . . ?
C14 C13 C16 112.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C18 106.5(4) . . ?
O2 C16 C17 109.5(4) . . ?
C18 C16 C17 110.6(5) . . ?
O2 C16 C13 103.4(3) . . ?
C18 C16 C13 114.2(4) . . ?
C17 C16 C13 112.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 B2 C27 113.0(3) . . ?
C19 B2 C35 112.8(3) . . ?
C27 B2 C35 105.6(2) . . ?
C19 B2 C43 103.4(2) . . ?
C27 B2 C43 109.7(3) . . ?
C35 B2 C43 112.6(2) . . ?
C20 C19 C24 115.1(3) . . ?
C20 C19 B2 123.0(3) . . ?
C24 C19 B2 121.5(3) . . ?
C21 C20 C19 123.4(3) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 C25 120.5(3) . . ?
C20 C21 C25 121.0(3) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 C26 120.9(3) . . ?
C24 C23 C26 120.2(3) . . ?
C23 C24 C19 123.1(3) . . ?
C23 C24 H24 118.4 . . ?
C19 C24 H24 118.4 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 115.1(3) . . ?
C28 C27 B2 119.5(3) . . ?
C32 C27 B2 125.3(3) . . ?
C29 C28 C27 123.5(3) . . ?
C29 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C33 121.7(3) . . ?
C28 C29 C33 120.2(3) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 C34 120.4(3) . . ?
C32 C31 C34 120.3(3) . . ?
C31 C32 C27 123.1(3) . . ?
C31 C32 H32 118.4 . . ?
C27 C32 H32 118.4 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 115.5(3) . . ?
C40 C35 B2 122.4(3) . . ?
C36 C35 B2 121.7(3) . . ?
C37 C36 C35 123.1(3) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 C41 121.3(3) . . ?
C36 C37 C41 120.0(3) . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 118.6(3) . . ?
C38 C39 C42 120.6(3) . . ?
C40 C39 C42 120.8(3) . . ?
C35 C40 C39 123.0(3) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 115.6(3) . . ?
C44 C43 B2 122.4(3) . . ?
C48 C43 B2 121.7(3) . . ?
C45 C44 C43 123.6(3) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 C49 120.8(3) . . ?
C46 C45 C49 120.4(3) . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 C50 121.0(3) . . ?
C48 C47 C50 120.0(3) . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
C43 C48 H48 118.7 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O3 C54 109.1(5) . . ?
O3 C51 C52 104.8(5) . . ?
O3 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O3 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 102.1(6) . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 110.6(6) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 O3 109.6(7) . . ?
C53 C54 H54A 109.7 . . ?
O3 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
O3 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C58 O4 C55 109.7(5) . . ?
O4 C55 C56 107.9(6) . . ?
O4 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
O4 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C57 C56 C55 100.1(5) . . ?
C57 C56 H56A 111.8 . . ?
C55 C56 H56A 111.8 . . ?
C57 C56 H56B 111.8 . . ?
C55 C56 H56B 111.8 . . ?
H56A C56 H56B 109.5 . . ?
C58 C57 C56 104.6(5) . . ?
C58 C57 H57A 110.8 . . ?
C56 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
O4 C58 C57 105.0(5) . . ?
O4 C58 H58A 110.7 . . ?
C57 C58 H58A 110.7 . . ?
O4 C58 H58B 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
C62 O5 C59 105.7(6) . . ?
C60 C59 O5 106.0(6) . . ?
C60 C59 H59A 110.5 . . ?
O5 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
O5 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C59 C60 C61 108.7(5) . . ?
C59 C60 H60A 109.9 . . ?
C61 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 C62 101.5(5) . . ?
C60 C61 H61A 111.5 . . ?
C62 C61 H61A 111.5 . . ?
C60 C61 H61B 111.5 . . ?
C62 C61 H61B 111.5 . . ?
H61A C61 H61B 109.3 . . ?
O5 C62 C61 103.5(6) . . ?
O5 C62 H62A 111.1 . . ?
C61 C62 H62A 111.1 . . ?
O5 C62 H62B 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C68 111.5(7) . . ?
C64 C63 H63A 109.3 . . ?
C68 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C68 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 108.9(8) . . ?
C65 C64 H64A 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C65 C64 H64B 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C64 C65 C66 105.1(12) . . ?
C64 C65 H65A 110.7 . . ?
C66 C65 H65A 110.7 . . ?
C64 C65 H65B 110.7 . . ?
C66 C65 H65B 110.7 . . ?
H65A C65 H65B 108.8 . . ?
C65 C66 C67 112.9(9) . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C66 107.5(16) . . ?
C68 C67 H67A 110.2 . . ?
C66 C67 H67A 110.2 . . ?
C68 C67 H67B 110.2 . . ?
C66 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C67 C68 C63 107.8(8) . . ?
C67 C68 H68A 110.2 . . ?
C63 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
C63 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?

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
C16 O2 B1 O1 23.4(4) . . . . ?
C16 O2 B1 Mg1 51.5(6) . . . . ?
C13 O1 B1 O2 3.0(4) . . . . ?
Mg1 O1 B1 O2 161.4(3) . . . . ?
C13 O1 B1 Mg1 -158.4(3) . . . . ?
C9 N1 C1 C2 -80.7(4) . . . . ?
C8 N1 C1 C2 159.1(3) . . . . ?
Mg1 N1 C1 C2 41.8(4) . . . . ?
N1 C1 C2 N2 -50.6(5) . . . . ?
C10 N2 C2 C1 165.1(4) . . . . ?
C3 N2 C2 C1 -78.4(4) . . . . ?
Mg1 N2 C2 C1 30.8(4) . . . . ?
C10 N2 C3 C4 -81.1(4) . . . . ?
C2 N2 C3 C4 163.2(4) . . . . ?
Mg1 N2 C3 C4 50.5(4) . . . . ?
N2 C3 C4 N3 -56.0(5) . . . . ?
C5 N3 C4 C3 -90.2(4) . . . . ?
C11 N3 C4 C3 149.9(4) . . . . ?
Mg1 N3 C4 C3 27.7(4) . . . . ?
C11 N3 C5 C6 -83.9(4) . . . . ?
C4 N3 C5 C6 158.6(4) . . . . ?
Mg1 N3 C5 C6 40.6(4) . . . . ?
N3 C5 C6 N4 -51.0(5) . . . . ?
C12 N4 C6 C5 162.6(4) . . . . ?
C7 N4 C6 C5 -78.0(4) . . . . ?
Mg1 N4 C6 C5 32.3(4) . . . . ?
C12 N4 C7 C8 -79.5(4) . . . . ?
C6 N4 C7 C8 164.4(3) . . . . ?
Mg1 N4 C7 C8 51.1(3) . . . . ?
C9 N1 C8 C7 150.4(3) . . . . ?
C1 N1 C8 C7 -88.8(4) . . . . ?
Mg1 N1 C8 C7 27.7(4) . . . . ?
N4 C7 C8 N1 -56.0(4) . . . . ?
B1 O1 C13 C15 92.2(4) . . . . ?
Mg1 O1 C13 C15 -41.4(6) . . . . ?
B1 O1 C13 C14 -144.1(4) . . . . ?
Mg1 O1 C13 C14 82.3(6) . . . . ?
B1 O1 C13 C16 -25.2(4) . . . . ?
Mg1 O1 C13 C16 -158.8(4) . . . . ?
B1 O2 C16 C18 -160.3(4) . . . . ?
B1 O2 C16 C17 80.1(4) . . . . ?
B1 O2 C16 C13 -39.6(4) . . . . ?
O1 C13 C16 O2 39.7(4) . . . . ?
C15 C13 C16 O2 -75.9(4) . . . . ?
C14 C13 C16 O2 156.3(4) . . . . ?
O1 C13 C16 C18 155.0(4) . . . . ?
C15 C13 C16 C18 39.5(5) . . . . ?
C14 C13 C16 C18 -88.4(6) . . . . ?
O1 C13 C16 C17 -78.1(4) . . . . ?
C15 C13 C16 C17 166.3(4) . . . . ?
C14 C13 C16 C17 38.4(5) . . . . ?
C27 B2 C19 C20 149.8(3) . . . . ?
C35 B2 C19 C20 30.1(4) . . . . ?
C43 B2 C19 C20 -91.7(3) . . . . ?
C27 B2 C19 C24 -36.7(4) . . . . ?
C35 B2 C19 C24 -156.3(3) . . . . ?
C43 B2 C19 C24 81.8(3) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
B2 C19 C20 C21 174.8(3) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C19 C20 C21 C25 -178.7(4) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C25 C21 C22 C23 178.3(4) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C21 C22 C23 C26 179.3(4) . . . . ?
C22 C23 C24 C19 1.2(6) . . . . ?
C26 C23 C24 C19 -178.3(4) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
B2 C19 C24 C23 -175.5(3) . . . . ?
C19 B2 C27 C28 157.1(3) . . . . ?
C35 B2 C27 C28 -79.1(3) . . . . ?
C43 B2 C27 C28 42.4(4) . . . . ?
C19 B2 C27 C32 -22.9(4) . . . . ?
C35 B2 C27 C32 100.9(3) . . . . ?
C43 B2 C27 C32 -137.6(3) . . . . ?
C32 C27 C28 C29 3.4(5) . . . . ?
B2 C27 C28 C29 -176.6(3) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C27 C28 C29 C33 177.7(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C33 C29 C30 C31 -179.5(3) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C29 C30 C31 C34 176.7(3) . . . . ?
C30 C31 C32 C27 2.3(5) . . . . ?
C34 C31 C32 C27 -174.3(3) . . . . ?
C28 C27 C32 C31 -4.0(5) . . . . ?
B2 C27 C32 C31 176.0(3) . . . . ?
C19 B2 C35 C40 -148.8(3) . . . . ?
C27 B2 C35 C40 87.3(3) . . . . ?
C43 B2 C35 C40 -32.3(4) . . . . ?
C19 B2 C35 C36 37.8(4) . . . . ?
C27 B2 C35 C36 -86.0(3) . . . . ?
C43 B2 C35 C36 154.3(3) . . . . ?
C40 C35 C36 C37 0.6(4) . . . . ?
B2 C35 C36 C37 174.3(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C35 C36 C37 C41 179.0(3) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C41 C37 C38 C39 -179.3(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C37 C38 C39 C42 -178.7(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
B2 C35 C40 C39 -174.0(3) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C42 C39 C40 C35 178.8(3) . . . . ?
C19 B2 C43 C44 -89.7(3) . . . . ?
C27 B2 C43 C44 31.1(4) . . . . ?
C35 B2 C43 C44 148.3(3) . . . . ?
C19 B2 C43 C48 83.5(3) . . . . ?
C27 B2 C43 C48 -155.8(3) . . . . ?
C35 B2 C43 C48 -38.5(4) . . . . ?
C48 C43 C44 C45 0.9(5) . . . . ?
B2 C43 C44 C45 174.5(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C43 C44 C45 C49 -178.6(3) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C49 C45 C46 C47 178.0(3) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C45 C46 C47 C50 -179.6(3) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C50 C47 C48 C43 -179.3(3) . . . . ?
C44 C43 C48 C47 -1.4(5) . . . . ?
B2 C43 C48 C47 -175.0(3) . . . . ?
C54 O3 C51 C52 -8.4(9) . . . . ?
O3 C51 C52 C53 16.3(8) . . . . ?
C51 C52 C53 C54 -19.8(12) . . . . ?
C52 C53 C54 O3 15.6(15) . . . . ?
C51 O3 C54 C53 -4.0(14) . . . . ?
C58 O4 C55 C56 -3.8(10) . . . . ?
O4 C55 C56 C57 -17.9(10) . . . . ?
C55 C56 C57 C58 31.7(8) . . . . ?
C55 O4 C58 C57 24.4(8) . . . . ?
C56 C57 C58 O4 -35.9(7) . . . . ?
C62 O5 C59 C60 -36.8(8) . . . . ?
O5 C59 C60 C61 39.1(9) . . . . ?
C59 C60 C61 C62 -25.2(10) . . . . ?
C59 O5 C62 C61 19.4(8) . . . . ?
C60 C61 C62 O5 2.0(9) . . . . ?
C68 C63 C64 C65 66.8(12) . . . . ?
C63 C64 C65 C66 -71.4(12) . . . . ?
C64 C65 C66 C67 68.7(19) . . . . ?
C65 C66 C67 C68 -57(2) . . . . ?
C66 C67 C68 C63 46.2(16) . . . . ?
C64 C63 C68 C67 -52.7(14) . . . . ?

_refine_diff_density_max         0.986
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.074

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1891835'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H168 B2 Mg O12'
_chemical_formula_weight         1752.38

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1902(3)
_cell_length_b                   17.9242(3)
_cell_length_c                   18.0628(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.5641(16)
_cell_angle_gamma                90
_cell_volume                     5196.15(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40645
_cell_measurement_theta_min      70.96
_cell_measurement_theta_max      4.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3352
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'STOE X-Red 32'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            24012
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.644
_diffrn_reflns_theta_max         70.143
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             9001
_reflns_number_gt                7587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SIR-92 (Altomare)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg)'


_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+2.9064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9001
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.000000 1.000000 1.000000 0.01701(18) Uani 1 2 d S . P . .
O1 O 1.02197(7) 0.97110(6) 0.89155(7) 0.0195(3) Uani 1 1 d . . . . .
O2 O 1.07541(7) 0.91089(7) 1.04293(7) 0.0212(3) Uani 1 1 d . . . . .
O3 O 0.89531(7) 0.93074(7) 0.99311(7) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.98308(12) 1.00399(10) 0.82148(10) 0.0231(4) Uani 1 1 d . . . . .
H1A H 1.016838 1.045971 0.806265 0.028 Uiso 1 1 calc R U . . .
H1B H 0.926369 1.022342 0.826320 0.028 Uiso 1 1 calc R U . . .
C2 C 0.97984(12) 0.94093(10) 0.76582(10) 0.0239(4) Uani 1 1 d . . . . .
H2A H 0.974764 0.959783 0.713896 0.029 Uiso 1 1 calc R U . . .
H2B H 0.933170 0.906413 0.770854 0.029 Uiso 1 1 calc R U . . .
C3 C 1.06386(13) 0.90376(11) 0.78875(11) 0.0282(4) Uani 1 1 d . . . . .
H3A H 1.063315 0.851220 0.771798 0.034 Uiso 1 1 calc R U . . .
H3B H 1.109021 0.930840 0.768157 0.034 Uiso 1 1 calc R U . . .
C4 C 1.07427(12) 0.90857(10) 0.87329(11) 0.0230(4) Uani 1 1 d . . . . .
H4A H 1.056046 0.861575 0.894949 0.028 Uiso 1 1 calc R U . . .
H4B H 1.133322 0.917684 0.893257 0.028 Uiso 1 1 calc R U . . .
C5 C 1.16645(11) 0.90950(11) 1.05735(11) 0.0250(4) Uani 1 1 d . . . . .
H5A H 1.186317 0.929002 1.107838 0.030 Uiso 1 1 calc R U . . .
H5B H 1.191043 0.939792 1.019966 0.030 Uiso 1 1 calc R U . . .
C6 C 1.18912(12) 0.82839(11) 1.05123(11) 0.0269(4) Uani 1 1 d . . . . .
H6A H 1.244474 0.817563 1.079433 0.032 Uiso 1 1 calc R U . . .
H6B H 1.188951 0.813310 0.998487 0.032 Uiso 1 1 calc R U . . .
C7 C 1.11983(13) 0.78965(12) 1.08606(13) 0.0335(5) Uani 1 1 d . . . . .
H7A H 1.110782 0.738322 1.066423 0.040 Uiso 1 1 calc R U . . .
H7B H 1.133168 0.787440 1.141105 0.040 Uiso 1 1 calc R U . . .
C8 C 1.04437(12) 0.83777(10) 1.06337(12) 0.0274(4) Uani 1 1 d . . . . .
H8A H 1.008770 0.815337 1.020334 0.033 Uiso 1 1 calc R U . . .
H8B H 1.011079 0.842895 1.105299 0.033 Uiso 1 1 calc R U . . .
C9 C 0.86103(12) 0.89135(11) 0.92504(11) 0.0257(4) Uani 1 1 d . . . . .
H9AA H 0.904563 0.860729 0.906002 0.031 Uiso 0.637(12) 1 calc R U P A 1
H9AB H 0.838720 0.927244 0.885770 0.031 Uiso 0.637(12) 1 calc R U P A 1
H9BC H 0.894041 0.846172 0.917370 0.031 Uiso 0.363(12) 1 calc R U P A 2
H9BD H 0.859556 0.924038 0.880707 0.031 Uiso 0.363(12) 1 calc R U P A 2
C10A C 0.7911(4) 0.8416(4) 0.9470(4) 0.0367(15) Uani 0.637(12) 1 d . . P A 1
H10A H 0.746316 0.834689 0.904646 0.044 Uiso 0.637(12) 1 calc R U P A 1
H10B H 0.812640 0.792164 0.964732 0.044 Uiso 0.637(12) 1 calc R U P A 1
C11A C 0.7606(3) 0.8859(3) 1.0095(2) 0.0274(11) Uani 0.637(12) 1 d . . P A 1
H11A H 0.731074 0.853653 1.041888 0.033 Uiso 0.637(12) 1 calc R U P A 1
H11B H 0.723280 0.927058 0.989639 0.033 Uiso 0.637(12) 1 calc R U P A 1
C10B C 0.7741(8) 0.8711(7) 0.9397(7) 0.037(2) Uani 0.363(12) 1 d . . P A 2
H10C H 0.752333 0.827404 0.909717 0.044 Uiso 0.363(12) 1 calc R U P A 2
H10D H 0.735144 0.913496 0.929330 0.044 Uiso 0.363(12) 1 calc R U P A 2
C11B C 0.7891(6) 0.8529(6) 1.0223(4) 0.034(2) Uani 0.363(12) 1 d . . P A 2
H11C H 0.736326 0.851661 1.044367 0.040 Uiso 0.363(12) 1 calc R U P A 2
H11D H 0.818319 0.804563 1.031562 0.040 Uiso 0.363(12) 1 calc R U P A 2
C12 C 0.84206(12) 0.91572(11) 1.05127(11) 0.0260(4) Uani 1 1 d . . . . .
H12A H 0.832128 0.961984 1.078714 0.031 Uiso 0.637(12) 1 calc R U P A 1
H12B H 0.868177 0.878266 1.087275 0.031 Uiso 0.637(12) 1 calc R U P A 1
H12C H 0.807771 0.959924 1.059549 0.031 Uiso 0.363(12) 1 calc R U P A 2
H12D H 0.876133 0.902236 1.098976 0.031 Uiso 0.363(12) 1 calc R U P A 2
B1 B 0.92320(12) 0.21220(11) 0.64869(11) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.94338(10) 0.29888(9) 0.67680(10) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.96300(11) 0.31467(10) 0.75330(10) 0.0214(4) Uani 1 1 d . . . . .
H14 H 0.967784 0.274077 0.787413 0.026 Uiso 1 1 calc R U . . .
C15 C 0.97582(11) 0.38658(10) 0.78190(11) 0.0227(4) Uani 1 1 d . . . . .
C16 C 0.96971(11) 0.44644(10) 0.73191(11) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.978795 0.495811 0.750335 0.029 Uiso 1 1 calc R U . . .
C17 C 0.95054(11) 0.43461(10) 0.65582(11) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.93722(11) 0.36139(10) 0.62980(10) 0.0204(4) Uani 1 1 d . . . . .
H18 H 0.923288 0.353727 0.577605 0.024 Uiso 1 1 calc R U . . .
C19 C 0.99314(13) 0.40013(11) 0.86472(12) 0.0304(4) Uani 1 1 d . . . . .
H19A H 0.943818 0.422125 0.882275 0.046 Uiso 1 1 calc R U . . .
H19B H 1.040397 0.434387 0.875296 0.046 Uiso 1 1 calc R U . . .
H19C H 1.006494 0.352690 0.890527 0.046 Uiso 1 1 calc R U . . .
C20 C 0.94235(15) 0.49950(11) 0.60186(13) 0.0348(5) Uani 1 1 d . . . . .
H20A H 0.893349 0.529247 0.609371 0.052 Uiso 1 1 calc R U . . .
H20B H 0.936015 0.480589 0.550522 0.052 Uiso 1 1 calc R U . . .
H20C H 0.992370 0.530709 0.610732 0.052 Uiso 1 1 calc R U . . .
C21 C 0.84702(10) 0.18016(10) 0.69275(9) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.83111(11) 0.10403(10) 0.70214(10) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.868940 0.068749 0.686340 0.025 Uiso 1 1 calc R U . . .
C23 C 0.76233(11) 0.07751(11) 0.73360(10) 0.0246(4) Uani 1 1 d . . . . .
C24 C 0.70694(11) 0.12911(12) 0.75761(11) 0.0272(4) Uani 1 1 d . . . . .
H24 H 0.660119 0.111997 0.779406 0.033 Uiso 1 1 calc R U . . .
C25 C 0.71959(11) 0.20502(11) 0.74995(11) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.78891(11) 0.22901(10) 0.71771(10) 0.0214(4) Uani 1 1 d . . . . .
H26 H 0.797075 0.281128 0.712448 0.026 Uiso 1 1 calc R U . . .
C27 C 0.74655(13) -0.00509(12) 0.74087(13) 0.0343(5) Uani 1 1 d . . . . .
H27A H 0.698617 -0.019752 0.704922 0.051 Uiso 1 1 calc R U . . .
H27B H 0.734931 -0.016057 0.791639 0.051 Uiso 1 1 calc R U . . .
H27C H 0.795887 -0.033029 0.730768 0.051 Uiso 1 1 calc R U . . .
C28 C 0.65993(13) 0.26140(13) 0.77538(13) 0.0381(5) Uani 1 1 d . . . . .
H28A H 0.687167 0.310268 0.781142 0.057 Uiso 1 1 calc R U . . .
H28B H 0.643638 0.245647 0.823353 0.057 Uiso 1 1 calc R U . . .
H28C H 0.610269 0.264869 0.738134 0.057 Uiso 1 1 calc R U . . .
C29 C 0.89206(11) 0.20957(9) 0.55828(10) 0.0184(4) Uani 1 1 d . . . . .
C30 C 0.81444(11) 0.18326(10) 0.52577(10) 0.0213(4) Uani 1 1 d . . . . .
H30 H 0.776690 0.165197 0.557640 0.026 Uiso 1 1 calc R U . . .
C31 C 0.78965(12) 0.18220(11) 0.44891(11) 0.0254(4) Uani 1 1 d . . . . .
C32 C 0.84387(12) 0.20983(10) 0.40181(10) 0.0248(4) Uani 1 1 d . . . . .
H32 H 0.827150 0.210851 0.349397 0.030 Uiso 1 1 calc R U . . .
C33 C 0.92221(12) 0.23590(10) 0.43085(11) 0.0244(4) Uani 1 1 d . . . . .
C34 C 0.94535(11) 0.23441(10) 0.50754(10) 0.0223(4) Uani 1 1 d . . . . .
H34 H 0.999694 0.250908 0.526836 0.027 Uiso 1 1 calc R U . . .
C35 C 0.70570(14) 0.15142(16) 0.41699(13) 0.0435(6) Uani 1 1 d . . . . .
H35A H 0.678131 0.130192 0.457322 0.065 Uiso 1 1 calc R U . . .
H35B H 0.713171 0.112450 0.380399 0.065 Uiso 1 1 calc R U . . .
H35C H 0.671288 0.191630 0.392517 0.065 Uiso 1 1 calc R U . . .
C36 C 0.98153(15) 0.26390(15) 0.37918(12) 0.0411(5) Uani 1 1 d . . . . .
H36A H 1.026002 0.293015 0.407832 0.062 Uiso 1 1 calc R U . . .
H36B H 0.951208 0.295495 0.340465 0.062 Uiso 1 1 calc R U . . .
H36C H 1.005882 0.221359 0.355719 0.062 Uiso 1 1 calc R U . . .
C37 C 1.00693(10) 0.15870(9) 0.66444(10) 0.0182(3) Uani 1 1 d . . . . .
C38 C 1.07965(11) 0.17749(10) 0.71150(10) 0.0215(4) Uani 1 1 d . . . . .
H38 H 1.080624 0.223036 0.738494 0.026 Uiso 1 1 calc R U . . .
C39 C 1.15096(11) 0.13265(10) 0.72081(11) 0.0254(4) Uani 1 1 d . . . . .
C40 C 1.14945(12) 0.06506(10) 0.68316(11) 0.0260(4) Uani 1 1 d . . . . .
H40 H 1.197192 0.033735 0.689509 0.031 Uiso 1 1 calc R U . . .
C41 C 1.07862(12) 0.04273(10) 0.63615(10) 0.0238(4) Uani 1 1 d . . . . .
C42 C 1.00952(11) 0.09003(10) 0.62688(10) 0.0205(4) Uani 1 1 d . . . . .
H42 H 0.961955 0.075200 0.593639 0.025 Uiso 1 1 calc R U . . .
C43 C 1.22953(13) 0.15972(13) 0.76772(14) 0.0378(5) Uani 1 1 d . . . . .
H43A H 1.262632 0.116736 0.787730 0.057 Uiso 1 1 calc R U . . .
H43B H 1.214712 0.190153 0.809076 0.057 Uiso 1 1 calc R U . . .
H43C H 1.262148 0.189792 0.736743 0.057 Uiso 1 1 calc R U . . .
C44 C 1.07758(15) -0.03094(12) 0.59544(12) 0.0343(5) Uani 1 1 d . . . . .
H44A H 1.053265 -0.069395 0.624521 0.052 Uiso 1 1 calc R U . . .
H44B H 1.134679 -0.045078 0.589020 0.052 Uiso 1 1 calc R U . . .
H44C H 1.044122 -0.026158 0.546352 0.052 Uiso 1 1 calc R U . . .
O4 O 0.30404(9) 0.94757(8) 0.92180(9) 0.0366(4) Uani 1 1 d . . . . .
C45 C 0.30605(14) 0.95624(13) 0.84348(13) 0.0390(5) Uani 1 1 d . . . . .
H45A H 0.354125 0.987465 0.834354 0.047 Uiso 1 1 calc R U . . .
H45B H 0.254303 0.980536 0.819804 0.047 Uiso 1 1 calc R U . . .
C46 C 0.31401(15) 0.87779(14) 0.81119(13) 0.0404(5) Uani 1 1 d . . . . .
H46A H 0.263073 0.863921 0.777495 0.048 Uiso 1 1 calc R U . . .
H46B H 0.362591 0.874575 0.783294 0.048 Uiso 1 1 calc R U . . .
C47 C 0.32582(15) 0.82772(13) 0.88029(13) 0.0392(5) Uani 1 1 d . . . . .
H47A H 0.273212 0.802326 0.887658 0.047 Uiso 1 1 calc R U . . .
H47B H 0.369517 0.789768 0.876618 0.047 Uiso 1 1 calc R U . . .
C48 C 0.35208(13) 0.88238(11) 0.94235(12) 0.0308(4) Uani 1 1 d . . . . .
H48A H 0.339717 0.862648 0.990887 0.037 Uiso 1 1 calc R U . . .
H48B H 0.412437 0.893220 0.945985 0.037 Uiso 1 1 calc R U . . .
O5 O 0.99118(12) 0.73918(9) 0.89208(11) 0.0507(4) Uani 1 1 d . . . . .
C49 C 0.93640(18) 0.68609(13) 0.91855(15) 0.0481(6) Uani 1 1 d . . . . .
H49A H 0.878899 0.693147 0.893199 0.058 Uiso 1 1 calc R U . . .
H49B H 0.936099 0.691858 0.973021 0.058 Uiso 1 1 calc R U . . .
C50 C 0.9689(2) 0.60893(14) 0.90095(19) 0.0634(8) Uani 1 1 d . . . . .
H50A H 0.997011 0.584542 0.946635 0.076 Uiso 1 1 calc R U . . .
H50B H 0.923083 0.576460 0.878014 0.076 Uiso 1 1 calc R U . . .
C51 C 1.0306(2) 0.62531(15) 0.84591(19) 0.0617(8) Uani 1 1 d . . . . .
H51A H 1.076736 0.588613 0.850875 0.074 Uiso 1 1 calc R U . . .
H51B H 1.002730 0.625169 0.793742 0.074 Uiso 1 1 calc R U . . .
C52 C 1.06127(18) 0.70137(14) 0.86913(17) 0.0514(6) Uani 1 1 d . . . . .
H52A H 1.107322 0.698300 0.910894 0.062 Uiso 1 1 calc R U . . .
H52B H 1.081497 0.727825 0.826882 0.062 Uiso 1 1 calc R U . . .
O6 O 0.2331(2) 0.65623(19) -0.0048(2) 0.1211(12) Uani 1 1 d . . . . .
C53 C 0.3211(2) 0.6587(2) 0.0028(2) 0.0761(10) Uani 1 1 d . . . . .
H53A H 0.342528 0.705288 0.027767 0.091 Uiso 1 1 calc R U . . .
H53B H 0.341273 0.655234 -0.046529 0.091 Uiso 1 1 calc R U . . .
C54 C 0.3466(3) 0.5935(2) 0.0488(2) 0.1032(17) Uani 1 1 d . . . . .
H54A H 0.354809 0.607203 0.102340 0.124 Uiso 1 1 calc R U . . .
H54B H 0.399418 0.572895 0.035514 0.124 Uiso 1 1 calc R U . . .
C55 C 0.2790(3) 0.5383(3) 0.0337(3) 0.0987(14) Uani 1 1 d . . . . .
H55A H 0.275054 0.505085 0.076863 0.118 Uiso 1 1 calc R U . . .
H55B H 0.283917 0.508123 -0.011456 0.118 Uiso 1 1 calc R U . . .
C56 C 0.2065(3) 0.5946(4) 0.0213(5) 0.162(3) Uani 1 1 d . . . . .
H56A H 0.160638 0.573789 -0.014409 0.194 Uiso 1 1 calc R U . . .
H56B H 0.184824 0.604294 0.069159 0.194 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 2.0914(12) 3_777 ?
Mg1 O3 2.0914(12) . ?
Mg1 O2 2.0962(12) . ?
Mg1 O2 2.0962(12) 3_777 ?
Mg1 O1 2.1012(12) 3_777 ?
Mg1 O1 2.1013(12) . ?
O1 C1 1.462(2) . ?
O1 C4 1.468(2) . ?
O2 C5 1.463(2) . ?
O2 C8 1.468(2) . ?
O3 C9 1.462(2) . ?
O3 C12 1.469(2) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.522(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10B 1.510(12) . ?
C9 C10A 1.534(7) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C10A C11A 1.515(8) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12 1.527(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C10B C11B 1.515(16) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12 1.470(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
B1 C29 1.645(3) . ?
B1 C13 1.654(3) . ?
B1 C37 1.654(2) . ?
B1 C21 1.656(2) . ?
C13 C18 1.401(2) . ?
C13 C14 1.405(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 C19 1.505(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(3) . ?
C17 C20 1.512(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.402(2) . ?
C21 C22 1.403(3) . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(3) . ?
C23 C27 1.511(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 C28 1.511(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(3) . ?
C29 C34 1.411(2) . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C35 1.509(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 C36 1.510(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.399(3) . ?
C37 C42 1.409(2) . ?
C38 C39 1.399(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 C43 1.512(3) . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 C44 1.510(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O4 C48 1.426(2) . ?
O4 C45 1.428(3) . ?
C45 C46 1.534(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.529(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.507(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O5 C49 1.426(3) . ?
O5 C52 1.429(3) . ?
C49 C50 1.528(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.528(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.492(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O6 C56 1.297(6) . ?
O6 C53 1.414(5) . ?
C53 C54 1.462(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.474(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.541(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
O3 Mg1 O3 180.0 3_777 . ?
O3 Mg1 O2 90.13(5) 3_777 . ?
O3 Mg1 O2 89.87(5) . . ?
O3 Mg1 O2 89.87(5) 3_777 3_777 ?
O3 Mg1 O2 90.13(5) . 3_777 ?
O2 Mg1 O2 180.0 . 3_777 ?
O3 Mg1 O1 91.92(5) 3_777 3_777 ?
O3 Mg1 O1 88.08(5) . 3_777 ?
O2 Mg1 O1 90.27(5) . 3_777 ?
O2 Mg1 O1 89.73(5) 3_777 3_777 ?
O3 Mg1 O1 88.08(5) 3_777 . ?
O3 Mg1 O1 91.92(5) . . ?
O2 Mg1 O1 89.73(5) . . ?
O2 Mg1 O1 90.27(5) 3_777 . ?
O1 Mg1 O1 180.00(6) 3_777 . ?
C1 O1 C4 107.98(13) . . ?
C1 O1 Mg1 126.97(10) . . ?
C4 O1 Mg1 124.82(10) . . ?
C5 O2 C8 108.08(13) . . ?
C5 O2 Mg1 127.08(10) . . ?
C8 O2 Mg1 124.84(10) . . ?
C9 O3 C12 108.62(13) . . ?
C9 O3 Mg1 123.47(10) . . ?
C12 O3 Mg1 127.85(11) . . ?
O1 C1 C2 104.37(14) . . ?
O1 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
O1 C1 H1B 110.9 . . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 101.24(15) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C4 C3 C2 103.06(15) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O1 C4 C3 106.19(14) . . ?
O1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 C6 104.64(15) . . ?
O2 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
O2 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 102.11(15) . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C8 C7 C6 103.96(15) . . ?
C8 C7 H7A 111.0 . . ?
C6 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 106.69(15) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O3 C9 C10B 103.2(5) . . ?
O3 C9 C10A 105.9(3) . . ?
O3 C9 H9AA 110.5 . . ?
C10A C9 H9AA 110.5 . . ?
O3 C9 H9AB 110.5 . . ?
C10A C9 H9AB 110.5 . . ?
H9AA C9 H9AB 108.7 . . ?
O3 C9 H9BC 111.1 . . ?
C10B C9 H9BC 111.1 . . ?
O3 C9 H9BD 111.1 . . ?
C10B C9 H9BD 111.1 . . ?
H9BC C9 H9BD 109.1 . . ?
C11A C10A C9 102.2(4) . . ?
C11A C10A H10A 111.3 . . ?
C9 C10A H10A 111.3 . . ?
C11A C10A H10B 111.3 . . ?
C9 C10A H10B 111.3 . . ?
H10A C10A H10B 109.2 . . ?
C10A C11A C12 101.9(4) . . ?
C10A C11A H11A 111.4 . . ?
C12 C11A H11A 111.4 . . ?
C10A C11A H11B 111.4 . . ?
C12 C11A H11B 111.4 . . ?
H11A C11A H11B 109.2 . . ?
C9 C10B C11B 101.1(8) . . ?
C9 C10B H10C 111.6 . . ?
C11B C10B H10C 111.6 . . ?
C9 C10B H10D 111.6 . . ?
C11B C10B H10D 111.6 . . ?
H10C C10B H10D 109.4 . . ?
C12 C11B C10B 101.3(7) . . ?
C12 C11B H11C 111.5 . . ?
C10B C11B H11C 111.5 . . ?
C12 C11B H11D 111.5 . . ?
C10B C11B H11D 111.5 . . ?
H11C C11B H11D 109.3 . . ?
O3 C12 C11B 104.8(3) . . ?
O3 C12 C11A 105.09(19) . . ?
O3 C12 H12A 110.7 . . ?
C11A C12 H12A 110.7 . . ?
O3 C12 H12B 110.7 . . ?
C11A C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O3 C12 H12C 110.8 . . ?
C11B C12 H12C 110.8 . . ?
O3 C12 H12D 110.8 . . ?
C11B C12 H12D 110.8 . . ?
H12C C12 H12D 108.9 . . ?
C29 B1 C13 110.74(14) . . ?
C29 B1 C37 106.93(13) . . ?
C13 B1 C37 111.56(14) . . ?
C29 B1 C21 108.47(14) . . ?
C13 B1 C21 107.92(14) . . ?
C37 B1 C21 111.19(14) . . ?
C18 C13 C14 115.06(16) . . ?
C18 C13 B1 124.73(16) . . ?
C14 C13 B1 120.07(15) . . ?
C15 C14 C13 123.64(17) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 118.43(17) . . ?
C14 C15 C19 121.12(17) . . ?
C16 C15 C19 120.43(17) . . ?
C17 C16 C15 120.74(17) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.74(17) . . ?
C16 C17 C20 120.73(17) . . ?
C18 C17 C20 120.51(17) . . ?
C17 C18 C13 123.38(17) . . ?
C17 C18 H18 118.3 . . ?
C13 C18 H18 118.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 115.27(16) . . ?
C26 C21 B1 120.76(15) . . ?
C22 C21 B1 123.75(15) . . ?
C23 C22 C21 123.25(17) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C24 C23 C22 118.64(17) . . ?
C24 C23 C27 119.95(17) . . ?
C22 C23 C27 121.40(18) . . ?
C25 C24 C23 120.67(17) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.73(17) . . ?
C24 C25 C28 121.18(17) . . ?
C26 C25 C28 120.09(18) . . ?
C25 C26 C21 123.43(17) . . ?
C25 C26 H26 118.3 . . ?
C21 C26 H26 118.3 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 115.25(16) . . ?
C30 C29 B1 124.62(15) . . ?
C34 C29 B1 120.13(15) . . ?
C31 C30 C29 123.26(17) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C30 118.82(17) . . ?
C32 C31 C35 120.36(18) . . ?
C30 C31 C35 120.82(18) . . ?
C33 C32 C31 120.49(17) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 118.96(17) . . ?
C34 C33 C36 120.90(18) . . ?
C32 C33 C36 120.14(18) . . ?
C33 C34 C29 123.16(17) . . ?
C33 C34 H34 118.4 . . ?
C29 C34 H34 118.4 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.26(16) . . ?
C38 C37 B1 124.74(15) . . ?
C42 C37 B1 119.96(15) . . ?
C39 C38 C37 123.37(17) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C40 C39 C38 118.79(18) . . ?
C40 C39 C43 120.90(17) . . ?
C38 C39 C43 120.21(18) . . ?
C39 C40 C41 120.63(17) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 118.75(17) . . ?
C40 C41 C44 120.24(17) . . ?
C42 C41 C44 121.01(18) . . ?
C41 C42 C37 123.17(17) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 O4 C45 105.32(15) . . ?
O4 C45 C46 106.92(18) . . ?
O4 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
O4 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C47 C46 C45 103.61(18) . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46B 111.0 . . ?
C45 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C48 C47 C46 102.61(18) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.2 . . ?
O4 C48 C47 104.38(18) . . ?
O4 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
O4 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
C49 O5 C52 109.49(19) . . ?
O5 C49 C50 106.7(2) . . ?
O5 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O5 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 103.5(2) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
C52 C51 C50 102.4(2) . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
O5 C52 C51 105.5(2) . . ?
O5 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O5 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C56 O6 C53 111.7(4) . . ?
O6 C53 C54 103.6(3) . . ?
O6 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
O6 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C53 C54 C55 106.5(3) . . ?
C53 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
C54 C55 C56 96.9(4) . . ?
C54 C55 H55A 112.4 . . ?
C56 C55 H55A 112.4 . . ?
C54 C55 H55B 112.4 . . ?
C56 C55 H55B 112.4 . . ?
H55A C55 H55B 109.9 . . ?
O6 C56 C55 109.1(4) . . ?
O6 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
O6 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?

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
C4 O1 C1 C2 26.08(17) . . . . ?
Mg1 O1 C1 C2 -148.68(11) . . . . ?
O1 C1 C2 C3 -39.97(17) . . . . ?
C1 C2 C3 C4 38.56(18) . . . . ?
C1 O1 C4 C3 -1.27(18) . . . . ?
Mg1 O1 C4 C3 173.63(11) . . . . ?
C2 C3 C4 O1 -23.64(19) . . . . ?
C8 O2 C5 C6 26.03(19) . . . . ?
Mg1 O2 C5 C6 -153.57(12) . . . . ?
O2 C5 C6 C7 -37.45(19) . . . . ?
C5 C6 C7 C8 34.8(2) . . . . ?
C5 O2 C8 C7 -3.7(2) . . . . ?
Mg1 O2 C8 C7 175.93(12) . . . . ?
C6 C7 C8 O2 -19.8(2) . . . . ?
C12 O3 C9 C10B 15.2(5) . . . . ?
Mg1 O3 C9 C10B -162.2(5) . . . . ?
C12 O3 C9 C10A -8.2(4) . . . . ?
Mg1 O3 C9 C10A 174.4(3) . . . . ?
O3 C9 C10A C11A 30.1(6) . . . . ?
C9 C10A C11A C12 -39.5(7) . . . . ?
O3 C9 C10B C11B -37.2(10) . . . . ?
C9 C10B C11B C12 45.6(12) . . . . ?
C9 O3 C12 C11B 13.7(6) . . . . ?
Mg1 O3 C12 C11B -169.1(6) . . . . ?
C9 O3 C12 C11A -17.0(3) . . . . ?
Mg1 O3 C12 C11A 160.3(3) . . . . ?
C10B C11B C12 O3 -36.7(11) . . . . ?
C10A C11A C12 O3 35.4(6) . . . . ?
C29 B1 C13 C18 -1.8(2) . . . . ?
C37 B1 C13 C18 117.23(18) . . . . ?
C21 B1 C13 C18 -120.34(17) . . . . ?
C29 B1 C13 C14 173.72(14) . . . . ?
C37 B1 C13 C14 -67.3(2) . . . . ?
C21 B1 C13 C14 55.1(2) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
B1 C13 C14 C15 -175.98(16) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C19 177.40(17) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C19 C15 C16 C17 -177.44(17) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C17 C20 178.85(17) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C20 C17 C18 C13 -179.65(17) . . . . ?
C14 C13 C18 C17 0.9(2) . . . . ?
B1 C13 C18 C17 176.55(16) . . . . ?
C29 B1 C21 C26 -93.11(18) . . . . ?
C13 B1 C21 C26 26.9(2) . . . . ?
C37 B1 C21 C26 149.58(16) . . . . ?
C29 B1 C21 C22 81.2(2) . . . . ?
C13 B1 C21 C22 -158.80(16) . . . . ?
C37 B1 C21 C22 -36.1(2) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
B1 C21 C22 C23 -174.19(17) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C27 178.47(18) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C27 C23 C24 C25 -178.69(18) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C23 C24 C25 C28 179.72(19) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C28 C25 C26 C21 -179.99(18) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
B1 C21 C26 C25 174.82(17) . . . . ?
C13 B1 C29 C30 -119.19(17) . . . . ?
C37 B1 C29 C30 119.07(17) . . . . ?
C21 B1 C29 C30 -0.9(2) . . . . ?
C13 B1 C29 C34 61.3(2) . . . . ?
C37 B1 C29 C34 -60.39(19) . . . . ?
C21 B1 C29 C34 179.61(15) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
B1 C29 C30 C31 179.56(16) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C29 C30 C31 C35 178.56(19) . . . . ?
C30 C31 C32 C33 1.9(3) . . . . ?
C35 C31 C32 C33 -177.86(19) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C31 C32 C33 C36 178.39(19) . . . . ?
C32 C33 C34 C29 -1.9(3) . . . . ?
C36 C33 C34 C29 179.30(18) . . . . ?
C30 C29 C34 C33 2.5(3) . . . . ?
B1 C29 C34 C33 -177.95(16) . . . . ?
C29 B1 C37 C38 136.18(17) . . . . ?
C13 B1 C37 C38 15.0(2) . . . . ?
C21 B1 C37 C38 -105.58(18) . . . . ?
C29 B1 C37 C42 -41.2(2) . . . . ?
C13 B1 C37 C42 -162.39(15) . . . . ?
C21 B1 C37 C42 77.07(19) . . . . ?
C42 C37 C38 C39 0.7(3) . . . . ?
B1 C37 C38 C39 -176.72(16) . . . . ?
C37 C38 C39 C40 -1.7(3) . . . . ?
C37 C38 C39 C43 174.95(18) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C43 C39 C40 C41 -175.74(18) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C39 C40 C41 C44 -179.98(18) . . . . ?
C40 C41 C42 C37 -1.8(3) . . . . ?
C44 C41 C42 C37 178.98(17) . . . . ?
C38 C37 C42 C41 1.0(2) . . . . ?
B1 C37 C42 C41 178.63(16) . . . . ?
C48 O4 C45 C46 30.0(2) . . . . ?
O4 C45 C46 C47 -6.1(2) . . . . ?
C45 C46 C47 C48 -18.3(2) . . . . ?
C45 O4 C48 C47 -42.3(2) . . . . ?
C46 C47 C48 O4 37.2(2) . . . . ?
C52 O5 C49 C50 -8.1(3) . . . . ?
O5 C49 C50 C51 -14.1(3) . . . . ?
C49 C50 C51 C52 29.7(3) . . . . ?
C49 O5 C52 C51 27.8(3) . . . . ?
C50 C51 C52 O5 -35.4(3) . . . . ?
C56 O6 C53 C54 -8.7(6) . . . . ?
O6 C53 C54 C55 28.4(4) . . . . ?
C53 C54 C55 C56 -33.7(5) . . . . ?
C53 O6 C56 C55 -13.7(8) . . . . ?
C54 C55 C56 O6 29.3(7) . . . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.050


#==END



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

data_8a
_database_code_depnum_ccdc_archive 'CCDC 1891834'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;Institut fuer Anorganische Chemie der RWTH
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 B, C17 H34 Mg N5, C6 H6'
_chemical_formula_sum            'C55 H76 B Mg N5'
_chemical_formula_weight         842.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.1374(13)
_cell_length_b                   11.8659(8)
_cell_length_c                   21.6820(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4923.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3756
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      18.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53696
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9052
_reflns_number_gt                7332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2018)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.4736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9052
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.18106(6) 0.97414(10) 0.79393(6) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.15467(18) 1.1148(3) 0.72858(17) 0.0347(8) Uani 1 1 d . . . . .
N2 N 0.23048(19) 1.1156(3) 0.84256(18) 0.0427(10) Uani 1 1 d . . . . .
N3 N 0.28139(18) 0.8899(3) 0.82146(18) 0.0387(9) Uani 1 1 d . . . . .
N4 N 0.20742(17) 0.8923(2) 0.70601(16) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.09864(18) 0.9071(3) 0.83724(16) 0.0345(8) Uani 1 1 d . . . . .
C1 C 0.1806(3) 1.2227(4) 0.7568(3) 0.0502(13) Uani 1 1 d . . . . .
H1A H 0.143205 1.256196 0.782494 0.060 Uiso 1 1 calc R U . . .
H1B H 0.192161 1.276985 0.723641 0.060 Uiso 1 1 calc R U . . .
C2 C 0.2444(3) 1.2022(4) 0.7960(3) 0.0546(14) Uani 1 1 d . . . . .
H2A H 0.283596 1.177756 0.769366 0.066 Uiso 1 1 calc R U . . .
H2B H 0.258181 1.273232 0.816580 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2964(2) 1.0742(5) 0.8715(3) 0.0586(15) Uani 1 1 d . . . . .
H3A H 0.285990 1.043526 0.912999 0.070 Uiso 1 1 calc R U . . .
H3B H 0.329371 1.137845 0.876515 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3298(2) 0.9838(4) 0.8325(3) 0.0522(13) Uani 1 1 d . . . . .
H4A H 0.344374 1.016505 0.792521 0.063 Uiso 1 1 calc R U . . .
H4B H 0.372160 0.955200 0.853602 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3050(2) 0.8202(4) 0.7683(2) 0.0379(10) Uani 1 1 d . . . . .
H5A H 0.284561 0.743845 0.771509 0.046 Uiso 1 1 calc R U . . .
H5B H 0.356545 0.812721 0.769431 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2833(2) 0.8732(4) 0.7080(2) 0.0355(10) Uani 1 1 d . . . . .
H6A H 0.307958 0.945902 0.702787 0.043 Uiso 1 1 calc R U . . .
H6B H 0.297073 0.823169 0.673554 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1889(2) 0.9700(3) 0.6540(2) 0.0317(9) Uani 1 1 d . . . . .
H7A H 0.140138 0.955876 0.640967 0.038 Uiso 1 1 calc R U . . .
H7B H 0.219822 0.954530 0.618325 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1966(2) 1.0911(3) 0.6729(2) 0.0363(10) Uani 1 1 d . . . . .
H8A H 0.246433 1.107553 0.681376 0.044 Uiso 1 1 calc R U . . .
H8B H 0.181113 1.140580 0.638795 0.044 Uiso 1 1 calc R U . . .
C9 C 0.0805(2) 1.1272(4) 0.7129(2) 0.0441(11) Uani 1 1 d . . . . .
H9A H 0.074390 1.192704 0.685959 0.066 Uiso 1 1 calc R U . . .
H9B H 0.053321 1.137858 0.750775 0.066 Uiso 1 1 calc R U . . .
H9C H 0.064310 1.059216 0.691602 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1823(3) 1.1588(5) 0.8900(3) 0.0568(14) Uani 1 1 d . . . . .
H10A H 0.199771 1.230931 0.905752 0.085 Uiso 1 1 calc R U . . .
H10B H 0.179192 1.104507 0.923943 0.085 Uiso 1 1 calc R U . . .
H10C H 0.135881 1.169770 0.871878 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2768(3) 0.8161(5) 0.8776(2) 0.0543(13) Uani 1 1 d . . . . .
H11A H 0.321954 0.779155 0.884511 0.081 Uiso 1 1 calc R U . . .
H11B H 0.240655 0.758749 0.871322 0.081 Uiso 1 1 calc R U . . .
H11C H 0.264881 0.862187 0.913585 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1699(2) 0.7837(3) 0.6980(2) 0.0315(9) Uani 1 1 d . . . . .
H12A H 0.187187 0.745585 0.660911 0.047 Uiso 1 1 calc R U . . .
H12B H 0.119723 0.798134 0.693699 0.047 Uiso 1 1 calc R U . . .
H12C H 0.178064 0.735756 0.734083 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0403(2) 0.8746(4) 0.8081(2) 0.0459(12) Uani 1 1 d . . . . .
H13 H 0.039(2) 0.899(3) 0.764(2) 0.041(12) Uiso 1 1 d . . . . .
C14 C -0.0074(3) 0.7993(5) 0.8302(3) 0.0546(14) Uani 1 1 d . . . . .
H14 H -0.054(3) 0.772(5) 0.809(3) 0.085(19) Uiso 1 1 d . . . . .
C15 C 0.0080(3) 0.7446(4) 0.8868(3) 0.0512(13) Uani 1 1 d . . . . .
H15 H -0.018(3) 0.671(4) 0.898(2) 0.060(15) Uiso 1 1 d . . . . .
C16 C 0.0603(3) 0.7834(4) 0.9221(3) 0.0533(13) Uani 1 1 d . . . . .
H16 H 0.071(3) 0.749(5) 0.967(3) 0.09(2) Uiso 1 1 d . . . . .
C17 C 0.0940(3) 0.8885(5) 0.9038(2) 0.0518(13) Uani 1 1 d . . . . .
H17A H 0.142(3) 0.908(4) 0.924(2) 0.058(15) Uiso 1 1 d . . . . .
H17B H 0.060(3) 0.963(5) 0.922(3) 0.068(16) Uiso 1 1 d . . . . .
B1 B 0.8174(2) 1.0440(3) 0.6370(2) 0.0216(9) Uani 1 1 d . . . . .
C18 C 0.89343(19) 0.9834(3) 0.62299(17) 0.0239(8) Uani 1 1 d . . . . .
C19 C 0.91028(19) 0.8759(3) 0.64567(17) 0.0231(8) Uani 1 1 d . . . . .
H19 H 0.877767 0.839558 0.672125 0.028 Uiso 1 1 calc R U . . .
C20 C 0.97206(19) 0.8199(3) 0.63146(17) 0.0233(8) Uani 1 1 d . . . . .
C21 C 1.0209(2) 0.8744(3) 0.59480(18) 0.0274(9) Uani 1 1 d . . . . .
H21 H 1.063684 0.837832 0.585298 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0080(2) 0.9824(3) 0.57161(18) 0.0267(9) Uani 1 1 d . . . . .
C23 C 0.94502(19) 1.0331(3) 0.58570(17) 0.0230(8) Uani 1 1 d . . . . .
H23 H 0.936043 1.105893 0.569219 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9853(2) 0.7012(3) 0.6547(2) 0.0333(10) Uani 1 1 d . . . . .
H24A H 0.996014 0.703570 0.698905 0.050 Uiso 1 1 calc R U . . .
H24B H 1.024925 0.668445 0.632368 0.050 Uiso 1 1 calc R U . . .
H24C H 0.943604 0.654975 0.647909 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0615(2) 1.0429(3) 0.5318(2) 0.0340(10) Uani 1 1 d . . . . .
H25A H 1.037664 1.081168 0.497725 0.051 Uiso 1 1 calc R U . . .
H25B H 1.094821 0.988043 0.515199 0.051 Uiso 1 1 calc R U . . .
H25C H 1.086534 1.098573 0.556856 0.051 Uiso 1 1 calc R U . . .
C26 C 0.75653(19) 0.9962(3) 0.58974(17) 0.0212(8) Uani 1 1 d . . . . .
C27 C 0.75843(19) 0.8881(3) 0.56361(16) 0.0243(8) Uani 1 1 d . . . . .
H27 H 0.800246 0.845443 0.567168 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7018(2) 0.8402(3) 0.53265(17) 0.0246(8) Uani 1 1 d . . . . .
C29 C 0.6409(2) 0.9033(3) 0.52591(18) 0.0287(9) Uani 1 1 d . . . . .
H29 H 0.601950 0.871556 0.504995 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6362(2) 1.0119(3) 0.54928(18) 0.0280(9) Uani 1 1 d . . . . .
C31 C 0.6940(2) 1.0559(3) 0.58039(18) 0.0261(8) Uani 1 1 d . . . . .
H31 H 0.690841 1.130396 0.596129 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7060(2) 0.7220(3) 0.5079(2) 0.0329(10) Uani 1 1 d . . . . .
H32A H 0.681436 0.670682 0.535917 0.049 Uiso 1 1 calc R U . . .
H32B H 0.755086 0.699306 0.504668 0.049 Uiso 1 1 calc R U . . .
H32C H 0.684181 0.719036 0.467058 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5705(2) 1.0811(4) 0.5421(2) 0.0425(11) Uani 1 1 d . . . . .
H33A H 0.568626 1.112639 0.500347 0.064 Uiso 1 1 calc R U . . .
H33B H 0.570572 1.142462 0.572308 0.064 Uiso 1 1 calc R U . . .
H33C H 0.529563 1.032976 0.548910 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7906(2) 1.0173(3) 0.70834(17) 0.0226(8) Uani 1 1 d . . . . .
C35 C 0.7200(2) 0.9979(3) 0.72187(19) 0.0273(9) Uani 1 1 d . . . . .
H35 H 0.687885 0.996126 0.688475 0.033 Uiso 1 1 calc R U . . .
C36 C 0.6938(2) 0.9809(3) 0.78136(19) 0.0325(10) Uani 1 1 d . . . . .
C37 C 0.7403(2) 0.9838(3) 0.8303(2) 0.0361(10) Uani 1 1 d . . . . .
H37 H 0.723297 0.974692 0.871181 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8113(2) 0.9997(3) 0.82061(19) 0.0336(10) Uani 1 1 d . . . . .
C39 C 0.8354(2) 1.0157(3) 0.75968(18) 0.0289(9) Uani 1 1 d . . . . .
H39 H 0.884092 1.025750 0.753102 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6167(2) 0.9617(4) 0.7913(3) 0.0472(12) Uani 1 1 d . . . . .
H40A H 0.609875 0.893525 0.816110 0.071 Uiso 1 1 calc R U . . .
H40B H 0.593503 0.952461 0.751312 0.071 Uiso 1 1 calc R U . . .
H40C H 0.596598 1.026555 0.812925 0.071 Uiso 1 1 calc R U . . .
C41 C 0.8610(3) 1.0025(4) 0.8739(2) 0.0489(12) Uani 1 1 d . . . . .
H41A H 0.906632 0.973832 0.860728 0.073 Uiso 1 1 calc R U . . .
H41B H 0.842848 0.955217 0.907361 0.073 Uiso 1 1 calc R U . . .
H41C H 0.866031 1.080178 0.888591 0.073 Uiso 1 1 calc R U . . .
C42 C 0.83109(18) 1.1808(3) 0.62758(17) 0.0218(8) Uani 1 1 d . . . . .
C43 C 0.81087(19) 1.2416(3) 0.57551(18) 0.0244(8) Uani 1 1 d . . . . .
H43 H 0.782556 1.204724 0.545725 0.029 Uiso 1 1 calc R U . . .
C44 C 0.8298(2) 1.3536(3) 0.56453(18) 0.0266(9) Uani 1 1 d . . . . .
C45 C 0.8737(2) 1.4066(3) 0.60661(19) 0.0271(9) Uani 1 1 d . . . . .
H45 H 0.887601 1.482346 0.599537 0.033 Uiso 1 1 calc R U . . .
C46 C 0.89763(19) 1.3502(3) 0.65919(17) 0.0240(8) Uani 1 1 d . . . . .
C47 C 0.87432(18) 1.2404(3) 0.66893(17) 0.0231(8) Uani 1 1 d . . . . .
H47 H 0.888444 1.203339 0.705719 0.028 Uiso 1 1 calc R U . . .
C48 C 0.8023(3) 1.4129(3) 0.5074(2) 0.0389(11) Uani 1 1 d . . . . .
H48A H 0.817992 1.491527 0.507511 0.058 Uiso 1 1 calc R U . . .
H48B H 0.751157 1.410470 0.507324 0.058 Uiso 1 1 calc R U . . .
H48C H 0.820173 1.374934 0.470462 0.058 Uiso 1 1 calc R U . . .
C49 C 0.9500(2) 1.4041(3) 0.7019(2) 0.0328(9) Uani 1 1 d . . . . .
H49A H 0.954074 1.358999 0.739568 0.049 Uiso 1 1 calc R U . . .
H49B H 0.934487 1.480381 0.712436 0.049 Uiso 1 1 calc R U . . .
H49C H 0.995600 1.407916 0.681364 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0053(3) 0.1902(5) 0.9259(3) 0.0566(14) Uani 1 1 d . . . . .
H50 H -0.007926 0.113194 0.923485 0.068 Uiso 1 1 calc R U . . .
C51 C 0.0487(3) 0.2260(5) 0.9722(2) 0.0516(13) Uani 1 1 d . . . . .
H51 H 0.066686 0.173629 1.001343 0.062 Uiso 1 1 calc R U . . .
C52 C 0.0659(3) 0.3373(4) 0.9761(2) 0.0514(13) Uani 1 1 d . . . . .
H52 H 0.095125 0.362549 1.008722 0.062 Uiso 1 1 calc R U . . .
C53 C 0.0412(3) 0.4139(4) 0.9331(3) 0.0548(14) Uani 1 1 d . . . . .
H53 H 0.053669 0.491195 0.936021 0.066 Uiso 1 1 calc R U . . .
C54 C -0.0016(3) 0.3773(5) 0.8861(3) 0.0550(14) Uani 1 1 d . . . . .
H54 H -0.018479 0.429525 0.856464 0.066 Uiso 1 1 calc R U . . .
C55 C -0.0196(3) 0.2675(5) 0.8821(3) 0.0600(15) Uani 1 1 d . . . . .
H55 H -0.049103 0.242508 0.849604 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N5 2.001(4) . ?
Mg1 N2 2.197(4) . ?
Mg1 N4 2.198(3) . ?
Mg1 N3 2.246(4) . ?
Mg1 N1 2.247(4) . ?
N1 C9 1.466(6) . ?
N1 C8 1.477(5) . ?
N1 C1 1.503(6) . ?
N2 C2 1.465(6) . ?
N2 C10 1.473(6) . ?
N2 C3 1.493(6) . ?
N3 C4 1.469(6) . ?
N3 C5 1.489(6) . ?
N3 C11 1.502(6) . ?
N4 C6 1.471(5) . ?
N4 C12 1.485(5) . ?
N4 C7 1.500(5) . ?
N5 C13 1.340(6) . ?
N5 C17 1.462(6) . ?
C1 C2 1.507(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.364(7) . ?
C13 H13 1.00(5) . ?
C14 C15 1.419(8) . ?
C14 H14 1.05(6) . ?
C15 C16 1.342(8) . ?
C15 H15 1.04(5) . ?
C16 C17 1.458(7) . ?
C16 H16 1.07(7) . ?
C17 H17A 1.04(5) . ?
C17 H17B 1.17(6) . ?
B1 C18 1.651(6) . ?
B1 C26 1.652(6) . ?
B1 C42 1.657(5) . ?
B1 C34 1.660(6) . ?
C18 C19 1.405(5) . ?
C18 C23 1.406(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 C24 1.518(5) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 C25 1.520(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.403(5) . ?
C26 C31 1.405(5) . ?
C27 C28 1.396(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 C32 1.504(5) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(5) . ?
C30 C33 1.511(6) . ?
C31 H31 0.9500 . ?
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 C35 1.401(5) . ?
C34 C39 1.406(5) . ?
C35 C36 1.398(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C40 1.509(6) . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.412(6) . ?
C38 C41 1.498(6) . ?
C39 H39 0.9500 . ?
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 C43 1.395(5) . ?
C42 C47 1.410(5) . ?
C43 C44 1.398(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(6) . ?
C44 C48 1.518(6) . ?
C45 C46 1.399(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(5) . ?
C46 C49 1.507(5) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.370(8) . ?
C50 C55 1.404(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.351(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mg1 N2 114.71(15) . . ?
N5 Mg1 N4 114.35(14) . . ?
N2 Mg1 N4 130.94(14) . . ?
N5 Mg1 N3 111.86(15) . . ?
N2 Mg1 N3 81.06(15) . . ?
N4 Mg1 N3 80.65(13) . . ?
N5 Mg1 N1 114.47(14) . . ?
N2 Mg1 N1 80.31(15) . . ?
N4 Mg1 N1 80.38(13) . . ?
N3 Mg1 N1 133.68(14) . . ?
C9 N1 C8 110.9(4) . . ?
C9 N1 C1 109.2(3) . . ?
C8 N1 C1 108.4(3) . . ?
C9 N1 Mg1 116.0(3) . . ?
C8 N1 Mg1 104.6(2) . . ?
C1 N1 Mg1 107.6(3) . . ?
C2 N2 C10 110.6(4) . . ?
C2 N2 C3 111.6(4) . . ?
C10 N2 C3 110.5(4) . . ?
C2 N2 Mg1 106.4(3) . . ?
C10 N2 Mg1 109.4(3) . . ?
C3 N2 Mg1 108.3(3) . . ?
C4 N3 C5 110.8(4) . . ?
C4 N3 C11 110.3(4) . . ?
C5 N3 C11 108.8(3) . . ?
C4 N3 Mg1 104.2(3) . . ?
C5 N3 Mg1 107.5(2) . . ?
C11 N3 Mg1 115.2(3) . . ?
C6 N4 C12 110.3(3) . . ?
C6 N4 C7 110.5(3) . . ?
C12 N4 C7 109.4(3) . . ?
C6 N4 Mg1 105.6(2) . . ?
C12 N4 Mg1 112.0(2) . . ?
C7 N4 Mg1 109.1(2) . . ?
C13 N5 C17 111.8(4) . . ?
C13 N5 Mg1 123.4(3) . . ?
C17 N5 Mg1 124.8(3) . . ?
N1 C1 C2 111.0(4) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 110.8(4) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 110.9(4) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 111.3(4) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 110.8(3) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 111.2(3) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 111.1(3) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 110.6(3) . . ?
N1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C14 125.5(5) . . ?
N5 C13 H13 113(3) . . ?
C14 C13 H13 121(3) . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 H14 128(3) . . ?
C15 C14 H14 114(3) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 121(3) . . ?
C14 C15 H15 119(3) . . ?
C15 C16 C17 118.0(5) . . ?
C15 C16 H16 121(3) . . ?
C17 C16 H16 120(3) . . ?
C16 C17 N5 115.1(5) . . ?
C16 C17 H17A 117(3) . . ?
N5 C17 H17A 110(3) . . ?
C16 C17 H17B 108(3) . . ?
N5 C17 H17B 104(3) . . ?
H17A C17 H17B 100(4) . . ?
C18 B1 C26 111.0(3) . . ?
C18 B1 C42 105.4(3) . . ?
C26 B1 C42 111.8(3) . . ?
C18 B1 C34 111.2(3) . . ?
C26 B1 C34 107.1(3) . . ?
C42 B1 C34 110.5(3) . . ?
C19 C18 C23 114.9(3) . . ?
C19 C18 B1 122.2(3) . . ?
C23 C18 B1 122.8(3) . . ?
C20 C19 C18 123.5(3) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C24 120.7(3) . . ?
C19 C20 C24 120.8(3) . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 C25 120.5(3) . . ?
C21 C22 C25 121.2(4) . . ?
C22 C23 C18 123.9(3) . . ?
C22 C23 H23 118.1 . . ?
C18 C23 H23 118.1 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 115.1(3) . . ?
C27 C26 B1 123.1(3) . . ?
C31 C26 B1 121.2(3) . . ?
C28 C27 C26 123.1(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 C32 120.6(4) . . ?
C27 C28 C32 120.6(4) . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 118.2(4) . . ?
C29 C30 C33 121.4(4) . . ?
C31 C30 C33 120.4(4) . . ?
C30 C31 C26 123.8(4) . . ?
C30 C31 H31 118.1 . . ?
C26 C31 H31 118.1 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 114.9(3) . . ?
C35 C34 B1 121.7(3) . . ?
C39 C34 B1 123.5(3) . . ?
C36 C35 C34 124.2(4) . . ?
C36 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C37 C36 C35 118.2(4) . . ?
C37 C36 C40 121.5(4) . . ?
C35 C36 C40 120.3(4) . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 118.7(4) . . ?
C37 C38 C41 120.5(4) . . ?
C39 C38 C41 120.7(4) . . ?
C34 C39 C38 122.9(4) . . ?
C34 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 114.7(3) . . ?
C43 C42 B1 124.3(3) . . ?
C47 C42 B1 120.3(3) . . ?
C42 C43 C44 123.9(3) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C45 C44 C43 118.3(3) . . ?
C45 C44 C48 122.3(3) . . ?
C43 C44 C48 119.3(4) . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 117.7(3) . . ?
C47 C46 C49 121.1(3) . . ?
C45 C46 C49 121.1(3) . . ?
C46 C47 C42 124.1(3) . . ?
C46 C47 H47 118.0 . . ?
C42 C47 H47 118.0 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 120.0(5) . . ?
C51 C50 H50 120.0 . . ?
C55 C50 H50 120.0 . . ?
C52 C51 C50 119.4(5) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C50 119.9(6) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 157.2(4) . . . . ?
C8 N1 C1 C2 -81.9(5) . . . . ?
Mg1 N1 C1 C2 30.6(5) . . . . ?
C10 N2 C2 C1 -70.4(5) . . . . ?
C3 N2 C2 C1 166.3(4) . . . . ?
Mg1 N2 C2 C1 48.3(4) . . . . ?
N1 C1 C2 N2 -54.7(5) . . . . ?
C2 N2 C3 C4 -83.6(5) . . . . ?
C10 N2 C3 C4 153.0(5) . . . . ?
Mg1 N2 C3 C4 33.2(5) . . . . ?
C5 N3 C4 C3 162.1(4) . . . . ?
C11 N3 C4 C3 -77.4(5) . . . . ?
Mg1 N3 C4 C3 46.7(5) . . . . ?
N2 C3 C4 N3 -56.4(6) . . . . ?
C4 N3 C5 C6 -81.6(5) . . . . ?
C11 N3 C5 C6 157.0(4) . . . . ?
Mg1 N3 C5 C6 31.7(4) . . . . ?
C12 N4 C6 C5 -73.2(4) . . . . ?
C7 N4 C6 C5 165.7(3) . . . . ?
Mg1 N4 C6 C5 47.9(4) . . . . ?
N3 C5 C6 N4 -55.6(5) . . . . ?
C6 N4 C7 C8 -84.5(4) . . . . ?
C12 N4 C7 C8 153.9(3) . . . . ?
Mg1 N4 C7 C8 31.1(4) . . . . ?
C9 N1 C8 C7 -77.6(4) . . . . ?
C1 N1 C8 C7 162.6(4) . . . . ?
Mg1 N1 C8 C7 48.1(4) . . . . ?
N4 C7 C8 N1 -55.4(4) . . . . ?
C17 N5 C13 C14 -21.9(7) . . . . ?
Mg1 N5 C13 C14 158.6(4) . . . . ?
N5 C13 C14 C15 -4.5(8) . . . . ?
C13 C14 C15 C16 12.8(8) . . . . ?
C14 C15 C16 C17 6.9(7) . . . . ?
C15 C16 C17 N5 -33.9(7) . . . . ?
C13 N5 C17 C16 40.1(6) . . . . ?
Mg1 N5 C17 C16 -140.5(4) . . . . ?
C26 B1 C18 C19 -81.0(4) . . . . ?
C42 B1 C18 C19 157.8(3) . . . . ?
C34 B1 C18 C19 38.1(5) . . . . ?
C26 B1 C18 C23 96.5(4) . . . . ?
C42 B1 C18 C23 -24.6(5) . . . . ?
C34 B1 C18 C23 -144.4(3) . . . . ?
C23 C18 C19 C20 -1.8(5) . . . . ?
B1 C18 C19 C20 175.9(3) . . . . ?
C18 C19 C20 C21 2.4(6) . . . . ?
C18 C19 C20 C24 -176.7(3) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C24 C20 C21 C22 178.0(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C20 C21 C22 C25 179.5(4) . . . . ?
C21 C22 C23 C18 1.2(6) . . . . ?
C25 C22 C23 C18 -178.9(4) . . . . ?
C19 C18 C23 C22 0.0(5) . . . . ?
B1 C18 C23 C22 -177.7(4) . . . . ?
C18 B1 C26 C27 28.0(5) . . . . ?
C42 B1 C26 C27 145.3(3) . . . . ?
C34 B1 C26 C27 -93.5(4) . . . . ?
C18 B1 C26 C31 -161.6(3) . . . . ?
C42 B1 C26 C31 -44.3(5) . . . . ?
C34 B1 C26 C31 76.9(4) . . . . ?
C31 C26 C27 C28 -2.5(5) . . . . ?
B1 C26 C27 C28 168.4(3) . . . . ?
C26 C27 C28 C29 1.6(5) . . . . ?
C26 C27 C28 C32 -177.4(4) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C32 C28 C29 C30 179.1(4) . . . . ?
C28 C29 C30 C31 -0.7(6) . . . . ?
C28 C29 C30 C33 179.8(4) . . . . ?
C29 C30 C31 C26 -0.4(6) . . . . ?
C33 C30 C31 C26 179.0(4) . . . . ?
C27 C26 C31 C30 2.0(6) . . . . ?
B1 C26 C31 C30 -169.2(4) . . . . ?
C18 B1 C34 C35 -142.1(3) . . . . ?
C26 B1 C34 C35 -20.8(4) . . . . ?
C42 B1 C34 C35 101.2(4) . . . . ?
C18 B1 C34 C39 39.9(4) . . . . ?
C26 B1 C34 C39 161.2(3) . . . . ?
C42 B1 C34 C39 -76.8(4) . . . . ?
C39 C34 C35 C36 1.7(5) . . . . ?
B1 C34 C35 C36 -176.5(3) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C34 C35 C36 C40 179.4(3) . . . . ?
C35 C36 C37 C38 -1.9(6) . . . . ?
C40 C36 C37 C38 179.0(4) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C36 C37 C38 C41 -179.9(4) . . . . ?
C35 C34 C39 C38 -2.2(5) . . . . ?
B1 C34 C39 C38 176.0(3) . . . . ?
C37 C38 C39 C34 0.7(6) . . . . ?
C41 C38 C39 C34 -178.0(4) . . . . ?
C18 B1 C42 C43 102.4(4) . . . . ?
C26 B1 C42 C43 -18.2(5) . . . . ?
C34 B1 C42 C43 -137.4(4) . . . . ?
C18 B1 C42 C47 -67.7(4) . . . . ?
C26 B1 C42 C47 171.7(3) . . . . ?
C34 B1 C42 C47 52.5(4) . . . . ?
C47 C42 C43 C44 -1.4(5) . . . . ?
B1 C42 C43 C44 -172.0(4) . . . . ?
C42 C43 C44 C45 2.7(6) . . . . ?
C42 C43 C44 C48 -177.6(4) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C48 C44 C45 C46 179.4(4) . . . . ?
C44 C45 C46 C47 -1.9(5) . . . . ?
C44 C45 C46 C49 174.7(4) . . . . ?
C45 C46 C47 C42 3.4(5) . . . . ?
C49 C46 C47 C42 -173.2(4) . . . . ?
C43 C42 C47 C46 -1.7(5) . . . . ?
B1 C42 C47 C46 169.3(3) . . . . ?
C55 C50 C51 C52 1.7(8) . . . . ?
C50 C51 C52 C53 -1.4(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 0.3(7) . . . . ?
C53 C54 C55 C50 0.0(8) . . . . ?
C51 C50 C55 C54 -1.0(8) . . . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.040

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf and cyclohexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
