# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_cj1338
_database_code_depnum_ccdc_archive 'CCDC 1902608'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H82 B2 Mg2 N4 O6'
_chemical_formula_weight         1001.51

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      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                   15.0677(3)
_cell_length_b                   11.9199(2)
_cell_length_c                   16.2820(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.400(2)
_cell_angle_gamma                90
_cell_volume                     2923.46(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10867
_cell_measurement_theta_min      3.8970
_cell_measurement_theta_max      76.7150

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28382
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.586
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5315
_reflns_number_gt                4305
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1425P)²+0.1441P] 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         5315
_refine_ls_number_parameters     396
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.080
_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 0.46421(4) 0.61405(5) 0.51314(4) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.57998(8) 0.54041(10) 0.50463(8) 0.0386(3) Uani 1 1 d . . . . .
N1 N 0.42573(10) 0.70300(12) 0.61308(10) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.8894(6) 0.5225(8) 0.5564(7) 0.080(3) Uani 0.435(7) 1 d D . P A 1
H1A H 0.866770 0.493587 0.608211 0.120 Uiso 0.435(7) 1 calc R U P A 1
H1B H 0.940350 0.571566 0.567831 0.120 Uiso 0.435(7) 1 calc R U P A 1
H1C H 0.907779 0.459644 0.521939 0.120 Uiso 0.435(7) 1 calc R U P A 1
B1 B 0.66220(15) 0.57984(19) 0.51257(14) 0.0428(5) Uani 1 1 d . . . . .
C1A C 0.8114(5) 0.6022(6) 0.6376(5) 0.092(2) Uani 0.565(7) 1 d . U P A 2
H1A1 H 0.752920 0.623400 0.657639 0.139 Uiso 0.565(7) 1 calc R U P A 2
H1A2 H 0.855078 0.659370 0.654036 0.139 Uiso 0.565(7) 1 calc R U P A 2
H1A3 H 0.828950 0.529655 0.661089 0.139 Uiso 0.565(7) 1 calc R U P A 2
O2 O 0.68199(10) 0.69068(13) 0.52115(14) 0.0724(6) Uani 1 1 d D . . . .
N2 N 0.42781(10) 0.73688(13) 0.43293(9) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.8161(8) 0.5892(10) 0.5113(5) 0.064(3) Uani 0.435(7) 1 d D . P A 1
C2A C 0.8070(7) 0.5934(8) 0.5440(7) 0.076(3) Uani 0.565(7) 1 d . . P A 2
O3 O 0.73717(10) 0.51530(13) 0.51311(14) 0.0710(6) Uani 1 1 d . . . . .
C3 C 0.8368(6) 0.6172(10) 0.4238(5) 0.102(4) Uani 0.435(7) 1 d D U P A 1
H3A H 0.857402 0.549558 0.395784 0.153 Uiso 0.435(7) 1 calc R U P A 1
H3B H 0.883391 0.674583 0.422920 0.153 Uiso 0.435(7) 1 calc R U P A 1
H3C H 0.783257 0.645692 0.395531 0.153 Uiso 0.435(7) 1 calc R U P A 1
C3A C 0.8943(6) 0.5537(10) 0.5075(9) 0.128(4) Uani 0.565(7) 1 d . U P A 2
H3A1 H 0.908335 0.478160 0.527696 0.192 Uiso 0.565(7) 1 calc R U P A 2
H3A2 H 0.942180 0.605274 0.523962 0.192 Uiso 0.565(7) 1 calc R U P A 2
H3A3 H 0.888330 0.552295 0.447416 0.192 Uiso 0.565(7) 1 calc R U P A 2
C4 C 0.7767(3) 0.6863(4) 0.5607(5) 0.0540(18) Uani 0.435(7) 1 d D . P A 1
C4A C 0.7766(3) 0.7053(4) 0.5016(4) 0.0566(14) Uani 0.565(7) 1 d . . P A 2
C5 C 0.8112(14) 0.8009(12) 0.5356(14) 0.130(8) Uani 0.435(7) 1 d D . P A 1
H5A H 0.876013 0.802389 0.542246 0.195 Uiso 0.435(7) 1 calc R U P A 1
H5B H 0.785293 0.858747 0.570430 0.195 Uiso 0.435(7) 1 calc R U P A 1
H5C H 0.794539 0.815298 0.478035 0.195 Uiso 0.435(7) 1 calc R U P A 1
C5A C 0.8091(6) 0.8086(5) 0.5449(5) 0.0465(16) Uani 0.565(7) 1 d . U P A 2
H5A1 H 0.789502 0.875139 0.514076 0.070 Uiso 0.565(7) 1 calc R U P A 2
H5A2 H 0.874139 0.807427 0.548734 0.070 Uiso 0.565(7) 1 calc R U P A 2
H5A3 H 0.785089 0.811081 0.600259 0.070 Uiso 0.565(7) 1 calc R U P A 2
C6 C 0.7814(5) 0.6681(8) 0.6536(4) 0.0634(18) Uani 0.435(7) 1 d . . P A 1
H6A H 0.756991 0.594251 0.666705 0.095 Uiso 0.435(7) 1 calc R U P A 1
H6B H 0.746913 0.726473 0.680752 0.095 Uiso 0.435(7) 1 calc R U P A 1
H6C H 0.843444 0.672058 0.673018 0.095 Uiso 0.435(7) 1 calc R U P A 1
C6A C 0.7933(5) 0.7141(7) 0.4109(4) 0.097(3) Uani 0.565(7) 1 d . U P A 2
H6A1 H 0.771153 0.646449 0.383052 0.146 Uiso 0.565(7) 1 calc R U P A 2
H6A2 H 0.857129 0.721661 0.402377 0.146 Uiso 0.565(7) 1 calc R U P A 2
H6A3 H 0.762307 0.780024 0.388420 0.146 Uiso 0.565(7) 1 calc R U P A 2
C7 C 0.32439(14) 0.83257(18) 0.68153(13) 0.0477(5) Uani 1 1 d . . . . .
H7A H 0.299026 0.773677 0.715779 0.071 Uiso 1 1 calc R U . . .
H7B H 0.277888 0.886322 0.665527 0.071 Uiso 1 1 calc R U . . .
H7C H 0.371615 0.871491 0.712635 0.071 Uiso 1 1 calc R U . . .
C8 C 0.36251(12) 0.78035(15) 0.60519(12) 0.0399(5) Uani 1 1 d . . . . .
C9 C 0.32886(13) 0.82072(16) 0.52969(13) 0.0422(5) Uani 1 1 d . . . . .
H9 H 0.275207 0.862288 0.532304 0.051 Uiso 1 1 calc R U . . .
C10 C 0.36339(13) 0.80831(15) 0.45055(12) 0.0397(4) Uani 1 1 d . . . . .
C11 C 0.32483(15) 0.88359(17) 0.38415(14) 0.0489(5) Uani 1 1 d . . . . .
H11A H 0.371920 0.930756 0.362142 0.073 Uiso 1 1 calc R U . . .
H11B H 0.278771 0.931336 0.407303 0.073 Uiso 1 1 calc R U . . .
H11C H 0.298777 0.837523 0.339923 0.073 Uiso 1 1 calc R U . . .
C12 C 0.46066(13) 0.68097(15) 0.69444(12) 0.0391(4) Uani 1 1 d . . . . .
C13 C 0.53160(13) 0.74461(17) 0.72541(12) 0.0430(5) Uani 1 1 d . . . . .
C14 C 0.56566(14) 0.72135(17) 0.80405(13) 0.0463(5) Uani 1 1 d . . . . .
H14 H 0.614777 0.763619 0.824703 0.056 Uiso 1 1 calc R U . . .
C15 C 0.52993(15) 0.63836(18) 0.85294(13) 0.0474(5) Uani 1 1 d . . . . .
C16 C 0.45893(14) 0.57711(18) 0.82098(13) 0.0469(5) Uani 1 1 d . . . . .
H16 H 0.433117 0.520848 0.854121 0.056 Uiso 1 1 calc R U . . .
C17 C 0.42408(13) 0.59498(16) 0.74214(12) 0.0427(5) Uani 1 1 d . . . . .
C18 C 0.57024(15) 0.8391(2) 0.67588(14) 0.0538(6) Uani 1 1 d . . . . .
H18A H 0.588742 0.810262 0.622592 0.081 Uiso 1 1 calc R U . . .
H18B H 0.621747 0.870645 0.705644 0.081 Uiso 1 1 calc R U . . .
H18C H 0.525303 0.897613 0.667272 0.081 Uiso 1 1 calc R U . . .
C19 C 0.56760(18) 0.6151(2) 0.93807(14) 0.0607(6) Uani 1 1 d . . . . .
H19A H 0.520360 0.621599 0.978115 0.091 Uiso 1 1 calc R U . . .
H19B H 0.614515 0.669623 0.951313 0.091 Uiso 1 1 calc R U . . .
H19C H 0.592375 0.539143 0.940021 0.091 Uiso 1 1 calc R U . . .
C20 C 0.34898(15) 0.52384(19) 0.70925(15) 0.0544(6) Uani 1 1 d . . . . .
H20A H 0.324270 0.479811 0.754093 0.082 Uiso 1 1 calc R U . . .
H20B H 0.371021 0.473073 0.667027 0.082 Uiso 1 1 calc R U . . .
H20C H 0.302645 0.572242 0.685183 0.082 Uiso 1 1 calc R U . . .
C21 C 0.47040(13) 0.74850(16) 0.35527(11) 0.0386(4) Uani 1 1 d . . . . .
C22 C 0.44636(13) 0.68098(16) 0.28835(12) 0.0422(5) Uani 1 1 d . . . . .
C23 C 0.49174(14) 0.69497(17) 0.21484(12) 0.0463(5) Uani 1 1 d . . . . .
H23 H 0.474923 0.650325 0.168705 0.056 Uiso 1 1 calc R U . . .
C24 C 0.56000(14) 0.77132(18) 0.20712(13) 0.0470(5) Uani 1 1 d . . . . .
C25 C 0.58306(14) 0.83575(18) 0.27444(13) 0.0469(5) Uani 1 1 d . . . . .
H25 H 0.630010 0.888431 0.269981 0.056 Uiso 1 1 calc R U . . .
C26 C 0.53982(14) 0.82647(16) 0.34925(12) 0.0427(5) Uani 1 1 d . . . . .
C27 C 0.37244(16) 0.59657(19) 0.29404(14) 0.0541(6) Uani 1 1 d . . . . .
H27A H 0.394346 0.529524 0.322864 0.081 Uiso 1 1 calc R U . . .
H27B H 0.351491 0.575924 0.238619 0.081 Uiso 1 1 calc R U . . .
H27C H 0.323350 0.629315 0.324325 0.081 Uiso 1 1 calc R U . . .
C28 C 0.60746(17) 0.7827(2) 0.12685(14) 0.0612(6) Uani 1 1 d . . . . .
H28A H 0.654255 0.839441 0.132631 0.092 Uiso 1 1 calc R U . . .
H28B H 0.564968 0.805527 0.083486 0.092 Uiso 1 1 calc R U . . .
H28C H 0.633938 0.710469 0.112366 0.092 Uiso 1 1 calc R U . . .
C29 C 0.56622(16) 0.89840(18) 0.42131(14) 0.0524(5) Uani 1 1 d . . . . .
H29A H 0.614304 0.948930 0.405781 0.079 Uiso 1 1 calc R U . . .
H29B H 0.586585 0.850600 0.466968 0.079 Uiso 1 1 calc R U . . .
H29C H 0.515043 0.942710 0.438279 0.079 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 1.9607(13) . ?
Mg1 O1 1.9767(14) 3_666 ?
Mg1 N2 2.0286(16) . ?
Mg1 N1 2.0381(16) . ?
O1 B1 1.328(3) . ?
N1 C8 1.330(2) . ?
N1 C12 1.438(3) . ?
C1 C2 1.533(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 O2 1.361(3) . ?
B1 O3 1.367(3) . ?
C1A C2A 1.527(16) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
O2 C4A 1.478(4) . ?
O2 C4 1.552(5) . ?
N2 C10 1.328(2) . ?
N2 C21 1.439(2) . ?
C2 O3 1.481(15) . ?
C2 C3 1.505(8) . ?
C2 C4 1.536(8) . ?
C2A O3 1.483(12) . ?
C2A C3A 1.532(12) . ?
C2A C4A 1.565(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4 C5 1.521(9) . ?
C4 C6 1.528(10) . ?
C4A C5A 1.496(9) . ?
C4A C6A 1.507(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7 C8 1.516(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.403(3) . ?
C9 C10 1.409(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.510(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.395(3) . ?
C12 C17 1.407(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.510(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C19 1.511(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C20 1.502(3) . ?
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 C22 1.395(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.403(3) . ?
C22 C27 1.506(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 C28 1.511(3) . ?
C25 C26 1.400(3) . ?
C25 H25 0.9500 . ?
C26 C29 1.499(3) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 O1 82.51(6) . 3_666 ?
O1 Mg1 N2 120.31(6) . . ?
O1 Mg1 N2 119.55(6) 3_666 . ?
O1 Mg1 N1 124.08(7) . . ?
O1 Mg1 N1 120.00(6) 3_666 . ?
N2 Mg1 N1 93.48(7) . . ?
B1 O1 Mg1 131.60(13) . . ?
B1 O1 Mg1 130.83(13) . 3_666 ?
Mg1 O1 Mg1 97.48(6) . 3_666 ?
C8 N1 C12 117.44(15) . . ?
C8 N1 Mg1 120.05(13) . . ?
C12 N1 Mg1 122.40(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 B1 O2 123.7(2) . . ?
O1 B1 O3 124.77(19) . . ?
O2 B1 O3 111.52(19) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
B1 O2 C4A 107.6(2) . . ?
B1 O2 C4 101.9(2) . . ?
C10 N2 C21 118.19(15) . . ?
C10 N2 Mg1 120.75(13) . . ?
C21 N2 Mg1 121.06(11) . . ?
O3 C2 C3 109.6(8) . . ?
O3 C2 C1 104.5(8) . . ?
C3 C2 C1 113.9(8) . . ?
O3 C2 C4 96.7(6) . . ?
C3 C2 C4 114.9(9) . . ?
C1 C2 C4 115.0(8) . . ?
O3 C2A C1A 113.2(7) . . ?
O3 C2A C3A 106.5(8) . . ?
C1A C2A C3A 113.1(9) . . ?
O3 C2A C4A 100.8(7) . . ?
C1A C2A C4A 112.7(8) . . ?
C3A C2A C4A 109.7(9) . . ?
B1 O3 C2 109.2(4) . . ?
B1 O3 C2A 103.2(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5 C4 C6 112.6(10) . . ?
C5 C4 C2 113.4(11) . . ?
C6 C4 C2 113.7(6) . . ?
C5 C4 O2 100.1(9) . . ?
C6 C4 O2 115.9(5) . . ?
C2 C4 O2 99.9(6) . . ?
O2 C4A C5A 107.6(5) . . ?
O2 C4A C6A 113.8(4) . . ?
C5A C4A C6A 110.1(5) . . ?
O2 C4A C2A 94.5(5) . . ?
C5A C4A C2A 113.9(7) . . ?
C6A C4A C2A 115.9(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 124.40(17) . . ?
N1 C8 C7 119.38(18) . . ?
C9 C8 C7 116.20(17) . . ?
C8 C9 C10 129.16(18) . . ?
C8 C9 H9 115.4 . . ?
C10 C9 H9 115.4 . . ?
N2 C10 C9 123.58(18) . . ?
N2 C10 C11 119.79(17) . . ?
C9 C10 C11 116.62(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.25(19) . . ?
C13 C12 N1 119.59(17) . . ?
C17 C12 N1 120.15(18) . . ?
C12 C13 C14 119.01(18) . . ?
C12 C13 C18 120.96(18) . . ?
C14 C13 C18 120.01(19) . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 117.85(19) . . ?
C16 C15 C19 121.2(2) . . ?
C14 C15 C19 121.0(2) . . ?
C15 C16 C17 122.42(19) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 118.5(2) . . ?
C16 C17 C20 120.43(18) . . ?
C12 C17 C20 121.10(19) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C22 C21 C26 120.44(17) . . ?
C22 C21 N2 121.20(17) . . ?
C26 C21 N2 118.30(17) . . ?
C21 C22 C23 118.37(18) . . ?
C21 C22 C27 121.05(18) . . ?
C23 C22 C27 120.57(18) . . ?
C24 C23 C22 122.37(19) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.99(18) . . ?
C25 C24 C28 121.6(2) . . ?
C23 C24 C28 120.5(2) . . ?
C24 C25 C26 122.4(2) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 118.45(18) . . ?
C25 C26 C29 121.04(18) . . ?
C21 C26 C29 120.51(18) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Cj1346
_database_code_depnum_ccdc_archive 'CCDC 1902609'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H74 B2 Mg2 N4 O6'
_chemical_formula_weight         945.41

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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   18.7772(2)
_cell_length_b                   13.77780(10)
_cell_length_c                   20.9610(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5422.79(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19662
_cell_measurement_theta_min      3.1780
_cell_measurement_theta_max      77.1950

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28499
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         6.329
_diffrn_reflns_theta_max         68.498
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4988
_reflns_number_gt                4727
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0638P)²+3.3157P] 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         4988
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.53370(3) 0.57259(4) 0.45725(2) 0.02484(16) Uani 1 1 d . . . . .
O1 O 0.55454(7) 0.50691(9) 0.53809(6) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.52492(8) 0.71896(10) 0.45663(6) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.69731(11) 0.55453(14) 0.64499(9) 0.0365(4) Uani 1 1 d . . . . .
B1 B 0.60357(11) 0.50751(15) 0.58306(10) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.59636(7) 0.45489(9) 0.63956(6) 0.0338(3) Uani 1 1 d . . . . .
N2 N 0.59602(8) 0.56717(10) 0.37816(7) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.77771(12) 0.55560(19) 0.63928(13) 0.0538(6) Uani 1 1 d . . . . .
H2A H 0.793245 0.500601 0.613100 0.081 Uiso 1 1 calc R U . . .
H2B H 0.798971 0.550519 0.681847 0.081 Uiso 1 1 calc R U . . .
H2C H 0.792950 0.616383 0.619192 0.081 Uiso 1 1 calc R U . . .
O3 O 0.66703(7) 0.55794(10) 0.58095(6) 0.0360(3) Uani 1 1 d . . . . .
C3 C 0.67171(13) 0.64526(15) 0.67935(10) 0.0449(5) Uani 1 1 d . . . . .
H3A H 0.685421 0.702824 0.654786 0.067 Uiso 1 1 calc R U . . .
H3B H 0.693444 0.648283 0.721810 0.067 Uiso 1 1 calc R U . . .
H3C H 0.619754 0.643152 0.683599 0.067 Uiso 1 1 calc R U . . .
C4 C 0.66389(11) 0.46000(14) 0.67260(9) 0.0363(4) Uani 1 1 d . . . . .
C5 C 0.65044(14) 0.46120(17) 0.74372(10) 0.0488(5) Uani 1 1 d . . . . .
H5A H 0.619397 0.516010 0.754416 0.073 Uiso 1 1 calc R U . . .
H5B H 0.695829 0.467943 0.766367 0.073 Uiso 1 1 calc R U . . .
H5C H 0.627374 0.400409 0.756467 0.073 Uiso 1 1 calc R U . . .
C6 C 0.70500(12) 0.36853(15) 0.65434(11) 0.0461(5) Uani 1 1 d . . . . .
H6A H 0.676497 0.311142 0.664874 0.069 Uiso 1 1 calc R U . . .
H6B H 0.750002 0.366446 0.677979 0.069 Uiso 1 1 calc R U . . .
H6C H 0.714897 0.369276 0.608433 0.069 Uiso 1 1 calc R U . . .
C7 C 0.64226(10) 0.48675(14) 0.36432(8) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.61807(12) 0.40717(15) 0.32950(10) 0.0419(5) Uani 1 1 d . . . . .
C9 C 0.54275(13) 0.40029(18) 0.30663(13) 0.0551(6) Uani 1 1 d . . . . .
H9A H 0.513522 0.368712 0.339329 0.083 Uiso 1 1 calc R U . . .
H9B H 0.541132 0.362053 0.267231 0.083 Uiso 1 1 calc R U . . .
H9C H 0.524268 0.465606 0.298341 0.083 Uiso 1 1 calc R U . . .
C10 C 0.66654(16) 0.33158(17) 0.31682(12) 0.0593(7) Uani 1 1 d . . . . .
H10 H 0.651642 0.277429 0.292137 0.071 Uiso 1 1 calc R U . . .
C11 C 0.73524(15) 0.3351(2) 0.33971(13) 0.0648(8) Uani 1 1 d . . . . .
H11 H 0.767278 0.283535 0.330752 0.078 Uiso 1 1 calc R U . . .
C12 C 0.75742(13) 0.4121(2) 0.37509(12) 0.0583(7) Uani 1 1 d . . . . .
H12 H 0.804730 0.413067 0.391135 0.070 Uiso 1 1 calc R U . . .
C13 C 0.71222(10) 0.48960(17) 0.38826(9) 0.0418(5) Uani 1 1 d . . . . .
C14 C 0.73795(11) 0.5740(2) 0.42660(11) 0.0538(6) Uani 1 1 d . . . . .
H14A H 0.788244 0.564601 0.437448 0.081 Uiso 1 1 calc R U . . .
H14B H 0.709859 0.579107 0.465862 0.081 Uiso 1 1 calc R U . . .
H14C H 0.732623 0.633721 0.401640 0.081 Uiso 1 1 calc R U . . .
C15 C 0.59257(9) 0.63892(13) 0.33564(8) 0.0284(4) Uani 1 1 d . . . . .
C16 C 0.63011(11) 0.62714(15) 0.27232(8) 0.0370(4) Uani 1 1 d . . . . .
H16A H 0.681581 0.622512 0.279430 0.055 Uiso 1 1 calc R U . . .
H16B H 0.619860 0.683345 0.245178 0.055 Uiso 1 1 calc R U . . .
H16C H 0.613221 0.567920 0.251299 0.055 Uiso 1 1 calc R U . . .
C17 C 0.55797(10) 0.72771(13) 0.34544(8) 0.0331(4) Uani 1 1 d . . . . .
H17 H 0.551388 0.766220 0.308306 0.040 Uiso 1 1 calc R U . . .
C18 C 0.53156(10) 0.76804(13) 0.40231(8) 0.0312(4) Uani 1 1 d . . . . .
C19 C 0.51236(13) 0.87481(14) 0.40065(10) 0.0443(5) Uani 1 1 d . . . . .
H19A H 0.464558 0.883897 0.418434 0.066 Uiso 1 1 calc R U . . .
H19B H 0.513236 0.897931 0.356447 0.066 Uiso 1 1 calc R U . . .
H19C H 0.546881 0.911665 0.426011 0.066 Uiso 1 1 calc R U . . .
C20 C 0.51230(10) 0.77205(12) 0.51431(8) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.44344(10) 0.78047(13) 0.53937(9) 0.0333(4) Uani 1 1 d . . . . .
C22 C 0.38012(11) 0.73730(17) 0.50547(11) 0.0452(5) Uani 1 1 d . . . . .
H22A H 0.380330 0.666667 0.510957 0.068 Uiso 1 1 calc R U . . .
H22B H 0.382683 0.753005 0.459928 0.068 Uiso 1 1 calc R U . . .
H22C H 0.336180 0.764174 0.523487 0.068 Uiso 1 1 calc R U . . .
C23 C 0.43464(11) 0.82986(14) 0.59697(9) 0.0384(4) Uani 1 1 d . . . . .
H23 H 0.388204 0.836880 0.614357 0.046 Uiso 1 1 calc R U . . .
C24 C 0.49196(12) 0.86863(14) 0.62912(9) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.484919 0.901841 0.668334 0.047 Uiso 1 1 calc R U . . .
C25 C 0.55962(12) 0.85913(14) 0.60423(9) 0.0385(4) Uani 1 1 d . . . . .
H25 H 0.598957 0.885929 0.626639 0.046 Uiso 1 1 calc R U . . .
C26 C 0.57118(10) 0.81081(13) 0.54671(8) 0.0327(4) Uani 1 1 d . . . . .
C27 C 0.64550(11) 0.79936(16) 0.52078(10) 0.0418(5) Uani 1 1 d . . . . .
H27A H 0.678350 0.840000 0.545401 0.063 Uiso 1 1 calc R U . . .
H27B H 0.646425 0.819376 0.475921 0.063 Uiso 1 1 calc R U . . .
H27C H 0.660081 0.731257 0.524135 0.063 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 1.9605(13) . ?
Mg1 O1 1.9886(14) 5_666 ?
Mg1 N1 2.0234(15) . ?
Mg1 N2 2.0307(15) . ?
O1 B1 1.318(2) . ?
N1 C18 1.330(2) . ?
N1 C20 1.433(2) . ?
C1 O3 1.459(2) . ?
C1 C2 1.515(3) . ?
C1 C3 1.521(3) . ?
C1 C4 1.557(3) . ?
B1 O3 1.380(2) . ?
B1 O2 1.395(2) . ?
O2 C4 1.447(2) . ?
N2 C15 1.333(2) . ?
N2 C7 1.437(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.512(3) . ?
C4 C6 1.527(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(3) . ?
C7 C13 1.407(3) . ?
C8 C10 1.408(3) . ?
C8 C9 1.496(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.360(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.494(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.400(3) . ?
C15 C16 1.512(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.406(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.515(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(3) . ?
C20 C26 1.403(3) . ?
C21 C23 1.396(3) . ?
C21 C22 1.507(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 O1 82.51(6) . 5_666 ?
O1 Mg1 N1 118.81(6) . . ?
O1 Mg1 N1 118.77(6) 5_666 . ?
O1 Mg1 N2 125.01(6) . . ?
O1 Mg1 N2 120.00(6) 5_666 . ?
N1 Mg1 N2 94.49(6) . . ?
B1 O1 Mg1 139.01(12) . . ?
B1 O1 Mg1 123.41(12) . 5_666 ?
Mg1 O1 Mg1 97.49(6) . 5_666 ?
C18 N1 C20 118.58(14) . . ?
C18 N1 Mg1 120.31(12) . . ?
C20 N1 Mg1 121.11(10) . . ?
O3 C1 C2 108.39(17) . . ?
O3 C1 C3 106.62(15) . . ?
C2 C1 C3 110.15(18) . . ?
O3 C1 C4 102.23(14) . . ?
C2 C1 C4 116.06(18) . . ?
C3 C1 C4 112.59(17) . . ?
O1 B1 O3 125.70(17) . . ?
O1 B1 O2 122.42(17) . . ?
O3 B1 O2 111.88(16) . . ?
B1 O2 C4 107.21(14) . . ?
C15 N2 C7 117.80(14) . . ?
C15 N2 Mg1 119.39(12) . . ?
C7 N2 Mg1 122.77(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B1 O3 C1 106.91(14) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C5 109.03(17) . . ?
O2 C4 C6 106.45(15) . . ?
C5 C4 C6 109.92(17) . . ?
O2 C4 C1 102.48(14) . . ?
C5 C4 C1 115.12(17) . . ?
C6 C4 C1 113.17(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C13 120.87(18) . . ?
C8 C7 N2 121.03(17) . . ?
C13 C7 N2 118.08(18) . . ?
C7 C8 C10 118.1(2) . . ?
C7 C8 C9 121.72(18) . . ?
C10 C8 C9 120.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C8 C10 H10 119.6 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C7 118.5(2) . . ?
C12 C13 C14 120.4(2) . . ?
C7 C13 C14 121.03(19) . . ?
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 . . ?
N2 C15 C17 124.94(16) . . ?
N2 C15 C16 119.01(16) . . ?
C17 C15 C16 116.03(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 129.30(16) . . ?
C15 C17 H17 115.4 . . ?
C18 C17 H17 115.4 . . ?
N1 C18 C17 123.93(16) . . ?
N1 C18 C19 119.40(16) . . ?
C17 C18 C19 116.64(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C26 120.96(16) . . ?
C21 C20 N1 120.76(16) . . ?
C26 C20 N1 118.19(16) . . ?
C23 C21 C20 118.30(17) . . ?
C23 C21 C22 120.45(18) . . ?
C20 C21 C22 121.25(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.31(18) . . ?
C24 C23 H23 119.3 . . ?
C21 C23 H23 119.3 . . ?
C23 C24 C25 119.85(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.05(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C20 118.53(18) . . ?
C25 C26 C27 120.43(17) . . ?
C20 C26 C27 121.04(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_cj1337
_database_code_depnum_ccdc_archive 'CCDC 1902610'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H76 B2 Mg2 N4 O4'
_chemical_formula_weight         915.42

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                   11.4535(7)
_cell_length_b                   15.0953(8)
_cell_length_c                   16.8124(10)
_cell_angle_alpha                78.411(5)
_cell_angle_beta                 74.116(5)
_cell_angle_gamma                73.622(5)
_cell_volume                     2658.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6166
_cell_measurement_theta_min      3.8870
_cell_measurement_theta_max      72.2990

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37622
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         6.376
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_full        67.495
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9552
_reflns_number_gt                7216
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0824P)²+6.6887P] 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         9552
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.2763
_refine_ls_wR_factor_gt          0.2626
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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 0.63487(15) 0.66045(10) 0.67664(9) 0.0336(4) Uani 1 1 d . . . . .
O1 O 0.4837(3) 0.7275(2) 0.7589(2) 0.0376(8) Uani 1 1 d . . . . .
N1 N 0.5942(4) 0.6714(3) 0.5640(2) 0.0339(9) Uani 1 1 d . . . . .
C1 C 0.3451(5) 0.7437(3) 0.7844(3) 0.0409(12) Uani 1 1 d . . . . .
B1 B 0.5191(6) 0.7967(4) 0.7845(3) 0.0402(14) Uani 1 1 d . . . . .
Mg2 Mg 0.82608(16) 0.84901(11) 0.81005(9) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.4197(4) 0.8510(2) 0.8312(2) 0.0460(9) Uani 1 1 d . . . . .
N2 N 0.6487(4) 0.5212(3) 0.7043(2) 0.0352(9) Uani 1 1 d . . . . .
C2 C 0.2935(5) 0.7942(4) 0.7097(3) 0.0460(13) Uani 1 1 d . . . . .
H2A H 0.310341 0.856325 0.695205 0.069 Uiso 1 1 calc R U . . .
H2B H 0.203078 0.800138 0.723088 0.069 Uiso 1 1 calc R U . . .
H2C H 0.333695 0.758924 0.662389 0.069 Uiso 1 1 calc R U . . .
B2 B 0.6761(6) 0.7945(4) 0.7613(3) 0.0364(13) Uani 1 1 d . . . . .
O3 O 0.7455(3) 0.7244(2) 0.70051(18) 0.0347(8) Uani 1 1 d . . . . .
N3 N 0.7990(4) 0.8450(3) 0.9367(2) 0.0379(10) Uani 1 1 d . . . . .
C3 C 0.3118(5) 0.6507(4) 0.8135(4) 0.0465(13) Uani 1 1 d . . . . .
H3A H 0.341282 0.613685 0.767103 0.070 Uiso 1 1 calc R U . . .
H3B H 0.220881 0.660623 0.833064 0.070 Uiso 1 1 calc R U . . .
H3C H 0.351762 0.617523 0.859277 0.070 Uiso 1 1 calc R U . . .
O4 O 0.9584(3) 0.7692(2) 0.7474(2) 0.0418(8) Uani 1 1 d . . . . .
N4 N 0.8144(4) 0.9885(3) 0.7920(2) 0.0405(10) Uani 1 1 d . . . . .
C4 C 0.3163(5) 0.8063(4) 0.8548(3) 0.0461(13) Uani 1 1 d . . . . .
C5 C 0.1924(6) 0.8795(5) 0.8590(4) 0.0611(17) Uani 1 1 d . . . . .
H5A H 0.177757 0.915367 0.904875 0.092 Uiso 1 1 calc R U . . .
H5B H 0.124181 0.848674 0.868627 0.092 Uiso 1 1 calc R U . . .
H5C H 0.195904 0.921601 0.806251 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3206(6) 0.7503(5) 0.9408(4) 0.0570(16) Uani 1 1 d . . . . .
H6A H 0.399470 0.702497 0.937172 0.086 Uiso 1 1 calc R U . . .
H6B H 0.250316 0.720375 0.960203 0.086 Uiso 1 1 calc R U . . .
H6C H 0.314767 0.792077 0.980159 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8752(5) 0.7160(4) 0.6516(3) 0.0395(12) Uani 1 1 d . . . . .
C8 C 0.8960(5) 0.6387(4) 0.5990(3) 0.0432(12) Uani 1 1 d . . . . .
H8A H 0.884877 0.581086 0.635939 0.065 Uiso 1 1 calc R U . . .
H8B H 0.980980 0.628436 0.563684 0.065 Uiso 1 1 calc R U . . .
H8C H 0.835351 0.657130 0.563783 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8815(5) 0.8074(4) 0.5927(3) 0.0448(13) Uani 1 1 d . . . . .
H9A H 0.817349 0.822123 0.560483 0.067 Uiso 1 1 calc R U . . .
H9B H 0.964311 0.800586 0.554514 0.067 Uiso 1 1 calc R U . . .
H9C H 0.866918 0.857958 0.625518 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9698(5) 0.6926(3) 0.7085(3) 0.0408(12) Uani 1 1 d . . . . .
C11 C 0.9479(6) 0.6085(4) 0.7741(3) 0.0492(14) Uani 1 1 d . . . . .
H11A H 1.011480 0.591079 0.806963 0.074 Uiso 1 1 calc R U . . .
H11B H 0.953450 0.555951 0.746054 0.074 Uiso 1 1 calc R U . . .
H11C H 0.864629 0.624839 0.811028 0.074 Uiso 1 1 calc R U . . .
C12 C 1.1040(6) 0.6677(4) 0.6553(4) 0.0560(15) Uani 1 1 d . . . . .
H12A H 1.118237 0.719818 0.611499 0.084 Uiso 1 1 calc R U . . .
H12B H 1.115854 0.612057 0.629561 0.084 Uiso 1 1 calc R U . . .
H12C H 1.163376 0.655416 0.690755 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6365(5) 0.7272(3) 0.4869(3) 0.0380(11) Uani 1 1 d . . . . .
C14 C 0.6199(5) 0.8238(4) 0.4842(3) 0.0418(12) Uani 1 1 d . . . . .
C15 C 0.5511(6) 0.8731(4) 0.5586(3) 0.0515(14) Uani 1 1 d . . . . .
H15A H 0.565615 0.935780 0.548425 0.077 Uiso 1 1 calc R U . . .
H15B H 0.581216 0.838054 0.607764 0.077 Uiso 1 1 calc R U . . .
H15C H 0.461332 0.877714 0.568250 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6662(6) 0.8751(4) 0.4086(3) 0.0506(14) Uani 1 1 d . . . . .
H16 H 0.657082 0.939996 0.406336 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7243(6) 0.8340(4) 0.3379(3) 0.0539(15) Uani 1 1 d . . . . .
H17 H 0.750715 0.870782 0.286578 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7444(6) 0.7387(4) 0.3414(3) 0.0515(14) Uani 1 1 d . . . . .
H18 H 0.785624 0.710123 0.292376 0.062 Uiso 1 1 calc R U . . .
C19 C 0.7046(5) 0.6840(4) 0.4163(3) 0.0407(12) Uani 1 1 d . . . . .
C20 C 0.7431(6) 0.5792(4) 0.4189(3) 0.0478(13) Uani 1 1 d . . . . .
H20A H 0.779316 0.563485 0.362012 0.072 Uiso 1 1 calc R U . . .
H20B H 0.669663 0.553423 0.443548 0.072 Uiso 1 1 calc R U . . .
H20C H 0.805340 0.552875 0.452666 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5117(5) 0.6235(3) 0.5671(3) 0.0361(11) Uani 1 1 d . . . . .
C22 C 0.4321(5) 0.6494(4) 0.5037(3) 0.0419(12) Uani 1 1 d . . . . .
H22A H 0.443826 0.708323 0.469482 0.063 Uiso 1 1 calc R U . . .
H22B H 0.343932 0.656310 0.532713 0.063 Uiso 1 1 calc R U . . .
H22C H 0.457014 0.600256 0.467888 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4906(5) 0.5476(3) 0.6281(3) 0.0361(11) Uani 1 1 d . . . . .
H23 H 0.415090 0.530401 0.632913 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5646(5) 0.4929(3) 0.6835(3) 0.0378(11) Uani 1 1 d . . . . .
C25 C 0.5426(6) 0.3961(4) 0.7184(3) 0.0432(13) Uani 1 1 d . . . . .
H25A H 0.590589 0.352700 0.678229 0.065 Uiso 1 1 calc R U . . .
H25B H 0.453355 0.398684 0.728559 0.065 Uiso 1 1 calc R U . . .
H25C H 0.569711 0.374845 0.770986 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7398(5) 0.4559(3) 0.7459(3) 0.0367(11) Uani 1 1 d . . . . .
C27 C 0.8378(5) 0.3936(4) 0.7012(3) 0.0439(13) Uani 1 1 d . . . . .
C28 C 0.8486(6) 0.3873(4) 0.6105(3) 0.0559(15) Uani 1 1 d . . . . .
H28A H 0.936558 0.364041 0.583350 0.084 Uiso 1 1 calc R U . . .
H28B H 0.816126 0.449233 0.582200 0.084 Uiso 1 1 calc R U . . .
H28C H 0.799999 0.344600 0.607359 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9310(5) 0.3375(4) 0.7403(4) 0.0517(14) Uani 1 1 d . . . . .
H29 H 0.998606 0.294668 0.710622 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9256(6) 0.3439(4) 0.8220(4) 0.0570(16) Uani 1 1 d . . . . .
H30 H 0.990030 0.306070 0.848071 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8279(6) 0.4046(4) 0.8655(4) 0.0501(14) Uani 1 1 d . . . . .
H31 H 0.824643 0.407342 0.922055 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7335(5) 0.4619(4) 0.8291(3) 0.0414(12) Uani 1 1 d . . . . .
C33 C 0.6298(6) 0.5285(4) 0.8783(3) 0.0535(15) Uani 1 1 d . . . . .
H33A H 0.633849 0.514544 0.937073 0.080 Uiso 1 1 calc R U . . .
H33B H 0.549303 0.522427 0.873128 0.080 Uiso 1 1 calc R U . . .
H33C H 0.638127 0.592350 0.856842 0.080 Uiso 1 1 calc R U . . .
C34 C 0.7588(5) 0.7662(3) 0.9886(3) 0.0407(12) Uani 1 1 d . . . . .
C35 C 0.6317(6) 0.7714(4) 1.0195(3) 0.0466(13) Uani 1 1 d . . . . .
C36 C 0.5374(6) 0.8622(4) 1.0035(4) 0.0563(15) Uani 1 1 d . . . . .
H36A H 0.453027 0.855182 1.032230 0.084 Uiso 1 1 calc R U . . .
H36B H 0.542663 0.878553 0.943428 0.084 Uiso 1 1 calc R U . . .
H36C H 0.555512 0.911713 1.024610 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5954(7) 0.6924(5) 1.0647(4) 0.0624(18) Uani 1 1 d . . . . .
H37 H 0.509089 0.694463 1.086576 0.075 Uiso 1 1 calc R U . . .
C38 C 0.6839(8) 0.6104(4) 1.0785(4) 0.0661(19) Uani 1 1 d . . . . .
H38 H 0.657530 0.556616 1.109292 0.079 Uiso 1 1 calc R U . . .
C39 C 0.8099(7) 0.6059(4) 1.0480(4) 0.0612(18) Uani 1 1 d . . . . .
H39 H 0.869145 0.549362 1.059237 0.073 Uiso 1 1 calc R U . . .
C40 C 0.8517(6) 0.6829(4) 1.0010(3) 0.0471(13) Uani 1 1 d . . . . .
C41 C 0.9859(6) 0.6796(4) 0.9669(4) 0.0553(15) Uani 1 1 d . . . . .
H41A H 1.035258 0.615981 0.978886 0.083 Uiso 1 1 calc R U . . .
H41B H 1.010209 0.722166 0.992812 0.083 Uiso 1 1 calc R U . . .
H41C H 1.001276 0.698383 0.906410 0.083 Uiso 1 1 calc R U . . .
C42 C 0.8132(6) 0.9096(4) 0.9729(3) 0.0486(14) Uani 1 1 d . . . . .
C43 C 0.8077(8) 0.8944(4) 1.0653(4) 0.0647(19) Uani 1 1 d . . . . .
H43A H 0.724649 0.925750 1.095072 0.097 Uiso 1 1 calc R U . . .
H43B H 0.871222 0.920062 1.075356 0.097 Uiso 1 1 calc R U . . .
H43C H 0.823723 0.827481 1.085426 0.097 Uiso 1 1 calc R U . . .
C44 C 0.8354(7) 0.9965(4) 0.9288(3) 0.0550(16) Uani 1 1 d . . . . .
H44 H 0.858848 1.033295 0.958652 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8268(6) 1.0343(4) 0.8471(3) 0.0498(14) Uani 1 1 d . . . . .
C46 C 0.8300(8) 1.1363(4) 0.8228(4) 0.0662(19) Uani 1 1 d . . . . .
H46A H 0.899188 1.142599 0.774326 0.099 Uiso 1 1 calc R U . . .
H46B H 0.841884 1.159631 0.869673 0.099 Uiso 1 1 calc R U . . .
H46C H 0.750820 1.172409 0.808869 0.099 Uiso 1 1 calc R U . . .
C47 C 0.7946(5) 1.0373(3) 0.7120(3) 0.0399(12) Uani 1 1 d . . . . .
C48 C 0.6739(6) 1.0757(4) 0.7013(3) 0.0462(13) Uani 1 1 d . . . . .
C49 C 0.5610(6) 1.0753(5) 0.7741(3) 0.0572(16) Uani 1 1 d . . . . .
H49A H 0.557551 1.010783 0.797099 0.086 Uiso 1 1 calc R U . . .
H49B H 0.484650 1.107714 0.754836 0.086 Uiso 1 1 calc R U . . .
H49C H 0.568016 1.106979 0.817485 0.086 Uiso 1 1 calc R U . . .
C50 C 0.6563(7) 1.1152(4) 0.6217(4) 0.0600(17) Uani 1 1 d . . . . .
H50 H 0.573874 1.142031 0.613904 0.072 Uiso 1 1 calc R U . . .
C51 C 0.7570(7) 1.1158(4) 0.5540(4) 0.0641(18) Uani 1 1 d . . . . .
H51 H 0.743834 1.141313 0.499761 0.077 Uiso 1 1 calc R U . . .
C52 C 0.8761(6) 1.0793(4) 0.5656(3) 0.0533(15) Uani 1 1 d . . . . .
H52 H 0.945138 1.081614 0.519240 0.064 Uiso 1 1 calc R U . . .
C53 C 0.8980(6) 1.0389(4) 0.6439(3) 0.0454(13) Uani 1 1 d . . . . .
C54 C 1.0284(6) 0.9948(4) 0.6560(4) 0.0570(15) Uani 1 1 d . . . . .
H54A H 1.038181 0.927517 0.672390 0.086 Uiso 1 1 calc R U . . .
H54B H 1.042696 1.021831 0.699837 0.086 Uiso 1 1 calc R U . . .
H54C H 1.089194 1.006332 0.603704 0.086 Uiso 1 1 calc R U . . .
H3 H 0.707(4) 0.771(3) 0.827(3) 0.032(12) Uiso 1 1 d . . . . .
H4 H 0.699(4) 0.863(3) 0.737(3) 0.031(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 1.955(4) . ?
Mg1 N2 2.030(4) . ?
Mg1 N1 2.036(4) . ?
Mg1 O1 2.049(4) . ?
Mg1 C21 2.823(5) . ?
Mg1 C24 2.836(5) . ?
Mg1 C8 2.870(6) . ?
Mg1 B2 2.899(6) . ?
O1 B1 1.399(7) . ?
O1 C1 1.487(6) . ?
N1 C21 1.326(6) . ?
N1 C13 1.439(6) . ?
C1 C2 1.509(8) . ?
C1 C3 1.509(7) . ?
C1 C4 1.569(7) . ?
B1 O2 1.351(7) . ?
B1 B2 1.725(9) . ?
Mg2 O4 1.860(4) . ?
Mg2 N4 2.037(4) . ?
Mg2 N3 2.057(4) . ?
Mg2 B2 2.478(6) . ?
Mg2 H3 1.97(5) . ?
Mg2 H4 2.09(5) . ?
O2 C4 1.450(6) . ?
N2 C24 1.308(6) . ?
N2 C26 1.445(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 O3 1.521(6) . ?
B2 H3 1.20(5) . ?
B2 H4 1.10(5) . ?
O3 C7 1.471(6) . ?
N3 C42 1.316(7) . ?
N3 C34 1.436(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C10 1.399(6) . ?
N4 C45 1.320(7) . ?
N4 C47 1.442(6) . ?
C4 C6 1.526(8) . ?
C4 C5 1.527(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.531(7) . ?
C7 C9 1.536(7) . ?
C7 C10 1.558(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(7) . ?
C10 C12 1.536(8) . ?
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 C19 1.401(7) . ?
C13 C14 1.410(7) . ?
C14 C16 1.401(7) . ?
C14 C15 1.498(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.405(7) . ?
C21 C22 1.511(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.411(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.524(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.391(7) . ?
C26 C32 1.401(7) . ?
C27 C29 1.393(8) . ?
C27 C28 1.515(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.493(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.390(8) . ?
C34 C40 1.421(8) . ?
C35 C37 1.384(8) . ?
C35 C36 1.514(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.385(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.476(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.425(8) . ?
C42 C43 1.511(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.396(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.520(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.386(8) . ?
C47 C53 1.406(7) . ?
C48 C50 1.396(8) . ?
C48 C49 1.518(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.382(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.505(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O3 Mg1 N2 124.54(18) . . ?
O3 Mg1 N1 125.66(15) . . ?
N2 Mg1 N1 94.80(16) . . ?
O3 Mg1 O1 91.91(14) . . ?
N2 Mg1 O1 108.74(15) . . ?
N1 Mg1 O1 110.72(17) . . ?
O3 Mg1 C21 151.34(15) . . ?
N2 Mg1 C21 76.18(16) . . ?
N1 Mg1 C21 25.74(14) . . ?
O1 Mg1 C21 99.84(15) . . ?
O3 Mg1 C24 149.34(17) . . ?
N2 Mg1 C24 24.81(17) . . ?
N1 Mg1 C24 75.93(15) . . ?
O1 Mg1 C24 100.30(14) . . ?
C21 Mg1 C24 53.59(15) . . ?
O3 Mg1 C8 54.70(14) . . ?
N2 Mg1 C8 93.80(17) . . ?
N1 Mg1 C8 90.94(16) . . ?
O1 Mg1 C8 146.58(15) . . ?
C21 Mg1 C8 109.52(15) . . ?
C24 Mg1 C8 109.75(15) . . ?
O3 Mg1 B2 28.98(15) . . ?
N2 Mg1 B2 132.75(17) . . ?
N1 Mg1 B2 132.32(16) . . ?
O1 Mg1 B2 62.97(15) . . ?
C21 Mg1 B2 148.65(17) . . ?
C24 Mg1 B2 149.80(15) . . ?
C8 Mg1 B2 83.62(16) . . ?
B1 O1 C1 108.8(4) . . ?
B1 O1 Mg1 107.9(3) . . ?
C1 O1 Mg1 141.0(3) . . ?
C21 N1 C13 118.8(4) . . ?
C21 N1 Mg1 112.5(3) . . ?
C13 N1 Mg1 128.6(3) . . ?
O1 C1 C2 107.7(4) . . ?
O1 C1 C3 108.7(4) . . ?
C2 C1 C3 111.3(5) . . ?
O1 C1 C4 100.0(4) . . ?
C2 C1 C4 113.2(4) . . ?
C3 C1 C4 115.0(4) . . ?
O2 B1 O1 111.1(5) . . ?
O2 B1 B2 130.5(5) . . ?
O1 B1 B2 118.1(4) . . ?
O4 Mg2 N4 120.68(17) . . ?
O4 Mg2 N3 123.07(19) . . ?
N4 Mg2 N3 90.85(17) . . ?
O4 Mg2 B2 89.89(18) . . ?
N4 Mg2 B2 118.0(2) . . ?
N3 Mg2 B2 117.25(18) . . ?
O4 Mg2 H3 94.6(14) . . ?
N4 Mg2 H3 135.2(14) . . ?
N3 Mg2 H3 91.5(14) . . ?
B2 Mg2 H3 28.5(14) . . ?
O4 Mg2 H4 96.2(13) . . ?
N4 Mg2 H4 93.2(14) . . ?
N3 Mg2 H4 130.7(13) . . ?
B2 Mg2 H4 26.3(14) . . ?
H3 Mg2 H4 53.5(19) . . ?
B1 O2 C4 108.8(4) . . ?
C24 N2 C26 120.6(4) . . ?
C24 N2 Mg1 114.6(3) . . ?
C26 N2 Mg1 124.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 B2 B1 108.2(4) . . ?
O3 B2 Mg2 110.5(3) . . ?
B1 B2 Mg2 140.4(3) . . ?
O3 B2 Mg1 38.54(19) . . ?
B1 B2 Mg1 69.7(3) . . ?
Mg2 B2 Mg1 147.8(3) . . ?
O3 B2 H3 112(2) . . ?
B1 B2 H3 106(2) . . ?
Mg2 B2 H3 52(2) . . ?
Mg1 B2 H3 121(2) . . ?
O3 B2 H4 111(2) . . ?
B1 B2 H4 115(3) . . ?
Mg2 B2 H4 57(3) . . ?
Mg1 B2 H4 131(2) . . ?
H3 B2 H4 105(3) . . ?
C7 O3 B2 125.2(4) . . ?
C7 O3 Mg1 121.4(3) . . ?
B2 O3 Mg1 112.5(3) . . ?
C42 N3 C34 118.4(4) . . ?
C42 N3 Mg2 125.0(3) . . ?
C34 N3 Mg2 116.7(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 O4 Mg2 134.9(3) . . ?
C45 N4 C47 119.7(4) . . ?
C45 N4 Mg2 124.4(3) . . ?
C47 N4 Mg2 115.9(3) . . ?
O2 C4 C6 106.6(5) . . ?
O2 C4 C5 110.2(5) . . ?
C6 C4 C5 110.1(5) . . ?
O2 C4 C1 103.6(4) . . ?
C6 C4 C1 113.3(5) . . ?
C5 C4 C1 112.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 103.7(4) . . ?
O3 C7 C9 108.1(4) . . ?
C8 C7 C9 108.4(4) . . ?
O3 C7 C10 112.0(4) . . ?
C8 C7 C10 112.6(4) . . ?
C9 C7 C10 111.6(4) . . ?
C7 C8 Mg1 79.5(3) . . ?
C7 C8 H8A 109.5 . . ?
Mg1 C8 H8A 71.6 . . ?
C7 C8 H8B 109.5 . . ?
Mg1 C8 H8B 169.2 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
Mg1 C8 H8C 60.9 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 110.2(4) . . ?
O4 C10 C12 107.8(4) . . ?
C11 C10 C12 108.5(5) . . ?
O4 C10 C7 110.9(4) . . ?
C11 C10 C7 109.7(4) . . ?
C12 C10 C7 109.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C13 C14 119.7(4) . . ?
C19 C13 N1 119.7(4) . . ?
C14 C13 N1 120.4(4) . . ?
C16 C14 C13 118.5(5) . . ?
C16 C14 C15 119.5(5) . . ?
C13 C14 C15 121.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C13 119.4(5) . . ?
C18 C19 C20 118.2(5) . . ?
C13 C19 C20 122.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C23 123.7(5) . . ?
N1 C21 C22 120.8(4) . . ?
C23 C21 C22 115.4(4) . . ?
N1 C21 Mg1 41.8(2) . . ?
C23 C21 Mg1 84.5(3) . . ?
C22 C21 Mg1 155.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 129.9(5) . . ?
C21 C23 H23 115.1 . . ?
C24 C23 H23 115.1 . . ?
N2 C24 C23 123.4(4) . . ?
N2 C24 C25 120.4(5) . . ?
C23 C24 C25 116.3(4) . . ?
N2 C24 Mg1 40.6(2) . . ?
C23 C24 Mg1 83.9(3) . . ?
C25 C24 Mg1 157.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C32 121.0(5) . . ?
C27 C26 N2 119.8(4) . . ?
C32 C26 N2 119.0(4) . . ?
C26 C27 C29 118.9(5) . . ?
C26 C27 C28 122.1(5) . . ?
C29 C27 C28 119.0(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C27 C29 H29 119.9 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.5(6) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C26 118.2(5) . . ?
C31 C32 C33 119.8(5) . . ?
C26 C32 C33 122.0(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C40 122.5(5) . . ?
C35 C34 N3 119.5(5) . . ?
C40 C34 N3 117.8(5) . . ?
C37 C35 C34 118.3(6) . . ?
C37 C35 C36 121.9(6) . . ?
C34 C35 C36 119.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 120.6(6) . . ?
C35 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 121.1(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C34 116.8(6) . . ?
C39 C40 C41 122.1(6) . . ?
C34 C40 C41 121.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 123.1(5) . . ?
N3 C42 C43 120.8(5) . . ?
C44 C42 C43 116.0(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C42 128.0(5) . . ?
C45 C44 H44 116.0 . . ?
C42 C44 H44 116.0 . . ?
N4 C45 C44 124.8(5) . . ?
N4 C45 C46 119.4(5) . . ?
C44 C45 C46 115.8(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C53 120.7(5) . . ?
C48 C47 N4 119.8(4) . . ?
C53 C47 N4 119.3(5) . . ?
C47 C48 C50 119.0(5) . . ?
C47 C48 C49 121.5(5) . . ?
C50 C48 C49 119.5(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C48 121.0(7) . . ?
C51 C50 H50 119.5 . . ?
C48 C50 H50 119.5 . . ?
C52 C51 C50 119.5(6) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 121.5(5) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C47 118.4(6) . . ?
C52 C53 C54 121.5(5) . . ?
C47 C53 C54 120.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Cj1342
_database_code_depnum_ccdc_archive 'CCDC 1902614'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H92 B2 Mg2 N4 O4'
_chemical_formula_weight         1003.61

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                   11.9366(2)
_cell_length_b                   14.5020(2)
_cell_length_c                   18.0950(3)
_cell_angle_alpha                74.5840(10)
_cell_angle_beta                 84.6270(10)
_cell_angle_gamma                76.9510(10)
_cell_volume                     2939.77(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24467
_cell_measurement_theta_min      3.2080
_cell_measurement_theta_max      77.2460

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42346
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.329
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10680
_reflns_number_gt                9449
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0587P)²+1.1842P] 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         10680
_refine_ls_number_parameters     723
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_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 0.12464(4) 0.81633(3) 0.29269(3) 0.01859(11) Uani 1 1 d . . . . .
O1 O 0.18489(8) 0.72246(7) 0.22706(6) 0.0212(2) Uani 1 1 d . . . . .
N1 N 0.06049(11) 0.97401(8) 0.26201(7) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.10497(12) 0.73362(10) 0.16879(8) 0.0231(3) Uani 1 1 d . . . . .
B1 B 0.32784(15) 0.77252(13) 0.33335(10) 0.0252(3) Uani 1 1 d . . . . .
H1 H 0.2523(15) 0.7331(12) 0.3621(10) 0.025(4) Uiso 1 1 d . . . . .
Mg2 Mg 0.34610(4) 0.65818(3) 0.21924(3) 0.01976(11) Uani 1 1 d . . . . .
O2 O -0.02565(8) 0.80776(7) 0.25511(6) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.05096(10) 0.81752(8) 0.40720(7) 0.0207(2) Uani 1 1 d . . . . .
C2 C 0.13768(15) 0.64666(12) 0.13312(10) 0.0317(3) Uani 1 1 d . . . . .
H2A H 0.212987 0.646626 0.106400 0.048 Uiso 1 1 calc R U . . .
H2B H 0.079754 0.651612 0.096501 0.048 Uiso 1 1 calc R U . . .
H2C H 0.141323 0.585829 0.173525 0.048 Uiso 1 1 calc R U . . .
B2 B -0.13903(15) 0.85839(15) 0.28346(11) 0.0313(4) Uani 1 1 d . . . . .
H2D H -0.181696 0.809893 0.315536 0.038 Uiso 1 1 calc R U . . .
H2E H -0.186712 0.898858 0.239774 0.038 Uiso 1 1 calc R U . . .
H2 H 0.2850(16) 0.8415(13) 0.2840(11) 0.033(5) Uiso 1 1 d . . . . .
O3 O 0.41403(8) 0.70154(7) 0.29845(6) 0.0224(2) Uani 1 1 d . . . . .
N3 N 0.44176(11) 0.67942(9) 0.11668(7) 0.0257(3) Uani 1 1 d . . . . .
C3 C 0.11591(14) 0.82630(12) 0.10698(9) 0.0305(3) Uani 1 1 d . . . . .
H3A H 0.095833 0.882727 0.129358 0.046 Uiso 1 1 calc R U . . .
H3B H 0.063646 0.835573 0.065727 0.046 Uiso 1 1 calc R U . . .
H3C H 0.195271 0.820151 0.086138 0.046 Uiso 1 1 calc R U . . .
O4 O 0.38948(10) 0.80063(9) 0.38539(7) 0.0371(3) Uani 1 1 d . . . . .
N4 N 0.38585(11) 0.50838(8) 0.23540(7) 0.0241(3) Uani 1 1 d . . . . .
C4 C -0.01884(13) 0.74120(11) 0.20690(9) 0.0255(3) Uani 1 1 d . . . . .
C5 C -0.03642(15) 0.64171(12) 0.25653(10) 0.0334(4) Uani 1 1 d . . . . .
H5A H 0.032937 0.607794 0.285383 0.050 Uiso 1 1 calc R U . . .
H5B H -0.051242 0.602287 0.223575 0.050 Uiso 1 1 calc R U . . .
H5C H -0.102189 0.651374 0.292390 0.050 Uiso 1 1 calc R U . . .
C6 C -0.11259(14) 0.78103(14) 0.14760(10) 0.0351(4) Uani 1 1 d . . . . .
H6A H -0.188106 0.778504 0.173526 0.053 Uiso 1 1 calc R U . . .
H6B H -0.099648 0.741185 0.110313 0.053 Uiso 1 1 calc R U . . .
H6C H -0.110084 0.848904 0.120984 0.053 Uiso 1 1 calc R U . . .
C7 C 0.52445(12) 0.68945(11) 0.33311(9) 0.0265(3) Uani 1 1 d D . . . .
C8 C 0.5390(5) 0.5864(4) 0.3938(4) 0.0349(15) Uani 0.293(3) 1 d D . P A 2
H8A H 0.475372 0.588028 0.432199 0.052 Uiso 0.293(3) 1 calc R U P A 2
H8B H 0.612159 0.572136 0.419254 0.052 Uiso 0.293(3) 1 calc R U P A 2
H8C H 0.538342 0.535517 0.367609 0.052 Uiso 0.293(3) 1 calc R U P A 2
C9 C 0.5899(2) 0.58703(18) 0.34738(17) 0.0366(6) Uani 0.707(3) 1 d D . P A 1
H9A H 0.542720 0.543350 0.379478 0.055 Uiso 0.707(3) 1 calc R U P A 1
H9B H 0.660472 0.580484 0.373730 0.055 Uiso 0.707(3) 1 calc R U P A 1
H9C H 0.609914 0.569495 0.298392 0.055 Uiso 0.707(3) 1 calc R U P A 1
C10 C 0.6287(5) 0.6786(5) 0.2771(4) 0.0347(15) Uani 0.293(3) 1 d . . P A 2
H10A H 0.636856 0.617642 0.261514 0.052 Uiso 0.293(3) 1 calc R U P A 2
H10B H 0.698435 0.677211 0.302367 0.052 Uiso 0.293(3) 1 calc R U P A 2
H10C H 0.617324 0.734153 0.231768 0.052 Uiso 0.293(3) 1 calc R U P A 2
C11 C 0.5897(2) 0.7586(2) 0.27470(14) 0.0370(6) Uani 0.707(3) 1 d . . P A 1
H11A H 0.597792 0.741293 0.225386 0.056 Uiso 0.707(3) 1 calc R U P A 1
H11B H 0.666156 0.752352 0.293455 0.056 Uiso 0.707(3) 1 calc R U P A 1
H11C H 0.546779 0.826210 0.268023 0.056 Uiso 0.707(3) 1 calc R U P A 1
C12 C 0.4852(2) 0.7278(2) 0.40640(16) 0.0269(5) Uani 0.707(3) 1 d . . P A 1
C13 C 0.4454(2) 0.65006(17) 0.47137(13) 0.0322(6) Uani 0.707(3) 1 d . . P A 1
H13A H 0.414577 0.678422 0.514440 0.048 Uiso 0.707(3) 1 calc R U P A 1
H13B H 0.510735 0.595722 0.488169 0.048 Uiso 0.707(3) 1 calc R U P A 1
H13C H 0.385373 0.625917 0.453386 0.048 Uiso 0.707(3) 1 calc R U P A 1
C14 C 0.5782(5) 0.7624(3) 0.4349(4) 0.0269(5) Uani 0.707(3) 1 d . . P A 1
H14A H 0.596924 0.819085 0.396406 0.040 Uiso 0.707(3) 1 calc R U P A 1
H14B H 0.646905 0.709712 0.444276 0.040 Uiso 0.707(3) 1 calc R U P A 1
H14C H 0.551458 0.781174 0.482830 0.040 Uiso 0.707(3) 1 calc R U P A 1
C15 C 0.5080(5) 0.7698(5) 0.3727(5) 0.0328(14) Uani 0.293(3) 1 d . . P A 2
C16 C 0.5764(18) 0.7584(16) 0.4446(12) 0.082(5) Uani 0.293(3) 1 d . . P A 2
H16A H 0.562354 0.821201 0.458078 0.123 Uiso 0.293(3) 1 calc R U P A 2
H16B H 0.658736 0.737340 0.433468 0.123 Uiso 0.293(3) 1 calc R U P A 2
H16C H 0.551148 0.709281 0.487537 0.123 Uiso 0.293(3) 1 calc R U P A 2
C17 C 0.5277(5) 0.8649(4) 0.3149(4) 0.0338(14) Uani 0.293(3) 1 d . . P A 2
H17A H 0.482452 0.877224 0.269544 0.051 Uiso 0.293(3) 1 calc R U P A 2
H17B H 0.609583 0.857953 0.299694 0.051 Uiso 0.293(3) 1 calc R U P A 2
H17C H 0.503732 0.919720 0.338903 0.051 Uiso 0.293(3) 1 calc R U P A 2
C18 C 0.11933(16) 1.04215(10) 0.20862(9) 0.0320(4) Uani 1 1 d . . . . .
C19 C 0.21099(17) 1.06840(11) 0.23494(10) 0.0360(4) Uani 1 1 d . . . . .
C20 C 0.23350(17) 1.04240(12) 0.31922(10) 0.0377(4) Uani 1 1 d . . . . .
H20A H 0.160216 1.051928 0.348378 0.057 Uiso 1 1 calc R U . . .
H20B H 0.281294 1.084511 0.328796 0.057 Uiso 1 1 calc R U . . .
H20C H 0.273657 0.973835 0.335373 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2787(2) 1.12272(13) 0.18194(12) 0.0520(5) Uani 1 1 d . . . . .
H21 H 0.342091 1.140367 0.198731 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2542(3) 1.15127(14) 0.10476(13) 0.0644(7) Uani 1 1 d . . . . .
H22 H 0.302791 1.185954 0.068618 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1600(2) 1.12955(13) 0.08041(11) 0.0576(7) Uani 1 1 d . . . . .
H23 H 0.142942 1.151469 0.027567 0.069 Uiso 1 1 calc R U . . .
C24 C 0.08857(19) 1.07607(11) 0.13137(10) 0.0420(5) Uani 1 1 d . . . . .
C25 C -0.0185(2) 1.06098(14) 0.10238(11) 0.0498(5) Uani 1 1 d . . . . .
H25A H -0.047503 1.008454 0.139882 0.075 Uiso 1 1 calc R U . . .
H25B H -0.000394 1.043059 0.053420 0.075 Uiso 1 1 calc R U . . .
H25C H -0.077375 1.121606 0.094988 0.075 Uiso 1 1 calc R U . . .
C26 C -0.04342(15) 1.00146(11) 0.28627(9) 0.0296(3) Uani 1 1 d . . . . .
C27 C -0.1112(2) 1.10523(13) 0.26485(11) 0.0485(5) Uani 1 1 d . . . . .
H27A H -0.063861 1.147019 0.230609 0.073 Uiso 1 1 calc R U . . .
H27B H -0.133441 1.128479 0.311343 0.073 Uiso 1 1 calc R U . . .
H27C H -0.180499 1.107699 0.238671 0.073 Uiso 1 1 calc R U . . .
C28 C -0.10769(13) 0.92973(11) 0.33599(9) 0.0276(3) Uani 1 1 d . . . . .
H28 H -0.182667 0.968182 0.351384 0.033 Uiso 1 1 calc R U . . .
C29 C -0.05501(13) 0.86387(10) 0.40777(8) 0.0226(3) Uani 1 1 d . . . . .
C30 C -0.13558(13) 0.85077(11) 0.47656(9) 0.0277(3) Uani 1 1 d . . . . .
H30A H -0.098798 0.796253 0.517544 0.042 Uiso 1 1 calc R U . . .
H30B H -0.206254 0.836667 0.462764 0.042 Uiso 1 1 calc R U . . .
H30C H -0.154408 0.910832 0.494379 0.042 Uiso 1 1 calc R U . . .
C31 C 0.09660(12) 0.75308(10) 0.47832(8) 0.0215(3) Uani 1 1 d . . . . .
C32 C 0.14951(13) 0.78824(11) 0.52740(8) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.16097(16) 0.89316(12) 0.50826(10) 0.0350(4) Uani 1 1 d . . . . .
H33A H 0.221696 0.903428 0.468444 0.052 Uiso 1 1 calc R U . . .
H33B H 0.180835 0.908540 0.554320 0.052 Uiso 1 1 calc R U . . .
H33C H 0.087866 0.935937 0.489522 0.052 Uiso 1 1 calc R U . . .
C34 C 0.19432(14) 0.72294(12) 0.59485(9) 0.0298(3) Uani 1 1 d . . . . .
H34 H 0.230390 0.745829 0.629064 0.036 Uiso 1 1 calc R U . . .
C35 C 0.18711(15) 0.62574(12) 0.61269(9) 0.0324(4) Uani 1 1 d . . . . .
H35 H 0.217621 0.582334 0.658931 0.039 Uiso 1 1 calc R U . . .
C36 C 0.13541(15) 0.59200(11) 0.56305(9) 0.0315(4) Uani 1 1 d . . . . .
H36 H 0.130855 0.525026 0.575335 0.038 Uiso 1 1 calc R U . . .
C37 C 0.08970(13) 0.65472(11) 0.49508(9) 0.0262(3) Uani 1 1 d . . . . .
C38 C 0.03452(17) 0.61924(12) 0.43994(10) 0.0352(4) Uani 1 1 d . . . . .
H38A H -0.048042 0.648197 0.438848 0.053 Uiso 1 1 calc R U . . .
H38B H 0.045868 0.547798 0.456340 0.053 Uiso 1 1 calc R U . . .
H38C H 0.069639 0.638495 0.388540 0.053 Uiso 1 1 calc R U . . .
C39 C 0.41615(13) 0.75521(11) 0.04711(9) 0.0279(3) Uani 1 1 d . . . . .
C40 C 0.39210(14) 0.73011(12) -0.01862(9) 0.0317(4) Uani 1 1 d . . . . .
C41 C 0.39557(17) 0.62584(13) -0.01920(10) 0.0373(4) Uani 1 1 d . . . . .
H41A H 0.469744 0.584866 -0.000789 0.056 Uiso 1 1 calc R U . . .
H41B H 0.385967 0.622631 -0.071594 0.056 Uiso 1 1 calc R U . . .
H41C H 0.333255 0.602181 0.014406 0.056 Uiso 1 1 calc R U . . .
C42 C 0.36258(17) 0.80423(14) -0.08511(10) 0.0419(4) Uani 1 1 d . . . . .
H42 H 0.347167 0.787709 -0.130000 0.050 Uiso 1 1 calc R U . . .
C43 C 0.35538(19) 0.90127(14) -0.08680(11) 0.0471(5) Uani 1 1 d . . . . .
H43 H 0.335639 0.950922 -0.132554 0.056 Uiso 1 1 calc R U . . .
C44 C 0.37703(17) 0.92536(13) -0.02166(11) 0.0418(4) Uani 1 1 d . . . . .
H44 H 0.370728 0.992184 -0.022739 0.050 Uiso 1 1 calc R U . . .
C45 C 0.40796(15) 0.85391(12) 0.04578(10) 0.0342(4) Uani 1 1 d . . . . .
C46 C 0.4309(2) 0.88328(14) 0.11541(11) 0.0480(5) Uani 1 1 d . . . . .
H46A H 0.410273 0.954681 0.105856 0.072 Uiso 1 1 calc R U . . .
H46B H 0.512784 0.860548 0.126613 0.072 Uiso 1 1 calc R U . . .
H46C H 0.384778 0.853809 0.159274 0.072 Uiso 1 1 calc R U . . .
C47 C 0.54403(14) 0.61830(12) 0.12030(9) 0.0295(3) Uani 1 1 d . . . . .
C48 C 0.64060(16) 0.64638(16) 0.06441(11) 0.0446(5) Uani 1 1 d . . . . .
H48A H 0.623177 0.645059 0.012887 0.067 Uiso 1 1 calc R U . . .
H48B H 0.712786 0.599870 0.080220 0.067 Uiso 1 1 calc R U . . .
H48C H 0.648341 0.712385 0.063944 0.067 Uiso 1 1 calc R U . . .
C49 C 0.57055(13) 0.52675(12) 0.17371(9) 0.0299(3) Uani 1 1 d . . . . .
H49 H 0.650204 0.498136 0.178741 0.036 Uiso 1 1 calc R U . . .
C50 C 0.49553(14) 0.47167(11) 0.22069(9) 0.0273(3) Uani 1 1 d . . . . .
C51 C 0.54627(16) 0.36494(12) 0.25560(11) 0.0389(4) Uani 1 1 d . . . . .
H51A H 0.521918 0.347522 0.309867 0.058 Uiso 1 1 calc R U . . .
H51B H 0.630432 0.353841 0.251092 0.058 Uiso 1 1 calc R U . . .
H51C H 0.519322 0.324344 0.228447 0.058 Uiso 1 1 calc R U . . .
C52 C 0.30923(13) 0.44327(10) 0.26721(9) 0.0245(3) Uani 1 1 d . . . . .
C53 C 0.27202(14) 0.39252(10) 0.22108(9) 0.0277(3) Uani 1 1 d . . . . .
C54 C 0.31628(16) 0.39842(12) 0.13947(10) 0.0347(4) Uani 1 1 d . . . . .
H54A H 0.386748 0.348382 0.139000 0.052 Uiso 1 1 calc R U . . .
H54B H 0.332984 0.463317 0.116347 0.052 Uiso 1 1 calc R U . . .
H54C H 0.257884 0.387381 0.110041 0.052 Uiso 1 1 calc R U . . .
C55 C 0.18935(15) 0.33650(11) 0.25128(10) 0.0329(4) Uani 1 1 d . . . . .
H55 H 0.163953 0.301953 0.220471 0.040 Uiso 1 1 calc R U . . .
C56 C 0.14405(16) 0.33049(12) 0.32498(10) 0.0368(4) Uani 1 1 d . . . . .
H56 H 0.087180 0.292921 0.344558 0.044 Uiso 1 1 calc R U . . .
C57 C 0.18237(16) 0.37976(12) 0.37000(10) 0.0357(4) Uani 1 1 d . . . . .
H57 H 0.151890 0.374982 0.420974 0.043 Uiso 1 1 calc R U . . .
C58 C 0.26450(14) 0.43617(10) 0.34239(9) 0.0282(3) Uani 1 1 d . . . . .
C59 C 0.30642(17) 0.48709(13) 0.39299(9) 0.0363(4) Uani 1 1 d . . . . .
H59A H 0.271530 0.469475 0.444636 0.054 Uiso 1 1 calc R U . . .
H59B H 0.284793 0.558030 0.371891 0.054 Uiso 1 1 calc R U . . .
H59C H 0.390360 0.467074 0.395522 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5325(3) 0.1017(3) 0.3204(2) 0.1034(12) Uani 1 1 d . . . . .
H60A H 0.520035 0.047065 0.302159 0.155 Uiso 1 1 calc R U . . .
H60B H 0.593490 0.130141 0.288785 0.155 Uiso 1 1 calc R U . . .
H60C H 0.461178 0.151607 0.316853 0.155 Uiso 1 1 calc R U . . .
C61 C 0.5681(2) 0.0645(2) 0.40395(16) 0.0692(7) Uani 1 1 d . . . . .
H61A H 0.638970 0.012945 0.406877 0.083 Uiso 1 1 calc R U . . .
H61B H 0.587019 0.119113 0.420170 0.083 Uiso 1 1 calc R U . . .
C62 C 0.47817(17) 0.02359(16) 0.46007(14) 0.0534(5) Uani 1 1 d . . . . .
H62A H 0.410915 0.077154 0.462565 0.064 Uiso 1 1 calc R U . . .
H62B H 0.451922 -0.025494 0.440774 0.064 Uiso 1 1 calc R U . . .
C63 C -0.0838(2) 0.35900(17) 0.15293(14) 0.0600(6) Uani 1 1 d . . . . .
H63A H -0.156500 0.357843 0.132513 0.090 Uiso 1 1 calc R U . . .
H63B H -0.095802 0.360043 0.207044 0.090 Uiso 1 1 calc R U . . .
H63C H -0.026312 0.300535 0.148321 0.090 Uiso 1 1 calc R U . . .
C64 C -0.04148(19) 0.44966(14) 0.10788(12) 0.0476(5) Uani 1 1 d . . . . .
H64A H -0.098492 0.508323 0.114653 0.057 Uiso 1 1 calc R U . . .
H64B H 0.031662 0.450459 0.129132 0.057 Uiso 1 1 calc R U . . .
C65 C -0.02237(19) 0.45545(14) 0.02345(12) 0.0462(5) Uani 1 1 d . . . . .
H65A H -0.096032 0.455621 0.002362 0.055 Uiso 1 1 calc R U . . .
H65B H 0.033143 0.395820 0.017078 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0095(10) . ?
Mg1 O2 2.0175(11) . ?
Mg1 N1 2.1766(12) . ?
Mg1 N2 2.1768(13) . ?
Mg1 B1 2.4936(17) . ?
Mg1 H1 2.020(17) . ?
Mg1 H2 2.013(19) . ?
O1 C1 1.4407(17) . ?
O1 Mg2 1.9496(11) . ?
N1 C26 1.287(2) . ?
N1 C18 1.443(2) . ?
C1 C2 1.524(2) . ?
C1 C3 1.526(2) . ?
C1 C4 1.565(2) . ?
B1 O4 1.436(2) . ?
B1 O3 1.5043(19) . ?
B1 H1 1.182(17) . ?
B1 H2 1.199(18) . ?
Mg2 O3 2.0086(11) . ?
Mg2 N4 2.0623(12) . ?
Mg2 N3 2.0738(13) . ?
O2 C4 1.4486(18) . ?
O2 B2 1.502(2) . ?
N2 C29 1.2920(19) . ?
N2 C31 1.4451(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 C28 1.697(3) . ?
B2 H2D 0.9900 . ?
B2 H2E 0.9900 . ?
O3 C7 1.4673(17) . ?
N3 C47 1.332(2) . ?
N3 C39 1.439(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C12 1.374(3) . ?
O4 C15 1.401(6) . ?
N4 C50 1.328(2) . ?
N4 C52 1.4359(19) . ?
C4 C6 1.530(2) . ?
C4 C5 1.531(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.481(3) . ?
C7 C15 1.492(6) . ?
C7 C10 1.536(6) . ?
C7 C11 1.538(3) . ?
C7 C12 1.564(3) . ?
C7 C8 1.586(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C14 1.499(7) . ?
C12 C13 1.521(4) . ?
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 C17 1.543(10) . ?
C15 C16 1.55(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(3) . ?
C18 C24 1.407(2) . ?
C19 C21 1.391(3) . ?
C19 C20 1.505(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.507(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.488(2) . ?
C26 C27 1.506(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.489(2) . ?
C28 H28 1.0000 . ?
C29 C30 1.498(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(2) . ?
C31 C37 1.397(2) . ?
C32 C34 1.397(2) . ?
C32 C33 1.503(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.381(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.498(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.404(2) . ?
C39 C45 1.406(2) . ?
C40 C42 1.396(2) . ?
C40 C41 1.506(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.499(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.408(2) . ?
C47 C48 1.514(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.408(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.513(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C58 1.400(2) . ?
C52 C53 1.407(2) . ?
C53 C55 1.399(2) . ?
C53 C54 1.508(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.499(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.529(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.516(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C62 1.511(5) 2_656 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.517(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.506(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.523(4) 2_565 ?
C65 H65A 0.9900 . ?
C65 H65B 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 O2 80.67(4) . . ?
O1 Mg1 N1 131.02(5) . . ?
O2 Mg1 N1 85.96(5) . . ?
O1 Mg1 N2 140.22(5) . . ?
O2 Mg1 N2 92.34(5) . . ?
N1 Mg1 N2 86.86(5) . . ?
O1 Mg1 B1 83.11(5) . . ?
O2 Mg1 B1 161.50(5) . . ?
N1 Mg1 B1 111.56(6) . . ?
N2 Mg1 B1 94.44(5) . . ?
O1 Mg1 H1 84.0(5) . . ?
O2 Mg1 H1 140.0(5) . . ?
N1 Mg1 H1 130.5(5) . . ?
N2 Mg1 H1 76.6(5) . . ?
B1 Mg1 H1 27.9(5) . . ?
O1 Mg1 H2 86.4(5) . . ?
O2 Mg1 H2 156.7(5) . . ?
N1 Mg1 H2 88.1(5) . . ?
N2 Mg1 H2 109.8(5) . . ?
B1 Mg1 H2 28.4(5) . . ?
H1 Mg1 H2 56.2(7) . . ?
C1 O1 Mg2 122.00(8) . . ?
C1 O1 Mg1 110.85(8) . . ?
Mg2 O1 Mg1 124.16(5) . . ?
C26 N1 C18 121.16(13) . . ?
C26 N1 Mg1 114.19(10) . . ?
C18 N1 Mg1 123.86(10) . . ?
O1 C1 C2 109.55(12) . . ?
O1 C1 C3 107.20(12) . . ?
C2 C1 C3 108.69(13) . . ?
O1 C1 C4 108.26(11) . . ?
C2 C1 C4 111.28(12) . . ?
C3 C1 C4 111.76(12) . . ?
O4 B1 O3 106.46(12) . . ?
O4 B1 Mg1 134.75(11) . . ?
O3 B1 Mg1 118.79(10) . . ?
O4 B1 H1 114.9(9) . . ?
O3 B1 H1 107.5(8) . . ?
Mg1 B1 H1 53.2(8) . . ?
O4 B1 H2 111.9(9) . . ?
O3 B1 H2 110.1(9) . . ?
Mg1 B1 H2 52.9(9) . . ?
H1 B1 H2 105.9(12) . . ?
O1 Mg2 O3 100.93(4) . . ?
O1 Mg2 N4 118.34(5) . . ?
O3 Mg2 N4 112.50(5) . . ?
O1 Mg2 N3 122.38(5) . . ?
O3 Mg2 N3 111.14(5) . . ?
N4 Mg2 N3 92.04(5) . . ?
C4 O2 B2 121.77(12) . . ?
C4 O2 Mg1 116.43(8) . . ?
B2 O2 Mg1 121.40(9) . . ?
C29 N2 C31 118.08(12) . . ?
C29 N2 Mg1 113.71(9) . . ?
C31 N2 Mg1 126.03(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 B2 C28 106.20(12) . . ?
O2 B2 H2D 110.5 . . ?
C28 B2 H2D 110.5 . . ?
O2 B2 H2E 110.5 . . ?
C28 B2 H2E 110.5 . . ?
H2D B2 H2E 108.7 . . ?
C7 O3 B1 106.68(11) . . ?
C7 O3 Mg2 140.52(9) . . ?
B1 O3 Mg2 112.74(9) . . ?
C47 N3 C39 117.84(13) . . ?
C47 N3 Mg2 113.31(10) . . ?
C39 N3 Mg2 128.58(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 O4 B1 107.77(14) . . ?
C15 O4 B1 109.5(3) . . ?
C50 N4 C52 119.48(12) . . ?
C50 N4 Mg2 114.53(10) . . ?
C52 N4 Mg2 125.70(9) . . ?
O2 C4 C6 110.24(12) . . ?
O2 C4 C5 109.47(12) . . ?
C6 C4 C5 108.64(13) . . ?
O2 C4 C1 104.82(11) . . ?
C6 C4 C1 112.29(12) . . ?
C5 C4 C1 111.32(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C9 111.54(14) . . ?
O3 C7 C15 105.3(2) . . ?
O3 C7 C10 113.7(2) . . ?
C15 C7 C10 117.6(4) . . ?
O3 C7 C11 105.09(14) . . ?
C9 C7 C11 110.84(19) . . ?
O3 C7 C12 101.79(13) . . ?
C9 C7 C12 115.42(18) . . ?
C11 C7 C12 111.36(18) . . ?
O3 C7 C8 104.3(2) . . ?
C15 C7 C8 110.5(4) . . ?
C10 C7 C8 104.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C14 112.9(2) . . ?
O4 C12 C13 106.2(2) . . ?
C14 C12 C13 108.4(3) . . ?
O4 C12 C7 104.92(17) . . ?
C14 C12 C7 112.6(3) . . ?
C13 C12 C7 111.7(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C7 107.5(4) . . ?
O4 C15 C17 97.2(4) . . ?
C7 C15 C17 109.9(5) . . ?
O4 C15 C16 111.8(10) . . ?
C7 C15 C16 121.3(9) . . ?
C17 C15 C16 106.5(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C24 121.57(16) . . ?
C19 C18 N1 118.09(14) . . ?
C24 C18 N1 120.24(17) . . ?
C21 C19 C18 118.66(18) . . ?
C21 C19 C20 120.33(18) . . ?
C18 C19 C20 120.96(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
C23 C22 C21 120.17(19) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.66(19) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C18 117.2(2) . . ?
C23 C24 C25 119.25(18) . . ?
C18 C24 C25 123.47(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C28 121.21(13) . . ?
N1 C26 C27 124.03(16) . . ?
C28 C26 C27 114.71(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 118.87(14) . . ?
C26 C28 B2 109.13(13) . . ?
C29 C28 B2 107.64(12) . . ?
C26 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
B2 C28 H28 106.9 . . ?
N2 C29 C28 120.61(13) . . ?
N2 C29 C30 124.05(13) . . ?
C28 C29 C30 115.17(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C37 121.19(13) . . ?
C32 C31 N2 120.30(12) . . ?
C37 C31 N2 118.47(13) . . ?
C31 C32 C34 118.36(14) . . ?
C31 C32 C33 121.41(13) . . ?
C34 C32 C33 120.22(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 121.18(15) . . ?
C35 C34 H34 119.4 . . ?
C32 C34 H34 119.4 . . ?
C36 C35 C34 119.66(14) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.98(14) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C31 118.61(15) . . ?
C36 C37 C38 121.80(14) . . ?
C31 C37 C38 119.59(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C45 120.01(15) . . ?
C40 C39 N3 119.05(14) . . ?
C45 C39 N3 120.81(15) . . ?
C42 C40 C39 118.95(16) . . ?
C42 C40 C41 119.05(16) . . ?
C39 C40 C41 122.00(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C40 121.17(18) . . ?
C43 C42 H42 119.4 . . ?
C40 C42 H42 119.4 . . ?
C44 C43 C42 119.47(17) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 121.43(17) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C39 118.94(16) . . ?
C44 C45 C46 119.73(16) . . ?
C39 C45 C46 121.33(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 C49 124.36(14) . . ?
N3 C47 C48 119.66(15) . . ?
C49 C47 C48 115.98(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 C50 129.05(14) . . ?
C47 C49 H49 115.5 . . ?
C50 C49 H49 115.5 . . ?
N4 C50 C49 123.77(14) . . ?
N4 C50 C51 119.87(15) . . ?
C49 C50 C51 116.36(14) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C58 C52 C53 119.89(14) . . ?
C58 C52 N4 119.86(14) . . ?
C53 C52 N4 120.05(13) . . ?
C55 C53 C52 118.96(15) . . ?
C55 C53 C54 118.88(15) . . ?
C52 C53 C54 122.14(14) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 121.22(16) . . ?
C56 C55 H55 119.4 . . ?
C53 C55 H55 119.4 . . ?
C55 C56 C57 119.22(16) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 121.50(16) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C52 119.19(15) . . ?
C57 C58 C59 120.41(15) . . ?
C52 C58 C59 120.39(15) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C60 114.9(2) . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C62 C61 113.2(2) 2_656 . ?
C62 C62 H62A 108.9 2_656 . ?
C61 C62 H62A 108.9 . . ?
C62 C62 H62B 108.9 2_656 . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C63 113.37(18) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C65 114.9(2) . 2_565 ?
C64 C65 H65A 108.5 . . ?
C65 C65 H65A 108.5 2_565 . ?
C64 C65 H65B 108.5 . . ?
C65 C65 H65B 108.5 2_565 . ?
H65A C65 H65B 107.5 . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.043

# start Validation Reply Form
_vrf_PLAT413_Cj1342              
;
PROBLEM: Short Inter XH3 .. XHn H60A ..H17C . 1.84 Ang.
RESPONSE: arises due to disorder in ethylene moeity of Bpin fragment
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1344
_database_code_depnum_ccdc_archive 'CCDC 1902612'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H56.67 B2 Mg N2 O4'
_chemical_formula_weight         615.42

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                   10.05420(10)
_cell_length_b                   19.51950(10)
_cell_length_c                   28.2699(2)
_cell_angle_alpha                84.5010(10)
_cell_angle_beta                 81.4220(10)
_cell_angle_gamma                85.5530(10)
_cell_volume                     5449.46(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    31751
_cell_measurement_theta_min      3.1470
_cell_measurement_theta_max      77.2900

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84461
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         6.357
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19775
_reflns_number_gt                16309
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0963P)²+1.3036P] 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         19775
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.040
_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 0.75430(5) 0.53263(3) 0.82779(2) 0.01596(13) Uani 1 1 d . . . . .
O1 O 0.58902(11) 0.48798(6) 0.86015(4) 0.0156(2) Uani 1 1 d . . . . .
N1 N 0.90727(14) 0.49511(7) 0.77498(5) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.54562(17) 0.41861(8) 0.86098(6) 0.0174(3) Uani 1 1 d . . . . .
B1 B 0.48722(19) 0.53859(9) 0.83897(7) 0.0159(4) Uani 1 1 d . . . . .
Mg2 Mg 1.49584(6) 0.70392(3) 0.51782(2) 0.02316(15) Uani 1 1 d . . . . .
O2 O 0.58376(11) 0.58041(6) 0.80272(4) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.87990(14) 0.49955(7) 0.88130(5) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.4636(2) 0.40244(9) 0.91003(7) 0.0242(4) Uani 1 1 d . . . . .
H2A H 0.519206 0.406584 0.935161 0.036 Uiso 1 1 calc R U . . .
H2B H 0.434462 0.355320 0.912387 0.036 Uiso 1 1 calc R U . . .
H2C H 0.384349 0.435002 0.914110 0.036 Uiso 1 1 calc R U . . .
B2 B 0.9535(2) 0.63181(10) 0.81624(9) 0.0249(4) Uani 1 1 d . . . . .
Mg3 Mg -0.03550(6) -0.00660(3) 0.79812(2) 0.02298(15) Uani 1 1 d . . . . .
O3 O 0.41422(12) 0.58971(6) 0.86765(4) 0.0185(3) Uani 1 1 d . . . . .
N3 N 1.65314(16) 0.68891(8) 0.45875(6) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.66807(19) 0.36795(9) 0.85395(7) 0.0247(4) Uani 1 1 d . . . . .
H3A H 0.726799 0.382520 0.824413 0.037 Uiso 1 1 calc R U . . .
H3B H 0.638701 0.321854 0.851545 0.037 Uiso 1 1 calc R U . . .
H3C H 0.717673 0.366808 0.881373 0.037 Uiso 1 1 calc R U . . .
B3 B 1.2298(2) 0.71181(11) 0.52857(8) 0.0248(4) Uani 1 1 d . . . . .
O4 O 0.39776(11) 0.49471(6) 0.82224(5) 0.0179(3) Uani 1 1 d . . . . .
N4 N 1.62101(16) 0.76814(8) 0.54510(6) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.45926(17) 0.42641(8) 0.81920(7) 0.0182(3) Uani 1 1 d . . . . .
B4 B 1.6855(3) 0.60871(12) 0.55720(9) 0.0308(5) Uani 1 1 d . . . . .
O5 O 1.32177(13) 0.68994(7) 0.56549(5) 0.0241(3) Uani 1 1 d . . . . .
N5 N -0.15605(16) -0.07788(8) 0.84227(6) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.34994(19) 0.37539(9) 0.82524(7) 0.0248(4) Uani 1 1 d . . . . .
H5A H 0.288190 0.382303 0.854910 0.037 Uiso 1 1 calc R U . . .
H5B H 0.391344 0.328246 0.826910 0.037 Uiso 1 1 calc R U . . .
H5C H 0.299800 0.382719 0.797807 0.037 Uiso 1 1 calc R U . . .
B5 B -0.0366(2) 0.12910(10) 0.78711(8) 0.0247(4) Uani 1 1 d . . . . .
O6 O 1.33449(13) 0.72972(7) 0.48533(5) 0.0240(3) Uani 1 1 d . . . . .
N6 N -0.00436(17) -0.07871(8) 0.74414(6) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.54371(19) 0.42273(9) 0.76964(7) 0.0230(4) Uani 1 1 d . . . . .
H6A H 0.486824 0.437245 0.744717 0.035 Uiso 1 1 calc R U . . .
H6B H 0.580465 0.375262 0.765888 0.035 Uiso 1 1 calc R U . . .
H6C H 0.617878 0.453335 0.766578 0.035 Uiso 1 1 calc R U . . .
B6 B 0.1557(3) -0.11223(12) 0.82871(11) 0.0350(6) Uani 1 1 d . . . . .
O7 O 1.15031(14) 0.65360(7) 0.52888(5) 0.0302(3) Uani 1 1 d . . . . .
C7 C 0.51265(17) 0.64738(8) 0.79484(7) 0.0186(4) Uani 1 1 d . . . . .
O8 O 1.14377(14) 0.77404(7) 0.53244(5) 0.0309(3) Uani 1 1 d . . . . .
C8 C 0.41613(19) 0.63935(9) 0.75899(7) 0.0240(4) Uani 1 1 d . . . . .
H8A H 0.467434 0.623336 0.729385 0.036 Uiso 1 1 calc R U . . .
H8B H 0.368381 0.683925 0.751691 0.036 Uiso 1 1 calc R U . . .
H8C H 0.350739 0.605642 0.772919 0.036 Uiso 1 1 calc R U . . .
O9 O -0.00969(13) 0.08062(6) 0.83080(5) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.60937(19) 0.70210(9) 0.77405(7) 0.0231(4) Uani 1 1 d . . . . .
H9A H 0.681615 0.701329 0.793881 0.035 Uiso 1 1 calc R U . . .
H9B H 0.560669 0.747583 0.773600 0.035 Uiso 1 1 calc R U . . .
H9C H 0.648303 0.692731 0.741230 0.035 Uiso 1 1 calc R U . . .
O10 O -0.08580(13) 0.07785(6) 0.75777(5) 0.0238(3) Uani 1 1 d . . . . .
C10 C 0.43815(17) 0.65841(8) 0.84646(7) 0.0186(3) Uani 1 1 d . . . . .
O11 O -0.14401(13) 0.18176(6) 0.79177(5) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.52496(19) 0.69263(9) 0.87643(7) 0.0236(4) Uani 1 1 d . . . . .
H11A H 0.485059 0.687902 0.910302 0.035 Uiso 1 1 calc R U . . .
H11B H 0.529226 0.741651 0.865352 0.035 Uiso 1 1 calc R U . . .
H11C H 0.616139 0.670239 0.872829 0.035 Uiso 1 1 calc R U . . .
O12 O 0.09153(14) 0.15774(7) 0.77088(6) 0.0314(3) Uani 1 1 d . . . . .
C12 C 0.30280(19) 0.69997(9) 0.84715(7) 0.0258(4) Uani 1 1 d . . . . .
H12A H 0.241329 0.674945 0.832296 0.039 Uiso 1 1 calc R U . . .
H12B H 0.316318 0.744965 0.829171 0.039 Uiso 1 1 calc R U . . .
H12C H 0.263930 0.706664 0.880418 0.039 Uiso 1 1 calc R U . . .
C13 C 0.89256(17) 0.46057(9) 0.73312(6) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.83437(18) 0.49880(10) 0.69619(7) 0.0226(4) Uani 1 1 d . . . . .
C15 C 0.7979(2) 0.57456(10) 0.69817(7) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.773492 0.594119 0.667145 0.042 Uiso 1 1 calc R U . . .
H15B H 0.875064 0.597468 0.705271 0.042 Uiso 1 1 calc R U . . .
H15C H 0.721136 0.581590 0.723392 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8107(2) 0.46513(11) 0.65712(7) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.771094 0.490384 0.631753 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8443(2) 0.39550(12) 0.65508(8) 0.0326(5) Uani 1 1 d . . . . .
H17 H 0.825944 0.372874 0.628686 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9046(2) 0.35843(10) 0.69135(8) 0.0295(4) Uani 1 1 d . . . . .
H18 H 0.929146 0.310732 0.689151 0.035 Uiso 1 1 calc R U . . .
C19 C 0.93011(18) 0.39007(9) 0.73122(7) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.9996(2) 0.34871(10) 0.76907(8) 0.0283(4) Uani 1 1 d . . . . .
H20A H 0.984189 0.299786 0.768845 0.042 Uiso 1 1 calc R U . . .
H20B H 0.963460 0.364367 0.800642 0.042 Uiso 1 1 calc R U . . .
H20C H 1.096611 0.354971 0.762434 0.042 Uiso 1 1 calc R U . . .
C21 C 1.02352(17) 0.51692(8) 0.77883(6) 0.0183(3) Uani 1 1 d . . . . .
C22 C 1.14433(18) 0.51201(10) 0.74116(7) 0.0244(4) Uani 1 1 d . . . . .
H22A H 1.124283 0.485643 0.715559 0.037 Uiso 1 1 calc R U . . .
H22B H 1.220495 0.488720 0.755485 0.037 Uiso 1 1 calc R U . . .
H22C H 1.167415 0.558466 0.727738 0.037 Uiso 1 1 calc R U . . .
C23 C 1.04142(17) 0.55529(9) 0.82075(6) 0.0189(3) Uani 1 1 d . . . . .
H23 H 1.138960 0.564304 0.817954 0.023 Uiso 1 1 calc R U . . .
C24 C 0.99890(17) 0.52267(8) 0.87019(6) 0.0178(3) Uani 1 1 d . . . . .
C25 C 1.09718(19) 0.52457(10) 0.90471(7) 0.0260(4) Uani 1 1 d . . . . .
H25A H 1.057493 0.505794 0.936649 0.039 Uiso 1 1 calc R U . . .
H25B H 1.118870 0.572337 0.906184 0.039 Uiso 1 1 calc R U . . .
H25C H 1.179674 0.496817 0.893960 0.039 Uiso 1 1 calc R U . . .
C26 C 0.84006(17) 0.46510(9) 0.92788(6) 0.0182(3) Uani 1 1 d . . . . .
C27 C 0.89370(18) 0.39813(9) 0.93964(7) 0.0225(4) Uani 1 1 d . . . . .
C28 C 1.0016(2) 0.36179(11) 0.90664(8) 0.0333(5) Uani 1 1 d . . . . .
H28A H 1.090148 0.368789 0.915264 0.050 Uiso 1 1 calc R U . . .
H28B H 0.997602 0.380533 0.873418 0.050 Uiso 1 1 calc R U . . .
H28C H 0.987514 0.312357 0.909691 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8437(2) 0.36440(10) 0.98379(7) 0.0287(4) Uani 1 1 d . . . . .
H29 H 0.879144 0.319119 0.992355 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7442(2) 0.39534(11) 1.01520(7) 0.0293(4) Uani 1 1 d . . . . .
H30 H 0.710181 0.371137 1.044747 0.035 Uiso 1 1 calc R U . . .
C31 C 0.69423(19) 0.46181(10) 1.00349(7) 0.0258(4) Uani 1 1 d . . . . .
H31 H 0.626858 0.483310 1.025509 0.031 Uiso 1 1 calc R U . . .
C32 C 0.74079(18) 0.49772(9) 0.96007(7) 0.0209(4) Uani 1 1 d . . . . .
C33 C 0.6855(2) 0.56989(10) 0.94798(7) 0.0274(4) Uani 1 1 d . . . . .
H33A H 0.619214 0.569058 0.925952 0.041 Uiso 1 1 calc R U . . .
H33B H 0.759205 0.598062 0.932650 0.041 Uiso 1 1 calc R U . . .
H33C H 0.642155 0.589671 0.977446 0.041 Uiso 1 1 calc R U . . .
C34 C 1.2522(2) 0.63816(10) 0.59893(7) 0.0274(4) Uani 1 1 d . . . . .
C35 C 1.1530(2) 0.67736(12) 0.63467(8) 0.0341(5) Uani 1 1 d . . . . .
H35A H 1.202429 0.706086 0.651711 0.051 Uiso 1 1 calc R U . . .
H35B H 1.103575 0.644418 0.657820 0.051 Uiso 1 1 calc R U . . .
H35C H 1.089224 0.706725 0.617404 0.051 Uiso 1 1 calc R U . . .
C36 C 1.3499(2) 0.59186(12) 0.62575(8) 0.0338(5) Uani 1 1 d . . . . .
H36A H 1.422683 0.572879 0.602673 0.051 Uiso 1 1 calc R U . . .
H36B H 1.301998 0.554052 0.644458 0.051 Uiso 1 1 calc R U . . .
H36C H 1.387945 0.618780 0.647410 0.051 Uiso 1 1 calc R U . . .
C37 C 1.1820(2) 0.59993(10) 0.56441(7) 0.0280(4) Uani 1 1 d . . . . .
C38 C 1.2750(2) 0.54442(11) 0.54029(9) 0.0352(5) Uani 1 1 d . . . . .
H38A H 1.237589 0.531479 0.512562 0.053 Uiso 1 1 calc R U . . .
H38B H 1.283334 0.503873 0.563197 0.053 Uiso 1 1 calc R U . . .
H38C H 1.364102 0.562096 0.529555 0.053 Uiso 1 1 calc R U . . .
C39 C 1.0526(2) 0.56860(11) 0.58816(9) 0.0353(5) Uani 1 1 d . . . . .
H39A H 0.988038 0.605089 0.600583 0.053 Uiso 1 1 calc R U . . .
H39B H 1.072042 0.534996 0.614692 0.053 Uiso 1 1 calc R U . . .
H39C H 1.014167 0.545456 0.564558 0.053 Uiso 1 1 calc R U . . .
C40 C 1.2774(2) 0.78738(10) 0.45736(8) 0.0292(4) Uani 1 1 d . . . . .
C41 C 1.1932(2) 0.75677(13) 0.42506(9) 0.0400(5) Uani 1 1 d . . . . .
H41A H 1.251106 0.725827 0.404283 0.060 Uiso 1 1 calc R U . . .
H41B H 1.151819 0.794005 0.405210 0.060 Uiso 1 1 calc R U . . .
H41C H 1.122400 0.730796 0.444901 0.060 Uiso 1 1 calc R U . . .
C42 C 1.3888(2) 0.82696(13) 0.42713(9) 0.0415(5) Uani 1 1 d . . . . .
H42A H 1.450241 0.840539 0.447897 0.062 Uiso 1 1 calc R U . . .
H42B H 1.349257 0.868276 0.410590 0.062 Uiso 1 1 calc R U . . .
H42C H 1.438770 0.797609 0.403362 0.062 Uiso 1 1 calc R U . . .
C43 C 1.1902(2) 0.82747(10) 0.49740(8) 0.0323(5) Uani 1 1 d . . . . .
C44 C 1.2706(3) 0.87399(13) 0.52066(11) 0.0477(6) Uani 1 1 d . . . . .
H44A H 1.216076 0.889870 0.549729 0.071 Uiso 1 1 calc R U . . .
H44B H 1.295237 0.913866 0.498132 0.071 Uiso 1 1 calc R U . . .
H44C H 1.352633 0.848307 0.529153 0.071 Uiso 1 1 calc R U . . .
C45 C 1.0677(3) 0.86797(14) 0.48043(11) 0.0515(7) Uani 1 1 d . . . . .
H45A H 1.010608 0.836270 0.469195 0.077 Uiso 1 1 calc R U . . .
H45B H 1.097616 0.902187 0.454077 0.077 Uiso 1 1 calc R U . . .
H45C H 1.016185 0.891477 0.507097 0.077 Uiso 1 1 calc R U . . .
C46 C 1.64348(19) 0.68791(10) 0.40854(7) 0.0263(4) Uani 1 1 d . . . . .
C47 C 1.5562(2) 0.64290(10) 0.39464(8) 0.0284(4) Uani 1 1 d . . . . .
C48 C 1.4765(2) 0.59484(11) 0.43084(8) 0.0326(4) Uani 1 1 d . . . . .
H48A H 1.393583 0.619497 0.444911 0.049 Uiso 1 1 calc R U . . .
H48B H 1.530421 0.577963 0.456228 0.049 Uiso 1 1 calc R U . . .
H48C H 1.453557 0.555721 0.415010 0.049 Uiso 1 1 calc R U . . .
C49 C 1.5447(2) 0.64384(12) 0.34621(8) 0.0359(5) Uani 1 1 d . . . . .
H49 H 1.486734 0.613560 0.336279 0.043 Uiso 1 1 calc R U . . .
C50 C 1.6163(2) 0.68809(13) 0.31203(8) 0.0396(5) Uani 1 1 d . . . . .
H50 H 1.606904 0.688084 0.279089 0.048 Uiso 1 1 calc R U . . .
C51 C 1.7017(2) 0.73235(12) 0.32614(8) 0.0365(5) Uani 1 1 d . . . . .
H51 H 1.751079 0.762367 0.302666 0.044 Uiso 1 1 calc R U . . .
C52 C 1.7159(2) 0.73325(11) 0.37433(8) 0.0314(4) Uani 1 1 d . . . . .
C53 C 1.8094(3) 0.78293(14) 0.38765(9) 0.0432(6) Uani 1 1 d . . . . .
H53A H 1.898082 0.759189 0.389862 0.065 Uiso 1 1 calc R U . . .
H53B H 1.772208 0.799990 0.418705 0.065 Uiso 1 1 calc R U . . .
H53C H 1.818614 0.821833 0.363016 0.065 Uiso 1 1 calc R U . . .
C54 C 1.76459(19) 0.66694(10) 0.47461(7) 0.0249(4) Uani 1 1 d . . . . .
C55 C 1.8817(2) 0.63056(11) 0.44541(8) 0.0314(4) Uani 1 1 d . . . . .
H55A H 1.857644 0.623627 0.413940 0.047 Uiso 1 1 calc R U . . .
H55B H 1.903667 0.585739 0.462159 0.047 Uiso 1 1 calc R U . . .
H55C H 1.959998 0.658625 0.441111 0.047 Uiso 1 1 calc R U . . .
C56 C 1.77860(19) 0.67049(10) 0.52589(7) 0.0271(4) Uani 1 1 d . . . . .
H56 H 1.875090 0.658169 0.529650 0.033 Uiso 1 1 calc R U . . .
C57 C 1.73679(19) 0.73601(10) 0.54877(7) 0.0242(4) Uani 1 1 d . . . . .
C58 C 1.8336(2) 0.75725(11) 0.57932(8) 0.0299(4) Uani 1 1 d . . . . .
H58A H 1.797814 0.799963 0.593516 0.045 Uiso 1 1 calc R U . . .
H58B H 1.920653 0.764904 0.559461 0.045 Uiso 1 1 calc R U . . .
H58C H 1.845770 0.720776 0.604936 0.045 Uiso 1 1 calc R U . . .
C59 C 1.58454(19) 0.83150(10) 0.56781(7) 0.0255(4) Uani 1 1 d . . . . .
C60 C 1.6101(2) 0.89442(11) 0.54084(8) 0.0316(4) Uani 1 1 d . . . . .
C61 C 1.6834(2) 0.89718(12) 0.49069(9) 0.0374(5) Uani 1 1 d . . . . .
H61A H 1.683432 0.945154 0.476805 0.056 Uiso 1 1 calc R U . . .
H61B H 1.638186 0.869850 0.471268 0.056 Uiso 1 1 calc R U . . .
H61C H 1.776446 0.878354 0.491116 0.056 Uiso 1 1 calc R U . . .
C62 C 1.5661(2) 0.95525(12) 0.56221(10) 0.0430(6) Uani 1 1 d . . . . .
H62 H 1.582054 0.998389 0.544472 0.052 Uiso 1 1 calc R U . . .
C63 C 1.4999(3) 0.95388(13) 0.60844(11) 0.0513(7) Uani 1 1 d . . . . .
H63 H 1.470081 0.995874 0.622245 0.062 Uiso 1 1 calc R U . . .
C64 C 1.4767(2) 0.89151(13) 0.63495(10) 0.0424(5) Uani 1 1 d . . . . .
H64 H 1.431509 0.891044 0.666978 0.051 Uiso 1 1 calc R U . . .
C65 C 1.5189(2) 0.82919(11) 0.61510(8) 0.0296(4) Uani 1 1 d . . . . .
C66 C 1.4958(2) 0.76183(12) 0.64459(8) 0.0364(5) Uani 1 1 d . . . . .
H66A H 1.448308 0.770684 0.676494 0.055 Uiso 1 1 calc R U . . .
H66B H 1.582774 0.736768 0.647799 0.055 Uiso 1 1 calc R U . . .
H66C H 1.441380 0.734103 0.628699 0.055 Uiso 1 1 calc R U . . .
C67 C 0.0904(2) 0.11340(10) 0.85129(9) 0.0329(5) Uani 1 1 d . . . . .
C68 C 0.1619(3) 0.06261(11) 0.88493(10) 0.0432(6) Uani 1 1 d . . . . .
H68A H 0.099941 0.051583 0.914422 0.065 Uiso 1 1 calc R U . . .
H68B H 0.240672 0.083237 0.892881 0.065 Uiso 1 1 calc R U . . .
H68C H 0.190974 0.020307 0.869164 0.065 Uiso 1 1 calc R U . . .
C69 C 0.0143(3) 0.17064(11) 0.88000(9) 0.0410(5) Uani 1 1 d . . . . .
H69A H -0.026539 0.205304 0.858154 0.061 Uiso 1 1 calc R U . . .
H69B H 0.077273 0.192375 0.896334 0.061 Uiso 1 1 calc R U . . .
H69C H -0.056459 0.150840 0.903867 0.061 Uiso 1 1 calc R U . . .
C70 C 0.1822(2) 0.14142(10) 0.80559(9) 0.0347(5) Uani 1 1 d . . . . .
C71 C 0.2903(2) 0.08750(13) 0.78646(12) 0.0488(7) Uani 1 1 d . . . . .
H71A H 0.249075 0.043916 0.785337 0.073 Uiso 1 1 calc R U . . .
H71B H 0.359706 0.080354 0.807693 0.073 Uiso 1 1 calc R U . . .
H71C H 0.331455 0.103668 0.754080 0.073 Uiso 1 1 calc R U . . .
C72 C 0.2503(3) 0.20613(12) 0.81223(11) 0.0453(6) Uani 1 1 d . . . . .
H72A H 0.309788 0.219803 0.782657 0.068 Uiso 1 1 calc R U . . .
H72B H 0.303504 0.196734 0.838773 0.068 Uiso 1 1 calc R U . . .
H72C H 0.181602 0.243492 0.819539 0.068 Uiso 1 1 calc R U . . .
C73 C -0.2076(2) 0.10814(10) 0.74022(7) 0.0256(4) Uani 1 1 d . . . . .
C74 C -0.3001(2) 0.05188(11) 0.73607(9) 0.0369(5) Uani 1 1 d . . . . .
H74A H -0.258837 0.023098 0.710552 0.055 Uiso 1 1 calc R U . . .
H74B H -0.386870 0.072875 0.728362 0.055 Uiso 1 1 calc R U . . .
H74C H -0.314436 0.023310 0.766616 0.055 Uiso 1 1 calc R U . . .
C75 C -0.1654(3) 0.14561(12) 0.69159(8) 0.0398(5) Uani 1 1 d . . . . .
H75A H -0.104315 0.181115 0.694833 0.060 Uiso 1 1 calc R U . . .
H75B H -0.245335 0.167329 0.678834 0.060 Uiso 1 1 calc R U . . .
H75C H -0.119115 0.112686 0.669582 0.060 Uiso 1 1 calc R U . . .
C76 C -0.26390(19) 0.15787(9) 0.77957(7) 0.0252(4) Uani 1 1 d . . . . .
C77 C -0.3408(2) 0.12194(11) 0.82464(8) 0.0338(5) Uani 1 1 d . . . . .
H77A H -0.285978 0.081693 0.835934 0.051 Uiso 1 1 calc R U . . .
H77B H -0.425601 0.107003 0.817154 0.051 Uiso 1 1 calc R U . . .
H77C H -0.360266 0.154060 0.849756 0.051 Uiso 1 1 calc R U . . .
C78 C -0.3502(2) 0.21934(10) 0.76124(9) 0.0331(5) Uani 1 1 d . . . . .
H78A H -0.386642 0.247080 0.787899 0.050 Uiso 1 1 calc R U . . .
H78B H -0.424659 0.202919 0.747534 0.050 Uiso 1 1 calc R U . . .
H78C H -0.294988 0.247612 0.736483 0.050 Uiso 1 1 calc R U . . .
C79 C -0.2824(2) -0.06257(9) 0.87206(7) 0.0266(4) Uani 1 1 d . . . . .
C80 C -0.4030(2) -0.07616(10) 0.85674(8) 0.0304(4) Uani 1 1 d . . . . .
C81 C -0.4047(2) -0.11286(11) 0.81288(9) 0.0372(5) Uani 1 1 d . . . . .
H81A H -0.497748 -0.121747 0.810140 0.056 Uiso 1 1 calc R U . . .
H81B H -0.350725 -0.156734 0.815280 0.056 Uiso 1 1 calc R U . . .
H81C H -0.366789 -0.084191 0.784443 0.056 Uiso 1 1 calc R U . . .
C82 C -0.5245(2) -0.05481(12) 0.88370(9) 0.0385(5) Uani 1 1 d . . . . .
H82 H -0.607369 -0.063382 0.873736 0.046 Uiso 1 1 calc R U . . .
C83 C -0.5255(2) -0.02152(13) 0.92451(9) 0.0427(6) Uani 1 1 d . . . . .
H83 H -0.608724 -0.006298 0.942169 0.051 Uiso 1 1 calc R U . . .
C84 C -0.4056(3) -0.01029(12) 0.93975(9) 0.0394(5) Uani 1 1 d . . . . .
H84 H -0.407461 0.012034 0.968280 0.047 Uiso 1 1 calc R U . . .
C85 C -0.2823(2) -0.03086(10) 0.91437(8) 0.0319(4) Uani 1 1 d . . . . .
C86 C -0.1521(3) -0.01892(13) 0.93164(9) 0.0415(5) Uani 1 1 d . . . . .
H86A H -0.103848 0.015503 0.909415 0.062 Uiso 1 1 calc R U . . .
H86B H -0.096214 -0.062296 0.933044 0.062 Uiso 1 1 calc R U . . .
H86C H -0.171445 -0.002210 0.963712 0.062 Uiso 1 1 calc R U . . .
C87 C -0.0966(2) -0.13921(9) 0.84507(7) 0.0254(4) Uani 1 1 d . . . . .
C88 C -0.1470(2) -0.19588(11) 0.88105(9) 0.0374(5) Uani 1 1 d . . . . .
H88A H -0.226199 -0.178322 0.902054 0.056 Uiso 1 1 calc R U . . .
H88B H -0.076061 -0.212806 0.900357 0.056 Uiso 1 1 calc R U . . .
H88C H -0.171689 -0.233690 0.864320 0.056 Uiso 1 1 calc R U . . .
C89 C 0.0323(2) -0.15578(9) 0.81335(8) 0.0279(4) Uani 1 1 d . . . . .
H89 H 0.056685 -0.206204 0.819283 0.033 Uiso 1 1 calc R U . . .
C90 C 0.0366(2) -0.13950(10) 0.76072(8) 0.0282(4) Uani 1 1 d . . . . .
C91 C 0.1006(3) -0.19509(11) 0.72986(9) 0.0409(5) Uani 1 1 d . . . . .
H91A H 0.113334 -0.176608 0.696135 0.061 Uiso 1 1 calc R U . . .
H91B H 0.041928 -0.233680 0.733845 0.061 Uiso 1 1 calc R U . . .
H91C H 0.188138 -0.211242 0.739474 0.061 Uiso 1 1 calc R U . . .
C92 C -0.0077(3) -0.06362(11) 0.69347(8) 0.0387(5) Uani 1 1 d . . . . .
C93 C 0.0832(3) -0.01750(12) 0.66800(10) 0.0545(8) Uani 1 1 d . . . . .
C94 C 0.1860(3) 0.01178(14) 0.69185(13) 0.0626(9) Uani 1 1 d . . . . .
H94A H 0.258703 0.028544 0.667455 0.094 Uiso 1 1 calc R U . . .
H94B H 0.223081 -0.024068 0.713836 0.094 Uiso 1 1 calc R U . . .
H94C H 0.143799 0.050116 0.709923 0.094 Uiso 1 1 calc R U . . .
C95 C 0.0729(5) 0.00026(15) 0.61967(12) 0.0802(12) Uani 1 1 d . U . . .
H95 H 0.134137 0.030750 0.601406 0.096 Uiso 1 1 calc R U . . .
C96 C -0.0234(6) -0.02526(16) 0.59792(12) 0.0925(14) Uani 1 1 d . U . . .
H96 H -0.029236 -0.011887 0.565051 0.111 Uiso 1 1 calc R U . . .
C97 C -0.1109(5) -0.06977(15) 0.62334(11) 0.0830(14) Uani 1 1 d . . . . .
H97 H -0.177917 -0.086613 0.607903 0.100 Uiso 1 1 calc R U . . .
C98 C -0.1044(3) -0.09113(12) 0.67130(9) 0.0514(7) Uani 1 1 d . . . . .
C99 C -0.1990(3) -0.14269(16) 0.69704(11) 0.0586(8) Uani 1 1 d . . . . .
H99A H -0.289168 -0.131475 0.688109 0.088 Uiso 1 1 calc R U . . .
H99B H -0.202948 -0.141296 0.731788 0.088 Uiso 1 1 calc R U . . .
H99C H -0.166726 -0.188983 0.688057 0.088 Uiso 1 1 calc R U . . .
C100 C 0.8793(5) 0.1602(2) 1.01682(16) 0.0863(11) Uani 1 1 d . . . . .
H10A H 0.885349 0.113347 1.006675 0.129 Uiso 1 1 calc R U . . .
H10B H 0.922493 0.160197 1.045685 0.129 Uiso 1 1 calc R U . . .
H10C H 0.924932 0.190951 0.991035 0.129 Uiso 1 1 calc R U . . .
C101 C 0.7357(4) 0.1848(2) 1.02749(14) 0.0759(10) Uani 1 1 d . . . . .
H10D H 0.730741 0.232870 1.036361 0.091 Uiso 1 1 calc R U . . .
H10E H 0.692621 0.156136 1.055551 0.091 Uiso 1 1 calc R U . . .
C102 C 0.6589(4) 0.18240(17) 0.98687(16) 0.0794(11) Uani 1 1 d . . . . .
H10F H 0.670819 0.135048 0.976428 0.095 Uiso 1 1 calc R U . . .
H10G H 0.698835 0.213668 0.959701 0.095 Uiso 1 1 calc R U . . .
C103 C 0.5109(4) 0.2017(2) 0.99675(16) 0.0765(10) Uani 1 1 d . . . . .
H10H H 0.472738 0.172657 1.025444 0.092 Uiso 1 1 calc R U . . .
H10I H 0.499636 0.250128 1.005152 0.092 Uiso 1 1 calc R U . . .
C104 C 0.4306(5) 0.1957(2) 0.95870(17) 0.0908(13) Uani 1 1 d . . . . .
H10J H 0.439281 0.147343 0.950251 0.109 Uiso 1 1 calc R U . . .
H10K H 0.466521 0.225071 0.929819 0.109 Uiso 1 1 calc R U . . .
C105 C 0.2779(4) 0.2175(3) 0.97333(18) 0.1064(16) Uani 1 1 d . . . . .
H1 H 0.235169 0.180929 0.995216 0.160 Uiso 1 1 calc R U . . .
H2 H 0.233389 0.224934 0.944525 0.160 Uiso 1 1 calc R U . . .
H3 H 0.269576 0.260246 0.989400 0.160 Uiso 1 1 calc R U . . .
H7 H 1.575(2) 0.6169(11) 0.5491(8) 0.021(5) Uiso 1 1 d . . . . .
H9 H 0.835(2) 0.6232(12) 0.8235(9) 0.031(6) Uiso 1 1 d . . . . .
H4 H 0.130(3) -0.0532(13) 0.8188(9) 0.034(6) Uiso 1 1 d . . . . .
H5 H 1.726(3) 0.5540(14) 0.5472(10) 0.041(7) Uiso 1 1 d . . . . .
H6 H 0.977(3) 0.6580(15) 0.7785(11) 0.051(8) Uiso 1 1 d . . . . .
H8 H 0.976(3) 0.6664(13) 0.8453(9) 0.035(6) Uiso 1 1 d . . . . .
H10 H 1.676(3) 0.6155(15) 0.5987(10) 0.047(7) Uiso 1 1 d . . . . .
H11 H 0.254(3) -0.1232(15) 0.8035(11) 0.051(8) Uiso 1 1 d . . . . .
H12 H 0.159(3) -0.1234(14) 0.8695(11) 0.046(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9941(13) . ?
Mg1 O2 2.0737(12) . ?
Mg1 N1 2.1167(16) . ?
Mg1 N2 2.1346(14) . ?
Mg1 B1 2.6513(19) . ?
Mg1 B2 2.855(2) . ?
Mg1 C21 2.8586(18) . ?
Mg1 H9 1.99(3) . ?
O1 C1 1.452(2) . ?
O1 B1 1.515(2) . ?
N1 C21 1.297(2) . ?
N1 C13 1.448(2) . ?
C1 C3 1.519(2) . ?
C1 C2 1.522(3) . ?
C1 C4 1.557(2) . ?
B1 O3 1.434(2) . ?
B1 O4 1.446(2) . ?
B1 O2 1.525(2) . ?
Mg2 O6 1.9894(13) . ?
Mg2 O5 2.0624(15) . ?
Mg2 N4 2.1140(17) . ?
Mg2 N3 2.1470(18) . ?
Mg2 B3 2.641(2) . ?
Mg2 C57 2.828(2) . ?
Mg2 B4 2.831(2) . ?
Mg2 C54 2.863(2) . ?
Mg2 H7 2.00(2) . ?
O2 C7 1.4547(19) . ?
N2 C24 1.296(2) . ?
N2 C26 1.436(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 C23 1.680(2) . ?
B2 H9 1.20(3) . ?
B2 H6 1.14(3) . ?
B2 H8 1.17(3) . ?
Mg3 O10 1.9892(14) . ?
Mg3 O9 2.0643(14) . ?
Mg3 N5 2.1072(18) . ?
Mg3 N6 2.1467(18) . ?
Mg3 B5 2.637(2) . ?
Mg3 C87 2.861(2) . ?
Mg3 B6 2.870(2) . ?
Mg3 H4 1.98(2) . ?
O3 C10 1.438(2) . ?
N3 C54 1.296(3) . ?
N3 C46 1.439(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 O7 1.438(3) . ?
B3 O8 1.439(3) . ?
B3 O5 1.506(2) . ?
B3 O6 1.522(3) . ?
O4 C4 1.430(2) . ?
N4 C57 1.292(3) . ?
N4 C59 1.445(2) . ?
C4 C5 1.520(2) . ?
C4 C6 1.531(3) . ?
B4 C56 1.684(3) . ?
B4 H7 1.16(2) . ?
B4 H5 1.16(3) . ?
B4 H10 1.18(3) . ?
O5 C34 1.461(2) . ?
N5 C87 1.297(2) . ?
N5 C79 1.443(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B5 O11 1.432(2) . ?
B5 O12 1.438(3) . ?
B5 O10 1.514(3) . ?
B5 O9 1.526(2) . ?
O6 C40 1.444(2) . ?
N6 C90 1.293(3) . ?
N6 C92 1.439(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
B6 C89 1.687(3) . ?
B6 H4 1.18(3) . ?
B6 H11 1.15(3) . ?
B6 H12 1.16(3) . ?
O7 C37 1.432(2) . ?
C7 C9 1.517(3) . ?
C7 C8 1.530(2) . ?
C7 C10 1.564(3) . ?
O8 C43 1.424(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C67 1.450(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O10 C73 1.452(2) . ?
C10 C12 1.528(2) . ?
C10 C11 1.532(3) . ?
O11 C76 1.425(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O12 C70 1.434(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(3) . ?
C13 C19 1.402(3) . ?
C14 C16 1.396(3) . ?
C14 C15 1.500(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.502(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.495(3) . ?
C21 C23 1.501(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.495(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.493(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.404(2) . ?
C26 C32 1.404(3) . ?
C27 C29 1.397(3) . ?
C27 C28 1.502(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.501(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.519(3) . ?
C34 C35 1.527(3) . ?
C34 C37 1.561(3) . ?
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 C39 1.517(3) . ?
C37 C38 1.519(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.518(3) . ?
C40 C41 1.524(3) . ?
C40 C43 1.559(3) . ?
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 1.516(3) . ?
C43 C45 1.524(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C52 1.405(3) . ?
C46 C47 1.409(3) . ?
C47 C49 1.389(3) . ?
C47 C48 1.502(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.511(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.486(3) . ?
C54 C55 1.505(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.492(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.499(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C65 1.398(3) . ?
C59 C60 1.403(3) . ?
C60 C62 1.395(3) . ?
C60 C61 1.495(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.374(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.502(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.522(3) . ?
C67 C69 1.533(3) . ?
C67 C70 1.551(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.522(3) . ?
C70 C71 1.529(3) . ?
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 C75 1.512(3) . ?
C73 C74 1.517(3) . ?
C73 C76 1.560(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.522(3) . ?
C76 C77 1.527(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C85 1.399(3) . ?
C79 C80 1.399(3) . ?
C80 C82 1.396(3) . ?
C80 C81 1.493(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.376(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.379(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.506(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.494(3) . ?
C87 C89 1.494(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.486(3) . ?
C89 H89 1.0000 . ?
C90 C91 1.503(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C98 1.397(4) . ?
C92 C93 1.404(4) . ?
C93 C95 1.394(5) . ?
C93 C94 1.491(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.369(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.362(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.389(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.500(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.481(6) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.483(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.497(6) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.456(6) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 C105 1.566(7) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C105 H1 0.9800 . ?
C105 H2 0.9800 . ?
C105 H3 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 O2 69.23(5) . . ?
O1 Mg1 N1 128.94(6) . . ?
O2 Mg1 N1 115.91(6) . . ?
O1 Mg1 N2 97.28(6) . . ?
O2 Mg1 N2 154.76(6) . . ?
N1 Mg1 N2 89.24(6) . . ?
O1 Mg1 B1 34.53(5) . . ?
O2 Mg1 B1 35.02(5) . . ?
N1 Mg1 B1 133.87(6) . . ?
N2 Mg1 B1 126.81(6) . . ?
O1 Mg1 B2 154.72(6) . . ?
O2 Mg1 B2 107.68(6) . . ?
N1 Mg1 B2 75.71(6) . . ?
N2 Mg1 B2 75.12(6) . . ?
B1 Mg1 B2 135.09(6) . . ?
O1 Mg1 C21 148.10(5) . . ?
O2 Mg1 C21 129.18(5) . . ?
N1 Mg1 C21 24.99(5) . . ?
N2 Mg1 C21 73.35(5) . . ?
B1 Mg1 C21 157.38(6) . . ?
B2 Mg1 C21 53.58(6) . . ?
O1 Mg1 H9 138.7(7) . . ?
O2 Mg1 H9 90.2(7) . . ?
N1 Mg1 H9 92.1(7) . . ?
N2 Mg1 H9 86.5(7) . . ?
B1 Mg1 H9 115.1(7) . . ?
B2 Mg1 H9 20.1(7) . . ?
C21 Mg1 H9 72.3(7) . . ?
C1 O1 B1 109.00(12) . . ?
C1 O1 Mg1 132.20(10) . . ?
B1 O1 Mg1 97.21(10) . . ?
C21 N1 C13 119.27(15) . . ?
C21 N1 Mg1 111.45(12) . . ?
C13 N1 Mg1 128.35(11) . . ?
O1 C1 C3 109.66(14) . . ?
O1 C1 C2 106.92(14) . . ?
C3 C1 C2 110.01(15) . . ?
O1 C1 C4 101.71(12) . . ?
C3 C1 C4 114.64(15) . . ?
C2 C1 C4 113.28(15) . . ?
O3 B1 O4 111.73(14) . . ?
O3 B1 O1 119.74(14) . . ?
O4 B1 O1 103.56(13) . . ?
O3 B1 O2 103.36(13) . . ?
O4 B1 O2 119.72(15) . . ?
O1 B1 O2 99.02(12) . . ?
O3 B1 Mg1 118.42(11) . . ?
O4 B1 Mg1 129.77(12) . . ?
O1 B1 Mg1 48.26(7) . . ?
O2 B1 Mg1 51.31(7) . . ?
O6 Mg2 O5 69.57(6) . . ?
O6 Mg2 N4 129.23(6) . . ?
O5 Mg2 N4 110.25(6) . . ?
O6 Mg2 N3 102.83(6) . . ?
O5 Mg2 N3 160.44(7) . . ?
N4 Mg2 N3 88.65(7) . . ?
O6 Mg2 B3 34.92(6) . . ?
O5 Mg2 B3 34.67(6) . . ?
N4 Mg2 B3 127.35(7) . . ?
N3 Mg2 B3 134.85(7) . . ?
O6 Mg2 C57 151.80(6) . . ?
O5 Mg2 C57 121.54(6) . . ?
N4 Mg2 C57 25.44(6) . . ?
N3 Mg2 C57 73.87(6) . . ?
B3 Mg2 C57 149.37(7) . . ?
O6 Mg2 B4 153.86(7) . . ?
O5 Mg2 B4 102.81(7) . . ?
N4 Mg2 B4 76.89(7) . . ?
N3 Mg2 B4 75.87(7) . . ?
B3 Mg2 B4 132.34(8) . . ?
C57 Mg2 B4 53.74(6) . . ?
O6 Mg2 C54 127.89(6) . . ?
O5 Mg2 C54 154.66(6) . . ?
N4 Mg2 C54 74.40(6) . . ?
N3 Mg2 C54 25.16(6) . . ?
B3 Mg2 C54 156.96(7) . . ?
C57 Mg2 C54 53.66(6) . . ?
B4 Mg2 C54 52.99(7) . . ?
O6 Mg2 H7 135.6(6) . . ?
O5 Mg2 H7 87.8(6) . . ?
N4 Mg2 H7 93.9(6) . . ?
N3 Mg2 H7 85.8(6) . . ?
B3 Mg2 H7 113.6(7) . . ?
C57 Mg2 H7 72.6(6) . . ?
B4 Mg2 H7 19.7(6) . . ?
C54 Mg2 H7 66.9(6) . . ?
C7 O2 B1 105.32(12) . . ?
C7 O2 Mg1 142.75(10) . . ?
B1 O2 Mg1 93.67(9) . . ?
C24 N2 C26 120.42(14) . . ?
C24 N2 Mg1 111.74(11) . . ?
C26 N2 Mg1 127.21(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 B2 Mg1 75.56(9) . . ?
C23 B2 H9 109.6(11) . . ?
Mg1 B2 H9 34.6(11) . . ?
C23 B2 H6 110.3(15) . . ?
Mg1 B2 H6 115.2(16) . . ?
H9 B2 H6 107.6(19) . . ?
C23 B2 H8 110.4(12) . . ?
Mg1 B2 H8 126.6(13) . . ?
H9 B2 H8 107.1(17) . . ?
H6 B2 H8 112(2) . . ?
O10 Mg3 O9 69.56(5) . . ?
O10 Mg3 N5 130.88(6) . . ?
O9 Mg3 N5 113.81(7) . . ?
O10 Mg3 N6 99.00(6) . . ?
O9 Mg3 N6 157.75(7) . . ?
N5 Mg3 N6 88.20(7) . . ?
O10 Mg3 B5 34.77(6) . . ?
O9 Mg3 B5 35.31(6) . . ?
N5 Mg3 B5 134.52(7) . . ?
N6 Mg3 B5 128.83(7) . . ?
O10 Mg3 C87 150.46(6) . . ?
O9 Mg3 C87 126.57(6) . . ?
N5 Mg3 C87 24.83(6) . . ?
N6 Mg3 C87 72.66(6) . . ?
B5 Mg3 C87 157.06(7) . . ?
O10 Mg3 B6 152.46(8) . . ?
O9 Mg3 B6 107.11(7) . . ?
N5 Mg3 B6 76.19(7) . . ?
N6 Mg3 B6 73.86(7) . . ?
B5 Mg3 B6 133.05(7) . . ?
C87 Mg3 B6 53.86(7) . . ?
O10 Mg3 H4 137.5(8) . . ?
O9 Mg3 H4 91.5(7) . . ?
N5 Mg3 H4 91.4(8) . . ?
N6 Mg3 H4 84.5(7) . . ?
B5 Mg3 H4 114.6(8) . . ?
C87 Mg3 H4 71.1(8) . . ?
B6 Mg3 H4 18.5(7) . . ?
B1 O3 C10 111.63(13) . . ?
C54 N3 C46 119.61(17) . . ?
C54 N3 Mg2 110.06(13) . . ?
C46 N3 Mg2 129.23(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 B3 O8 110.14(16) . . ?
O7 B3 O5 104.36(15) . . ?
O8 B3 O5 120.24(17) . . ?
O7 B3 O6 119.67(17) . . ?
O8 B3 O6 103.41(15) . . ?
O5 B3 O6 99.58(14) . . ?
O7 B3 Mg2 123.93(13) . . ?
O8 B3 Mg2 125.86(14) . . ?
O5 B3 Mg2 51.16(8) . . ?
O6 B3 Mg2 48.45(8) . . ?
C4 O4 B1 110.19(12) . . ?
C57 N4 C59 119.76(16) . . ?
C57 N4 Mg2 109.92(13) . . ?
C59 N4 Mg2 128.84(12) . . ?
O4 C4 C5 109.22(14) . . ?
O4 C4 C6 108.35(14) . . ?
C5 C4 C6 109.49(15) . . ?
O4 C4 C1 102.70(13) . . ?
C5 C4 C1 113.46(15) . . ?
C6 C4 C1 113.26(14) . . ?
C56 B4 Mg2 75.32(10) . . ?
C56 B4 H7 109.7(11) . . ?
Mg2 B4 H7 35.6(11) . . ?
C56 B4 H5 111.9(14) . . ?
Mg2 B4 H5 131.2(13) . . ?
H7 B4 H5 107.9(17) . . ?
C56 B4 H10 109.5(14) . . ?
Mg2 B4 H10 108.0(13) . . ?
H7 B4 H10 103.9(18) . . ?
H5 B4 H10 113.5(19) . . ?
C34 O5 B3 105.94(14) . . ?
C34 O5 Mg2 142.29(11) . . ?
B3 O5 Mg2 94.17(11) . . ?
C87 N5 C79 120.62(17) . . ?
C87 N5 Mg3 112.16(14) . . ?
C79 N5 Mg3 126.73(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O11 B5 O12 111.66(16) . . ?
O11 B5 O10 104.12(15) . . ?
O12 B5 O10 119.22(18) . . ?
O11 B5 O9 119.76(18) . . ?
O12 B5 O9 103.26(15) . . ?
O10 B5 O9 99.07(14) . . ?
O11 B5 Mg3 131.93(14) . . ?
O12 B5 Mg3 116.31(12) . . ?
O10 B5 Mg3 48.53(8) . . ?
O9 B5 Mg3 51.41(8) . . ?
C40 O6 B3 107.32(14) . . ?
C40 O6 Mg2 139.73(12) . . ?
B3 O6 Mg2 96.63(10) . . ?
C90 N6 C92 120.21(17) . . ?
C90 N6 Mg3 112.18(14) . . ?
C92 N6 Mg3 127.07(12) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C89 B6 Mg3 75.58(10) . . ?
C89 B6 H4 107.4(12) . . ?
Mg3 B6 H4 32.2(12) . . ?
C89 B6 H11 109.5(15) . . ?
Mg3 B6 H11 118.7(15) . . ?
H4 B6 H11 103(2) . . ?
C89 B6 H12 109.0(15) . . ?
Mg3 B6 H12 117.9(14) . . ?
H4 B6 H12 110.9(19) . . ?
H11 B6 H12 117(2) . . ?
C37 O7 B3 111.43(15) . . ?
O2 C7 C9 111.39(14) . . ?
O2 C7 C8 106.76(13) . . ?
C9 C7 C8 109.23(15) . . ?
O2 C7 C10 101.44(13) . . ?
C9 C7 C10 114.59(15) . . ?
C8 C7 C10 112.97(15) . . ?
C43 O8 B3 111.78(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C67 O9 B5 104.48(14) . . ?
C67 O9 Mg3 141.53(11) . . ?
B5 O9 Mg3 93.28(10) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C73 O10 B5 108.21(13) . . ?
C73 O10 Mg3 136.16(12) . . ?
B5 O10 Mg3 96.70(10) . . ?
O3 C10 C12 108.59(14) . . ?
O3 C10 C11 109.20(14) . . ?
C12 C10 C11 108.62(15) . . ?
O3 C10 C7 104.02(13) . . ?
C12 C10 C7 113.90(14) . . ?
C11 C10 C7 112.29(15) . . ?
C76 O11 B5 110.42(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C70 O12 B5 111.20(16) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C19 121.61(17) . . ?
C14 C13 N1 117.99(15) . . ?
C19 C13 N1 120.34(16) . . ?
C16 C14 C13 118.73(17) . . ?
C16 C14 C15 120.28(17) . . ?
C13 C14 C15 120.99(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 120.52(18) . . ?
C17 C16 H16 119.7 . . ?
C14 C16 H16 119.7 . . ?
C16 C17 C18 120.27(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.12(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C13 117.72(17) . . ?
C18 C19 C20 119.58(17) . . ?
C13 C19 C20 122.67(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 123.99(16) . . ?
N1 C21 C23 120.82(16) . . ?
C22 C21 C23 114.97(15) . . ?
N1 C21 Mg1 43.57(9) . . ?
C22 C21 Mg1 163.91(12) . . ?
C23 C21 Mg1 77.58(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 118.16(15) . . ?
C24 C23 B2 106.79(15) . . ?
C21 C23 B2 108.00(14) . . ?
C24 C23 H23 107.8 . . ?
C21 C23 H23 107.8 . . ?
B2 C23 H23 107.8 . . ?
N2 C24 C25 124.63(17) . . ?
N2 C24 C23 119.80(15) . . ?
C25 C24 C23 115.39(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C32 120.84(17) . . ?
C27 C26 N2 120.16(16) . . ?
C32 C26 N2 118.88(15) . . ?
C29 C27 C26 118.19(18) . . ?
C29 C27 C28 119.23(17) . . ?
C26 C27 C28 122.58(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 121.46(18) . . ?
C30 C29 H29 119.3 . . ?
C27 C29 H29 119.3 . . ?
C29 C30 C31 119.66(18) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 121.15(18) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C26 118.68(17) . . ?
C31 C32 C33 120.44(17) . . ?
C26 C32 C33 120.88(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 C36 111.67(16) . . ?
O5 C34 C35 106.72(16) . . ?
C36 C34 C35 109.50(17) . . ?
O5 C34 C37 101.39(15) . . ?
C36 C34 C37 113.86(17) . . ?
C35 C34 C37 113.27(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C39 108.88(16) . . ?
O7 C37 C38 109.25(17) . . ?
C39 C37 C38 109.01(17) . . ?
O7 C37 C34 103.21(15) . . ?
C39 C37 C34 113.82(18) . . ?
C38 C37 C34 112.42(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 C42 110.19(16) . . ?
O6 C40 C41 106.17(16) . . ?
C42 C40 C41 110.11(19) . . ?
O6 C40 C43 101.46(15) . . ?
C42 C40 C43 115.25(19) . . ?
C41 C40 C43 112.94(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 C44 108.29(19) . . ?
O8 C43 C45 108.25(19) . . ?
C44 C43 C45 110.3(2) . . ?
O8 C43 C40 103.28(15) . . ?
C44 C43 C40 113.20(19) . . ?
C45 C43 C40 113.08(19) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C46 C47 120.81(18) . . ?
C52 C46 N3 120.24(18) . . ?
C47 C46 N3 118.90(18) . . ?
C49 C47 C46 118.4(2) . . ?
C49 C47 C48 120.16(19) . . ?
C46 C47 C48 121.47(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C47 121.4(2) . . ?
C50 C49 H49 119.3 . . ?
C47 C49 H49 119.3 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.8(2) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C46 118.9(2) . . ?
C51 C52 C53 118.4(2) . . ?
C46 C52 C53 122.64(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 C56 120.40(17) . . ?
N3 C54 C55 124.25(18) . . ?
C56 C54 C55 115.09(16) . . ?
N3 C54 Mg2 44.78(10) . . ?
C56 C54 Mg2 76.63(11) . . ?
C55 C54 Mg2 161.29(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C57 119.26(16) . . ?
C54 C56 B4 106.34(16) . . ?
C57 C56 B4 107.18(17) . . ?
C54 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
B4 C56 H56 107.9 . . ?
N4 C57 C56 121.56(17) . . ?
N4 C57 C58 123.55(18) . . ?
C56 C57 C58 114.68(16) . . ?
N4 C57 Mg2 44.65(10) . . ?
C56 C57 Mg2 77.77(10) . . ?
C58 C57 Mg2 161.67(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C65 C59 C60 121.38(18) . . ?
C65 C59 N4 119.74(18) . . ?
C60 C59 N4 118.81(18) . . ?
C62 C60 C59 118.1(2) . . ?
C62 C60 C61 120.3(2) . . ?
C59 C60 C61 121.60(19) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C60 121.2(2) . . ?
C63 C62 H62 119.4 . . ?
C60 C62 H62 119.4 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 120.7(2) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C59 C65 C64 118.4(2) . . ?
C59 C65 C66 121.40(18) . . ?
C64 C65 C66 120.2(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O9 C67 C68 111.42(16) . . ?
O9 C67 C69 106.51(17) . . ?
C68 C67 C69 109.0(2) . . ?
O9 C67 C70 101.69(17) . . ?
C68 C67 C70 114.62(19) . . ?
C69 C67 C70 113.09(18) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O12 C70 C72 109.19(17) . . ?
O12 C70 C71 108.5(2) . . ?
C72 C70 C71 108.66(19) . . ?
O12 C70 C67 103.90(16) . . ?
C72 C70 C67 113.6(2) . . ?
C71 C70 C67 112.68(18) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O10 C73 C75 107.28(17) . . ?
O10 C73 C74 109.79(15) . . ?
C75 C73 C74 110.57(19) . . ?
O10 C73 C76 101.54(14) . . ?
C75 C73 C76 113.03(16) . . ?
C74 C73 C76 114.03(17) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O11 C76 C78 109.00(15) . . ?
O11 C76 C77 108.48(16) . . ?
C78 C76 C77 109.58(17) . . ?
O11 C76 C73 102.38(14) . . ?
C78 C76 C73 113.37(17) . . ?
C77 C76 C73 113.63(16) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C85 C79 C80 121.19(19) . . ?
C85 C79 N5 119.33(18) . . ?
C80 C79 N5 119.38(18) . . ?
C82 C80 C79 118.5(2) . . ?
C82 C80 C81 119.7(2) . . ?
C79 C80 C81 121.84(19) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C80 120.8(2) . . ?
C83 C82 H82 119.6 . . ?
C80 C82 H82 119.6 . . ?
C82 C83 C84 119.9(2) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C83 C84 C85 121.5(2) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C79 118.1(2) . . ?
C84 C85 C86 121.0(2) . . ?
C79 C85 C86 120.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N5 C87 C88 123.07(19) . . ?
N5 C87 C89 120.78(18) . . ?
C88 C87 C89 116.08(16) . . ?
N5 C87 Mg3 43.01(10) . . ?
C88 C87 Mg3 163.23(14) . . ?
C89 C87 Mg3 78.21(11) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C87 118.04(16) . . ?
C90 C89 B6 105.48(18) . . ?
C87 C89 B6 109.20(17) . . ?
C90 C89 H89 107.9 . . ?
C87 C89 H89 107.9 . . ?
B6 C89 H89 107.9 . . ?
N6 C90 C89 119.81(17) . . ?
N6 C90 C91 124.2(2) . . ?
C89 C90 C91 115.83(17) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C98 C92 C93 121.5(2) . . ?
C98 C92 N6 120.4(2) . . ?
C93 C92 N6 118.0(2) . . ?
C95 C93 C92 117.4(3) . . ?
C95 C93 C94 121.3(3) . . ?
C92 C93 C94 121.3(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C93 121.5(4) . . ?
C96 C95 H95 119.3 . . ?
C93 C95 H95 119.3 . . ?
C97 C96 C95 120.1(3) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C96 C97 C98 121.6(4) . . ?
C96 C97 H97 119.2 . . ?
C98 C97 H97 119.2 . . ?
C97 C98 C92 117.9(3) . . ?
C97 C98 C99 119.5(3) . . ?
C92 C98 C99 122.6(2) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C100 C101 C102 113.7(4) . . ?
C100 C101 H10D 108.8 . . ?
C102 C101 H10D 108.8 . . ?
C100 C101 H10E 108.8 . . ?
C102 C101 H10E 108.8 . . ?
H10D C101 H10E 107.7 . . ?
C101 C102 C103 116.0(4) . . ?
C101 C102 H10F 108.3 . . ?
C103 C102 H10F 108.3 . . ?
C101 C102 H10G 108.3 . . ?
C103 C102 H10G 108.3 . . ?
H10F C102 H10G 107.4 . . ?
C104 C103 C102 117.6(4) . . ?
C104 C103 H10H 107.9 . . ?
C102 C103 H10H 107.9 . . ?
C104 C103 H10I 107.9 . . ?
C102 C103 H10I 107.9 . . ?
H10H C103 H10I 107.2 . . ?
C103 C104 C105 112.7(4) . . ?
C103 C104 H10J 109.0 . . ?
C105 C104 H10J 109.0 . . ?
C103 C104 H10K 109.0 . . ?
C105 C104 H10K 109.0 . . ?
H10J C104 H10K 107.8 . . ?
C104 C105 H1 109.5 . . ?
C104 C105 H2 109.5 . . ?
H1 C105 H2 109.5 . . ?
C104 C105 H3 109.5 . . ?
H1 C105 H3 109.5 . . ?
H2 C105 H3 109.5 . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_Cj1339
_database_code_depnum_ccdc_archive 'CCDC 1902616'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H93 B2 Mg2 N4 O4'
_chemical_formula_weight         1016.63

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8368(2)
_cell_length_b                   13.1697(2)
_cell_length_c                   28.4900(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.4760(10)
_cell_angle_gamma                90
_cell_volume                     6168.07(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24497
_cell_measurement_theta_min      3.1780
_cell_measurement_theta_max      77.3160

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51622
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         6.348
_diffrn_reflns_theta_max         68.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11421
_reflns_number_gt                9756
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0950P)²+2.7189P] 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         11421
_refine_ls_number_parameters     719
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.078
_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 0.23436(3) 0.78810(4) 0.57086(2) 0.01534(14) Uani 1 1 d . . . . .
O1 O 0.45694(8) 0.83342(10) 0.61567(4) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.23060(9) 0.88058(12) 0.50719(5) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.52393(11) 0.77485(14) 0.60722(6) 0.0201(4) Uani 1 1 d . . . . .
B1 B 0.38623(12) 0.76854(16) 0.60470(7) 0.0190(4) Uani 1 1 d . . . . .
Mg2 Mg 0.33025(3) 0.55738(5) 0.61040(2) 0.01668(15) Uani 1 1 d . . . . .
O2 O 0.41821(7) 0.66122(10) 0.61212(4) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.19778(9) 0.91961(12) 0.60719(5) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.60277(12) 0.82235(16) 0.63452(7) 0.0260(4) Uani 1 1 d . . . . .
H2A H 0.611327 0.887495 0.619745 0.039 Uiso 1 1 calc R U . . .
H2B H 0.648302 0.776743 0.633357 0.039 Uiso 1 1 calc R U . . .
H2C H 0.599506 0.833405 0.668071 0.039 Uiso 1 1 calc R U . . .
B2 B 0.05588(12) 0.84235(17) 0.52506(7) 0.0208(4) Uani 1 1 d . . . . .
H2D H 0.010102 0.849986 0.541517 0.025 Uiso 1 1 calc R U . . .
H2E H 0.033667 0.824357 0.491017 0.025 Uiso 1 1 calc R U . . .
O3 O 0.23391(7) 0.63926(10) 0.58573(4) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.34851(9) 0.43401(12) 0.57014(5) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.52283(12) 0.77455(16) 0.55330(6) 0.0260(4) Uani 1 1 d . . . . .
H3A H 0.476158 0.734976 0.536237 0.039 Uiso 1 1 calc R U . . .
H3B H 0.573228 0.744037 0.547962 0.039 Uiso 1 1 calc R U . . .
H3C H 0.518405 0.844450 0.541214 0.039 Uiso 1 1 calc R U . . .
O4 O 0.11379(7) 0.76206(10) 0.54916(4) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.34979(10) 0.47113(12) 0.67277(5) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.50707(10) 0.66772(14) 0.62566(6) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.54610(11) 0.58325(15) 0.60215(7) 0.0245(4) Uani 1 1 d . . . . .
H5A H 0.537884 0.518190 0.617115 0.037 Uiso 1 1 calc R U . . .
H5B H 0.604501 0.596453 0.606413 0.037 Uiso 1 1 calc R U . . .
H5C H 0.521074 0.580601 0.567758 0.037 Uiso 1 1 calc R U . . .
C6 C 0.53146(12) 0.65934(16) 0.68020(6) 0.0257(4) Uani 1 1 d . . . . .
H6A H 0.509519 0.717391 0.694798 0.038 Uiso 1 1 calc R U . . .
H6B H 0.590909 0.659011 0.690308 0.038 Uiso 1 1 calc R U . . .
H6C H 0.509630 0.596221 0.690575 0.038 Uiso 1 1 calc R U . . .
C7 C 0.15428(11) 0.60494(14) 0.58961(6) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.15054(12) 0.48910(15) 0.58534(7) 0.0269(4) Uani 1 1 d . . . . .
H8A H 0.166977 0.468228 0.555815 0.040 Uiso 1 1 calc R U . . .
H8B H 0.094836 0.466081 0.584308 0.040 Uiso 1 1 calc R U . . .
H8C H 0.187412 0.458813 0.613171 0.040 Uiso 1 1 calc R U . . .
C9 C 0.14292(12) 0.63476(16) 0.63952(6) 0.0256(4) Uani 1 1 d . . . . .
H9A H 0.183940 0.600378 0.664003 0.038 Uiso 1 1 calc R U . . .
H9B H 0.088471 0.614609 0.643020 0.038 Uiso 1 1 calc R U . . .
H9C H 0.149066 0.708438 0.643576 0.038 Uiso 1 1 calc R U . . .
C10 C 0.09004(11) 0.65626(14) 0.54870(6) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.09322(12) 0.61078(16) 0.49988(7) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.063089 0.654478 0.474288 0.041 Uiso 1 1 calc R U . . .
H11B H 0.068629 0.543001 0.497123 0.041 Uiso 1 1 calc R U . . .
H11C H 0.149979 0.605665 0.496889 0.041 Uiso 1 1 calc R U . . .
C12 C 0.00377(11) 0.64806(16) 0.55709(7) 0.0266(4) Uani 1 1 d . . . . .
H12A H -0.001343 0.690943 0.584395 0.040 Uiso 1 1 calc R U . . .
H12B H -0.007632 0.577312 0.564021 0.040 Uiso 1 1 calc R U . . .
H12C H -0.035125 0.670668 0.528242 0.040 Uiso 1 1 calc R U . . .
C13 C 0.28466(11) 0.87787(14) 0.47386(6) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.35174(11) 0.94242(15) 0.48190(6) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.36900(12) 1.01297(16) 0.52459(7) 0.0262(4) Uani 1 1 d . . . . .
H15A H 0.318911 1.048416 0.527099 0.039 Uiso 1 1 calc R U . . .
H15B H 0.410239 1.062721 0.520470 0.039 Uiso 1 1 calc R U . . .
H15C H 0.389077 0.973607 0.553952 0.039 Uiso 1 1 calc R U . . .
C16 C 0.40215(11) 0.94326(15) 0.44877(6) 0.0227(4) Uani 1 1 d . . . . .
H16 H 0.448034 0.987104 0.454218 0.027 Uiso 1 1 calc R U . . .
C17 C 0.38709(11) 0.88187(15) 0.40813(6) 0.0228(4) Uani 1 1 d . . . . .
C18 C 0.44012(13) 0.88919(17) 0.37160(7) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.432060 0.828772 0.351034 0.046 Uiso 1 1 calc R U . . .
H18B H 0.497346 0.893582 0.388328 0.046 Uiso 1 1 calc R U . . .
H18C H 0.425289 0.949944 0.351783 0.046 Uiso 1 1 calc R U . . .
C19 C 0.32085(12) 0.81736(15) 0.40167(6) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.310580 0.773598 0.374524 0.029 Uiso 1 1 calc R U . . .
C20 C 0.26826(12) 0.81408(15) 0.43367(6) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.19537(14) 0.74576(18) 0.42299(7) 0.0345(5) Uani 1 1 d . . . . .
H21A H 0.209460 0.679730 0.438406 0.052 Uiso 1 1 calc R U . . .
H21B H 0.177960 0.736445 0.388151 0.052 Uiso 1 1 calc R U . . .
H21C H 0.151032 0.776441 0.435428 0.052 Uiso 1 1 calc R U . . .
C22 C 0.14958(12) 1.00119(16) 0.45070(6) 0.0253(4) Uani 1 1 d . . . . .
H22A H 0.199043 1.034433 0.445498 0.038 Uiso 1 1 calc R U . . .
H22B H 0.108596 1.052770 0.452916 0.038 Uiso 1 1 calc R U . . .
H22C H 0.128375 0.955521 0.423753 0.038 Uiso 1 1 calc R U . . .
C23 C 0.16919(10) 0.94095(14) 0.49679(6) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.11039(10) 0.95128(15) 0.52887(6) 0.0193(4) Uani 1 1 d . . . . .
H24 H 0.071611 1.006730 0.515298 0.023 Uiso 1 1 calc R U . . .
C25 C 0.14196(10) 0.97485(14) 0.58088(6) 0.0179(4) Uani 1 1 d . . . . .
C26 C 0.10060(12) 1.06188(16) 0.59973(6) 0.0250(4) Uani 1 1 d . . . . .
H26A H 0.125849 1.073164 0.633678 0.038 Uiso 1 1 calc R U . . .
H26B H 0.042808 1.046073 0.596571 0.038 Uiso 1 1 calc R U . . .
H26C H 0.106120 1.123285 0.581270 0.038 Uiso 1 1 calc R U . . .
C27 C 0.21713(11) 0.93318(14) 0.65866(6) 0.0197(4) Uani 1 1 d . . . . .
C28 C 0.16207(11) 0.90015(15) 0.68625(6) 0.0229(4) Uani 1 1 d . . . . .
C29 C 0.07558(12) 0.86897(17) 0.66475(7) 0.0275(4) Uani 1 1 d . . . . .
H29A H 0.039092 0.926496 0.665816 0.041 Uiso 1 1 calc R U . . .
H29B H 0.060209 0.812194 0.683177 0.041 Uiso 1 1 calc R U . . .
H29C H 0.071296 0.847977 0.631294 0.041 Uiso 1 1 calc R U . . .
C30 C 0.18770(13) 0.90127(17) 0.73627(7) 0.0282(4) Uani 1 1 d . . . . .
H30 H 0.151717 0.876927 0.755214 0.034 Uiso 1 1 calc R U . . .
C31 C 0.26348(13) 0.93648(17) 0.75919(6) 0.0290(4) Uani 1 1 d . . . . .
C32 C 0.28974(16) 0.9358(2) 0.81334(7) 0.0443(6) Uani 1 1 d . . . . .
H32A H 0.297080 1.005742 0.825186 0.066 Uiso 1 1 calc R U . . .
H32B H 0.341203 0.898786 0.822905 0.066 Uiso 1 1 calc R U . . .
H32C H 0.247960 0.902319 0.827058 0.066 Uiso 1 1 calc R U . . .
C33 C 0.31434(12) 0.97500(16) 0.73092(6) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.365290 1.003168 0.746259 0.030 Uiso 1 1 calc R U . . .
C34 C 0.29302(11) 0.97361(14) 0.68098(6) 0.0210(4) Uani 1 1 d . . . . .
C35 C 0.34938(12) 1.01896(16) 0.65209(6) 0.0252(4) Uani 1 1 d . . . . .
H35A H 0.388878 1.063263 0.672765 0.038 Uiso 1 1 calc R U . . .
H35B H 0.317687 1.058665 0.625423 0.038 Uiso 1 1 calc R U . . .
H35C H 0.378207 0.964423 0.639311 0.038 Uiso 1 1 calc R U . . .
C36 C 0.30668(11) 0.40910(15) 0.52218(6) 0.0216(4) Uani 1 1 d . . . . .
C37 C 0.30901(11) 0.47512(15) 0.48390(6) 0.0219(4) Uani 1 1 d . . . . .
C38 C 0.35981(13) 0.56936(16) 0.49153(7) 0.0288(4) Uani 1 1 d . . . . .
H38A H 0.356341 0.603900 0.460679 0.043 Uiso 1 1 calc R U . . .
H38B H 0.416550 0.551253 0.505190 0.043 Uiso 1 1 calc R U . . .
H38C H 0.339810 0.614668 0.513700 0.043 Uiso 1 1 calc R U . . .
C39 C 0.26478(12) 0.44995(16) 0.43812(6) 0.0262(4) Uani 1 1 d . . . . .
H39 H 0.266076 0.494979 0.412249 0.031 Uiso 1 1 calc R U . . .
C40 C 0.21923(12) 0.36225(18) 0.42892(7) 0.0309(5) Uani 1 1 d . . . . .
C41 C 0.17374(15) 0.3360(2) 0.37860(8) 0.0455(6) Uani 1 1 d . . . . .
H41A H 0.136633 0.391563 0.365811 0.068 Uiso 1 1 calc R U . . .
H41B H 0.142465 0.273515 0.379450 0.068 Uiso 1 1 calc R U . . .
H41C H 0.212653 0.325881 0.357929 0.068 Uiso 1 1 calc R U . . .
C42 C 0.21718(13) 0.29849(17) 0.46755(7) 0.0314(5) Uani 1 1 d . . . . .
H42 H 0.186006 0.237843 0.462031 0.038 Uiso 1 1 calc R U . . .
C43 C 0.25926(12) 0.32063(16) 0.51399(7) 0.0269(4) Uani 1 1 d . . . . .
C44 C 0.25094(15) 0.25094(17) 0.55474(8) 0.0349(5) Uani 1 1 d . . . . .
H44A H 0.218943 0.191162 0.541772 0.052 Uiso 1 1 calc R U . . .
H44B H 0.223427 0.287000 0.576781 0.052 Uiso 1 1 calc R U . . .
H44C H 0.305055 0.229412 0.572098 0.052 Uiso 1 1 calc R U . . .
C45 C 0.41418(11) 0.38004(14) 0.58971(6) 0.0215(4) Uani 1 1 d . . . . .
C46 C 0.45629(13) 0.31752(17) 0.55792(7) 0.0298(5) Uani 1 1 d . . . . .
H46A H 0.427128 0.253273 0.549942 0.045 Uiso 1 1 calc R U . . .
H46B H 0.512328 0.303586 0.574871 0.045 Uiso 1 1 calc R U . . .
H46C H 0.456741 0.355121 0.528291 0.045 Uiso 1 1 calc R U . . .
C47 C 0.44900(12) 0.37887(15) 0.63947(7) 0.0246(4) Uani 1 1 d . . . . .
H47 H 0.502612 0.352254 0.648180 0.029 Uiso 1 1 calc R U . . .
C48 C 0.41526(12) 0.41163(15) 0.67784(6) 0.0235(4) Uani 1 1 d . . . . .
C49 C 0.45790(13) 0.37449(19) 0.72742(7) 0.0346(5) Uani 1 1 d . . . . .
H49A H 0.457654 0.428507 0.751046 0.052 Uiso 1 1 calc R U . . .
H49B H 0.514181 0.356160 0.727071 0.052 Uiso 1 1 calc R U . . .
H49C H 0.429344 0.314857 0.736099 0.052 Uiso 1 1 calc R U . . .
C50 C 0.30765(12) 0.47179(16) 0.71172(6) 0.0242(4) Uani 1 1 d . . . . .
C51 C 0.30463(12) 0.56029(17) 0.73854(6) 0.0267(4) Uani 1 1 d . . . . .
C52 C 0.34767(14) 0.65576(17) 0.72931(7) 0.0340(5) Uani 1 1 d . . . . .
H52A H 0.330337 0.712094 0.747226 0.051 Uiso 1 1 calc R U . . .
H52B H 0.334185 0.671252 0.694860 0.051 Uiso 1 1 calc R U . . .
H52C H 0.406560 0.646202 0.739837 0.051 Uiso 1 1 calc R U . . .
C53 C 0.26179(13) 0.55812(19) 0.77542(7) 0.0326(5) Uani 1 1 d . . . . .
H53 H 0.259422 0.618177 0.793543 0.039 Uiso 1 1 calc R U . . .
C54 C 0.22290(14) 0.4724(2) 0.78651(7) 0.0371(5) Uani 1 1 d . . . . .
C55 C 0.18114(18) 0.4711(2) 0.82851(9) 0.0547(7) Uani 1 1 d . . . . .
H55A H 0.136711 0.421520 0.822372 0.082 Uiso 1 1 calc R U . . .
H55B H 0.159152 0.538716 0.832496 0.082 Uiso 1 1 calc R U . . .
H55C H 0.220505 0.452331 0.857861 0.082 Uiso 1 1 calc R U . . .
C56 C 0.22506(14) 0.38621(19) 0.75892(7) 0.0362(5) Uani 1 1 d . . . . .
H56 H 0.197988 0.326626 0.765918 0.043 Uiso 1 1 calc R U . . .
C57 C 0.26588(13) 0.38430(17) 0.72109(7) 0.0293(5) Uani 1 1 d . . . . .
C58 C 0.26307(15) 0.28851(18) 0.69176(8) 0.0383(5) Uani 1 1 d . . . . .
H58A H 0.310731 0.246572 0.704976 0.057 Uiso 1 1 calc R U . . .
H58B H 0.263201 0.306160 0.658357 0.057 Uiso 1 1 calc R U . . .
H58C H 0.213437 0.250576 0.692876 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0059(4) 0.4882(6) 0.2822(2) 0.094(3) Uani 0.5 1 d D U P A -1
H59A H 0.056318 0.493508 0.306771 0.141 Uiso 0.5 1 calc R U P A -1
H59B H -0.040832 0.498660 0.297049 0.141 Uiso 0.5 1 calc R U P A -1
H59C H 0.005571 0.539933 0.257429 0.141 Uiso 0.5 1 calc R U P A -1
C60 C 0.0009(6) 0.3914(5) 0.2611(3) 0.099(3) Uani 0.5 1 d D . P A -1
H60A H -0.056415 0.372230 0.259832 0.119 Uiso 0.5 1 calc R U P A -1
H60B H 0.033127 0.349300 0.287194 0.119 Uiso 0.5 1 calc R U P A -1
C61 C 0.0168(4) 0.3437(5) 0.2186(2) 0.089(3) Uani 0.5 1 d D . P A -1
H61A H 0.076302 0.346855 0.221064 0.107 Uiso 0.5 1 calc R U P A -1
H61B H -0.008624 0.386682 0.190969 0.107 Uiso 0.5 1 calc R U P A -1
C62 C -0.0082(4) 0.2399(4) 0.20625(17) 0.0572(15) Uani 0.5 1 d D . P A -1
H62A H -0.068063 0.238411 0.202107 0.069 Uiso 0.5 1 calc R U P A -1
H62B H 0.014184 0.198279 0.235015 0.069 Uiso 0.5 1 calc R U P A -1
C63 C 0.0108(3) 0.1838(5) 0.16407(19) 0.073(2) Uani 0.5 1 d D . P A -1
H63A H 0.070296 0.180719 0.166640 0.087 Uiso 0.5 1 calc R U P A -1
H63B H -0.014369 0.218584 0.133691 0.087 Uiso 0.5 1 calc R U P A -1
C64 C -0.0247(4) 0.0748(5) 0.1648(3) 0.081(2) Uani 0.5 1 d D . P A -1
H64A H 0.003388 0.039531 0.194010 0.121 Uiso 0.5 1 calc R U P A -1
H64B H -0.016789 0.037269 0.136492 0.121 Uiso 0.5 1 calc R U P A -1
H64C H -0.082900 0.079042 0.164483 0.121 Uiso 0.5 1 calc R U P A -1
H1 H 0.3530(12) 0.7718(15) 0.5652(7) 0.016(5) Uiso 1 1 d . . . . .
H4 H 0.3412(13) 0.7881(16) 0.6296(7) 0.022(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 2.0057(14) . ?
Mg1 O4 2.0196(13) . ?
Mg1 N2 2.1740(16) . ?
Mg1 N1 2.1746(15) . ?
Mg1 B1 2.543(2) . ?
Mg1 C7 2.8693(19) . ?
Mg1 H1 2.05(2) . ?
Mg1 H4 2.18(2) . ?
O1 C1 1.429(2) . ?
O1 B1 1.444(2) . ?
N1 C23 1.287(2) . ?
N1 C13 1.451(2) . ?
C1 C2 1.521(3) . ?
C1 C3 1.532(2) . ?
C1 C4 1.553(3) . ?
B1 O2 1.511(2) . ?
B1 H1 1.144(19) . ?
B1 H4 1.17(2) . ?
Mg2 O3 1.9482(13) . ?
Mg2 O2 2.0086(14) . ?
Mg2 N3 2.0501(16) . ?
Mg2 N4 2.0744(15) . ?
Mg2 C45 2.8565(19) . ?
Mg2 C48 2.870(2) . ?
O2 C4 1.465(2) . ?
N2 C25 1.292(2) . ?
N2 C27 1.443(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 O4 1.500(2) . ?
B2 C24 1.694(3) . ?
B2 H2D 0.9900 . ?
B2 H2E 0.9900 . ?
O3 C7 1.442(2) . ?
N3 C45 1.331(2) . ?
N3 C36 1.433(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C10 1.449(2) . ?
N4 C48 1.335(3) . ?
N4 C50 1.440(2) . ?
C4 C5 1.519(2) . ?
C4 C6 1.523(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.526(2) . ?
C7 C8 1.531(3) . ?
C7 C10 1.562(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(2) . ?
C10 C12 1.526(2) . ?
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 1.393(3) . ?
C13 C20 1.399(3) . ?
C14 C16 1.399(2) . ?
C14 C15 1.508(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C19 1.382(3) . ?
C17 C18 1.514(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.402(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.499(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.508(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.492(2) . ?
C24 C25 1.495(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.500(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C34 1.403(3) . ?
C27 C28 1.408(2) . ?
C28 C30 1.397(3) . ?
C28 C29 1.510(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C33 1.392(3) . ?
C31 C32 1.510(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.507(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.402(3) . ?
C36 C43 1.403(3) . ?
C37 C39 1.395(3) . ?
C37 C38 1.496(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(3) . ?
C39 H39 0.9500 . ?
C40 C42 1.391(3) . ?
C40 C41 1.512(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.510(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.412(3) . ?
C45 C46 1.509(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.404(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.520(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.401(3) . ?
C50 C57 1.405(3) . ?
C51 C53 1.398(3) . ?
C51 C52 1.502(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.376(3) . ?
C53 H53 0.9500 . ?
C54 C56 1.385(3) . ?
C54 C55 1.513(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.398(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.508(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.404(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.439(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.451(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.503(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.556(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O3 Mg1 O4 81.33(5) . . ?
O3 Mg1 N2 131.57(5) . . ?
O4 Mg1 N2 84.92(6) . . ?
O3 Mg1 N1 136.29(6) . . ?
O4 Mg1 N1 89.63(5) . . ?
N2 Mg1 N1 89.47(6) . . ?
O3 Mg1 B1 82.55(6) . . ?
O4 Mg1 B1 163.86(7) . . ?
N2 Mg1 B1 105.38(6) . . ?
N1 Mg1 B1 102.63(6) . . ?
O3 Mg1 C7 27.84(5) . . ?
O4 Mg1 C7 55.43(5) . . ?
N2 Mg1 C7 112.84(5) . . ?
N1 Mg1 C7 134.11(6) . . ?
B1 Mg1 C7 108.58(6) . . ?
O3 Mg1 H1 87.8(6) . . ?
O4 Mg1 H1 152.9(5) . . ?
N2 Mg1 H1 120.1(6) . . ?
N1 Mg1 H1 81.2(5) . . ?
B1 Mg1 H1 26.1(5) . . ?
C7 Mg1 H1 115.6(6) . . ?
O3 Mg1 H4 83.0(6) . . ?
O4 Mg1 H4 147.6(5) . . ?
N2 Mg1 H4 84.6(6) . . ?
N1 Mg1 H4 120.8(6) . . ?
B1 Mg1 H4 27.4(5) . . ?
C7 Mg1 H4 101.5(6) . . ?
H1 Mg1 H4 53.3(8) . . ?
C1 O1 B1 106.73(14) . . ?
C23 N1 C13 116.81(14) . . ?
C23 N1 Mg1 114.53(11) . . ?
C13 N1 Mg1 128.52(11) . . ?
O1 C1 C2 108.98(15) . . ?
O1 C1 C3 109.35(15) . . ?
C2 C1 C3 109.52(15) . . ?
O1 C1 C4 102.99(13) . . ?
C2 C1 C4 113.81(15) . . ?
C3 C1 C4 111.92(15) . . ?
O1 B1 O2 105.73(14) . . ?
O1 B1 Mg1 137.44(13) . . ?
O2 B1 Mg1 116.52(12) . . ?
O1 B1 H1 113.3(10) . . ?
O2 B1 H1 104.9(10) . . ?
Mg1 B1 H1 52.0(10) . . ?
O1 B1 H4 110.5(11) . . ?
O2 B1 H4 112.2(11) . . ?
Mg1 B1 H4 58.6(10) . . ?
H1 B1 H4 110.1(14) . . ?
O3 Mg2 O2 100.60(6) . . ?
O3 Mg2 N3 116.78(6) . . ?
O2 Mg2 N3 110.75(6) . . ?
O3 Mg2 N4 125.29(6) . . ?
O2 Mg2 N4 111.86(6) . . ?
N3 Mg2 N4 91.73(6) . . ?
O3 Mg2 C45 142.05(6) . . ?
O2 Mg2 C45 99.60(5) . . ?
N3 Mg2 C45 25.29(6) . . ?
N4 Mg2 C45 74.64(6) . . ?
O3 Mg2 C48 150.19(5) . . ?
O2 Mg2 C48 100.41(6) . . ?
N3 Mg2 C48 74.41(6) . . ?
N4 Mg2 C48 25.37(6) . . ?
C45 Mg2 C48 52.69(5) . . ?
C4 O2 B1 107.16(13) . . ?
C4 O2 Mg2 138.76(11) . . ?
B1 O2 Mg2 113.26(10) . . ?
C25 N2 C27 119.73(14) . . ?
C25 N2 Mg1 114.69(11) . . ?
C27 N2 Mg1 123.89(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 B2 C24 106.15(14) . . ?
O4 B2 H2D 110.5 . . ?
C24 B2 H2D 110.5 . . ?
O4 B2 H2E 110.5 . . ?
C24 B2 H2E 110.5 . . ?
H2D B2 H2E 108.7 . . ?
C7 O3 Mg2 120.96(11) . . ?
C7 O3 Mg1 111.64(11) . . ?
Mg2 O3 Mg1 125.19(6) . . ?
C45 N3 C36 118.01(15) . . ?
C45 N3 Mg2 113.58(12) . . ?
C36 N3 Mg2 127.78(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 O4 B2 121.52(14) . . ?
C10 O4 Mg1 115.04(10) . . ?
B2 O4 Mg1 122.09(11) . . ?
C48 N4 C50 116.93(15) . . ?
C48 N4 Mg2 112.87(11) . . ?
C50 N4 Mg2 130.03(13) . . ?
O2 C4 C5 110.83(14) . . ?
O2 C4 C6 107.42(13) . . ?
C5 C4 C6 110.47(15) . . ?
O2 C4 C1 102.41(13) . . ?
C5 C4 C1 112.84(14) . . ?
C6 C4 C1 112.48(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C9 107.25(14) . . ?
O3 C7 C8 109.23(14) . . ?
C9 C7 C8 108.61(15) . . ?
O3 C7 C10 108.22(13) . . ?
C9 C7 C10 112.20(15) . . ?
C8 C7 C10 111.22(15) . . ?
O3 C7 Mg1 40.53(7) . . ?
C9 C7 Mg1 96.64(11) . . ?
C8 C7 Mg1 146.72(11) . . ?
C10 C7 Mg1 76.99(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 108.77(14) . . ?
O4 C10 C12 109.69(15) . . ?
C11 C10 C12 109.70(15) . . ?
O4 C10 C7 105.31(14) . . ?
C11 C10 C7 110.81(15) . . ?
C12 C10 C7 112.43(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C20 120.72(15) . . ?
C14 C13 N1 118.60(15) . . ?
C20 C13 N1 120.65(16) . . ?
C13 C14 C16 118.86(17) . . ?
C13 C14 C15 121.12(15) . . ?
C16 C14 C15 119.99(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 121.96(18) . . ?
C17 C16 H16 119.0 . . ?
C14 C16 H16 119.0 . . ?
C19 C17 C16 117.73(15) . . ?
C19 C17 C18 121.75(17) . . ?
C16 C17 C18 120.48(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 122.48(17) . . ?
C17 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C13 C20 C19 118.23(18) . . ?
C13 C20 C21 122.33(15) . . ?
C19 C20 C21 119.40(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 121.46(15) . . ?
N1 C23 C22 122.62(15) . . ?
C24 C23 C22 115.84(15) . . ?
C23 C24 C25 119.04(15) . . ?
C23 C24 B2 107.80(14) . . ?
C25 C24 B2 108.11(14) . . ?
C23 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
B2 C24 H24 107.1 . . ?
N2 C25 C24 121.09(15) . . ?
N2 C25 C26 123.95(15) . . ?
C24 C25 C26 114.87(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C27 C28 120.60(15) . . ?
C34 C27 N2 119.42(15) . . ?
C28 C27 N2 119.86(16) . . ?
C30 C28 C27 118.09(17) . . ?
C30 C28 C29 118.37(16) . . ?
C27 C28 C29 123.45(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 122.41(17) . . ?
C31 C30 H30 118.8 . . ?
C28 C30 H30 118.8 . . ?
C30 C31 C33 118.00(17) . . ?
C30 C31 C32 121.15(18) . . ?
C33 C31 C32 120.83(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 122.16(18) . . ?
C34 C33 H33 118.9 . . ?
C31 C33 H33 118.9 . . ?
C33 C34 C27 118.51(16) . . ?
C33 C34 C35 119.99(17) . . ?
C27 C34 C35 121.45(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C43 119.75(17) . . ?
C37 C36 N3 120.60(17) . . ?
C43 C36 N3 119.56(16) . . ?
C39 C37 C36 118.75(18) . . ?
C39 C37 C38 120.38(17) . . ?
C36 C37 C38 120.84(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 122.62(18) . . ?
C40 C39 H39 118.7 . . ?
C37 C39 H39 118.7 . . ?
C39 C40 C42 117.56(18) . . ?
C39 C40 C41 121.2(2) . . ?
C42 C40 C41 121.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C40 122.1(2) . . ?
C43 C42 H42 118.9 . . ?
C40 C42 H42 118.9 . . ?
C42 C43 C36 119.15(18) . . ?
C42 C43 C44 119.43(19) . . ?
C36 C43 C44 121.39(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C47 123.60(16) . . ?
N3 C45 C46 119.67(16) . . ?
C47 C45 C46 116.71(17) . . ?
N3 C45 Mg2 41.13(8) . . ?
C47 C45 Mg2 85.32(11) . . ?
C46 C45 Mg2 152.53(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C45 128.91(18) . . ?
C48 C47 H47 115.5 . . ?
C45 C47 H47 115.5 . . ?
N4 C48 C47 124.03(16) . . ?
N4 C48 C49 120.18(16) . . ?
C47 C48 C49 115.80(17) . . ?
N4 C48 Mg2 41.76(8) . . ?
C47 C48 Mg2 84.92(11) . . ?
C49 C48 Mg2 154.72(15) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C57 120.01(16) . . ?
C51 C50 N4 120.48(17) . . ?
C57 C50 N4 119.43(17) . . ?
C53 C51 C50 118.60(19) . . ?
C53 C51 C52 119.70(19) . . ?
C50 C51 C52 121.69(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C51 122.5(2) . . ?
C54 C53 H53 118.7 . . ?
C51 C53 H53 118.7 . . ?
C53 C54 C56 118.02(17) . . ?
C53 C54 C55 121.1(2) . . ?
C56 C54 C55 120.9(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C57 122.0(2) . . ?
C54 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C50 118.8(2) . . ?
C56 C57 C58 118.71(19) . . ?
C50 C57 C58 122.52(16) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59 C60 C61 138.7(7) . . ?
C59 C60 H60A 102.4 . . ?
C61 C60 H60A 102.4 . . ?
C59 C60 H60B 102.4 . . ?
C61 C60 H60B 102.4 . . ?
H60A C60 H60B 104.9 . . ?
C60 C61 C62 121.3(6) . . ?
C60 C61 H61A 107.0 . . ?
C62 C61 H61A 107.0 . . ?
C60 C61 H61B 107.0 . . ?
C62 C61 H61B 107.0 . . ?
H61A C61 H61B 106.7 . . ?
C61 C62 C63 123.9(5) . . ?
C61 C62 H62A 106.4 . . ?
C63 C62 H62A 106.4 . . ?
C61 C62 H62B 106.4 . . ?
C63 C62 H62B 106.4 . . ?
H62A C62 H62B 106.4 . . ?
C62 C63 C64 107.1(4) . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_Cj1340
_database_code_depnum_ccdc_archive 'CCDC 1902611'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H57 B Mg N2 O4'
_chemical_formula_weight         628.96

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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   19.8525(9)
_cell_length_b                   17.9603(9)
_cell_length_c                   20.4433(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7289.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4425
_cell_measurement_theta_min      3.9400
_cell_measurement_theta_max      69.0180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35782
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.562
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_full        66.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6480
_reflns_number_gt                4282
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1850P)²+8.9226P] 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         6480
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.3304
_refine_ls_wR_factor_gt          0.3075
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.63937(7) 0.26017(8) 0.35162(7) 0.0372(4) Uani 1 1 d . . . . .
O1 O 0.61703(16) 0.32356(18) 0.27239(14) 0.0424(8) Uani 1 1 d . . . . .
N1 N 0.56539(19) 0.2359(2) 0.41795(18) 0.0415(9) Uani 1 1 d . . . . .
C1 C 0.6263(2) 0.3958(3) 0.2412(2) 0.0446(11) Uani 1 1 d . . . . .
B1 B 0.6421(3) 0.2659(3) 0.2231(3) 0.0419(13) Uani 1 1 d . . . . .
O2 O 0.66726(16) 0.20759(18) 0.26973(15) 0.0424(8) Uani 1 1 d . . . . .
N2 N 0.7127(2) 0.2727(2) 0.41980(19) 0.0432(10) Uani 1 1 d . . . . .
C2 C 0.6316(3) 0.4579(3) 0.2917(3) 0.0585(14) Uani 1 1 d . . . . .
H2A H 0.587745 0.465363 0.312650 0.088 Uiso 1 1 calc R U . . .
H2B H 0.645634 0.504090 0.270104 0.088 Uiso 1 1 calc R U . . .
H2C H 0.665026 0.444231 0.324947 0.088 Uiso 1 1 calc R U . . .
O3 O 0.59481(18) 0.22716(19) 0.18196(16) 0.0498(9) Uani 1 1 d . . . . .
C3 C 0.5640(3) 0.4082(3) 0.1982(3) 0.0564(14) Uani 1 1 d . . . . .
H3A H 0.564207 0.372298 0.162117 0.085 Uiso 1 1 calc R U . . .
H3B H 0.564789 0.458894 0.180548 0.085 Uiso 1 1 calc R U . . .
H3C H 0.523220 0.401263 0.224536 0.085 Uiso 1 1 calc R U . . .
O4 O 0.68894(18) 0.30720(18) 0.18352(16) 0.0489(9) Uani 1 1 d . . . . .
C4 C 0.6931(3) 0.3838(3) 0.2016(2) 0.0463(12) Uani 1 1 d . . . . .
C5 C 0.7546(3) 0.3956(3) 0.2428(3) 0.0552(13) Uani 1 1 d . . . . .
H5A H 0.751721 0.364687 0.282160 0.083 Uiso 1 1 calc R U . . .
H5B H 0.757555 0.448180 0.255414 0.083 Uiso 1 1 calc R U . . .
H5C H 0.794778 0.381809 0.217713 0.083 Uiso 1 1 calc R U . . .
C6 C 0.6970(3) 0.4299(3) 0.1402(2) 0.0546(13) Uani 1 1 d . . . . .
H6A H 0.740559 0.421507 0.118835 0.082 Uiso 1 1 calc R U . . .
H6B H 0.692461 0.482686 0.151353 0.082 Uiso 1 1 calc R U . . .
H6C H 0.660604 0.415367 0.110449 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5902(3) 0.1508(3) 0.1989(2) 0.0453(12) Uani 1 1 d . . . . .
C8 C 0.5260(3) 0.1396(3) 0.2392(3) 0.0574(14) Uani 1 1 d . . . . .
H8A H 0.530046 0.166583 0.280666 0.086 Uiso 1 1 calc R U . . .
H8B H 0.519671 0.086463 0.247926 0.086 Uiso 1 1 calc R U . . .
H8C H 0.487265 0.158740 0.214676 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5847(3) 0.1047(3) 0.1364(3) 0.0570(14) Uani 1 1 d . . . . .
H9A H 0.539935 0.111463 0.117146 0.085 Uiso 1 1 calc R U . . .
H9B H 0.591684 0.052008 0.146713 0.085 Uiso 1 1 calc R U . . .
H9C H 0.619111 0.121171 0.105161 0.085 Uiso 1 1 calc R U . . .
C10 C 0.6556(3) 0.1357(3) 0.2386(2) 0.0464(12) Uani 1 1 d . . . . .
C11 C 0.6501(3) 0.0776(3) 0.2923(3) 0.0544(13) Uani 1 1 d . . . . .
H11A H 0.693849 0.072138 0.314038 0.082 Uiso 1 1 calc R U . . .
H11B H 0.636750 0.029811 0.273165 0.082 Uiso 1 1 calc R U . . .
H11C H 0.616278 0.093390 0.324280 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7161(3) 0.1204(3) 0.1956(3) 0.0521(13) Uani 1 1 d . . . . .
H12A H 0.721162 0.160858 0.163792 0.078 Uiso 1 1 calc R U . . .
H12B H 0.709537 0.073226 0.172357 0.078 Uiso 1 1 calc R U . . .
H12C H 0.756673 0.117263 0.222716 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7745(2) 0.3125(3) 0.4056(2) 0.0448(12) Uani 1 1 d . . . . .
C14 C 0.8262(3) 0.2773(3) 0.3703(2) 0.0461(12) Uani 1 1 d . . . . .
C15 C 0.8254(3) 0.1969(3) 0.3527(3) 0.0578(14) Uani 1 1 d . . . . .
H15A H 0.835353 0.191710 0.305497 0.069 Uiso 1 1 calc R U . . .
H15B H 0.779573 0.176922 0.360434 0.069 Uiso 1 1 calc R U . . .
C16 C 0.8764(3) 0.1505(4) 0.3919(3) 0.0663(16) Uani 1 1 d . . . . .
H16A H 0.922132 0.167548 0.381977 0.100 Uiso 1 1 calc R U . . .
H16B H 0.871894 0.097901 0.379971 0.100 Uiso 1 1 calc R U . . .
H16C H 0.867596 0.156492 0.438800 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8827(3) 0.3216(3) 0.3536(3) 0.0532(14) Uani 1 1 d . . . . .
H17 H 0.918736 0.299550 0.329841 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8869(3) 0.3944(3) 0.3704(3) 0.0555(14) Uani 1 1 d . . . . .
H18 H 0.925473 0.422540 0.358415 0.067 Uiso 1 1 calc R U . . .
C19 C 0.8355(3) 0.4277(3) 0.4049(3) 0.0521(13) Uani 1 1 d . . . . .
H19 H 0.838943 0.478797 0.416388 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7785(2) 0.3877(3) 0.4232(2) 0.0478(12) Uani 1 1 d . . . . .
C21 C 0.7222(3) 0.4238(3) 0.4611(3) 0.0565(14) Uani 1 1 d . . . . .
H21A H 0.718207 0.398388 0.503890 0.068 Uiso 1 1 calc R U . . .
H21B H 0.679516 0.415446 0.437119 0.068 Uiso 1 1 calc R U . . .
C22 C 0.7296(4) 0.5068(4) 0.4734(4) 0.082(2) Uani 1 1 d . . . . .
H22A H 0.771670 0.516132 0.497092 0.123 Uiso 1 1 calc R U . . .
H22B H 0.691451 0.524461 0.499528 0.123 Uiso 1 1 calc R U . . .
H22C H 0.730508 0.533238 0.431484 0.123 Uiso 1 1 calc R U . . .
C23 C 0.7046(2) 0.2485(3) 0.4821(2) 0.0430(11) Uani 1 1 d . . . . .
C24 C 0.7635(3) 0.2481(3) 0.5277(2) 0.0513(13) Uani 1 1 d . . . . .
H24A H 0.748690 0.232090 0.571237 0.077 Uiso 1 1 calc R U . . .
H24B H 0.782561 0.298286 0.530446 0.077 Uiso 1 1 calc R U . . .
H24C H 0.797774 0.213535 0.511319 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6434(2) 0.2246(3) 0.5076(2) 0.0459(12) Uani 1 1 d . . . . .
H25 H 0.646196 0.204821 0.550571 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5782(2) 0.2245(3) 0.4811(2) 0.0443(11) Uani 1 1 d . . . . .
C27 C 0.5224(3) 0.2096(3) 0.5293(2) 0.0535(13) Uani 1 1 d . . . . .
H27A H 0.481209 0.234618 0.514690 0.080 Uiso 1 1 calc R U . . .
H27B H 0.535409 0.228754 0.572407 0.080 Uiso 1 1 calc R U . . .
H27C H 0.514407 0.155907 0.532205 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4961(3) 0.2373(3) 0.3962(2) 0.0456(12) Uani 1 1 d . . . . .
C29 C 0.4686(2) 0.3067(3) 0.3789(3) 0.0506(13) Uani 1 1 d . . . . .
C30 C 0.5056(3) 0.3783(3) 0.3937(3) 0.0599(15) Uani 1 1 d . . . . .
H30A H 0.553992 0.371067 0.383966 0.072 Uiso 1 1 calc R U . . .
H30B H 0.488547 0.417621 0.364098 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4990(5) 0.4041(4) 0.4611(4) 0.105(3) Uani 1 1 d . . . . .
H31A H 0.451201 0.411362 0.471423 0.157 Uiso 1 1 calc R U . . .
H31B H 0.523005 0.451425 0.466219 0.157 Uiso 1 1 calc R U . . .
H31C H 0.518201 0.366990 0.490788 0.157 Uiso 1 1 calc R U . . .
C32 C 0.4043(3) 0.3090(4) 0.3509(3) 0.0615(15) Uani 1 1 d . . . . .
H32 H 0.385011 0.355703 0.339689 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3692(3) 0.2456(4) 0.3397(3) 0.0602(16) Uani 1 1 d . . . . .
H33 H 0.326487 0.248240 0.318900 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3942(3) 0.1780(4) 0.3578(3) 0.0571(14) Uani 1 1 d . . . . .
H34 H 0.367746 0.134513 0.351285 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4590(3) 0.1715(3) 0.3863(2) 0.0498(13) Uani 1 1 d . . . . .
C36 C 0.4852(3) 0.0963(3) 0.4049(3) 0.0561(14) Uani 1 1 d . . . . .
H36A H 0.528749 0.102462 0.427860 0.067 Uiso 1 1 calc R U . . .
H36B H 0.493757 0.067340 0.364558 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4369(3) 0.0515(4) 0.4493(3) 0.0663(16) Uani 1 1 d . . . . .
H37A H 0.429218 0.078937 0.490032 0.099 Uiso 1 1 calc R U . . .
H37B H 0.456969 0.002953 0.459285 0.099 Uiso 1 1 calc R U . . .
H37C H 0.393888 0.044157 0.426651 0.099 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 O2 2.000(3) . ?
Mg1 N2 2.029(4) . ?
Mg1 O1 2.029(3) . ?
Mg1 N1 2.046(4) . ?
Mg1 B1 2.630(5) . ?
O1 C1 1.457(6) . ?
O1 B1 1.528(6) . ?
N1 C26 1.331(6) . ?
N1 C28 1.445(6) . ?
C1 C2 1.524(7) . ?
C1 C3 1.533(7) . ?
C1 C4 1.569(7) . ?
B1 O4 1.439(7) . ?
B1 O3 1.440(7) . ?
B1 O2 1.502(6) . ?
O2 C10 1.458(6) . ?
N2 C23 1.356(6) . ?
N2 C13 1.448(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.418(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.427(6) . ?
C4 C5 1.499(7) . ?
C4 C6 1.505(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.527(7) . ?
C7 C8 1.529(7) . ?
C7 C10 1.557(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.513(7) . ?
C10 C11 1.517(7) . ?
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 C20 1.400(7) . ?
C13 C14 1.407(7) . ?
C14 C17 1.416(8) . ?
C14 C15 1.488(8) . ?
C15 C16 1.537(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.354(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.508(7) . ?
C21 C22 1.518(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.389(7) . ?
C23 C24 1.495(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.404(7) . ?
C28 C35 1.407(7) . ?
C29 C32 1.400(8) . ?
C29 C30 1.511(8) . ?
C30 C31 1.459(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.356(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.418(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.497(8) . ?
C36 C37 1.546(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O2 Mg1 N2 115.38(16) . . ?
O2 Mg1 O1 69.96(14) . . ?
N2 Mg1 O1 130.03(16) . . ?
O2 Mg1 N1 130.77(16) . . ?
N2 Mg1 N1 94.80(17) . . ?
O1 Mg1 N1 119.45(16) . . ?
O2 Mg1 B1 34.58(15) . . ?
N2 Mg1 B1 131.87(18) . . ?
O1 Mg1 B1 35.41(15) . . ?
N1 Mg1 B1 133.25(18) . . ?
C1 O1 B1 105.9(3) . . ?
C1 O1 Mg1 145.2(3) . . ?
B1 O1 Mg1 94.3(3) . . ?
C26 N1 C28 118.9(4) . . ?
C26 N1 Mg1 122.6(3) . . ?
C28 N1 Mg1 118.4(3) . . ?
O1 C1 C2 111.4(4) . . ?
O1 C1 C3 106.2(4) . . ?
C2 C1 C3 109.8(4) . . ?
O1 C1 C4 102.1(4) . . ?
C2 C1 C4 113.0(4) . . ?
C3 C1 C4 113.9(4) . . ?
O4 B1 O3 110.0(4) . . ?
O4 B1 O2 120.1(4) . . ?
O3 B1 O2 104.5(4) . . ?
O4 B1 O1 103.4(4) . . ?
O3 B1 O1 120.1(4) . . ?
O2 B1 O1 99.4(3) . . ?
O4 B1 Mg1 126.5(3) . . ?
O3 B1 Mg1 123.5(4) . . ?
O2 B1 Mg1 49.1(2) . . ?
O1 B1 Mg1 50.30(19) . . ?
C10 O2 B1 106.8(4) . . ?
C10 O2 Mg1 137.7(3) . . ?
B1 O2 Mg1 96.3(3) . . ?
C23 N2 C13 116.6(4) . . ?
C23 N2 Mg1 121.6(3) . . ?
C13 N2 Mg1 121.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 B1 111.5(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 B1 112.9(4) . . ?
O4 C4 C5 109.2(4) . . ?
O4 C4 C6 108.5(4) . . ?
C5 C4 C6 110.4(4) . . ?
O4 C4 C1 102.6(4) . . ?
C5 C4 C1 112.3(4) . . ?
C6 C4 C1 113.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C9 108.9(4) . . ?
O3 C7 C8 108.2(4) . . ?
C9 C7 C8 108.7(4) . . ?
O3 C7 C10 104.0(4) . . ?
C9 C7 C10 113.6(4) . . ?
C8 C7 C10 113.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C12 106.8(4) . . ?
O2 C10 C11 107.8(4) . . ?
C12 C10 C11 110.7(4) . . ?
O2 C10 C7 101.8(4) . . ?
C12 C10 C7 113.0(4) . . ?
C11 C10 C7 115.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C13 C14 121.5(5) . . ?
C20 C13 N2 118.3(4) . . ?
C14 C13 N2 119.9(5) . . ?
C13 C14 C17 116.8(5) . . ?
C13 C14 C15 123.5(5) . . ?
C17 C14 C15 119.7(5) . . ?
C14 C15 C16 113.1(5) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C14 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C14 C17 H17 119.0 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C13 118.5(5) . . ?
C19 C20 C21 121.3(5) . . ?
C13 C20 C21 120.3(5) . . ?
C20 C21 C22 115.8(5) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C25 123.7(4) . . ?
N2 C23 C24 119.6(4) . . ?
C25 C23 C24 116.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 131.5(5) . . ?
C23 C25 H25 114.2 . . ?
C26 C25 H25 114.2 . . ?
N1 C26 C25 123.4(4) . . ?
N1 C26 C27 121.4(4) . . ?
C25 C26 C27 115.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C35 120.3(5) . . ?
C29 C28 N1 117.6(4) . . ?
C35 C28 N1 121.8(5) . . ?
C32 C29 C28 119.0(5) . . ?
C32 C29 C30 119.9(5) . . ?
C28 C29 C30 121.0(5) . . ?
C31 C30 C29 114.6(6) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C29 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C29 C32 H32 119.6 . . ?
C32 C33 C34 121.1(6) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C28 C35 C34 117.8(5) . . ?
C28 C35 C36 122.7(5) . . ?
C34 C35 C36 119.5(5) . . ?
C35 C36 C37 113.8(5) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_Cj1341
_database_code_depnum_ccdc_archive 'CCDC 1902613'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H76 B2 Mg2 N4 O5'
_chemical_formula_weight         931.42

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                   13.8511(3)
_cell_length_b                   14.1433(3)
_cell_length_c                   27.5193(4)
_cell_angle_alpha                83.1000(10)
_cell_angle_beta                 82.2860(10)
_cell_angle_gamma                84.312(2)
_cell_volume                     5284.66(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17880
_cell_measurement_theta_min      3.4010
_cell_measurement_theta_max      77.2880

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.789
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78885
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         6.327
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19197
_reflns_number_gt                13016
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1096P)²+3.7504P] 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         19197
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_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 0.31392(7) 0.81333(7) 0.90421(4) 0.0221(2) Uani 1 1 d . . . . .
O1 O 0.27008(15) 0.78544(15) 0.84131(7) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.31227(19) 0.96708(18) 0.89448(9) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.3096(3) 0.8474(3) 0.71031(14) 0.0603(13) Uani 1 1 d D . . . .
B1 B 0.2708(3) 0.8000(3) 0.79252(13) 0.0251(8) Uani 1 1 d . . . . .
C4 C 0.3890(11) 0.8857(14) 0.6726(6) 0.080(7) Uiso 0.274(9) 1 d D . P A 2
H4A H 0.409594 0.943900 0.682844 0.121 Uiso 0.274(9) 1 calc R U P A 2
H4B H 0.364393 0.900597 0.640600 0.121 Uiso 0.274(9) 1 calc R U P A 2
H4C H 0.444970 0.837643 0.669909 0.121 Uiso 0.274(9) 1 calc R U P A 2
C5 C 0.2264(16) 0.9308(16) 0.7151(13) 0.162(15) Uiso 0.274(9) 1 d D . P A 2
H5A H 0.182797 0.917554 0.745800 0.244 Uiso 0.274(9) 1 calc R U P A 2
H5B H 0.189042 0.935996 0.686981 0.244 Uiso 0.274(9) 1 calc R U P A 2
H5C H 0.255538 0.991062 0.715629 0.244 Uiso 0.274(9) 1 calc R U P A 2
Mg2 Mg 0.17969(7) 0.68566(7) 0.87190(4) 0.0239(2) Uani 1 1 d . . . . .
O2 O 0.31570(18) 0.86835(17) 0.75984(9) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.47327(19) 0.80358(18) 0.89639(9) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.7945(4) 0.69352(19) 0.0483(18) Uani 0.726(9) 1 d D . P A 1
H2A H 0.464495 0.832961 0.698778 0.072 Uiso 0.726(9) 1 calc R U P A 1
H2B H 0.417337 0.785851 0.658447 0.072 Uiso 0.726(9) 1 calc R U P A 1
H2C H 0.419338 0.731969 0.712918 0.072 Uiso 0.726(9) 1 calc R U P A 1
B2 B 0.3810(3) 0.8729(3) 0.99855(13) 0.0288(8) Uani 1 1 d . . . . .
H2D H 0.428434 0.835299 1.018718 0.035 Uiso 1 1 calc R U . . .
H2E H 0.339373 0.917505 1.019214 0.035 Uiso 1 1 calc R U . . .
Mg3 Mg 0.74499(8) 0.19217(7) 0.58631(4) 0.0249(2) Uani 1 1 d . . . . .
O3 O 0.22337(19) 0.74169(18) 0.76846(8) 0.0387(6) Uani 1 1 d . . . . .
N3 N 0.03595(19) 0.70357(19) 0.86065(9) 0.0250(6) Uani 1 1 d . . . . .
C3 C 0.2949(6) 0.9334(4) 0.6740(2) 0.062(2) Uani 0.726(9) 1 d D . P A 1
H3A H 0.236275 0.972831 0.685993 0.094 Uiso 0.726(9) 1 calc R U P A 1
H3B H 0.286711 0.913068 0.642133 0.094 Uiso 0.726(9) 1 calc R U P A 1
H3C H 0.351900 0.970666 0.670224 0.094 Uiso 0.726(9) 1 calc R U P A 1
B3 B 0.5933(3) 0.3123(3) 0.63265(13) 0.0270(8) Uani 1 1 d . . . . .
Mg4 Mg 0.81306(8) 0.30788(7) 0.65779(4) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.21899(16) 0.71781(15) 0.93199(7) 0.0258(5) Uani 1 1 d . . . . .
N4 N 0.19568(19) 0.55078(19) 0.84946(9) 0.0246(6) Uani 1 1 d . . . . .
B4 B 1.0033(3) 0.3567(3) 0.69430(15) 0.0354(9) Uani 1 1 d . . . . .
H4D H 1.049758 0.398760 0.673950 0.042 Uiso 1 1 calc R U . . .
H4E H 1.038057 0.316416 0.719553 0.042 Uiso 1 1 calc R U . . .
O5 O 0.31974(16) 0.80816(15) 0.97909(7) 0.0250(5) Uani 1 1 d . . . . .
N5 N 0.6911(2) 0.06085(19) 0.59481(9) 0.0255(6) Uani 1 1 d . . . . .
O6 O 0.68924(16) 0.28936(15) 0.63176(7) 0.0257(5) Uani 1 1 d . . . . .
N6 N 0.7171(2) 0.21618(19) 0.51425(9) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.2322(3) 0.7750(3) 0.71681(12) 0.0373(9) Uani 1 1 d . . . . .
O7 O 0.53814(16) 0.27083(17) 0.60386(8) 0.0310(5) Uani 1 1 d . . . . .
N7 N 0.8042(2) 0.46137(18) 0.65523(9) 0.0258(6) Uani 1 1 d . . . . .
C7 C 0.1310(4) 0.8151(5) 0.70556(19) 0.0811(18) Uani 1 1 d . . . . .
H7A H 0.082640 0.771895 0.721996 0.122 Uiso 1 1 calc R U . . .
H7B H 0.128987 0.821347 0.669851 0.122 Uiso 1 1 calc R U . . .
H7C H 0.115995 0.878055 0.717569 0.122 Uiso 1 1 calc R U . . .
O8 O 0.53672(19) 0.37562(19) 0.66081(9) 0.0421(6) Uani 1 1 d . . . . .
N8 N 0.7914(2) 0.30007(19) 0.73828(10) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.2570(5) 0.6873(4) 0.68855(18) 0.0872(19) Uani 1 1 d . . . . .
H8A H 0.320260 0.655672 0.696107 0.131 Uiso 1 1 calc R U . . .
H8B H 0.260321 0.707195 0.653048 0.131 Uiso 1 1 calc R U . . .
H8C H 0.206212 0.642707 0.698382 0.131 Uiso 1 1 calc R U . . .
O9 O 0.86571(16) 0.21308(16) 0.60992(8) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.2247(2) 0.6740(2) 0.98075(11) 0.0270(7) Uani 1 1 d . . . . .
O10 O 0.96156(16) 0.29562(16) 0.66262(8) 0.0306(5) Uani 1 1 d . . . . .
C10 C 0.1264(3) 0.6355(3) 1.00132(14) 0.0410(9) Uani 1 1 d . . . . .
H10A H 0.074151 0.687280 0.998890 0.061 Uiso 1 1 calc R U . . .
H10B H 0.127668 0.609957 1.035972 0.061 Uiso 1 1 calc R U . . .
H10C H 0.114239 0.584511 0.982292 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3030(3) 0.5913(3) 0.97868(13) 0.0384(9) Uani 1 1 d . . . . .
H11A H 0.287037 0.546597 0.956922 0.058 Uiso 1 1 calc R U . . .
H11B H 0.306146 0.558187 1.011893 0.058 Uiso 1 1 calc R U . . .
H11C H 0.366364 0.615527 0.965872 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2508(2) 0.7522(2) 1.01208(11) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.2973(3) 0.7082(3) 1.05774(12) 0.0370(9) Uani 1 1 d . . . . .
H13A H 0.361889 0.676796 1.047579 0.056 Uiso 1 1 calc R U . . .
H13B H 0.255645 0.660947 1.076617 0.056 Uiso 1 1 calc R U . . .
H13C H 0.304064 0.758446 1.078337 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1611(3) 0.8178(3) 1.02825(14) 0.0413(9) Uani 1 1 d . . . . .
H14A H 0.181989 0.875338 1.038982 0.062 Uiso 1 1 calc R U . . .
H14B H 0.120667 0.784269 1.055642 0.062 Uiso 1 1 calc R U . . .
H14C H 0.123033 0.835951 1.000525 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0318(2) 0.7681(2) 0.88679(11) 0.0266(7) Uani 1 1 d . . . . .
C16 C -0.0280(2) 0.8668(2) 0.87415(12) 0.0315(8) Uani 1 1 d . . . . .
C17 C 0.0407(3) 0.9051(3) 0.83157(14) 0.0398(9) Uani 1 1 d . . . . .
H17A H 0.024046 0.973803 0.824092 0.060 Uiso 1 1 calc R U . . .
H17B H 0.035424 0.872396 0.802712 0.060 Uiso 1 1 calc R U . . .
H17C H 0.107784 0.894217 0.839922 0.060 Uiso 1 1 calc R U . . .
C18 C -0.0905(3) 0.9292(3) 0.90211(13) 0.0358(8) Uani 1 1 d . . . . .
H18 H -0.088651 0.996205 0.893873 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1547(3) 0.8950(3) 0.94145(13) 0.0398(9) Uani 1 1 d . . . . .
H19 H -0.196679 0.938080 0.960266 0.048 Uiso 1 1 calc R U . . .
C20 C -0.1577(3) 0.7974(3) 0.95333(13) 0.0374(9) Uani 1 1 d . . . . .
H20 H -0.201985 0.774247 0.980565 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0976(2) 0.7323(3) 0.92645(12) 0.0298(7) Uani 1 1 d . . . . .
C22 C -0.1039(3) 0.6270(3) 0.93904(14) 0.0399(9) Uani 1 1 d . . . . .
H22A H -0.149809 0.615307 0.969064 0.060 Uiso 1 1 calc R U . . .
H22B H -0.039193 0.596111 0.944524 0.060 Uiso 1 1 calc R U . . .
H22C H -0.127010 0.600484 0.911784 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0051(2) 0.6610(2) 0.82544(12) 0.0285(7) Uani 1 1 d . . . . .
C24 C -0.0933(3) 0.6954(3) 0.80913(13) 0.0393(9) Uani 1 1 d . . . . .
H24A H -0.144768 0.683064 0.836672 0.059 Uiso 1 1 calc R U . . .
H24B H -0.103934 0.661336 0.781569 0.059 Uiso 1 1 calc R U . . .
H24C H -0.095235 0.764169 0.798543 0.059 Uiso 1 1 calc R U . . .
C25 C 0.0586(2) 0.5858(2) 0.80263(12) 0.0312(8) Uani 1 1 d . . . . .
H25 H 0.034421 0.570083 0.774161 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1430(2) 0.5300(2) 0.81566(11) 0.0276(7) Uani 1 1 d . . . . .
C27 C 0.1735(3) 0.4422(3) 0.78975(13) 0.0388(9) Uani 1 1 d . . . . .
H27A H 0.243948 0.439519 0.778814 0.058 Uiso 1 1 calc R U . . .
H27B H 0.137958 0.444676 0.761087 0.058 Uiso 1 1 calc R U . . .
H27C H 0.158535 0.385244 0.812452 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2658(2) 0.4802(2) 0.86856(11) 0.0247(7) Uani 1 1 d . . . . .
C29 C 0.2344(3) 0.4054(2) 0.90363(12) 0.0319(8) Uani 1 1 d . . . . .
C30 C 0.1264(3) 0.3936(3) 0.91783(14) 0.0399(9) Uani 1 1 d . . . . .
H30A H 0.098183 0.378141 0.889222 0.060 Uiso 1 1 calc R U . . .
H30B H 0.093256 0.453206 0.928792 0.060 Uiso 1 1 calc R U . . .
H30C H 0.117828 0.341712 0.944652 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3038(3) 0.3440(2) 0.92586(13) 0.0389(9) Uani 1 1 d . . . . .
H31 H 0.282820 0.293549 0.949774 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4022(3) 0.3541(3) 0.91425(13) 0.0393(9) Uani 1 1 d . . . . .
H32 H 0.448471 0.311793 0.930408 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4334(3) 0.4268(2) 0.87859(13) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.501395 0.433284 0.869948 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3657(2) 0.4902(2) 0.85547(12) 0.0282(7) Uani 1 1 d . . . . .
C35 C 0.4014(3) 0.5672(2) 0.81613(13) 0.0338(8) Uani 1 1 d . . . . .
H35A H 0.364233 0.570291 0.788004 0.051 Uiso 1 1 calc R U . . .
H35B H 0.470973 0.552351 0.805264 0.051 Uiso 1 1 calc R U . . .
H35C H 0.392109 0.628998 0.829623 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2484(2) 1.0377(2) 0.86920(12) 0.0267(7) Uani 1 1 d . . . . .
C37 C 0.2807(3) 1.0834(2) 0.82306(13) 0.0323(8) Uani 1 1 d . . . . .
C38 C 0.3828(3) 1.0630(3) 0.79807(14) 0.0394(9) Uani 1 1 d . . . . .
H38A H 0.428843 1.054903 0.822650 0.059 Uiso 1 1 calc R U . . .
H38B H 0.399679 1.116444 0.773267 0.059 Uiso 1 1 calc R U . . .
H38C H 0.386340 1.004325 0.782017 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2162(3) 1.1512(3) 0.79983(14) 0.0409(9) Uani 1 1 d . . . . .
H39 H 0.236632 1.181499 0.767920 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1244(3) 1.1742(3) 0.82236(15) 0.0400(9) Uani 1 1 d . . . . .
H40 H 0.081954 1.220995 0.806226 0.048 Uiso 1 1 calc R U . . .
C41 C 0.0930(3) 1.1303(3) 0.86806(15) 0.0407(9) Uani 1 1 d . . . . .
H41 H 0.029118 1.147371 0.883455 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1537(3) 1.0609(3) 0.89226(13) 0.0357(8) Uani 1 1 d . . . . .
C43 C 0.1175(3) 1.0112(3) 0.94190(14) 0.0503(11) Uani 1 1 d . . . . .
H43A H 0.058407 1.047107 0.956082 0.075 Uiso 1 1 calc R U . . .
H43B H 0.168190 1.007570 0.963871 0.075 Uiso 1 1 calc R U . . .
H43C H 0.102392 0.946455 0.938034 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3690(2) 0.9985(2) 0.92156(11) 0.0258(7) Uani 1 1 d . . . . .
C45 C 0.3654(3) 1.1019(2) 0.93010(13) 0.0351(8) Uani 1 1 d . . . . .
H45A H 0.302559 1.134526 0.922431 0.053 Uiso 1 1 calc R U . . .
H45B H 0.418711 1.132168 0.908738 0.053 Uiso 1 1 calc R U . . .
H45C H 0.372410 1.106400 0.964686 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4400(2) 0.9337(2) 0.94852(11) 0.0275(7) Uani 1 1 d . . . . .
H46 H 0.482805 0.975608 0.961214 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5068(2) 0.8635(2) 0.92095(11) 0.0252(7) Uani 1 1 d . . . . .
C48 C 0.6132(2) 0.8632(3) 0.92662(13) 0.0339(8) Uani 1 1 d . . . . .
H48A H 0.623872 0.837334 0.960319 0.051 Uiso 1 1 calc R U . . .
H48B H 0.632721 0.928693 0.920098 0.051 Uiso 1 1 calc R U . . .
H48C H 0.652280 0.823407 0.903157 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5437(2) 0.7354(2) 0.87297(12) 0.0258(7) Uani 1 1 d . . . . .
C50 C 0.5790(2) 0.6523(2) 0.89955(13) 0.0310(8) Uani 1 1 d . . . . .
C51 C 0.5590(3) 0.6335(3) 0.95457(14) 0.0434(9) Uani 1 1 d . . . . .
H51A H 0.618546 0.639265 0.969206 0.065 Uiso 1 1 calc R U . . .
H51B H 0.538114 0.568823 0.963581 0.065 Uiso 1 1 calc R U . . .
H51C H 0.507105 0.680124 0.966920 0.065 Uiso 1 1 calc R U . . .
C52 C 0.6423(3) 0.5862(3) 0.87342(15) 0.0374(9) Uani 1 1 d . . . . .
H52 H 0.665379 0.527617 0.890397 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6708(3) 0.6054(3) 0.82399(15) 0.0397(9) Uani 1 1 d . . . . .
H53 H 0.713302 0.559934 0.806982 0.048 Uiso 1 1 calc R U . . .
C54 C 0.6385(3) 0.6897(3) 0.79870(13) 0.0356(8) Uani 1 1 d . . . . .
H54 H 0.660563 0.702915 0.764568 0.043 Uiso 1 1 calc R U . . .
C55 C 0.5743(2) 0.7555(2) 0.82241(12) 0.0283(7) Uani 1 1 d . . . . .
C56 C 0.5412(3) 0.8491(3) 0.79542(13) 0.0357(8) Uani 1 1 d . . . . .
H56A H 0.569504 0.851552 0.760731 0.054 Uiso 1 1 calc R U . . .
H56B H 0.562868 0.901598 0.810368 0.054 Uiso 1 1 calc R U . . .
H56C H 0.469736 0.855373 0.797537 0.054 Uiso 1 1 calc R U . . .
C57 C 0.4360(2) 0.2956(3) 0.62032(13) 0.0356(8) Uani 1 1 d . . . . .
C58 C 0.4026(3) 0.2115(4) 0.65712(18) 0.0614(13) Uani 1 1 d . . . . .
H58A H 0.413283 0.152690 0.640921 0.092 Uiso 1 1 calc R U . . .
H58B H 0.332912 0.223423 0.668751 0.092 Uiso 1 1 calc R U . . .
H58C H 0.440271 0.204744 0.685228 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3788(3) 0.3065(3) 0.57652(15) 0.0479(10) Uani 1 1 d . . . . .
H59A H 0.408803 0.351699 0.550417 0.072 Uiso 1 1 calc R U . . .
H59B H 0.311158 0.330462 0.586670 0.072 Uiso 1 1 calc R U . . .
H59C H 0.379397 0.244255 0.564117 0.072 Uiso 1 1 calc R U . . .
C60 C 0.4396(3) 0.3890(3) 0.64471(14) 0.0444(10) Uani 1 1 d . . . . .
C61 C 0.4390(3) 0.4791(3) 0.60802(16) 0.0508(11) Uani 1 1 d . . . . .
H61A H 0.457659 0.532413 0.623470 0.076 Uiso 1 1 calc R U . . .
H61B H 0.373244 0.494713 0.598298 0.076 Uiso 1 1 calc R U . . .
H61C H 0.485621 0.468120 0.578771 0.076 Uiso 1 1 calc R U . . .
C62 C 0.3646(4) 0.4018(4) 0.68886(17) 0.0745(16) Uani 1 1 d . . . . .
H62A H 0.369144 0.345069 0.712915 0.112 Uiso 1 1 calc R U . . .
H62B H 0.299041 0.410648 0.678430 0.112 Uiso 1 1 calc R U . . .
H62C H 0.376651 0.458157 0.703980 0.112 Uiso 1 1 calc R U . . .
C63 C 0.9596(3) 0.1654(3) 0.61459(13) 0.0336(8) Uani 1 1 d . . . . .
C64 C 1.0017(3) 0.1274(3) 0.56561(15) 0.0461(10) Uani 1 1 d . . . . .
H64A H 0.964540 0.075149 0.559980 0.069 Uiso 1 1 calc R U . . .
H64B H 1.070391 0.103857 0.566850 0.069 Uiso 1 1 calc R U . . .
H64C H 0.997164 0.179041 0.538647 0.069 Uiso 1 1 calc R U . . .
C65 C 0.9487(3) 0.0806(3) 0.65412(16) 0.0466(10) Uani 1 1 d . . . . .
H65A H 0.924008 0.103713 0.686005 0.070 Uiso 1 1 calc R U . . .
H65B H 1.012463 0.044572 0.656305 0.070 Uiso 1 1 calc R U . . .
H65C H 0.902643 0.038873 0.645471 0.070 Uiso 1 1 calc R U . . .
C66 C 1.0253(3) 0.2393(3) 0.62902(13) 0.0334(8) Uani 1 1 d . . . . .
C67 C 1.1117(3) 0.1911(3) 0.65408(16) 0.0461(10) Uani 1 1 d . . . . .
H67A H 1.153576 0.239717 0.659689 0.069 Uiso 1 1 calc R U . . .
H67B H 1.149516 0.146060 0.632915 0.069 Uiso 1 1 calc R U . . .
H67C H 1.087750 0.156624 0.685748 0.069 Uiso 1 1 calc R U . . .
C68 C 1.0642(3) 0.3051(3) 0.58402(14) 0.0438(9) Uani 1 1 d . . . . .
H68A H 1.011726 0.325546 0.563499 0.066 Uiso 1 1 calc R U . . .
H68B H 1.118266 0.270711 0.564797 0.066 Uiso 1 1 calc R U . . .
H68C H 1.087593 0.361295 0.594906 0.066 Uiso 1 1 calc R U . . .
C69 C 0.7369(2) 0.2347(2) 0.77406(11) 0.0273(7) Uani 1 1 d . . . . .
C70 C 0.7814(3) 0.1481(3) 0.79269(12) 0.0348(8) Uani 1 1 d . . . . .
C71 C 0.8903(3) 0.1216(3) 0.78168(15) 0.0464(10) Uani 1 1 d . . . . .
H71A H 0.917958 0.165819 0.754347 0.070 Uiso 1 1 calc R U . . .
H71B H 0.901218 0.056215 0.772541 0.070 Uiso 1 1 calc R U . . .
H71C H 0.921963 0.125805 0.811025 0.070 Uiso 1 1 calc R U . . .
C72 C 0.7246(3) 0.0869(3) 0.82630(13) 0.0396(9) Uani 1 1 d . . . . .
H72 H 0.753743 0.027227 0.839274 0.048 Uiso 1 1 calc R U . . .
C73 C 0.6278(3) 0.1119(3) 0.84071(13) 0.0402(9) Uani 1 1 d . . . . .
H73 H 0.590181 0.069388 0.863181 0.048 Uiso 1 1 calc R U . . .
C74 C 0.5850(3) 0.1991(3) 0.82251(13) 0.0379(9) Uani 1 1 d . . . . .
H74 H 0.518116 0.216366 0.833009 0.045 Uiso 1 1 calc R U . . .
C75 C 0.6383(3) 0.2618(3) 0.78912(11) 0.0310(8) Uani 1 1 d . . . . .
C76 C 0.5923(3) 0.3578(3) 0.77124(13) 0.0388(9) Uani 1 1 d . . . . .
H76A H 0.521537 0.360425 0.781203 0.058 Uiso 1 1 calc R U . . .
H76B H 0.605394 0.368193 0.735199 0.058 Uiso 1 1 calc R U . . .
H76C H 0.619900 0.407614 0.785640 0.058 Uiso 1 1 calc R U . . .
C77 C 0.8452(2) 0.3561(2) 0.75533(11) 0.0286(7) Uani 1 1 d . . . . .
C78 C 0.8557(3) 0.3542(3) 0.80917(12) 0.0373(9) Uani 1 1 d . . . . .
H78A H 0.818905 0.303433 0.828210 0.056 Uiso 1 1 calc R U . . .
H78B H 0.830247 0.415938 0.820530 0.056 Uiso 1 1 calc R U . . .
H78C H 0.924962 0.341890 0.813826 0.056 Uiso 1 1 calc R U . . .
C79 C 0.9062(3) 0.4229(3) 0.72147(12) 0.0332(8) Uani 1 1 d . . . . .
H79 H 0.933290 0.463668 0.742786 0.040 Uiso 1 1 calc R U . . .
C80 C 0.8606(2) 0.4892(2) 0.68360(12) 0.0283(7) Uani 1 1 d . . . . .
C81 C 0.8881(3) 0.5905(2) 0.67968(13) 0.0382(9) Uani 1 1 d . . . . .
H81A H 0.885490 0.620487 0.645818 0.057 Uiso 1 1 calc R U . . .
H81B H 0.954536 0.590377 0.688279 0.057 Uiso 1 1 calc R U . . .
H81C H 0.842204 0.626552 0.702380 0.057 Uiso 1 1 calc R U . . .
C82 C 0.7587(3) 0.5343(2) 0.62202(12) 0.0287(7) Uani 1 1 d . . . . .
C83 C 0.6741(3) 0.5884(2) 0.63867(13) 0.0361(8) Uani 1 1 d . . . . .
C84 C 0.6249(3) 0.5719(3) 0.69060(13) 0.0433(9) Uani 1 1 d . . . . .
H84A H 0.587197 0.515839 0.693920 0.065 Uiso 1 1 calc R U . . .
H84B H 0.580820 0.628125 0.698381 0.065 Uiso 1 1 calc R U . . .
H84C H 0.674398 0.560871 0.713418 0.065 Uiso 1 1 calc R U . . .
C85 C 0.6340(3) 0.6592(3) 0.60565(14) 0.0420(9) Uani 1 1 d . . . . .
H85 H 0.575516 0.695791 0.616464 0.050 Uiso 1 1 calc R U . . .
C86 C 0.6768(3) 0.6773(3) 0.55801(14) 0.0433(10) Uani 1 1 d . . . . .
H86 H 0.649125 0.727043 0.536415 0.052 Uiso 1 1 calc R U . . .
C87 C 0.7601(3) 0.6229(3) 0.54166(13) 0.0393(9) Uani 1 1 d . . . . .
H87 H 0.788982 0.634943 0.508451 0.047 Uiso 1 1 calc R U . . .
C88 C 0.8028(3) 0.5504(3) 0.57282(12) 0.0331(8) Uani 1 1 d . . . . .
C89 C 0.8926(3) 0.4912(3) 0.55461(14) 0.0454(10) Uani 1 1 d . . . . .
H89A H 0.943024 0.492789 0.576259 0.068 Uiso 1 1 calc R U . . .
H89B H 0.916819 0.516910 0.520983 0.068 Uiso 1 1 calc R U . . .
H89C H 0.877080 0.425125 0.554618 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7704(2) 0.2809(2) 0.47909(11) 0.0278(7) Uani 1 1 d . . . . .
C91 C 0.7461(2) 0.3802(2) 0.47798(12) 0.0289(7) Uani 1 1 d . . . . .
C92 C 0.6617(3) 0.4186(3) 0.51191(13) 0.0354(8) Uani 1 1 d . . . . .
H92A H 0.646147 0.486511 0.501431 0.053 Uiso 1 1 calc R U . . .
H92B H 0.678972 0.411219 0.545624 0.053 Uiso 1 1 calc R U . . .
H92C H 0.604723 0.383333 0.510902 0.053 Uiso 1 1 calc R U . . .
C93 C 0.8016(3) 0.4410(3) 0.44424(13) 0.0338(8) Uani 1 1 d . . . . .
H93 H 0.785764 0.508100 0.443107 0.041 Uiso 1 1 calc R U . . .
C94 C 0.8795(3) 0.4061(3) 0.41219(13) 0.0363(8) Uani 1 1 d . . . . .
H94 H 0.916414 0.448763 0.389405 0.044 Uiso 1 1 calc R U . . .
C95 C 0.9028(3) 0.3089(3) 0.41381(13) 0.0355(8) Uani 1 1 d . . . . .
H95 H 0.956382 0.285016 0.392087 0.043 Uiso 1 1 calc R U . . .
C96 C 0.8489(3) 0.2442(2) 0.44694(12) 0.0312(8) Uani 1 1 d . . . . .
C97 C 0.8741(3) 0.1387(3) 0.44705(13) 0.0378(8) Uani 1 1 d . . . . .
H97A H 0.887313 0.111063 0.480135 0.057 Uiso 1 1 calc R U . . .
H97B H 0.932247 0.126951 0.423363 0.057 Uiso 1 1 calc R U . . .
H97C H 0.819173 0.109123 0.437741 0.057 Uiso 1 1 calc R U . . .
C98 C 0.6422(2) 0.1790(2) 0.50043(11) 0.0273(7) Uani 1 1 d . . . . .
C99 C 0.6070(3) 0.2169(3) 0.45152(12) 0.0379(9) Uani 1 1 d . . . . .
H99A H 0.589268 0.285827 0.450827 0.057 Uiso 1 1 calc R U . . .
H99B H 0.549638 0.184645 0.447349 0.057 Uiso 1 1 calc R U . . .
H99C H 0.659179 0.204762 0.424680 0.057 Uiso 1 1 calc R U . . .
C100 C 0.5929(3) 0.1047(2) 0.52820(12) 0.0316(8) Uani 1 1 d . . . . .
H100 H 0.533257 0.092959 0.517425 0.038 Uiso 1 1 calc R U . . .
C101 C 0.6193(2) 0.0456(2) 0.56949(12) 0.0291(7) Uani 1 1 d . . . . .
C102 C 0.5627(3) -0.0410(3) 0.58569(14) 0.0417(9) Uani 1 1 d . . . . .
H10D H 0.602394 -0.098265 0.575675 0.063 Uiso 1 1 calc R U . . .
H10E H 0.502167 -0.033406 0.570269 0.063 Uiso 1 1 calc R U . . .
H10F H 0.546643 -0.047416 0.621658 0.063 Uiso 1 1 calc R U . . .
C103 C 0.7287(2) -0.0151(2) 0.62799(12) 0.0288(7) Uani 1 1 d . . . . .
C104 C 0.7931(3) -0.0882(3) 0.60939(14) 0.0386(9) Uani 1 1 d . . . . .
C105 C 0.8182(3) -0.0921(3) 0.55437(15) 0.0479(10) Uani 1 1 d . . . . .
H10G H 0.870191 -0.143061 0.548239 0.072 Uiso 1 1 calc R U . . .
H10H H 0.840468 -0.030714 0.538879 0.072 Uiso 1 1 calc R U . . .
H10I H 0.760038 -0.105151 0.540362 0.072 Uiso 1 1 calc R U . . .
C106 C 0.8371(3) -0.1552(3) 0.64180(16) 0.0492(11) Uani 1 1 d . . . . .
H106 H 0.881529 -0.204737 0.629376 0.059 Uiso 1 1 calc R U . . .
C107 C 0.8175(3) -0.1515(3) 0.69222(17) 0.0528(11) Uani 1 1 d . . . . .
H107 H 0.848203 -0.198629 0.714079 0.063 Uiso 1 1 calc R U . . .
C108 C 0.7533(3) -0.0794(3) 0.71093(14) 0.0414(9) Uani 1 1 d . . . . .
H108 H 0.741114 -0.076609 0.745551 0.050 Uiso 1 1 calc R U . . .
C109 C 0.7068(3) -0.0112(2) 0.67932(12) 0.0317(8) Uani 1 1 d . . . . .
C110 C 0.6349(3) 0.0651(3) 0.69982(12) 0.0357(8) Uani 1 1 d . . . . .
H11D H 0.623648 0.052257 0.735835 0.053 Uiso 1 1 calc R U . . .
H11E H 0.572972 0.065330 0.686232 0.053 Uiso 1 1 calc R U . . .
H11F H 0.661125 0.127549 0.690766 0.053 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 O4 1.993(2) . ?
Mg1 O1 2.004(2) . ?
Mg1 O5 2.065(2) . ?
Mg1 N1 2.157(3) . ?
Mg1 N2 2.181(3) . ?
O1 B1 1.332(4) . ?
O1 Mg2 2.012(2) . ?
N1 C44 1.295(4) . ?
N1 C36 1.445(4) . ?
C1 O2 1.444(5) . ?
C1 C3 1.493(5) . ?
C1 C4 1.502(8) . ?
C1 C6 1.534(6) . ?
C1 C5 1.570(8) . ?
C1 C2 1.581(5) . ?
B1 O2 1.375(4) . ?
B1 O3 1.380(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Mg2 O4 1.926(2) . ?
Mg2 N3 2.042(3) . ?
Mg2 N4 2.057(3) . ?
N2 C47 1.300(4) . ?
N2 C49 1.446(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
B2 O5 1.496(4) . ?
B2 C46 1.690(5) . ?
B2 H2D 0.9900 . ?
B2 H2E 0.9900 . ?
Mg3 O9 1.934(2) . ?
Mg3 O6 1.999(2) . ?
Mg3 N5 2.046(3) . ?
Mg3 N6 2.053(3) . ?
O3 C6 1.436(4) . ?
N3 C23 1.337(4) . ?
N3 C15 1.428(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B3 O6 1.334(4) . ?
B3 O8 1.371(4) . ?
B3 O7 1.385(4) . ?
Mg4 O6 1.997(2) . ?
Mg4 O9 2.009(2) . ?
Mg4 O10 2.068(2) . ?
Mg4 N7 2.155(3) . ?
Mg4 N8 2.186(3) . ?
O4 C9 1.418(4) . ?
N4 C26 1.332(4) . ?
N4 C28 1.426(4) . ?
B4 O10 1.502(5) . ?
B4 C79 1.701(6) . ?
B4 H4D 0.9900 . ?
B4 H4E 0.9900 . ?
O5 C12 1.452(4) . ?
N5 C101 1.336(4) . ?
N5 C103 1.428(4) . ?
N6 C98 1.327(4) . ?
N6 C90 1.431(4) . ?
C6 C7 1.516(6) . ?
C6 C8 1.529(6) . ?
O7 C57 1.449(4) . ?
N7 C80 1.294(4) . ?
N7 C82 1.448(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C60 1.460(4) . ?
N8 C77 1.305(4) . ?
N8 C69 1.454(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C63 1.419(4) . ?
C9 C11 1.515(5) . ?
C9 C10 1.529(5) . ?
C9 C12 1.578(4) . ?
O10 C66 1.445(4) . ?
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 C14 1.524(5) . ?
C12 C13 1.527(5) . ?
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 C16 1.402(5) . ?
C15 C21 1.403(5) . ?
C16 C18 1.397(5) . ?
C16 C17 1.491(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.397(5) . ?
C23 C24 1.509(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.502(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C34 1.399(5) . ?
C28 C29 1.405(5) . ?
C29 C31 1.384(5) . ?
C29 C30 1.515(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.511(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.393(5) . ?
C36 C42 1.404(5) . ?
C37 C39 1.400(5) . ?
C37 C38 1.504(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.365(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.506(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.487(5) . ?
C44 C45 1.503(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.493(5) . ?
C46 H46 1.0000 . ?
C47 C48 1.502(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.389(5) . ?
C49 C55 1.403(5) . ?
C50 C52 1.410(5) . ?
C50 C51 1.499(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.367(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.500(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.514(5) . ?
C57 C58 1.531(6) . ?
C57 C60 1.560(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.505(6) . ?
C60 C61 1.528(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.524(5) . ?
C63 C64 1.531(5) . ?
C63 C66 1.570(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.523(5) . ?
C66 C68 1.528(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.388(5) . ?
C69 C75 1.403(5) . ?
C70 C72 1.403(5) . ?
C70 C71 1.516(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.370(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.388(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.498(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.487(5) . ?
C77 C78 1.505(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.479(5) . ?
C79 H79 1.0000 . ?
C80 C81 1.507(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.389(5) . ?
C82 C88 1.411(5) . ?
C83 C85 1.394(5) . ?
C83 C84 1.501(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.370(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.393(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.493(5) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C96 1.405(5) . ?
C90 C91 1.410(5) . ?
C91 C93 1.393(5) . ?
C91 C92 1.495(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.390(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.406(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.498(5) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C100 1.401(5) . ?
C98 C99 1.513(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.395(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.510(5) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.396(5) . ?
C103 C109 1.411(5) . ?
C104 C106 1.376(6) . ?
C104 C105 1.514(5) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 C107 1.384(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.385(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.503(5) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 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
O4 Mg1 O1 80.95(9) . . ?
O4 Mg1 O5 77.79(9) . . ?
O1 Mg1 O5 158.69(10) . . ?
O4 Mg1 N1 136.23(11) . . ?
O1 Mg1 N1 102.32(10) . . ?
O5 Mg1 N1 92.10(9) . . ?
O4 Mg1 N2 131.34(10) . . ?
O1 Mg1 N2 109.35(10) . . ?
O5 Mg1 N2 86.14(10) . . ?
N1 Mg1 N2 89.36(11) . . ?
B1 O1 Mg1 151.8(2) . . ?
B1 O1 Mg2 111.6(2) . . ?
Mg1 O1 Mg2 96.68(10) . . ?
C44 N1 C36 116.7(3) . . ?
C44 N1 Mg1 112.5(2) . . ?
C36 N1 Mg1 130.05(19) . . ?
O2 C1 C3 114.6(4) . . ?
O2 C1 C4 114.0(9) . . ?
O2 C1 C6 104.3(3) . . ?
C3 C1 C6 116.6(4) . . ?
C4 C1 C6 140.4(9) . . ?
O2 C1 C5 79.9(14) . . ?
C4 C1 C5 106.2(8) . . ?
C6 C1 C5 89.9(12) . . ?
O2 C1 C2 104.7(3) . . ?
C3 C1 C2 107.5(4) . . ?
C6 C1 C2 108.4(4) . . ?
O1 B1 O2 128.3(3) . . ?
O1 B1 O3 120.5(3) . . ?
O2 B1 O3 111.2(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 Mg2 O1 82.37(9) . . ?
O4 Mg2 N3 120.35(11) . . ?
O1 Mg2 N3 119.55(11) . . ?
O4 Mg2 N4 124.95(11) . . ?
O1 Mg2 N4 121.15(11) . . ?
N3 Mg2 N4 91.95(11) . . ?
B1 O2 C1 108.5(3) . . ?
C47 N2 C49 117.2(3) . . ?
C47 N2 Mg1 112.7(2) . . ?
C49 N2 Mg1 129.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 B2 C46 106.0(2) . . ?
O5 B2 H2D 110.5 . . ?
C46 B2 H2D 110.5 . . ?
O5 B2 H2E 110.5 . . ?
C46 B2 H2E 110.5 . . ?
H2D B2 H2E 108.7 . . ?
O9 Mg3 O6 82.59(10) . . ?
O9 Mg3 N5 122.47(11) . . ?
O6 Mg3 N5 119.83(11) . . ?
O9 Mg3 N6 125.60(11) . . ?
O6 Mg3 N6 118.05(11) . . ?
N5 Mg3 N6 91.67(11) . . ?
B1 O3 C6 109.2(3) . . ?
C23 N3 C15 118.3(3) . . ?
C23 N3 Mg2 120.3(2) . . ?
C15 N3 Mg2 121.2(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O6 B3 O8 126.9(3) . . ?
O6 B3 O7 121.5(3) . . ?
O8 B3 O7 111.6(3) . . ?
O6 Mg4 O9 80.78(9) . . ?
O6 Mg4 O10 157.66(10) . . ?
O9 Mg4 O10 77.11(10) . . ?
O6 Mg4 N7 101.11(10) . . ?
O9 Mg4 N7 134.80(11) . . ?
O10 Mg4 N7 92.32(10) . . ?
O6 Mg4 N8 110.93(11) . . ?
O9 Mg4 N8 133.55(11) . . ?
O10 Mg4 N8 86.98(10) . . ?
N7 Mg4 N8 88.51(10) . . ?
C9 O4 Mg2 137.60(19) . . ?
C9 O4 Mg1 117.98(18) . . ?
Mg2 O4 Mg1 99.91(10) . . ?
C26 N4 C28 119.7(3) . . ?
C26 N4 Mg2 120.0(2) . . ?
C28 N4 Mg2 120.25(19) . . ?
O10 B4 C79 105.9(3) . . ?
O10 B4 H4D 110.6 . . ?
C79 B4 H4D 110.6 . . ?
O10 B4 H4E 110.6 . . ?
C79 B4 H4E 110.6 . . ?
H4D B4 H4E 108.7 . . ?
C12 O5 B2 121.0(2) . . ?
C12 O5 Mg1 117.71(17) . . ?
B2 O5 Mg1 120.50(19) . . ?
C101 N5 C103 119.2(3) . . ?
C101 N5 Mg3 120.0(2) . . ?
C103 N5 Mg3 120.8(2) . . ?
B3 O6 Mg4 147.6(2) . . ?
B3 O6 Mg3 114.9(2) . . ?
Mg4 O6 Mg3 97.44(10) . . ?
C98 N6 C90 118.1(3) . . ?
C98 N6 Mg3 120.1(2) . . ?
C90 N6 Mg3 121.4(2) . . ?
O3 C6 C7 106.7(3) . . ?
O3 C6 C8 107.3(3) . . ?
C7 C6 C8 105.7(4) . . ?
O3 C6 C1 104.1(3) . . ?
C7 C6 C1 115.7(4) . . ?
C8 C6 C1 116.6(4) . . ?
B3 O7 C57 107.7(3) . . ?
C80 N7 C82 117.1(3) . . ?
C80 N7 Mg4 112.0(2) . . ?
C82 N7 Mg4 130.1(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B3 O8 C60 108.1(3) . . ?
C77 N8 C69 117.2(3) . . ?
C77 N8 Mg4 112.8(2) . . ?
C69 N8 Mg4 129.5(2) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C63 O9 Mg3 139.2(2) . . ?
C63 O9 Mg4 117.84(19) . . ?
Mg3 O9 Mg4 99.14(11) . . ?
O4 C9 C11 108.1(3) . . ?
O4 C9 C10 108.8(3) . . ?
C11 C9 C10 109.0(3) . . ?
O4 C9 C12 107.5(2) . . ?
C11 C9 C12 111.6(3) . . ?
C10 C9 C12 111.6(3) . . ?
C66 O10 B4 120.5(3) . . ?
C66 O10 Mg4 118.40(19) . . ?
B4 O10 Mg4 120.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C14 108.9(3) . . ?
O5 C12 C13 110.0(3) . . ?
C14 C12 C13 108.7(3) . . ?
O5 C12 C9 105.1(2) . . ?
C14 C12 C9 111.8(3) . . ?
C13 C12 C9 112.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C21 120.9(3) . . ?
C16 C15 N3 119.3(3) . . ?
C21 C15 N3 119.7(3) . . ?
C18 C16 C15 118.7(3) . . ?
C18 C16 C17 120.3(3) . . ?
C15 C16 C17 121.0(3) . . ?
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 . . ?
C19 C18 C16 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C16 C18 H18 119.5 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C15 118.2(3) . . ?
C20 C21 C22 120.9(3) . . ?
C15 C21 C22 121.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C25 123.9(3) . . ?
N3 C23 C24 118.5(3) . . ?
C25 C23 C24 117.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 129.5(3) . . ?
C23 C25 H25 115.3 . . ?
C26 C25 H25 115.3 . . ?
N4 C26 C25 123.6(3) . . ?
N4 C26 C27 119.3(3) . . ?
C25 C26 C27 117.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C28 C29 120.2(3) . . ?
C34 C28 N4 119.8(3) . . ?
C29 C28 N4 119.8(3) . . ?
C31 C29 C28 118.9(3) . . ?
C31 C29 C30 120.5(3) . . ?
C28 C29 C30 120.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C29 C31 H31 119.1 . . ?
C31 C32 C33 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C28 119.3(3) . . ?
C33 C34 C35 119.5(3) . . ?
C28 C34 C35 121.2(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C42 120.4(3) . . ?
C37 C36 N1 120.6(3) . . ?
C42 C36 N1 119.0(3) . . ?
C36 C37 C39 118.6(3) . . ?
C36 C37 C38 121.9(3) . . ?
C39 C37 C38 119.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C36 118.8(3) . . ?
C41 C42 C43 120.4(3) . . ?
C36 C42 C43 120.9(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 C46 122.1(3) . . ?
N1 C44 C45 123.0(3) . . ?
C46 C44 C45 114.8(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 C47 118.6(3) . . ?
C44 C46 B2 110.2(3) . . ?
C47 C46 B2 107.9(3) . . ?
C44 C46 H46 106.5 . . ?
C47 C46 H46 106.5 . . ?
B2 C46 H46 106.5 . . ?
N2 C47 C46 121.5(3) . . ?
N2 C47 C48 123.2(3) . . ?
C46 C47 C48 115.2(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C55 121.2(3) . . ?
C50 C49 N2 121.1(3) . . ?
C55 C49 N2 117.7(3) . . ?
C49 C50 C52 117.7(3) . . ?
C49 C50 C51 123.2(3) . . ?
C52 C50 C51 118.9(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C50 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C50 C52 H52 119.6 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C49 118.9(3) . . ?
C54 C55 C56 120.9(3) . . ?
C49 C55 C56 120.1(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C59 109.1(3) . . ?
O7 C57 C58 105.8(3) . . ?
C59 C57 C58 110.0(3) . . ?
O7 C57 C60 102.5(3) . . ?
C59 C57 C60 115.2(3) . . ?
C58 C57 C60 113.4(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8 C60 C62 108.9(3) . . ?
O8 C60 C61 106.2(3) . . ?
C62 C60 C61 110.7(4) . . ?
O8 C60 C57 101.9(3) . . ?
C62 C60 C57 114.9(4) . . ?
C61 C60 C57 113.4(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 C63 C65 108.6(3) . . ?
O9 C63 C64 109.2(3) . . ?
C65 C63 C64 108.4(3) . . ?
O9 C63 C66 107.6(3) . . ?
C65 C63 C66 111.5(3) . . ?
C64 C63 C66 111.5(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O10 C66 C67 110.0(3) . . ?
O10 C66 C68 109.0(3) . . ?
C67 C66 C68 108.5(3) . . ?
O10 C66 C63 105.3(3) . . ?
C67 C66 C63 112.6(3) . . ?
C68 C66 C63 111.5(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C75 121.1(3) . . ?
C70 C69 N8 120.9(3) . . ?
C75 C69 N8 118.0(3) . . ?
C69 C70 C72 118.3(3) . . ?
C69 C70 C71 122.3(3) . . ?
C72 C70 C71 119.1(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C70 121.1(4) . . ?
C73 C72 H72 119.5 . . ?
C70 C72 H72 119.5 . . ?
C72 C73 C74 119.9(3) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C75 121.0(4) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C69 118.5(3) . . ?
C74 C75 C76 120.6(3) . . ?
C69 C75 C76 120.9(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C77 C79 121.1(3) . . ?
N8 C77 C78 123.7(3) . . ?
C79 C77 C78 115.1(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C77 119.4(3) . . ?
C80 C79 B4 109.9(3) . . ?
C77 C79 B4 107.6(3) . . ?
C80 C79 H79 106.4 . . ?
C77 C79 H79 106.4 . . ?
B4 C79 H79 106.4 . . ?
N7 C80 C79 122.5(3) . . ?
N7 C80 C81 123.0(3) . . ?
C79 C80 C81 114.5(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C88 120.8(3) . . ?
C83 C82 N7 120.4(3) . . ?
C88 C82 N7 118.8(3) . . ?
C82 C83 C85 118.4(3) . . ?
C82 C83 C84 121.9(3) . . ?
C85 C83 C84 119.7(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C83 121.7(4) . . ?
C86 C85 H85 119.1 . . ?
C83 C85 H85 119.1 . . ?
C85 C86 C87 119.5(3) . . ?
C85 C86 H86 120.2 . . ?
C87 C86 H86 120.2 . . ?
C86 C87 C88 121.3(3) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C87 C88 C82 118.2(3) . . ?
C87 C88 C89 120.9(3) . . ?
C82 C88 C89 120.9(3) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C96 C90 C91 120.7(3) . . ?
C96 C90 N6 119.1(3) . . ?
C91 C90 N6 120.1(3) . . ?
C93 C91 C90 118.4(3) . . ?
C93 C91 C92 121.2(3) . . ?
C90 C91 C92 120.4(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C91 121.7(3) . . ?
C94 C93 H93 119.2 . . ?
C91 C93 H93 119.2 . . ?
C95 C94 C93 119.3(3) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C94 C95 C96 121.4(3) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.3 . . ?
C90 C96 C95 118.5(3) . . ?
C90 C96 C97 121.2(3) . . ?
C95 C96 C97 120.4(3) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N6 C98 C100 124.1(3) . . ?
N6 C98 C99 119.2(3) . . ?
C100 C98 C99 116.7(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C98 128.9(3) . . ?
C101 C100 H100 115.5 . . ?
C98 C100 H100 115.5 . . ?
N5 C101 C100 124.1(3) . . ?
N5 C101 C102 118.9(3) . . ?
C100 C101 C102 116.9(3) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 C109 120.6(3) . . ?
C104 C103 N5 119.6(3) . . ?
C109 C103 N5 119.6(3) . . ?
C106 C104 C103 119.1(4) . . ?
C106 C104 C105 119.9(4) . . ?
C103 C104 C105 121.0(3) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C106 C107 121.0(4) . . ?
C104 C106 H106 119.5 . . ?
C107 C106 H106 119.5 . . ?
C106 C107 C108 120.2(4) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C107 C108 C109 120.3(4) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 H108 119.8 . . ?
C108 C109 C103 118.8(3) . . ?
C108 C109 C110 120.2(3) . . ?
C103 C109 C110 121.1(3) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_PLAT412_Cj1341              
;
PROBLEM: Short Intra XH3 .. XHn H7C ..H5A . 1.47 Ang.
RESPONSE: arises due to disorder in ethylene moeity of Bpin unit
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1343
_database_code_depnum_ccdc_archive 'CCDC 1902615'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H53 B Mg N2 O4'
_chemical_formula_weight         600.91

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'
O O 0.0106 0.0060 '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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   29.445(6)
_cell_length_b                   70.806(14)
_cell_length_c                   9.946(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20736(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11264
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             7824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39551
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -90
_diffrn_reflns_limit_k_max       90
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11264
_reflns_number_gt                10743
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0489P)²+12.9582P] 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 4848 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     607
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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 0.27546(2) 0.58750(2) 0.59347(6) 0.01838(13) Uani 1 1 d . . . . .
O1 O 0.32753(4) 0.58121(2) 0.71699(13) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.22362(5) 0.57101(2) 0.52438(17) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.22840(6) 0.55094(3) 0.5077(2) 0.0207(4) Uani 1 1 d . . . . .
B1 B 0.36304(7) 0.58115(3) 0.6050(2) 0.0192(4) Uani 1 1 d . . . . .
Mg2 Mg 0.500000 0.500000 0.50105(8) 0.01689(17) Uani 1 2 d S T P . .
O2 O 0.38636(5) 0.56353(2) 0.62140(14) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.23500(6) 0.61038(2) 0.64039(18) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.21362(6) 0.53923(3) 0.6127(2) 0.0216(4) Uani 1 1 d . . . . .
B2 B 0.500000 0.500000 0.2377(3) 0.0188(6) Uani 1 2 d S T P . .
O3 O 0.33221(4) 0.58402(2) 0.48344(13) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.53180(5) 0.51737(2) 0.63695(15) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.19134(7) 0.54747(3) 0.7361(2) 0.0252(4) Uani 1 1 d . . . . .
H3A H 0.159432 0.550284 0.716531 0.038 Uiso 1 1 calc R U . . .
H3B H 0.207042 0.559126 0.761927 0.038 Uiso 1 1 calc R U . . .
H3C H 0.193078 0.538359 0.810128 0.038 Uiso 1 1 calc R U . . .
O4 O 0.39466(5) 0.59667(2) 0.59533(14) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.21945(7) 0.51972(3) 0.6009(2) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.209581 0.511725 0.671862 0.029 Uiso 1 1 calc R U . . .
O5 O 0.46398(5) 0.49255(2) 0.15583(13) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.23941(7) 0.51173(3) 0.4874(2) 0.0261(4) Uani 1 1 d . . . . .
O6 O 0.52400(4) 0.48693(2) 0.33597(13) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.24528(9) 0.49055(3) 0.4766(3) 0.0364(5) Uani 1 1 d . . . . .
H6A H 0.237521 0.486435 0.385411 0.055 Uiso 1 1 calc R U . . .
H6B H 0.225212 0.484282 0.541381 0.055 Uiso 1 1 calc R U . . .
H6C H 0.276897 0.487211 0.496184 0.055 Uiso 1 1 calc R U . . .
C7 C 0.25346(7) 0.52364(3) 0.3847(2) 0.0270(4) Uani 1 1 d . . . . .
H7 H 0.267045 0.518293 0.306832 0.032 Uiso 1 1 calc R U . . .
C8 C 0.24828(7) 0.54325(3) 0.3919(2) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.26349(8) 0.55570(3) 0.2780(2) 0.0314(5) Uani 1 1 d . . . . .
H9A H 0.291131 0.562470 0.304209 0.047 Uiso 1 1 calc R U . . .
H9B H 0.239497 0.564823 0.256851 0.047 Uiso 1 1 calc R U . . .
H9C H 0.269741 0.547919 0.198620 0.047 Uiso 1 1 calc R U . . .
C10 C 0.14672(7) 0.56572(3) 0.4334(2) 0.0299(5) Uani 1 1 d . . . . .
H10A H 0.159383 0.561144 0.348309 0.045 Uiso 1 1 calc R U . . .
H10B H 0.119522 0.573281 0.415380 0.045 Uiso 1 1 calc R U . . .
H10C H 0.138639 0.554926 0.490289 0.045 Uiso 1 1 calc R U . . .
C11 C 0.18175(7) 0.57780(3) 0.5051(2) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.16708(7) 0.59559(3) 0.5471(2) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.136405 0.598443 0.525556 0.032 Uiso 1 1 calc R U . . .
C13 C 0.19046(7) 0.61005(3) 0.6165(2) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.15991(7) 0.62609(3) 0.6610(3) 0.0357(5) Uani 1 1 d . . . . .
H14A H 0.169987 0.630757 0.748844 0.054 Uiso 1 1 calc R U . . .
H14B H 0.128562 0.621540 0.667946 0.054 Uiso 1 1 calc R U . . .
H14C H 0.161414 0.636348 0.595022 0.054 Uiso 1 1 calc R U . . .
C15 C 0.25210(6) 0.62730(3) 0.7046(2) 0.0215(4) Uani 1 1 d . . . . .
C16 C 0.25839(7) 0.64399(3) 0.6306(2) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.24842(7) 0.64508(3) 0.4818(2) 0.0275(4) Uani 1 1 d . . . . .
H17A H 0.217467 0.649792 0.468129 0.041 Uiso 1 1 calc R U . . .
H17B H 0.251261 0.632479 0.441888 0.041 Uiso 1 1 calc R U . . .
H17C H 0.270078 0.653678 0.438714 0.041 Uiso 1 1 calc R U . . .
C18 C 0.27382(7) 0.66016(3) 0.6974(2) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.278073 0.671456 0.647405 0.030 Uiso 1 1 calc R U . . .
C19 C 0.28317(7) 0.66024(3) 0.8347(2) 0.0262(4) Uani 1 1 d . . . . .
C20 C 0.29880(9) 0.67802(3) 0.9056(3) 0.0340(5) Uani 1 1 d . . . . .
H20A H 0.296526 0.688771 0.843940 0.051 Uiso 1 1 calc R U . . .
H20B H 0.330422 0.676497 0.934406 0.051 Uiso 1 1 calc R U . . .
H20C H 0.279575 0.680293 0.984400 0.051 Uiso 1 1 calc R U . . .
C21 C 0.27753(7) 0.64347(3) 0.9051(2) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.284334 0.643202 0.998449 0.031 Uiso 1 1 calc R U . . .
C22 C 0.26218(7) 0.62699(3) 0.8430(2) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.25544(8) 0.60925(3) 0.9244(2) 0.0310(5) Uani 1 1 d . . . . .
H23A H 0.224540 0.604493 0.910502 0.047 Uiso 1 1 calc R U . . .
H23B H 0.259998 0.612065 1.019886 0.047 Uiso 1 1 calc R U . . .
H23C H 0.277399 0.599671 0.895584 0.047 Uiso 1 1 calc R U . . .
C24 C 0.34283(7) 0.56751(3) 0.81696(19) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.30292(7) 0.55984(3) 0.8966(2) 0.0265(4) Uani 1 1 d . . . . .
H25A H 0.290106 0.569914 0.952495 0.040 Uiso 1 1 calc R U . . .
H25B H 0.313251 0.549466 0.954241 0.040 Uiso 1 1 calc R U . . .
H25C H 0.279637 0.555175 0.834514 0.040 Uiso 1 1 calc R U . . .
C26 C 0.37585(8) 0.57749(3) 0.9110(2) 0.0277(4) Uani 1 1 d . . . . .
H26A H 0.402780 0.581441 0.860364 0.042 Uiso 1 1 calc R U . . .
H26B H 0.384927 0.568844 0.983060 0.042 Uiso 1 1 calc R U . . .
H26C H 0.361090 0.588620 0.950055 0.042 Uiso 1 1 calc R U . . .
C27 C 0.36673(6) 0.55244(3) 0.72660(19) 0.0204(4) Uani 1 1 d . . . . .
C28 C 0.40433(7) 0.54163(3) 0.7977(2) 0.0275(4) Uani 1 1 d . . . . .
H28A H 0.417292 0.532265 0.736146 0.041 Uiso 1 1 calc R U . . .
H28B H 0.391830 0.535201 0.876753 0.041 Uiso 1 1 calc R U . . .
H28C H 0.428114 0.550453 0.826133 0.041 Uiso 1 1 calc R U . . .
C29 C 0.33312(7) 0.53840(3) 0.6661(2) 0.0249(4) Uani 1 1 d . . . . .
H29A H 0.308115 0.545297 0.623462 0.037 Uiso 1 1 calc R U . . .
H29B H 0.321048 0.530264 0.737354 0.037 Uiso 1 1 calc R U . . .
H29C H 0.348622 0.530633 0.598723 0.037 Uiso 1 1 calc R U . . .
C30 C 0.38640(7) 0.60800(3) 0.4789(2) 0.0224(4) Uani 1 1 d . . . . .
C31 C 0.35962(8) 0.62548(3) 0.5208(2) 0.0295(4) Uani 1 1 d . . . . .
H31A H 0.330114 0.621619 0.557232 0.044 Uiso 1 1 calc R U . . .
H31B H 0.354936 0.633630 0.442434 0.044 Uiso 1 1 calc R U . . .
H31C H 0.376598 0.632404 0.589746 0.044 Uiso 1 1 calc R U . . .
C32 C 0.43197(7) 0.61408(3) 0.4187(2) 0.0314(5) Uani 1 1 d . . . . .
H32A H 0.446458 0.623330 0.478123 0.047 Uiso 1 1 calc R U . . .
H32B H 0.426881 0.619774 0.330171 0.047 Uiso 1 1 calc R U . . .
H32C H 0.451731 0.603021 0.409254 0.047 Uiso 1 1 calc R U . . .
C33 C 0.35864(6) 0.59453(3) 0.38543(19) 0.0215(4) Uani 1 1 d . . . . .
C34 C 0.32681(7) 0.60436(3) 0.2863(2) 0.0277(4) Uani 1 1 d . . . . .
H34A H 0.311704 0.594871 0.230234 0.042 Uiso 1 1 calc R U . . .
H34B H 0.344368 0.612934 0.229086 0.042 Uiso 1 1 calc R U . . .
H34C H 0.303925 0.611576 0.336140 0.042 Uiso 1 1 calc R U . . .
C35 C 0.38874(7) 0.58036(3) 0.3117(2) 0.0277(4) Uani 1 1 d . . . . .
H35A H 0.409784 0.574505 0.375637 0.042 Uiso 1 1 calc R U . . .
H35B H 0.406042 0.586904 0.241563 0.042 Uiso 1 1 calc R U . . .
H35C H 0.369732 0.570585 0.270512 0.042 Uiso 1 1 calc R U . . .
C36 C 0.500000 0.500000 0.8267(3) 0.0198(5) Uani 1 2 d S T P . .
H36 H 0.500001 0.500000 0.922226 0.024 Uiso 1 2 calc R U P . .
C37 C 0.52329(6) 0.51532(3) 0.76906(19) 0.0178(3) Uani 1 1 d . . . . .
C38 C 0.53921(7) 0.53034(3) 0.86651(19) 0.0235(4) Uani 1 1 d . . . . .
H38A H 0.572239 0.531739 0.859572 0.035 Uiso 1 1 calc R U . . .
H38B H 0.531142 0.526622 0.958366 0.035 Uiso 1 1 calc R U . . .
H38C H 0.524555 0.542382 0.844688 0.035 Uiso 1 1 calc R U . . .
C39 C 0.56229(6) 0.53266(3) 0.60299(18) 0.0186(3) Uani 1 1 d . . . . .
C40 C 0.54526(7) 0.54985(3) 0.55381(18) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.49519(7) 0.55312(3) 0.5375(2) 0.0282(4) Uani 1 1 d . . . . .
H41A H 0.479722 0.550469 0.622640 0.042 Uiso 1 1 calc R U . . .
H41B H 0.483340 0.544736 0.467369 0.042 Uiso 1 1 calc R U . . .
H41C H 0.489826 0.566294 0.511723 0.042 Uiso 1 1 calc R U . . .
C42 C 0.57594(7) 0.56432(3) 0.5232(2) 0.0259(4) Uani 1 1 d . . . . .
H42 H 0.564447 0.575999 0.490658 0.031 Uiso 1 1 calc R U . . .
C43 C 0.62255(7) 0.56225(3) 0.5385(2) 0.0274(4) Uani 1 1 d . . . . .
C44 C 0.65471(9) 0.57839(3) 0.5071(3) 0.0394(6) Uani 1 1 d . . . . .
H44A H 0.647108 0.583767 0.419174 0.059 Uiso 1 1 calc R U . . .
H44B H 0.685998 0.573675 0.505619 0.059 Uiso 1 1 calc R U . . .
H44C H 0.651812 0.588164 0.576386 0.059 Uiso 1 1 calc R U . . .
C45 C 0.63859(7) 0.54507(3) 0.5870(2) 0.0257(4) Uani 1 1 d . . . . .
H45 H 0.670386 0.543361 0.597774 0.031 Uiso 1 1 calc R U . . .
C46 C 0.60932(7) 0.53027(3) 0.62043(19) 0.0216(4) Uani 1 1 d . . . . .
C47 C 0.62948(7) 0.51229(3) 0.6770(2) 0.0270(4) Uani 1 1 d . . . . .
H47A H 0.653299 0.507676 0.616509 0.041 Uiso 1 1 calc R U . . .
H47B H 0.605641 0.502703 0.685285 0.041 Uiso 1 1 calc R U . . .
H47C H 0.642547 0.514852 0.765729 0.041 Uiso 1 1 calc R U . . .
C48 C 0.42090(7) 0.49954(3) 0.19817(19) 0.0211(4) Uani 1 1 d . . . . .
C49 C 0.60062(7) 0.47594(3) 0.3805(2) 0.0262(4) Uani 1 1 d . . . . .
H49A H 0.601075 0.485408 0.452371 0.039 Uiso 1 1 calc R U . . .
H49B H 0.630955 0.474911 0.340655 0.039 Uiso 1 1 calc R U . . .
H49C H 0.591632 0.463686 0.417805 0.039 Uiso 1 1 calc R U . . .
C50 C 0.39120(7) 0.50247(3) 0.0740(2) 0.0270(4) Uani 1 1 d . . . . .
H50A H 0.408578 0.509212 0.004990 0.041 Uiso 1 1 calc R U . . .
H50B H 0.364367 0.509894 0.098451 0.041 Uiso 1 1 calc R U . . .
H50C H 0.381617 0.490169 0.038763 0.041 Uiso 1 1 calc R U . . .
C51 C 0.56689(6) 0.48184(3) 0.27336(19) 0.0201(4) Uani 1 1 d . . . . .
C52 C 0.39918(7) 0.48479(3) 0.2900(2) 0.0282(4) Uani 1 1 d . . . . .
H52A H 0.398852 0.472524 0.244415 0.042 Uiso 1 1 calc R U . . .
H52B H 0.367982 0.488589 0.311174 0.042 Uiso 1 1 calc R U . . .
H52C H 0.416770 0.483804 0.373361 0.042 Uiso 1 1 calc R U . . .
C53 C 0.55753(7) 0.46544(3) 0.1769(2) 0.0259(4) Uani 1 1 d . . . . .
H53A H 0.542735 0.455133 0.225920 0.039 Uiso 1 1 calc R U . . .
H53B H 0.586258 0.460940 0.138864 0.039 Uiso 1 1 calc R U . . .
H53C H 0.537607 0.469764 0.104223 0.039 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 2.0126(15) . ?
Mg1 O1 2.0145(15) . ?
Mg1 N1 2.0408(18) . ?
Mg1 N2 2.0645(18) . ?
O1 C24 1.460(2) . ?
O1 B1 1.528(2) . ?
N1 C11 1.337(3) . ?
N1 C1 1.438(2) . ?
C1 C8 1.402(3) . ?
C1 C2 1.403(3) . ?
B1 O2 1.433(2) . ?
B1 O4 1.443(2) . ?
B1 O3 1.526(2) . ?
Mg2 O6 2.0129(15) 2_665 ?
Mg2 O6 2.0130(15) . ?
Mg2 N3 2.0535(17) . ?
Mg2 N3 2.0535(17) 2_665 ?
O2 C27 1.430(2) . ?
N2 C13 1.333(3) . ?
N2 C15 1.448(3) . ?
C2 C4 1.397(3) . ?
C2 C3 1.509(3) . ?
B2 O5 1.437(2) 2_665 ?
B2 O5 1.437(2) . ?
B2 O6 1.520(2) 2_665 ?
B2 O6 1.521(2) . ?
O3 C33 1.453(2) . ?
N3 C37 1.345(2) . ?
N3 C39 1.446(2) . ?
O4 C30 1.429(2) . ?
C4 C5 1.393(3) . ?
O5 C48 1.425(2) . ?
C5 C7 1.388(3) . ?
C5 C6 1.513(3) . ?
O6 C51 1.453(2) . ?
C7 C8 1.399(3) . ?
C8 C9 1.504(3) . ?
C10 C11 1.518(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.414(3) . ?
C13 C14 1.515(3) . ?
C15 C16 1.405(3) . ?
C15 C22 1.408(3) . ?
C16 C18 1.399(3) . ?
C16 C17 1.512(3) . ?
C18 C19 1.393(3) . ?
C19 C21 1.389(3) . ?
C19 C20 1.514(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.507(3) . ?
C24 C25 1.518(3) . ?
C24 C26 1.523(3) . ?
C24 C27 1.563(3) . ?
C27 C28 1.521(3) . ?
C27 C29 1.526(3) . ?
C30 C31 1.525(3) . ?
C30 C32 1.531(3) . ?
C30 C33 1.563(3) . ?
C33 C35 1.526(3) . ?
C33 C34 1.528(3) . ?
C36 C37 1.406(2) . ?
C36 C37 1.406(2) 2_665 ?
C37 C38 1.513(2) . ?
C39 C40 1.405(3) . ?
C39 C46 1.406(3) . ?
C40 C42 1.400(3) . ?
C40 C41 1.501(3) . ?
C42 C43 1.389(3) . ?
C43 C45 1.391(3) . ?
C43 C44 1.516(3) . ?
C45 C46 1.397(3) . ?
C46 C47 1.513(3) . ?
C48 C50 1.528(3) . ?
C48 C52 1.528(3) . ?
C48 C51 1.558(3) 2_665 ?
C49 C51 1.515(3) . ?
C51 C53 1.531(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O1 70.89(6) . . ?
O3 Mg1 N1 111.58(7) . . ?
O1 Mg1 N1 130.41(7) . . ?
O3 Mg1 N2 134.27(7) . . ?
O1 Mg1 N2 118.34(7) . . ?
N1 Mg1 N2 95.37(7) . . ?
C24 O1 B1 106.46(14) . . ?
C24 O1 Mg1 142.83(12) . . ?
B1 O1 Mg1 94.41(10) . . ?
C11 N1 C1 115.40(16) . . ?
C11 N1 Mg1 122.18(13) . . ?
C1 N1 Mg1 122.06(12) . . ?
C8 C1 C2 120.76(18) . . ?
C8 C1 N1 121.29(18) . . ?
C2 C1 N1 117.92(17) . . ?
O2 B1 O4 111.18(16) . . ?
O2 B1 O3 119.41(17) . . ?
O4 B1 O3 103.28(15) . . ?
O2 B1 O1 104.32(15) . . ?
O4 B1 O1 119.20(16) . . ?
O3 B1 O1 99.79(14) . . ?
O6 Mg2 O6 70.69(8) 2_665 . ?
O6 Mg2 N3 114.93(6) 2_665 . ?
O6 Mg2 N3 130.72(6) . . ?
O6 Mg2 N3 130.72(6) 2_665 2_665 ?
O6 Mg2 N3 114.92(6) . 2_665 ?
N3 Mg2 N3 97.67(9) . 2_665 ?
C27 O2 B1 111.55(14) . . ?
C13 N2 C15 115.80(16) . . ?
C13 N2 Mg1 120.90(13) . . ?
C15 N2 Mg1 123.26(13) . . ?
C4 C2 C1 118.95(18) . . ?
C4 C2 C3 120.27(18) . . ?
C1 C2 C3 120.78(17) . . ?
O5 B2 O5 111.0(2) 2_665 . ?
O5 B2 O6 118.93(8) 2_665 2_665 ?
O5 B2 O6 104.16(8) . 2_665 ?
O5 B2 O6 104.16(8) 2_665 . ?
O5 B2 O6 118.91(8) . . ?
O6 B2 O6 99.97(19) 2_665 . ?
C33 O3 B1 106.33(14) . . ?
C33 O3 Mg1 138.34(12) . . ?
B1 O3 Mg1 94.56(10) . . ?
C37 N3 C39 115.12(15) . . ?
C37 N3 Mg2 119.56(12) . . ?
C39 N3 Mg2 125.28(12) . . ?
C30 O4 B1 111.82(15) . . ?
C5 C4 C2 121.44(19) . . ?
C48 O5 B2 111.21(14) . . ?
C7 C5 C4 118.41(19) . . ?
C7 C5 C6 121.1(2) . . ?
C4 C5 C6 120.5(2) . . ?
C51 O6 B2 106.21(13) . . ?
C51 O6 Mg2 140.21(11) . . ?
B2 O6 Mg2 94.66(11) . . ?
C5 C7 C8 122.18(19) . . ?
C7 C8 C1 118.26(19) . . ?
C7 C8 C9 120.70(19) . . ?
C1 C8 C9 121.04(19) . . ?
N1 C11 C12 124.51(18) . . ?
N1 C11 C10 119.45(18) . . ?
C12 C11 C10 116.04(18) . . ?
C11 C12 C13 130.48(19) . . ?
N2 C13 C12 125.36(18) . . ?
N2 C13 C14 121.26(19) . . ?
C12 C13 C14 113.36(18) . . ?
C16 C15 C22 119.79(18) . . ?
C16 C15 N2 120.73(18) . . ?
C22 C15 N2 119.47(18) . . ?
C18 C16 C15 118.88(19) . . ?
C18 C16 C17 119.08(18) . . ?
C15 C16 C17 122.04(18) . . ?
C19 C18 C16 122.19(19) . . ?
C21 C19 C18 117.84(19) . . ?
C21 C19 C20 120.8(2) . . ?
C18 C19 C20 121.3(2) . . ?
C19 C21 C22 122.0(2) . . ?
C21 C22 C15 119.24(19) . . ?
C21 C22 C23 120.1(2) . . ?
C15 C22 C23 120.64(19) . . ?
O1 C24 C25 110.76(16) . . ?
O1 C24 C26 107.88(15) . . ?
C25 C24 C26 109.87(17) . . ?
O1 C24 C27 101.59(14) . . ?
C25 C24 C27 113.84(16) . . ?
C26 C24 C27 112.50(17) . . ?
O2 C27 C28 108.81(16) . . ?
O2 C27 C29 109.35(16) . . ?
C28 C27 C29 109.11(16) . . ?
O2 C27 C24 103.18(14) . . ?
C28 C27 C24 113.84(17) . . ?
C29 C27 C24 112.31(16) . . ?
O4 C30 C31 108.79(17) . . ?
O4 C30 C32 109.01(16) . . ?
C31 C30 C32 109.39(17) . . ?
O4 C30 C33 103.19(15) . . ?
C31 C30 C33 112.78(16) . . ?
C32 C30 C33 113.38(17) . . ?
O3 C33 C35 107.29(16) . . ?
O3 C33 C34 109.72(16) . . ?
C35 C33 C34 110.22(17) . . ?
O3 C33 C30 101.16(14) . . ?
C35 C33 C30 112.54(16) . . ?
C34 C33 C30 115.25(17) . . ?
C37 C36 C37 131.8(2) . 2_665 ?
N3 C37 C36 124.93(18) . . ?
N3 C37 C38 119.46(16) . . ?
C36 C37 C38 115.60(17) . . ?
C40 C39 C46 119.93(17) . . ?
C40 C39 N3 120.55(17) . . ?
C46 C39 N3 119.52(17) . . ?
C42 C40 C39 118.68(19) . . ?
C42 C40 C41 119.84(19) . . ?
C39 C40 C41 121.46(17) . . ?
C43 C42 C40 122.5(2) . . ?
C42 C43 C45 117.76(18) . . ?
C42 C43 C44 121.0(2) . . ?
C45 C43 C44 121.2(2) . . ?
C43 C45 C46 121.9(2) . . ?
C45 C46 C39 119.21(19) . . ?
C45 C46 C47 118.53(18) . . ?
C39 C46 C47 122.25(17) . . ?
O5 C48 C50 108.52(16) . . ?
O5 C48 C52 108.16(16) . . ?
C50 C48 C52 109.67(16) . . ?
O5 C48 C51 103.33(15) . 2_665 ?
C50 C48 C51 113.93(16) . 2_665 ?
C52 C48 C51 112.83(16) . 2_665 ?
O6 C51 C49 109.66(15) . . ?
O6 C51 C53 107.45(15) . . ?
C49 C51 C53 110.46(16) . . ?
O6 C51 C48 101.34(14) . 2_665 ?
C49 C51 C48 114.82(16) . 2_665 ?
C53 C51 C48 112.49(16) . 2_665 ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.039

