# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_s16msh28
_database_code_depnum_ccdc_archive 'CCDC 1504017'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H72 B Mg N3 O3, C7 H8'
_chemical_formula_sum            'C55 H80 B Mg N3 O3'
_chemical_formula_weight         866.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.17488(14)
_cell_length_b                   19.0562(3)
_cell_length_c                   30.0078(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.2810(17)
_cell_angle_gamma                90
_cell_volume                     5237.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10363
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      69.5860
_cell_measurement_theta_min      2.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.840
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7736
_reflns_number_total             9773
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9773
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+1.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          
;
The asymmetric unit in this structure incorporates 
one molecule of the magnesium complex and one 
molecule of toluene. C25 and C26 were modelled 
as being disordered over 2 sites in a 65:35 ratio. 
Distances from the arising fractional occupancy 
carbon atoms were refined subject to being similar 
and ADP restraints were included for C26A. H1, 
attached to B1, was readily located and refined 
freely.
Disorder also prevailed in the solvent region 
such that the toluene entity has been modelled 
as being distributed over 3 overlaid sites. In 
a 50:25:25 ratio. The associated phenyl rings 
were treated as rigid hexagons and planarity, 
distance and ADP restraints were employed on 
merit to achieve the optimal chemically sensible 
refinement.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.32996(5) 0.75583(3) 0.39397(2) 0.02234(12) Uani 1 1 d . . . . .
O1 O 0.43701(12) 0.77210(6) 0.34011(4) 0.0283(2) Uani 1 1 d . . . . .
O2 O 0.14714(11) 0.73815(6) 0.35784(4) 0.0289(3) Uani 1 1 d . . . . .
O3 O -0.00729(12) 0.78816(7) 0.30211(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.38886(14) 0.83513(7) 0.43777(5) 0.0279(3) Uani 1 1 d . . . . .
N2 N 0.41466(14) 0.68029(7) 0.43565(4) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.25177(14) 0.79648(7) 0.28873(4) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.5598(2) 0.88824(11) 0.49489(7) 0.0406(4) Uani 1 1 d . . . . .
H1A H 0.6516 0.9051 0.4835 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.5771 0.8727 0.5259 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.4879 0.9263 0.4936 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.50233(17) 0.82722(9) 0.46653(6) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.57602(17) 0.76324(10) 0.47408(6) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.6687 0.7668 0.4897 0.038 Uiso 1 1 calc R . . . .
C4 C 0.53313(17) 0.69517(9) 0.46202(5) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.6296(2) 0.63657(10) 0.48065(7) 0.0398(4) Uani 1 1 d . . . . .
H5A H 0.5686 0.5973 0.4895 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.6882 0.6536 0.5067 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.6943 0.6208 0.4578 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.31783(19) 0.90199(9) 0.43250(6) 0.0343(4) Uani 1 1 d . . . . .
C7 C 0.1799(2) 0.90959(11) 0.45027(7) 0.0431(5) Uani 1 1 d . . . . .
C8 C 0.1038(2) 0.97202(13) 0.44121(9) 0.0579(6) Uani 1 1 d . . . . .
H8 H 0.0103 0.9785 0.4526 0.069 Uiso 1 1 calc R . . . .
C9 C 0.1621(3) 1.02425(13) 0.41605(10) 0.0650(7) Uani 1 1 d . . . . .
H9 H 0.1083 1.0661 0.4101 0.078 Uiso 1 1 calc R . . . .
C10 C 0.2980(3) 1.01632(11) 0.39935(9) 0.0544(6) Uani 1 1 d . . . . .
H10 H 0.3369 1.0531 0.3823 0.065 Uiso 1 1 calc R . . . .
C11 C 0.3797(2) 0.95520(10) 0.40713(7) 0.0406(4) Uani 1 1 d . . . . .
C12 C 0.1173(2) 0.85169(12) 0.47815(8) 0.0488(5) Uani 1 1 d . . . . .
H12 H 0.1378 0.8062 0.4631 0.059 Uiso 1 1 calc R . . . .
C13 C -0.0485(2) 0.85595(16) 0.48233(10) 0.0695(8) Uani 1 1 d . . . . .
H13A H -0.0828 0.8127 0.4960 0.104 Uiso 1 1 calc GR . . . .
H13B H -0.0972 0.8617 0.4526 0.104 Uiso 1 1 calc GR . . . .
H13C H -0.0713 0.8961 0.5011 0.104 Uiso 1 1 calc GR . . . .
C14 C 0.1904(2) 0.84832(14) 0.52510(8) 0.0581(6) Uani 1 1 d . . . . .
H14A H 0.2952 0.8398 0.5232 0.087 Uiso 1 1 calc GR . . . .
H14B H 0.1472 0.8101 0.5418 0.087 Uiso 1 1 calc GR . . . .
H14C H 0.1758 0.8929 0.5405 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.5293(2) 0.94886(10) 0.38802(7) 0.0426(4) Uani 1 1 d . . . . .
H15 H 0.5709 0.9021 0.3969 0.051 Uiso 1 1 calc R . . . .
C16 C 0.5215(3) 0.95305(12) 0.33721(8) 0.0535(5) Uani 1 1 d . . . . .
H16A H 0.4539 0.9173 0.3249 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.6188 0.9449 0.3263 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.4868 0.9997 0.3277 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.6350(3) 1.00588(13) 0.40670(9) 0.0601(6) Uani 1 1 d . . . . .
H17A H 0.5975 1.0523 0.3978 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.7313 0.9989 0.3948 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.6436 1.0027 0.4393 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.36101(17) 0.60941(8) 0.43391(6) 0.0273(3) Uani 1 1 d . . . . .
C19 C 0.26214(18) 0.58792(9) 0.46557(6) 0.0312(4) Uani 1 1 d . . . . .
C20 C 0.2026(2) 0.52100(10) 0.46164(7) 0.0383(4) Uani 1 1 d . . . . .
H20 H 0.1370 0.5056 0.4830 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2362(2) 0.47660(10) 0.42763(8) 0.0459(5) Uani 1 1 d . . . . .
H21 H 0.1921 0.4316 0.4250 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3348(2) 0.49811(10) 0.39719(8) 0.0483(5) Uani 1 1 d . . . . .
H22 H 0.3590 0.4671 0.3739 0.058 Uiso 1 1 calc R . . . .
C23 C 0.3993(2) 0.56426(9) 0.39991(7) 0.0366(4) Uani 1 1 d . . . . .
C24 C 0.2214(2) 0.63648(12) 0.50278(7) 0.0485(5) Uani 1 1 d D . . . .
H24 H 0.2212 0.6846 0.4895 0.058 Uiso 0.65 1 calc R . P A 1
H24A H 0.2660 0.6837 0.4986 0.058 Uiso 0.35 1 calc R . P B 2
C27 C 0.5111(2) 0.58434(10) 0.36665(7) 0.0427(5) Uani 1 1 d . . . . .
H27 H 0.5476 0.6324 0.3747 0.051 Uiso 1 1 calc R . . . .
C28 C 0.4451(3) 0.58759(12) 0.31929(8) 0.0526(5) Uani 1 1 d . . . . .
H28A H 0.4061 0.5414 0.3106 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.5205 0.6012 0.2991 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.3661 0.6223 0.3175 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.6418(2) 0.53473(12) 0.36992(9) 0.0559(6) Uani 1 1 d . . . . .
H29A H 0.6850 0.5348 0.4006 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.7147 0.5504 0.3494 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.6096 0.4871 0.3619 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.38932(17) 0.78587(8) 0.30082(6) 0.0272(3) Uani 1 1 d . . . . .
H30 H 0.4582 0.7887 0.2784 0.033 Uiso 1 1 calc R . . . .
C31 C 0.21428(18) 0.81431(10) 0.24245(6) 0.0314(4) Uani 1 1 d . . . . .
C32 C 0.2228(2) 0.76290(11) 0.20947(6) 0.0398(4) Uani 1 1 d . . . . .
C33 C 0.1856(3) 0.78265(14) 0.16525(7) 0.0542(6) Uani 1 1 d . . . . .
H33 H 0.1930 0.7493 0.1420 0.065 Uiso 1 1 calc R . . . .
C34 C 0.1384(3) 0.84983(15) 0.15500(7) 0.0605(7) Uani 1 1 d . . . . .
H34 H 0.1115 0.8619 0.1249 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1301(2) 0.89920(14) 0.18801(7) 0.0537(6) Uani 1 1 d . . . . .
H35 H 0.0968 0.9451 0.1804 0.064 Uiso 1 1 calc R . . . .
C36 C 0.1693(2) 0.88348(11) 0.23245(6) 0.0395(4) Uani 1 1 d . . . . .
C37 C 0.2700(3) 0.68772(11) 0.21943(7) 0.0480(5) Uani 1 1 d . . . . .
H37 H 0.2769 0.6819 0.2526 0.058 Uiso 1 1 calc R . . . .
C38 C 0.1591(4) 0.63425(16) 0.20036(10) 0.0823(10) Uani 1 1 d . . . . .
H38A H 0.0615 0.6469 0.2093 0.123 Uiso 1 1 calc GR . . . .
H38B H 0.1849 0.5875 0.2118 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.1599 0.6341 0.1677 0.123 Uiso 1 1 calc GR . . . .
C39 C 0.4206(3) 0.67162(13) 0.20249(9) 0.0644(7) Uani 1 1 d . . . . .
H39A H 0.4484 0.6234 0.2105 0.097 Uiso 1 1 calc GR . . . .
H39B H 0.4926 0.7043 0.2161 0.097 Uiso 1 1 calc GR . . . .
H39C H 0.4173 0.6768 0.1700 0.097 Uiso 1 1 calc GR . . . .
C40 C 0.1627(2) 0.94058(11) 0.26735(7) 0.0459(5) Uani 1 1 d . . . . .
H40 H 0.2098 0.9219 0.2958 0.055 Uiso 1 1 calc R . . . .
C41 C 0.0048(3) 0.95969(14) 0.27620(10) 0.0652(7) Uani 1 1 d . . . . .
H41A H -0.0448 0.9774 0.2487 0.098 Uiso 1 1 calc GR . . . .
H41B H 0.0043 0.9960 0.2993 0.098 Uiso 1 1 calc GR . . . .
H41C H -0.0462 0.9179 0.2863 0.098 Uiso 1 1 calc GR . . . .
C42 C 0.2471(3) 1.00649(12) 0.25465(9) 0.0624(6) Uani 1 1 d . . . . .
H42A H 0.3486 0.9939 0.2499 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.2448 1.0410 0.2788 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.2019 1.0266 0.2272 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.01245(17) 0.69722(9) 0.35418(6) 0.0300(4) Uani 1 1 d . . . . .
C44 C -0.09658(18) 0.74975(10) 0.33092(6) 0.0329(4) Uani 1 1 d . . . . .
C45 C 0.0412(2) 0.63312(10) 0.32628(7) 0.0433(5) Uani 1 1 d . . . . .
H45A H 0.0643 0.6478 0.2962 0.065 Uiso 1 1 calc GR . . . .
H45B H -0.0458 0.6032 0.3245 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.1237 0.6068 0.3401 0.065 Uiso 1 1 calc GR . . . .
C46 C -0.0272(2) 0.67532(12) 0.40055(6) 0.0416(5) Uani 1 1 d . . . . .
H46A H 0.0449 0.6416 0.4128 0.062 Uiso 1 1 calc GR . . . .
H46B H -0.1242 0.6536 0.3988 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.0281 0.7167 0.4199 0.062 Uiso 1 1 calc GR . . . .
C47 C -0.2184(2) 0.71391(13) 0.30275(7) 0.0490(5) Uani 1 1 d . . . . .
H47A H -0.2851 0.7495 0.2897 0.074 Uiso 1 1 calc GR . . . .
H47B H -0.2723 0.6823 0.3216 0.074 Uiso 1 1 calc GR . . . .
H47C H -0.1763 0.6869 0.2788 0.074 Uiso 1 1 calc GR . . . .
C48 C -0.1616(2) 0.80105(12) 0.36328(8) 0.0505(5) Uani 1 1 d . . . . .
H48A H -0.0830 0.8225 0.3821 0.076 Uiso 1 1 calc GR . . . .
H48B H -0.2281 0.7759 0.3821 0.076 Uiso 1 1 calc GR . . . .
H48C H -0.2155 0.8377 0.3464 0.076 Uiso 1 1 calc GR . . . .
B1 B 0.1318(2) 0.79840(10) 0.32491(6) 0.0275(4) Uani 1 1 d . . . . .
H1 H 0.153(2) 0.8477(11) 0.3458(7) 0.037(5) Uiso 1 1 d . . . . .
C25 C 0.0670(4) 0.6249(5) 0.5164(3) 0.0404(15) Uani 0.65 1 d D . P C 1
H25A H 0.0019 0.6186 0.4896 0.061 Uiso 0.65 1 calc GR . P C 1
H25B H 0.0353 0.6656 0.5332 0.061 Uiso 0.65 1 calc GR . P C 1
H25C H 0.0638 0.5828 0.5351 0.061 Uiso 0.65 1 calc GR . P C 1
C26 C 0.3228(4) 0.6407(2) 0.54349(10) 0.0482(9) Uani 0.65 1 d D . P C 1
H26A H 0.3292 0.5947 0.5580 0.072 Uiso 0.65 1 calc GR . P C 1
H26B H 0.2857 0.6752 0.5642 0.072 Uiso 0.65 1 calc GR . P C 1
H26C H 0.4199 0.6550 0.5349 0.072 Uiso 0.65 1 calc GR . P C 1
C25A C 0.0649(8) 0.6448(9) 0.5147(7) 0.060(5) Uani 0.35 1 d D . P C 2
H25D H 0.0094 0.6687 0.4903 0.090 Uiso 0.35 1 calc GR . P C 2
H25E H 0.0613 0.6727 0.5420 0.090 Uiso 0.35 1 calc GR . P C 2
H25F H 0.0223 0.5984 0.5195 0.090 Uiso 0.35 1 calc GR . P C 2
C26A C 0.3000(12) 0.5992(6) 0.5425(2) 0.097(3) Uani 0.35 1 d D U P C 2
H26D H 0.2519 0.5543 0.5477 0.146 Uiso 0.35 1 calc GR . P C 2
H26E H 0.2964 0.6287 0.5692 0.146 Uiso 0.35 1 calc GR . P C 2
H26F H 0.4020 0.5908 0.5360 0.146 Uiso 0.35 1 calc GR . P C 2
C54 C 0.3260(4) 0.31861(18) 0.32611(11) 0.0461(10) Uani 0.5 1 d . . P D 1
C49 C 0.4213(4) 0.3143(2) 0.36371(15) 0.057(3) Uani 0.5 1 d G . P D 1
H49 H 0.5030 0.3449 0.3668 0.069 Uiso 0.5 1 calc R . P D 1
C50 C 0.3971(5) 0.2651(2) 0.39672(13) 0.0642(18) Uani 0.5 1 d G . P D 1
H50 H 0.4623 0.2622 0.4224 0.077 Uiso 0.5 1 calc R . P D 1
C51 C 0.2776(6) 0.2204(2) 0.39214(13) 0.0705(17) Uani 0.5 1 d G . P D 1
H51 H 0.2611 0.1868 0.4147 0.085 Uiso 0.5 1 calc R . P D 1
C52 C 0.1823(4) 0.2247(2) 0.35453(16) 0.0787(17) Uani 0.5 1 d G . P D 1
H52 H 0.1006 0.1941 0.3514 0.094 Uiso 0.5 1 calc R . P D 1
C53 C 0.2065(4) 0.2738(2) 0.32152(13) 0.061(2) Uani 0.5 1 d G . P D 1
H53 H 0.1413 0.2768 0.2958 0.073 Uiso 0.5 1 calc R . P D 1
C55 C 0.3510(14) 0.3737(7) 0.2891(4) 0.084(4) Uani 0.5 1 d . . P D 1
H55A H 0.2933 0.4158 0.2944 0.126 Uiso 0.5 1 calc GR . P D 1
H55B H 0.3206 0.3539 0.2599 0.126 Uiso 0.5 1 calc GR . P D 1
H55C H 0.4547 0.3861 0.2896 0.126 Uiso 0.5 1 calc GR . P D 1
C54A C 0.3358(10) 0.2855(5) 0.3622(3) 0.060(3) Uani 0.25 1 d . U P E 2
C53A C 0.4560(8) 0.3260(6) 0.3526(3) 0.054(4) Uani 0.25 1 d DG U P E 2
H53A H 0.5392 0.3273 0.3730 0.065 Uiso 0.25 1 calc R . P E 2
C52A C 0.4544(12) 0.3647(6) 0.3133(4) 0.059(4) Uani 0.25 1 d G U P E 2
H52A H 0.5366 0.3924 0.3068 0.070 Uiso 0.25 1 calc R . P E 2
C51A C 0.3326(15) 0.3628(6) 0.2836(3) 0.049(5) Uani 0.25 1 d G U P E 2
H51A H 0.3316 0.3892 0.2567 0.059 Uiso 0.25 1 calc R . P E 2
C50A C 0.2125(11) 0.3222(7) 0.2931(3) 0.076(4) Uani 0.25 1 d G U P E 2
H50A H 0.1292 0.3209 0.2728 0.092 Uiso 0.25 1 calc R . P E 2
C49A C 0.2140(8) 0.2836(6) 0.3324(4) 0.065(4) Uani 0.25 1 d DG U P E 2
H49A H 0.1319 0.2559 0.3390 0.078 Uiso 0.25 1 calc R . P E 2
C55A C 0.342(2) 0.2415(11) 0.4001(6) 0.084(5) Uani 0.25 1 d D U P E 2
H55E H 0.2437 0.2342 0.4101 0.125 Uiso 0.25 1 calc GR . P E 2
H55D H 0.4032 0.2636 0.4241 0.125 Uiso 0.25 1 calc GR . P E 2
H55F H 0.3849 0.1962 0.3924 0.125 Uiso 0.25 1 calc GR . P E 2
C54B C 0.2707(19) 0.2773(8) 0.3518(5) 0.112(7) Uani 0.25 1 d . U P F 3
C49B C 0.2022(11) 0.2989(8) 0.3116(6) 0.104(8) Uani 0.25 1 d G U P F 3
H49B H 0.1077 0.2818 0.3028 0.125 Uiso 0.25 1 calc R . P F 3
C50B C 0.2721(14) 0.3456(7) 0.2843(3) 0.069(5) Uani 0.25 1 d G U P F 3
H50B H 0.2253 0.3603 0.2569 0.083 Uiso 0.25 1 calc R . P F 3
C51B C 0.4104(14) 0.3706(6) 0.2972(4) 0.053(4) Uani 0.25 1 d G U P F 3
H51B H 0.4582 0.4025 0.2786 0.064 Uiso 0.25 1 calc R . P F 3
C52B C 0.4788(11) 0.3490(8) 0.3374(5) 0.086(5) Uani 0.25 1 d G U P F 3
H52B H 0.5734 0.3662 0.3463 0.103 Uiso 0.25 1 calc R . P F 3
C53B C 0.4090(19) 0.3024(9) 0.3647(3) 0.077(7) Uani 0.25 1 d G U P F 3
H53B H 0.4557 0.2876 0.3922 0.092 Uiso 0.25 1 calc R . P F 3
C55B C 0.200(3) 0.2308(15) 0.3879(10) 0.150(10) Uani 0.25 1 d . U P F 3
H55G H 0.2695 0.2250 0.4136 0.224 Uiso 0.25 1 calc GR . P F 3
H55H H 0.1751 0.1848 0.3751 0.224 Uiso 0.25 1 calc GR . P F 3
H55I H 0.1114 0.2537 0.3974 0.224 Uiso 0.25 1 calc GR . P F 3


_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 1.9631(12) . ?
Mg1 O2 1.9734(12) . ?
Mg1 N1 2.0547(14) . ?
Mg1 N2 2.0320(14) . ?
Mg1 B1 2.797(2) . ?
O1 C30 1.262(2) . ?
O2 C43 1.4600(18) . ?
O2 B1 1.516(2) . ?
O3 C44 1.427(2) . ?
O3 B1 1.427(2) . ?
N1 C2 1.322(2) . ?
N1 C6 1.436(2) . ?
N2 C4 1.338(2) . ?
N2 C18 1.438(2) . ?
N3 C30 1.309(2) . ?
N3 C31 1.452(2) . ?
N3 B1 1.590(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(2) . ?
C2 C3 1.406(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C5 1.512(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.517(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C15 1.523(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(3) . ?
C12 C14 1.527(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.525(3) . ?
C15 C17 1.540(3) . ?
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 1.411(2) . ?
C18 C23 1.395(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.513(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 C27 1.520(2) . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C25 1.512(3) . ?
C24 C26 1.495(3) . ?
C24 C25A 1.507(4) . ?
C24 C26A 1.532(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.514(3) . ?
C27 C29 1.526(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 C36 1.408(3) . ?
C32 C33 1.403(3) . ?
C32 C37 1.521(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 C40 1.514(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.527(3) . ?
C37 C39 1.531(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 H40 1.0000 . ?
C40 C41 1.532(3) . ?
C40 C42 1.535(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 1.552(2) . ?
C43 C45 1.512(3) . ?
C43 C46 1.517(2) . ?
C44 C47 1.524(3) . ?
C44 C48 1.523(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 H1 1.14(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C54 C49 1.3900 . ?
C54 C53 1.3900 . ?
C54 C55 1.555(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54A C53A 1.3900 . ?
C54A C49A 1.3900 . ?
C54A C55A 1.411(19) . ?
C53A H53A 0.9500 . ?
C53A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C55A H55E 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55F 0.9800 . ?
C54B C49B 1.3900 . ?
C54B C53B 1.3900 . ?
C54B C55B 1.57(3) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.3900 . ?
C50B H50B 0.9500 . ?
C50B C51B 1.3900 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C55B H55G 0.9800 . ?
C55B H55H 0.9800 . ?
C55B H55I 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 91.39(5) . . ?
O1 Mg1 N1 106.55(6) . . ?
O1 Mg1 N2 115.27(5) . . ?
O1 Mg1 B1 71.28(5) . . ?
O2 Mg1 N1 131.39(6) . . ?
O2 Mg1 N2 120.02(5) . . ?
O2 Mg1 B1 31.42(5) . . ?
N1 Mg1 B1 113.37(6) . . ?
N2 Mg1 N1 92.86(6) . . ?
N2 Mg1 B1 150.55(6) . . ?
C30 O1 Mg1 129.73(10) . . ?
C43 O2 Mg1 145.25(10) . . ?
C43 O2 B1 108.00(12) . . ?
B1 O2 Mg1 105.84(9) . . ?
B1 O3 C44 107.96(13) . . ?
C2 N1 Mg1 120.14(11) . . ?
C2 N1 C6 120.56(14) . . ?
C6 N1 Mg1 118.76(11) . . ?
C4 N2 Mg1 118.89(11) . . ?
C4 N2 C18 119.05(14) . . ?
C18 N2 Mg1 121.68(10) . . ?
C30 N3 C31 118.25(14) . . ?
C30 N3 B1 120.55(14) . . ?
C31 N3 B1 120.83(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.94(16) . . ?
N1 C2 C3 123.87(15) . . ?
C3 C2 C1 115.18(16) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 C2 129.61(15) . . ?
C4 C3 H3 115.2 . . ?
N2 C4 C3 123.86(15) . . ?
N2 C4 C5 120.04(16) . . ?
C3 C4 C5 116.10(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.49(17) . . ?
C11 C6 N1 120.30(16) . . ?
C11 C6 C7 121.99(18) . . ?
C6 C7 C12 120.70(18) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 C12 121.7(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 123.15(17) . . ?
C10 C11 C6 117.5(2) . . ?
C10 C11 C15 119.3(2) . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 114.5(2) . . ?
C7 C12 C14 112.29(17) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 108.17(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 112.36(18) . . ?
C11 C15 C17 111.69(18) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 108.64(18) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.70(15) . . ?
C23 C18 N2 120.39(15) . . ?
C23 C18 C19 120.80(16) . . ?
C18 C19 C24 120.98(16) . . ?
C20 C19 C18 118.29(17) . . ?
C20 C19 C24 120.73(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.61(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.39(18) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.38(19) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.19(16) . . ?
C22 C23 C18 118.49(17) . . ?
C22 C23 C27 119.31(17) . . ?
C19 C24 H24 105.2 . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 C26A 99.5(4) . . ?
C25 C24 C19 112.6(4) . . ?
C25 C24 H24 105.2 . . ?
C26 C24 C19 117.9(2) . . ?
C26 C24 H24 105.2 . . ?
C26 C24 C25 109.7(4) . . ?
C25A C24 C19 121.2(8) . . ?
C25A C24 H24A 109.7 . . ?
C25A C24 C26A 106.1(9) . . ?
C26A C24 H24A 109.7 . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C29 111.03(17) . . ?
C28 C27 C23 112.24(18) . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 110.87(18) . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 N3 124.66(15) . . ?
O1 C30 H30 117.7 . . ?
N3 C30 H30 117.7 . . ?
C32 C31 N3 119.55(16) . . ?
C32 C31 C36 122.20(17) . . ?
C36 C31 N3 118.25(16) . . ?
C31 C32 C33 117.5(2) . . ?
C31 C32 C37 123.23(17) . . ?
C33 C32 C37 119.3(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C40 123.24(17) . . ?
C35 C36 C31 117.5(2) . . ?
C35 C36 C40 119.28(19) . . ?
C32 C37 H37 107.5 . . ?
C32 C37 C38 112.3(2) . . ?
C32 C37 C39 112.05(17) . . ?
C38 C37 H37 107.5 . . ?
C38 C37 C39 109.7(2) . . ?
C39 C37 H37 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.6 . . ?
C36 C40 C41 111.5(2) . . ?
C36 C40 C42 112.08(18) . . ?
C41 C40 H40 107.6 . . ?
C41 C40 C42 110.14(19) . . ?
C42 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 C44 102.14(13) . . ?
O2 C43 C45 107.41(14) . . ?
O2 C43 C46 108.94(13) . . ?
C45 C43 C44 113.60(15) . . ?
C45 C43 C46 110.12(16) . . ?
C46 C43 C44 114.05(15) . . ?
O3 C44 C43 103.04(12) . . ?
O3 C44 C47 108.79(15) . . ?
O3 C44 C48 108.44(16) . . ?
C47 C44 C43 113.20(16) . . ?
C48 C44 C43 113.14(16) . . ?
C48 C44 C47 109.85(17) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Mg1 B1 H1 75.5(10) . . ?
O2 B1 Mg1 42.74(7) . . ?
O2 B1 N3 112.68(13) . . ?
O2 B1 H1 105.0(10) . . ?
O3 B1 Mg1 147.28(12) . . ?
O3 B1 O2 104.84(13) . . ?
O3 B1 N3 107.72(14) . . ?
O3 B1 H1 119.6(10) . . ?
N3 B1 Mg1 93.05(9) . . ?
N3 B1 H1 107.1(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C49 C54 C53 120.0 . . ?
C49 C54 C55 120.6(5) . . ?
C53 C54 C55 119.4(5) . . ?
C54 C49 H49 120.0 . . ?
C54 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A C55A 119.9(2) . . ?
C49A C54A C55A 119.9(2) . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C54A C49A H49A 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55E C55A H55D 109.5 . . ?
H55E C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
C49B C54B C53B 120.0 . . ?
C49B C54B C55B 125.6(16) . . ?
C53B C54B C55B 114.2(16) . . ?
C54B C49B H49B 120.0 . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C50B C51B C52B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C55B H55G 109.5 . . ?
C54B C55B H55H 109.5 . . ?
C54B C55B H55I 109.5 . . ?
H55G C55B H55H 109.5 . . ?
H55G C55B H55I 109.5 . . ?
H55H C55B H55I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 N3 4.5(2) . . . . ?
Mg1 O2 C43 C44 147.45(15) . . . . ?
Mg1 O2 C43 C45 -92.8(2) . . . . ?
Mg1 O2 C43 C46 26.5(3) . . . . ?
Mg1 O2 B1 O3 -174.67(10) . . . . ?
Mg1 O2 B1 N3 68.46(14) . . . . ?
Mg1 N1 C2 C1 171.87(13) . . . . ?
Mg1 N1 C2 C3 -9.6(2) . . . . ?
Mg1 N1 C6 C7 81.60(18) . . . . ?
Mg1 N1 C6 C11 -93.07(17) . . . . ?
Mg1 N2 C4 C3 21.7(2) . . . . ?
Mg1 N2 C4 C5 -158.27(13) . . . . ?
Mg1 N2 C18 C19 -100.02(16) . . . . ?
Mg1 N2 C18 C23 76.17(18) . . . . ?
O2 C43 C44 O3 34.09(16) . . . . ?
O2 C43 C44 C47 151.41(15) . . . . ?
O2 C43 C44 C48 -82.79(17) . . . . ?
N1 C2 C3 C4 -14.9(3) . . . . ?
N1 C6 C7 C8 -173.52(17) . . . . ?
N1 C6 C7 C12 6.4(3) . . . . ?
N1 C6 C11 C10 173.45(17) . . . . ?
N1 C6 C11 C15 -6.4(3) . . . . ?
N2 C18 C19 C20 175.33(15) . . . . ?
N2 C18 C19 C24 -4.4(2) . . . . ?
N2 C18 C23 C22 -174.41(18) . . . . ?
N2 C18 C23 C27 7.0(3) . . . . ?
N3 C31 C32 C33 -179.96(17) . . . . ?
N3 C31 C32 C37 0.1(3) . . . . ?
N3 C31 C36 C35 -178.37(17) . . . . ?
N3 C31 C36 C40 2.0(3) . . . . ?
C1 C2 C3 C4 163.64(18) . . . . ?
C2 N1 C6 C7 -106.81(19) . . . . ?
C2 N1 C6 C11 78.5(2) . . . . ?
C2 C3 C4 N2 7.9(3) . . . . ?
C2 C3 C4 C5 -172.13(18) . . . . ?
C4 N2 C18 C19 87.15(19) . . . . ?
C4 N2 C18 C23 -96.7(2) . . . . ?
C6 N1 C2 C1 0.4(2) . . . . ?
C6 N1 C2 C3 178.92(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C12 C13 -161.13(18) . . . . ?
C6 C7 C12 C14 75.0(2) . . . . ?
C6 C11 C15 C16 118.9(2) . . . . ?
C6 C11 C15 C17 -118.8(2) . . . . ?
C7 C6 C11 C10 -1.0(3) . . . . ?
C7 C6 C11 C15 179.18(18) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C7 C12 C13 18.8(3) . . . . ?
C8 C7 C12 C14 -105.0(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C6 0.2(3) . . . . ?
C9 C10 C11 C15 -180.0(2) . . . . ?
C10 C11 C15 C16 -61.0(2) . . . . ?
C10 C11 C15 C17 61.4(3) . . . . ?
C11 C6 C7 C8 1.1(3) . . . . ?
C11 C6 C7 C12 -178.98(17) . . . . ?
C12 C7 C8 C9 179.7(2) . . . . ?
C18 N2 C4 C3 -165.25(16) . . . . ?
C18 N2 C4 C5 14.8(2) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C18 C19 C24 C25 148.4(4) . . . . ?
C18 C19 C24 C26 -82.4(3) . . . . ?
C18 C19 C24 C25A 135.1(8) . . . . ?
C18 C19 C24 C26A -109.4(5) . . . . ?
C18 C23 C27 C28 -117.0(2) . . . . ?
C18 C23 C27 C29 118.3(2) . . . . ?
C19 C18 C23 C22 1.7(3) . . . . ?
C19 C18 C23 C27 -176.91(17) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C19 C24 C25 -31.4(4) . . . . ?
C20 C19 C24 C26 97.8(3) . . . . ?
C20 C19 C24 C25A -44.6(8) . . . . ?
C20 C19 C24 C26A 70.8(5) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C21 C22 C23 C27 177.8(2) . . . . ?
C22 C23 C27 C28 64.4(3) . . . . ?
C22 C23 C27 C29 -60.3(3) . . . . ?
C23 C18 C19 C20 -0.8(3) . . . . ?
C23 C18 C19 C24 179.40(17) . . . . ?
C24 C19 C20 C21 178.81(19) . . . . ?
C30 N3 C31 C32 71.9(2) . . . . ?
C30 N3 C31 C36 -108.48(18) . . . . ?
C30 N3 B1 Mg1 -7.41(15) . . . . ?
C30 N3 B1 O2 -46.6(2) . . . . ?
C30 N3 B1 O3 -161.77(14) . . . . ?
C31 N3 C30 O1 177.84(15) . . . . ?
C31 N3 B1 Mg1 179.69(12) . . . . ?
C31 N3 B1 O2 140.48(15) . . . . ?
C31 N3 B1 O3 25.3(2) . . . . ?
C31 C32 C33 C34 -1.8(3) . . . . ?
C31 C32 C37 C38 126.6(2) . . . . ?
C31 C32 C37 C39 -109.4(2) . . . . ?
C31 C36 C40 C41 -109.0(2) . . . . ?
C31 C36 C40 C42 127.0(2) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C32 C31 C36 C40 -178.40(18) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C32 C37 C38 -53.3(3) . . . . ?
C33 C32 C37 C39 70.6(3) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C31 -1.6(3) . . . . ?
C34 C35 C36 C40 178.0(2) . . . . ?
C35 C36 C40 C41 71.4(2) . . . . ?
C35 C36 C40 C42 -52.6(3) . . . . ?
C36 C31 C32 C33 0.5(3) . . . . ?
C36 C31 C32 C37 -179.51(18) . . . . ?
C37 C32 C33 C34 178.2(2) . . . . ?
C43 O2 B1 Mg1 171.97(15) . . . . ?
C43 O2 B1 O3 -2.70(17) . . . . ?
C43 O2 B1 N3 -119.58(15) . . . . ?
C44 O3 B1 Mg1 19.2(3) . . . . ?
C44 O3 B1 O2 25.87(17) . . . . ?
C44 O3 B1 N3 146.09(14) . . . . ?
C45 C43 C44 O3 -81.25(17) . . . . ?
C45 C43 C44 C47 36.1(2) . . . . ?
C45 C43 C44 C48 161.87(16) . . . . ?
C46 C43 C44 O3 151.45(15) . . . . ?
C46 C43 C44 C47 -91.24(19) . . . . ?
C46 C43 C44 C48 34.6(2) . . . . ?
B1 O2 C43 C44 -18.91(16) . . . . ?
B1 O2 C43 C45 100.87(16) . . . . ?
B1 O2 C43 C46 -139.87(15) . . . . ?
B1 O3 C44 C43 -37.75(18) . . . . ?
B1 O3 C44 C47 -158.13(16) . . . . ?
B1 O3 C44 C48 82.42(17) . . . . ?
B1 N3 C30 O1 4.8(2) . . . . ?
B1 N3 C31 C32 -115.01(18) . . . . ?
B1 N3 C31 C36 64.6(2) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C53 C54 C49 C50 0.0 . . . . ?
C55 C54 C49 C50 179.5(7) . . . . ?
C55 C54 C53 C52 -179.5(7) . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C53A C54A C49A C50A 0.0 . . . . ?
C53A C52A C51A C50A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C51A C50A C49A C54A 0.0 . . . . ?
C49A C54A C53A C52A 0.0 . . . . ?
C55A C54A C53A C52A 174.4(12) . . . . ?
C55A C54A C49A C50A -174.4(12) . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
C49B C54B C53B C52B 0.0 . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C53B C54B C49B C50B 0.0 . . . . ?
C55B C54B C49B C50B 174.0(19) . . . . ?
C55B C54B C53B C52B -174.6(17) . . . . ?

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

data_s16msh31
_database_code_depnum_ccdc_archive 'CCDC 1504016'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H59 Mg N3 O'
_chemical_formula_sum            'C42 H59 Mg N3 O'
_chemical_formula_weight         646.23
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.59209(14)
_cell_length_b                   26.2784(3)
_cell_length_c                   12.80407(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.4753(11)
_cell_angle_gamma                90
_cell_volume                     3899.10(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11041
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      69.6680
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.076
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.807
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6071
_reflns_number_total             7278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+0.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.26993(3) 0.16463(2) 0.25388(3) 0.02205(10) Uani 1 1 d . . . . .
O1 O 0.17510(8) 0.20113(4) 0.35988(7) 0.0313(2) Uani 1 1 d . . . . .
N1 N 0.38167(9) 0.10893(4) 0.29579(8) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.38041(9) 0.20104(4) 0.16055(8) 0.0235(2) Uani 1 1 d . . . . .
N3 N 0.09111(9) 0.15887(4) 0.22683(9) 0.0254(2) Uani 1 1 d . . . . .
C1 C 0.57624(13) 0.07355(6) 0.32538(14) 0.0415(4) Uani 1 1 d . . . . .
H1A H 0.5672 0.0706 0.4010 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.6559 0.0833 0.3108 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.5586 0.0408 0.2922 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.49452(11) 0.11371(5) 0.28233(10) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.54530(11) 0.15424(5) 0.22917(11) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.6271 0.1555 0.2344 0.034 Uiso 1 1 calc R . . . .
C4 C 0.49359(11) 0.19333(5) 0.16929(11) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.57544(13) 0.22769(6) 0.11195(14) 0.0443(4) Uani 1 1 d . . . . .
H5A H 0.5573 0.2263 0.0368 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.6550 0.2163 0.1250 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.5670 0.2627 0.1369 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.33720(11) 0.06215(4) 0.33725(10) 0.0248(3) Uani 1 1 d . . . . .
C7 C 0.31378(12) 0.02143(5) 0.26859(10) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.26135(13) -0.02199(5) 0.30747(12) 0.0349(3) Uani 1 1 d . . . . .
H8 H 0.2449 -0.0497 0.2618 0.042 Uiso 1 1 calc R . . . .
C9 C 0.23281(14) -0.02558(5) 0.41117(12) 0.0385(3) Uani 1 1 d . . . . .
H9 H 0.1961 -0.0553 0.4362 0.046 Uiso 1 1 calc R . . . .
C10 C 0.25784(14) 0.01418(5) 0.47827(11) 0.0372(3) Uani 1 1 d . . . . .
H10 H 0.2388 0.0113 0.5498 0.045 Uiso 1 1 calc R . . . .
C11 C 0.31047(12) 0.05850(5) 0.44342(11) 0.0298(3) Uani 1 1 d . . . . .
C12 C 0.34290(14) 0.02332(5) 0.15343(11) 0.0359(3) Uani 1 1 d . . . . .
H12 H 0.3892 0.0548 0.1413 0.043 Uiso 1 1 calc R . . . .
C13 C 0.23426(17) 0.02592(7) 0.08408(13) 0.0525(4) Uani 1 1 d . . . . .
H13A H 0.2558 0.0269 0.0106 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.1906 0.0567 0.1008 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.1865 -0.0042 0.0963 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.41620(17) -0.02264(7) 0.12374(15) 0.0527(4) Uani 1 1 d . . . . .
H14A H 0.3738 -0.0540 0.1380 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.4886 -0.0223 0.1650 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.4332 -0.0210 0.0492 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.33926(14) 0.10028(5) 0.52230(11) 0.0352(3) Uani 1 1 d . . . . .
H15 H 0.3762 0.1290 0.4844 0.042 Uiso 1 1 calc R . . . .
C16 C 0.23105(16) 0.12056(6) 0.57307(13) 0.0462(4) Uani 1 1 d . . . . .
H16A H 0.1784 0.1344 0.5191 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.2524 0.1475 0.6229 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.1927 0.0928 0.6098 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.42574(18) 0.08065(7) 0.60565(14) 0.0562(5) Uani 1 1 d . . . . .
H17A H 0.4478 0.1085 0.6529 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.4945 0.0676 0.5717 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.3901 0.0533 0.6456 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.33922(11) 0.23551(5) 0.08071(10) 0.0261(3) Uani 1 1 d . . . . .
C19 C 0.32350(12) 0.28743(5) 0.10244(12) 0.0326(3) Uani 1 1 d . . . . .
C20 C 0.28859(14) 0.31912(6) 0.02020(13) 0.0421(4) Uani 1 1 d . . . . .
H20 H 0.2782 0.3544 0.0332 0.050 Uiso 1 1 calc R . . . .
C21 C 0.26881(14) 0.30071(6) -0.07895(13) 0.0435(4) Uani 1 1 d . . . . .
H21 H 0.2487 0.3234 -0.1343 0.052 Uiso 1 1 calc R . . . .
C22 C 0.27820(13) 0.24917(6) -0.09809(12) 0.0383(3) Uani 1 1 d . . . . .
H22 H 0.2614 0.2364 -0.1662 0.046 Uiso 1 1 calc R . . . .
C23 C 0.31192(12) 0.21559(5) -0.01883(11) 0.0305(3) Uani 1 1 d . . . . .
C24 C 0.34101(15) 0.30951(5) 0.21105(13) 0.0427(4) Uani 1 1 d . . . . .
H24 H 0.3695 0.2816 0.2580 0.051 Uiso 1 1 calc R . . . .
C25 C 0.43086(16) 0.35226(6) 0.21511(17) 0.0575(5) Uani 1 1 d . . . . .
H25A H 0.5041 0.3396 0.1888 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.4422 0.3638 0.2874 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.4037 0.3808 0.1717 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.22675(17) 0.32847(6) 0.25293(14) 0.0501(4) Uani 1 1 d . . . . .
H26A H 0.1937 0.3540 0.2051 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.2400 0.3437 0.3220 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.1731 0.2998 0.2585 0.075 Uiso 1 1 calc GR . . . .
C27 C 0.31893(15) 0.15884(6) -0.04130(11) 0.0413(4) Uani 1 1 d . . . . .
H27 H 0.3229 0.1410 0.0276 0.050 Uiso 1 1 calc R . . . .
C28 C 0.2123(2) 0.13909(7) -0.10018(18) 0.0666(6) Uani 1 1 d . . . . .
H28A H 0.1433 0.1472 -0.0608 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.2183 0.1021 -0.1085 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.2067 0.1552 -0.1692 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.4277(2) 0.14541(10) -0.0983(2) 0.0891(8) Uani 1 1 d . . . . .
H29A H 0.4256 0.1615 -0.1674 0.134 Uiso 1 1 calc GR . . . .
H29B H 0.4327 0.1084 -0.1063 0.134 Uiso 1 1 calc GR . . . .
H29C H 0.4952 0.1577 -0.0581 0.134 Uiso 1 1 calc GR . . . .
C30 C 0.08328(12) 0.18649(5) 0.31089(11) 0.0286(3) Uani 1 1 d . . . . .
H30 H 0.0097 0.1957 0.3357 0.034 Uiso 1 1 calc R . . . .
C31 C -0.01140(11) 0.14414(5) 0.16963(10) 0.0276(3) Uani 1 1 d . . . . .
C32 C -0.06118(12) 0.09615(5) 0.18767(12) 0.0330(3) Uani 1 1 d . . . . .
C33 C -0.16030(14) 0.08309(6) 0.12956(14) 0.0434(4) Uani 1 1 d . . . . .
H33 H -0.1955 0.0510 0.1407 0.052 Uiso 1 1 calc R . . . .
C34 C -0.20824(14) 0.11581(7) 0.05635(14) 0.0483(4) Uani 1 1 d . . . . .
H34 H -0.2764 0.1063 0.0185 0.058 Uiso 1 1 calc R . . . .
C35 C -0.15750(13) 0.16222(6) 0.03795(13) 0.0411(3) Uani 1 1 d . . . . .
H35 H -0.1908 0.1843 -0.0133 0.049 Uiso 1 1 calc R . . . .
C36 C -0.05836(11) 0.17732(5) 0.09307(11) 0.0308(3) Uani 1 1 d . . . . .
C37 C -0.01023(13) 0.06026(5) 0.26970(13) 0.0385(3) Uani 1 1 d . . . . .
H37 H 0.0755 0.0644 0.2699 0.046 Uiso 1 1 calc R . . . .
C38 C -0.05094(15) 0.07374(7) 0.37878(14) 0.0464(4) Uani 1 1 d . . . . .
H38A H -0.0264 0.1084 0.3966 0.070 Uiso 1 1 calc GR . . . .
H38B H -0.0173 0.0498 0.4298 0.070 Uiso 1 1 calc GR . . . .
H38C H -0.1353 0.0716 0.3800 0.070 Uiso 1 1 calc GR . . . .
C39 C -0.03748(17) 0.00411(6) 0.24732(19) 0.0596(5) Uani 1 1 d . . . . .
H39A H 0.0051 -0.0174 0.2976 0.089 Uiso 1 1 calc GR . . . .
H39B H -0.0144 -0.0044 0.1763 0.089 Uiso 1 1 calc GR . . . .
H39C H -0.1205 -0.0017 0.2537 0.089 Uiso 1 1 calc GR . . . .
C40 C -0.00581(12) 0.22916(6) 0.07237(11) 0.0340(3) Uani 1 1 d . . . . .
H40 H 0.0789 0.2269 0.0887 0.041 Uiso 1 1 calc R . . . .
C41 C -0.02120(15) 0.24717(7) -0.04095(13) 0.0476(4) Uani 1 1 d . . . . .
H41A H 0.0065 0.2207 -0.0882 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.0232 0.2785 -0.0509 0.071 Uiso 1 1 calc GR . . . .
H41C H -0.1031 0.2538 -0.0563 0.071 Uiso 1 1 calc GR . . . .
C42 C -0.05648(15) 0.26915(6) 0.14412(14) 0.0462(4) Uani 1 1 d . . . . .
H42A H -0.1398 0.2718 0.1302 0.069 Uiso 1 1 calc GR . . . .
H42B H -0.0200 0.3021 0.1312 0.069 Uiso 1 1 calc GR . . . .
H42C H -0.0423 0.2592 0.2171 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0118(10) . ?
Mg1 N1 2.0179(11) . ?
Mg1 N2 2.0156(11) . ?
Mg1 N3 2.0983(11) . ?
Mg1 C30 2.3719(14) . ?
O1 C30 1.2806(17) . ?
N1 C2 1.3299(17) . ?
N1 C6 1.4396(15) . ?
N2 C4 1.3294(17) . ?
N2 C18 1.4382(16) . ?
N3 C30 1.3031(17) . ?
N3 C31 1.4330(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5126(17) . ?
C2 C3 1.4018(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4066(18) . ?
C4 C5 1.5134(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4069(18) . ?
C6 C11 1.4053(19) . ?
C7 C8 1.3910(19) . ?
C7 C12 1.5219(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3934(19) . ?
C11 C15 1.5231(19) . ?
C12 H12 1.0000 . ?
C12 C13 1.524(2) . ?
C12 C14 1.530(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.524(2) . ?
C15 C17 1.535(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 1.4052(19) . ?
C18 C23 1.4063(19) . ?
C19 C20 1.394(2) . ?
C19 C24 1.516(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3930(19) . ?
C23 C27 1.521(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(2) . ?
C24 C26 1.525(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.522(3) . ?
C27 C29 1.515(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C32 1.4086(19) . ?
C31 C36 1.411(2) . ?
C32 C33 1.396(2) . ?
C32 C37 1.520(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(2) . ?
C36 C40 1.518(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.527(2) . ?
C37 C39 1.534(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.532(2) . ?
C40 C42 1.523(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 N1 121.64(5) . . ?
O1 Mg1 N2 122.69(4) . . ?
O1 Mg1 N3 65.86(4) . . ?
O1 Mg1 C30 32.68(4) . . ?
N1 Mg1 N3 128.04(4) . . ?
N1 Mg1 C30 132.71(5) . . ?
N2 Mg1 N1 95.09(4) . . ?
N2 Mg1 N3 125.20(5) . . ?
N2 Mg1 C30 131.76(5) . . ?
N3 Mg1 C30 33.18(5) . . ?
C30 O1 Mg1 89.31(8) . . ?
C2 N1 Mg1 121.59(8) . . ?
C2 N1 C6 119.42(10) . . ?
C6 N1 Mg1 118.94(8) . . ?
C4 N2 Mg1 121.23(8) . . ?
C4 N2 C18 117.69(11) . . ?
C18 N2 Mg1 121.07(8) . . ?
C30 N3 Mg1 85.01(8) . . ?
C30 N3 C31 119.88(11) . . ?
C31 N3 Mg1 155.02(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.73(12) . . ?
N1 C2 C3 124.15(11) . . ?
C3 C2 C1 116.12(12) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.88(12) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 124.26(12) . . ?
N2 C4 C5 119.87(12) . . ?
C3 C4 C5 115.87(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.96(11) . . ?
C11 C6 N1 120.33(11) . . ?
C11 C6 C7 120.57(12) . . ?
C6 C7 C12 122.44(12) . . ?
C8 C7 C6 118.65(12) . . ?
C8 C7 C12 118.91(12) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.21(13) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.74(13) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.38(13) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.83(12) . . ?
C10 C11 C6 118.44(12) . . ?
C10 C11 C15 118.72(12) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 111.44(13) . . ?
C7 C12 C14 110.69(13) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 110.27(14) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 111.48(13) . . ?
C11 C15 C17 110.29(12) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 110.55(14) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.86(12) . . ?
C19 C18 C23 120.90(12) . . ?
C23 C18 N2 118.21(11) . . ?
C18 C19 C24 122.58(12) . . ?
C20 C19 C18 117.83(14) . . ?
C20 C19 C24 119.57(13) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.76(14) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.85(13) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.92(14) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 121.62(12) . . ?
C22 C23 C18 118.48(13) . . ?
C22 C23 C27 119.90(13) . . ?
C19 C24 H24 107.7 . . ?
C19 C24 C25 112.75(15) . . ?
C19 C24 C26 110.52(13) . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C26 C24 C25 110.15(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C28 112.42(13) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 C23 111.63(16) . . ?
C29 C27 H27 107.2 . . ?
C29 C27 C28 110.93(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg1 C30 H30 178.1 . . ?
O1 C30 Mg1 58.01(7) . . ?
O1 C30 N3 119.81(12) . . ?
O1 C30 H30 120.1 . . ?
N3 C30 Mg1 61.80(7) . . ?
N3 C30 H30 120.1 . . ?
C32 C31 N3 119.72(12) . . ?
C32 C31 C36 120.99(13) . . ?
C36 C31 N3 119.24(12) . . ?
C31 C32 C37 121.03(13) . . ?
C33 C32 C31 117.90(14) . . ?
C33 C32 C37 121.06(13) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.41(15) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.16(15) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.12(15) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C40 121.76(12) . . ?
C35 C36 C31 118.39(14) . . ?
C35 C36 C40 119.82(13) . . ?
C32 C37 H37 107.7 . . ?
C32 C37 C38 111.37(12) . . ?
C32 C37 C39 113.15(15) . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 109.06(14) . . ?
C39 C37 H37 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.8 . . ?
C36 C40 C41 113.89(13) . . ?
C36 C40 C42 110.54(12) . . ?
C41 C40 H40 107.8 . . ?
C42 C40 H40 107.8 . . ?
C42 C40 C41 108.70(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 N3 -0.24(12) . . . . ?
Mg1 N1 C2 C1 173.42(10) . . . . ?
Mg1 N1 C2 C3 -6.92(18) . . . . ?
Mg1 N1 C6 C7 92.93(13) . . . . ?
Mg1 N1 C6 C11 -82.88(13) . . . . ?
Mg1 N2 C4 C3 11.15(19) . . . . ?
Mg1 N2 C4 C5 -169.25(11) . . . . ?
Mg1 N2 C18 C19 89.32(13) . . . . ?
Mg1 N2 C18 C23 -88.87(13) . . . . ?
Mg1 N3 C30 O1 0.24(12) . . . . ?
Mg1 N3 C31 C32 89.2(2) . . . . ?
Mg1 N3 C31 C36 -88.4(2) . . . . ?
N1 C2 C3 C4 -9.0(2) . . . . ?
N1 C6 C7 C8 -174.38(12) . . . . ?
N1 C6 C7 C12 5.18(19) . . . . ?
N1 C6 C11 C10 174.21(13) . . . . ?
N1 C6 C11 C15 -7.4(2) . . . . ?
N2 C18 C19 C20 177.01(13) . . . . ?
N2 C18 C19 C24 -4.1(2) . . . . ?
N2 C18 C23 C22 -176.44(12) . . . . ?
N2 C18 C23 C27 3.31(19) . . . . ?
N3 C31 C32 C33 -179.37(13) . . . . ?
N3 C31 C32 C37 2.10(19) . . . . ?
N3 C31 C36 C35 179.63(12) . . . . ?
N3 C31 C36 C40 -2.34(19) . . . . ?
C1 C2 C3 C4 170.69(15) . . . . ?
C2 N1 C6 C7 -84.55(15) . . . . ?
C2 N1 C6 C11 99.64(15) . . . . ?
C2 C3 C4 N2 6.5(2) . . . . ?
C2 C3 C4 C5 -173.08(15) . . . . ?
C4 N2 C18 C19 -91.93(15) . . . . ?
C4 N2 C18 C23 89.89(15) . . . . ?
C6 N1 C2 C1 -9.17(19) . . . . ?
C6 N1 C2 C3 170.49(12) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C12 C13 -110.67(16) . . . . ?
C6 C7 C12 C14 126.22(15) . . . . ?
C6 C11 C15 C16 120.32(15) . . . . ?
C6 C11 C15 C17 -116.47(16) . . . . ?
C7 C6 C11 C10 -1.5(2) . . . . ?
C7 C6 C11 C15 176.90(13) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C7 C12 C13 68.88(17) . . . . ?
C8 C7 C12 C14 -54.23(19) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C10 C11 C6 0.4(2) . . . . ?
C9 C10 C11 C15 -178.05(15) . . . . ?
C10 C11 C15 C16 -61.26(18) . . . . ?
C10 C11 C15 C17 61.95(19) . . . . ?
C11 C6 C7 C8 1.4(2) . . . . ?
C11 C6 C7 C12 -179.03(13) . . . . ?
C12 C7 C8 C9 -179.78(14) . . . . ?
C18 N2 C4 C3 -167.60(13) . . . . ?
C18 N2 C4 C5 11.99(19) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C18 C19 C24 C25 122.62(15) . . . . ?
C18 C19 C24 C26 -113.61(15) . . . . ?
C18 C23 C27 C28 132.99(16) . . . . ?
C18 C23 C27 C29 -101.61(19) . . . . ?
C19 C18 C23 C22 5.4(2) . . . . ?
C19 C18 C23 C27 -174.87(13) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
C20 C19 C24 C25 -58.47(19) . . . . ?
C20 C19 C24 C26 65.30(18) . . . . ?
C20 C21 C22 C23 -2.5(2) . . . . ?
C21 C22 C23 C18 -1.7(2) . . . . ?
C21 C22 C23 C27 178.59(15) . . . . ?
C22 C23 C27 C28 -47.3(2) . . . . ?
C22 C23 C27 C29 78.1(2) . . . . ?
C23 C18 C19 C20 -4.9(2) . . . . ?
C23 C18 C19 C24 174.07(13) . . . . ?
C24 C19 C20 C21 -178.35(15) . . . . ?
C30 N3 C31 C32 -96.00(15) . . . . ?
C30 N3 C31 C36 86.41(16) . . . . ?
C31 N3 C30 Mg1 -177.78(12) . . . . ?
C31 N3 C30 O1 -177.55(12) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C31 C32 C37 C38 82.23(16) . . . . ?
C31 C32 C37 C39 -154.48(14) . . . . ?
C31 C36 C40 C41 149.41(13) . . . . ?
C31 C36 C40 C42 -87.87(16) . . . . ?
C32 C31 C36 C35 2.1(2) . . . . ?
C32 C31 C36 C40 -179.90(12) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C33 C32 C37 C38 -96.26(17) . . . . ?
C33 C32 C37 C39 27.0(2) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 C31 -0.8(2) . . . . ?
C34 C35 C36 C40 -178.85(15) . . . . ?
C35 C36 C40 C41 -32.58(19) . . . . ?
C35 C36 C40 C42 90.13(17) . . . . ?
C36 C31 C32 C33 -1.8(2) . . . . ?
C36 C31 C32 C37 179.65(13) . . . . ?
C37 C32 C33 C34 178.81(15) . . . . ?

####################################################################### 
# 
# 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_s16msh29_sq
_database_code_depnum_ccdc_archive 'CCDC 1504018'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H53 B Mg N2 O3'
_chemical_formula_sum            'C38.50 H57 B Mg N2 O3'
_chemical_formula_weight         630.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.48093(17)
_cell_length_b                   14.64625(15)
_cell_length_c                   18.8268(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.1686(12)
_cell_angle_gamma                90
_cell_volume                     3707.42(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8953
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.4100
_cell_measurement_theta_min      3.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22162
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.788
_diffrn_reflns_theta_min         3.828
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5606
_reflns_number_total             6916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+1.5981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          
;
The asymmetric unit in this structure incorporates 
half of a dimer molecule and a half of a molecule of 
toluene. Both moieties lie proximate to crystallographic 
inversion centres. 
All atoms in the Bpin ligand, with the exception of the 
B1, were seen to be disordered over 2 proximate locations 
in a 55:45 ratio. Distance and ADP restraints were employed 
in this region to assist convergence.
It was very evident that the solvent equates to half of 
one molecule of toluene per asymmetric unit, and allowance 
for this has been made in the formula as presented herein. 
However, proximity to an inversion centre plus disorder did 
not facilitate a ready treatment with a model and, hence, 
the PLATON SQUEEZE algorithm was employed in this instance.
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.07113(4) 0.07891(3) 0.01514(3) 0.02012(13) Uani 1 1 d . . . . .
O1 O 0.07169(8) -0.05975(7) 0.01308(6) 0.0217(2) Uani 1 1 d . . . . .
N1 N 0.16678(10) 0.14946(10) -0.04726(8) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.12011(10) 0.14737(9) 0.10775(7) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.33272(15) 0.21709(16) -0.06076(12) 0.0453(5) Uani 1 1 d . . . . .
H1A H 0.3570 0.1686 -0.0891 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.3865 0.2413 -0.0302 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.3055 0.2646 -0.0914 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.25241(13) 0.18052(12) -0.01583(10) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.27477(12) 0.18630(12) 0.05762(10) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.3414 0.1974 0.0712 0.038 Uiso 1 1 calc R . . . .
C4 C 0.21342(12) 0.17815(11) 0.11410(9) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.25913(15) 0.21117(14) 0.18548(11) 0.0404(5) Uani 1 1 d . . . . .
H5A H 0.2133 0.2511 0.2068 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.3196 0.2436 0.1787 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.2734 0.1597 0.2161 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.06358(12) 0.15758(12) 0.16949(9) 0.0283(4) Uani 1 1 d . . . . .
C7 C -0.00203(14) 0.23191(13) 0.17214(11) 0.0354(4) Uani 1 1 d . . . . .
C8 C -0.05422(16) 0.24295(15) 0.23309(12) 0.0469(5) Uani 1 1 d . . . . .
H8 H -0.0979 0.2918 0.2357 0.056 Uiso 1 1 calc R . . . .
C9 C -0.04214(17) 0.18298(17) 0.28915(12) 0.0502(6) Uani 1 1 d . . . . .
H9 H -0.0764 0.1923 0.3297 0.060 Uiso 1 1 calc R . . . .
C10 C 0.02029(16) 0.10944(15) 0.28557(10) 0.0421(5) Uani 1 1 d . . . . .
H10 H 0.0267 0.0685 0.3234 0.050 Uiso 1 1 calc R . . . .
C11 C 0.07438(13) 0.09488(13) 0.22611(9) 0.0313(4) Uani 1 1 d . . . . .
C12 C 0.14042(14) 0.01152(13) 0.22408(10) 0.0332(4) Uani 1 1 d . . . . .
H12 H 0.1833 0.0190 0.1846 0.040 Uiso 1 1 calc R . . . .
C13 C 0.07692(17) -0.07364(15) 0.20960(12) 0.0452(5) Uani 1 1 d . . . . .
H13A H 0.0335 -0.0818 0.2473 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.1193 -0.1260 0.2072 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.0380 -0.0667 0.1652 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.20745(18) -0.00083(18) 0.29288(12) 0.0527(6) Uani 1 1 d . . . . .
H14A H 0.2449 0.0540 0.3027 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.2522 -0.0509 0.2873 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.1671 -0.0134 0.3317 0.079 Uiso 1 1 calc GR . . . .
C15 C -0.01441(16) 0.30012(14) 0.11146(12) 0.0443(5) Uani 1 1 d . . . . .
H15 H -0.0034 0.2672 0.0674 0.053 Uiso 1 1 calc R . . . .
C16 C 0.0640(2) 0.37547(18) 0.11999(19) 0.0746(9) Uani 1 1 d . . . . .
H16A H 0.0591 0.4056 0.1649 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.0531 0.4189 0.0820 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.1290 0.3492 0.1184 0.112 Uiso 1 1 calc GR . . . .
C17 C -0.11811(19) 0.34239(18) 0.10233(15) 0.0599(7) Uani 1 1 d . . . . .
H17A H -0.1672 0.2949 0.1008 0.090 Uiso 1 1 calc GR . . . .
H17B H -0.1246 0.3766 0.0587 0.090 Uiso 1 1 calc GR . . . .
H17C H -0.1277 0.3823 0.1417 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.15352(14) 0.16503(13) -0.12298(10) 0.0328(4) Uani 1 1 d . . . . .
C19 C 0.09996(18) 0.24255(14) -0.14811(12) 0.0480(5) Uani 1 1 d . . . . .
C20 C 0.0934(2) 0.26062(17) -0.22101(13) 0.0588(6) Uani 1 1 d . . . . .
H20 H 0.0593 0.3122 -0.2381 0.071 Uiso 1 1 calc R . . . .
C21 C 0.1363(2) 0.2041(2) -0.26788(13) 0.0604(7) Uani 1 1 d . . . . .
H21 H 0.1316 0.2177 -0.3163 0.073 Uiso 1 1 calc R . . . .
C22 C 0.18630(17) 0.12704(18) -0.24337(12) 0.0511(6) Uani 1 1 d . . . . .
H22 H 0.2140 0.0883 -0.2757 0.061 Uiso 1 1 calc R . . . .
C23 C 0.19619(14) 0.10593(15) -0.17089(10) 0.0375(4) Uani 1 1 d . . . . .
C24 C 0.25222(14) 0.02092(15) -0.14617(11) 0.0399(4) Uani 1 1 d . . . . .
H24 H 0.2700 0.0274 -0.0950 0.048 Uiso 1 1 calc R . . . .
C25 C 0.18530(19) -0.06220(18) -0.15645(15) 0.0600(6) Uani 1 1 d . . . . .
H25A H 0.1261 -0.0531 -0.1319 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.2199 -0.1152 -0.1377 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.1676 -0.0708 -0.2063 0.090 Uiso 1 1 calc GR . . . .
C26 C 0.34926(19) 0.0056(2) -0.18328(16) 0.0649(7) Uani 1 1 d . . . . .
H26A H 0.3335 -0.0090 -0.2325 0.097 Uiso 1 1 calc GR . . . .
H26B H 0.3859 -0.0439 -0.1605 0.097 Uiso 1 1 calc GR . . . .
H26C H 0.3888 0.0602 -0.1799 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.0514(3) 0.30752(18) -0.09801(15) 0.0786(10) Uani 1 1 d . . . . .
H27 H 0.0376 0.2725 -0.0555 0.094 Uiso 1 1 calc R . . . .
C28 C -0.0464(3) 0.3481(3) -0.1277(3) 0.1093(14) Uani 1 1 d . . . . .
H28A H -0.0342 0.3913 -0.1643 0.164 Uiso 1 1 calc GR . . . .
H28B H -0.0783 0.3783 -0.0902 0.164 Uiso 1 1 calc GR . . . .
H28C H -0.0888 0.3003 -0.1473 0.164 Uiso 1 1 calc GR . . . .
C29B C 0.1203(3) 0.3832(3) -0.0743(3) 0.130(2) Uani 1 1 d . . . . .
H29A H 0.1772 0.3584 -0.0474 0.195 Uiso 1 1 calc GR . . . .
H29B H 0.0864 0.4250 -0.0451 0.195 Uiso 1 1 calc GR . . . .
H29C H 0.1415 0.4148 -0.1152 0.195 Uiso 1 1 calc GR . . . .
B1 B 0.16098(13) -0.09684(11) 0.03072(10) 0.0240(4) Uani 1 1 d D . . . .
O2 O 0.1933(7) -0.1837(3) 0.0193(8) 0.034(2) Uani 0.55 1 d D U P A 1
O3 O 0.2349(6) -0.0462(8) 0.0660(5) 0.0380(18) Uani 0.55 1 d D U P A 1
C30 C 0.3254(9) -0.0989(7) 0.0775(6) 0.0308(18) Uani 0.55 1 d D U P A 1
C31 C 0.4066(4) -0.0527(4) 0.0378(3) 0.0578(13) Uani 0.55 1 d . U P A 1
H31A H 0.3857 -0.0488 -0.0119 0.087 Uiso 0.55 1 calc GR . P A 1
H31B H 0.4667 -0.0879 0.0439 0.087 Uiso 0.55 1 calc GR . P A 1
H31C H 0.4185 0.0076 0.0566 0.087 Uiso 0.55 1 calc GR . P A 1
C32 C 0.3556(4) -0.0983(4) 0.1547(2) 0.0492(11) Uani 0.55 1 d . U P A 1
H32A H 0.3677 -0.0366 0.1702 0.074 Uiso 0.55 1 calc GR . P A 1
H32B H 0.4152 -0.1336 0.1635 0.074 Uiso 0.55 1 calc GR . P A 1
H32C H 0.3035 -0.1242 0.1804 0.074 Uiso 0.55 1 calc GR . P A 1
C33 C 0.2973(6) -0.1945(7) 0.0431(4) 0.0385(18) Uani 0.55 1 d D U P A 1
C34 C 0.3473(5) -0.2185(5) -0.0246(4) 0.092(2) Uani 0.55 1 d . U P A 1
H34A H 0.3183 -0.2733 -0.0449 0.138 Uiso 0.55 1 calc GR . P A 1
H34B H 0.4171 -0.2278 -0.0133 0.138 Uiso 0.55 1 calc GR . P A 1
H34C H 0.3378 -0.1694 -0.0582 0.138 Uiso 0.55 1 calc GR . P A 1
C35 C 0.3117(6) -0.2746(5) 0.0894(5) 0.1042(19) Uani 0.55 1 d . U P A 1
H35A H 0.2750 -0.2669 0.1308 0.156 Uiso 0.55 1 calc GR . P A 1
H35B H 0.3811 -0.2813 0.1037 0.156 Uiso 0.55 1 calc GR . P A 1
H35C H 0.2885 -0.3282 0.0639 0.156 Uiso 0.55 1 calc GR . P A 1
O2A O 0.1818(9) -0.1883(3) 0.0325(10) 0.041(3) Uani 0.45 1 d D U P A 2
O3A O 0.2424(8) -0.0421(9) 0.0462(6) 0.042(3) Uani 0.45 1 d D U P A 2
C30A C 0.3291(13) -0.0998(9) 0.0587(8) 0.044(3) Uani 0.45 1 d D U P A 2
C31A C 0.3874(6) -0.0828(7) -0.0055(6) 0.100(3) Uani 0.45 1 d . U P A 2
H31D H 0.3483 -0.1007 -0.0479 0.150 Uiso 0.45 1 calc GR . P A 2
H31E H 0.4478 -0.1179 -0.0013 0.150 Uiso 0.45 1 calc GR . P A 2
H31F H 0.4034 -0.0191 -0.0082 0.150 Uiso 0.45 1 calc GR . P A 2
C32A C 0.3895(6) -0.0645(6) 0.1220(5) 0.095(2) Uani 0.45 1 d . U P A 2
H32D H 0.4046 -0.0012 0.1149 0.143 Uiso 0.45 1 calc GR . P A 2
H32E H 0.4503 -0.0986 0.1285 0.143 Uiso 0.45 1 calc GR . P A 2
H32F H 0.3528 -0.0708 0.1635 0.143 Uiso 0.45 1 calc GR . P A 2
C33A C 0.2825(8) -0.1981(9) 0.0642(5) 0.035(2) Uani 0.45 1 d D U P A 2
C34A C 0.3437(5) -0.2640(5) 0.0221(5) 0.0731(18) Uani 0.45 1 d . U P A 2
H34D H 0.4118 -0.2627 0.0410 0.110 Uiso 0.45 1 calc GR . P A 2
H34E H 0.3399 -0.2461 -0.0270 0.110 Uiso 0.45 1 calc GR . P A 2
H34F H 0.3179 -0.3248 0.0261 0.110 Uiso 0.45 1 calc GR . P A 2
C35A C 0.2738(5) -0.2345(6) 0.1360(4) 0.087(2) Uani 0.45 1 d . U P A 2
H35D H 0.2393 -0.1913 0.1635 0.130 Uiso 0.45 1 calc GR . P A 2
H35E H 0.3390 -0.2452 0.1584 0.130 Uiso 0.45 1 calc GR . P A 2
H35F H 0.2374 -0.2909 0.1329 0.130 Uiso 0.45 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg1 3.0309(10) 3 ?
Mg1 O1 1.9798(11) 3 ?
Mg1 O1 2.0312(12) . ?
Mg1 N1 2.0811(14) . ?
Mg1 N2 2.0770(14) . ?
Mg1 B1 2.8508(18) . ?
O1 Mg1 1.9797(11) 3 ?
O1 B1 1.340(2) . ?
N1 C2 1.338(2) . ?
N1 C18 1.442(2) . ?
N2 C4 1.333(2) . ?
N2 C6 1.443(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.519(2) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(3) . ?
C4 C5 1.516(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.398(3) . ?
C7 C15 1.518(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(3) . ?
C11 C12 1.513(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.526(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.528(3) . ?
C15 C17 1.527(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.409(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.394(3) . ?
C19 C27 1.521(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(3) . ?
C23 C24 1.512(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.519(3) . ?
C24 C26 1.544(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.516(5) . ?
C27 C29B 1.493(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
B1 O2 1.367(3) . ?
B1 O3 1.374(3) . ?
B1 O2A 1.369(4) . ?
B1 O3A 1.373(4) . ?
O2 C33 1.448(3) . ?
O3 C30 1.447(3) . ?
C30 C31 1.527(13) . ?
C30 C32 1.481(12) . ?
C30 C33 1.577(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.526(10) . ?
C33 C35 1.466(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O2A C33A 1.450(4) . ?
O3A C30A 1.447(4) . ?
C30A C31A 1.511(19) . ?
C30A C32A 1.487(17) . ?
C30A C33A 1.576(6) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A C34A 1.528(12) . ?
C33A C35A 1.466(11) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 Mg1 41.56(3) 3 3 ?
O1 Mg1 Mg1 40.28(3) . 3 ?
O1 Mg1 O1 81.84(5) 3 . ?
O1 Mg1 N1 118.84(6) . . ?
O1 Mg1 N1 123.32(6) 3 . ?
O1 Mg1 N2 119.82(5) . . ?
O1 Mg1 N2 122.50(5) 3 . ?
O1 Mg1 B1 25.45(5) . . ?
O1 Mg1 B1 107.30(5) 3 . ?
N1 Mg1 Mg1 133.00(5) . 3 ?
N1 Mg1 B1 103.32(6) . . ?
N2 Mg1 Mg1 133.18(5) . 3 ?
N2 Mg1 N1 93.55(6) . . ?
N2 Mg1 B1 104.05(5) . . ?
B1 Mg1 Mg1 65.74(4) . 3 ?
Mg1 O1 Mg1 98.16(5) 3 . ?
B1 O1 Mg1 113.90(9) . . ?
B1 O1 Mg1 147.94(10) . 3 ?
C2 N1 Mg1 117.98(12) . . ?
C2 N1 C18 115.12(14) . . ?
C18 N1 Mg1 126.82(11) . . ?
C4 N2 Mg1 118.61(11) . . ?
C4 N2 C6 116.27(14) . . ?
C6 N2 Mg1 124.88(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.03(17) . . ?
N1 C2 C3 125.16(15) . . ?
C3 C2 C1 114.76(16) . . ?
C2 C3 H3 114.7 . . ?
C2 C3 C4 130.59(16) . . ?
C4 C3 H3 114.7 . . ?
N2 C4 C3 124.52(16) . . ?
N2 C4 C5 120.48(16) . . ?
C3 C4 C5 114.96(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.63(16) . . ?
C7 C6 C11 120.63(16) . . ?
C11 C6 N2 120.74(15) . . ?
C6 C7 C15 121.21(17) . . ?
C8 C7 C6 118.29(19) . . ?
C8 C7 C15 120.48(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.22(19) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C12 122.44(16) . . ?
C10 C11 C6 118.47(18) . . ?
C10 C11 C12 119.07(18) . . ?
C11 C12 H12 108.0 . . ?
C11 C12 C13 109.91(16) . . ?
C11 C12 C14 112.65(17) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 110.04(17) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.3 . . ?
C7 C15 C16 111.03(19) . . ?
C7 C15 C17 113.7(2) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 109.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 118.89(18) . . ?
C23 C18 N1 120.72(17) . . ?
C23 C18 C19 120.35(18) . . ?
C18 C19 C27 121.95(19) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C27 119.5(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 121.95(17) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C24 119.6(2) . . ?
C23 C24 H24 107.7 . . ?
C23 C24 C25 109.99(18) . . ?
C23 C24 C26 113.65(19) . . ?
C25 C24 H24 107.7 . . ?
C25 C24 C26 109.9(2) . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 107.2 . . ?
C28 C27 C19 114.8(3) . . ?
C28 C27 H27 107.2 . . ?
C29B C27 C19 111.3(3) . . ?
C29B C27 H27 107.2 . . ?
C29B C27 C28 108.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29B H29A 109.5 . . ?
C27 C29B H29B 109.5 . . ?
C27 C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
O1 B1 Mg1 40.65(7) . . ?
O1 B1 O2 129.0(4) . . ?
O1 B1 O3 120.5(6) . . ?
O1 B1 O2A 125.6(5) . . ?
O1 B1 O3A 120.4(7) . . ?
O2 B1 Mg1 164.2(5) . . ?
O2 B1 O3 110.5(7) . . ?
O3 B1 Mg1 81.4(6) . . ?
O2A B1 Mg1 166.2(5) . . ?
O2A B1 O3A 114.0(9) . . ?
O3A B1 Mg1 79.8(7) . . ?
B1 O2 C33 111.4(6) . . ?
B1 O3 C30 111.0(9) . . ?
O3 C30 C31 108.6(8) . . ?
O3 C30 C32 108.2(8) . . ?
O3 C30 C33 103.7(9) . . ?
C31 C30 C33 110.6(8) . . ?
C32 C30 C31 108.7(8) . . ?
C32 C30 C33 116.6(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 C30 103.2(8) . . ?
O2 C33 C34 104.0(8) . . ?
O2 C33 C35 110.8(8) . . ?
C34 C33 C30 116.0(7) . . ?
C35 C33 C30 116.7(8) . . ?
C35 C33 C34 105.3(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
B1 O2A C33A 106.9(8) . . ?
B1 O3A C30A 108.5(12) . . ?
O3A C30A C31A 103.6(11) . . ?
O3A C30A C32A 108.4(9) . . ?
O3A C30A C33A 102.9(12) . . ?
C31A C30A C33A 115.8(10) . . ?
C32A C30A C31A 107.3(12) . . ?
C32A C30A C33A 117.6(12) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O2A C33A C30A 104.4(11) . . ?
O2A C33A C34A 112.0(9) . . ?
O2A C33A C35A 106.2(10) . . ?
C34A C33A C30A 108.1(9) . . ?
C35A C33A C30A 116.8(10) . . ?
C35A C33A C34A 109.2(9) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 B1 Mg1 -178.8(2) 3 . . . ?
Mg1 O1 B1 O2 18.0(9) 3 . . . ?
Mg1 O1 B1 O2 -163.2(8) . . . . ?
Mg1 O1 B1 O3 17.6(5) . . . . ?
Mg1 O1 B1 O3 -161.2(5) 3 . . . ?
Mg1 O1 B1 O2A 2.2(11) 3 . . . ?
Mg1 O1 B1 O2A -179.0(10) . . . . ?
Mg1 O1 B1 O3A -1.7(6) . . . . ?
Mg1 O1 B1 O3A 179.5(6) 3 . . . ?
Mg1 N1 C2 C1 169.01(14) . . . . ?
Mg1 N1 C2 C3 -13.8(2) . . . . ?
Mg1 N1 C18 C19 88.1(2) . . . . ?
Mg1 N1 C18 C23 -94.18(19) . . . . ?
Mg1 N2 C4 C3 15.0(2) . . . . ?
Mg1 N2 C4 C5 -167.62(13) . . . . ?
Mg1 N2 C6 C7 -87.39(17) . . . . ?
Mg1 N2 C6 C11 93.07(17) . . . . ?
Mg1 B1 O2 C33 133.0(12) . . . . ?
Mg1 B1 O3 C30 -166.6(8) . . . . ?
Mg1 B1 O2A C33A -174(2) . . . . ?
Mg1 B1 O3A C30A -177.5(10) . . . . ?
O1 B1 O2 C33 176.7(5) . . . . ?
O1 B1 O3 C30 -178.1(6) . . . . ?
O1 B1 O2A C33A -171.7(6) . . . . ?
O1 B1 O3A C30A -176.3(8) . . . . ?
N1 C2 C3 C4 -12.5(3) . . . . ?
N1 C18 C19 C20 175.54(19) . . . . ?
N1 C18 C19 C27 -3.1(3) . . . . ?
N1 C18 C23 C22 -176.15(17) . . . . ?
N1 C18 C23 C24 3.7(3) . . . . ?
N2 C6 C7 C8 -178.04(16) . . . . ?
N2 C6 C7 C15 0.4(3) . . . . ?
N2 C6 C11 C10 178.03(16) . . . . ?
N2 C6 C11 C12 -3.4(2) . . . . ?
C1 C2 C3 C4 164.83(19) . . . . ?
C2 N1 C18 C19 -95.4(2) . . . . ?
C2 N1 C18 C23 82.4(2) . . . . ?
C2 C3 C4 N2 11.8(3) . . . . ?
C2 C3 C4 C5 -165.70(19) . . . . ?
C4 N2 C6 C7 98.39(19) . . . . ?
C4 N2 C6 C11 -81.2(2) . . . . ?
C6 N2 C4 C3 -170.41(16) . . . . ?
C6 N2 C4 C5 7.0(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C6 C7 C15 C16 -86.0(2) . . . . ?
C6 C7 C15 C17 149.52(19) . . . . ?
C6 C11 C12 C13 -103.8(2) . . . . ?
C6 C11 C12 C14 133.07(19) . . . . ?
C7 C6 C11 C10 -1.5(3) . . . . ?
C7 C6 C11 C12 177.07(16) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C7 C15 C16 92.4(2) . . . . ?
C8 C7 C15 C17 -32.0(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 C6 0.0(3) . . . . ?
C9 C10 C11 C12 -178.61(19) . . . . ?
C10 C11 C12 C13 74.7(2) . . . . ?
C10 C11 C12 C14 -48.4(2) . . . . ?
C11 C6 C7 C8 1.5(3) . . . . ?
C11 C6 C7 C15 179.97(17) . . . . ?
C15 C7 C8 C9 -178.5(2) . . . . ?
C18 N1 C2 C1 -7.9(2) . . . . ?
C18 N1 C2 C3 169.32(17) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C18 C19 C27 C28 -144.7(3) . . . . ?
C18 C19 C27 C29B 91.0(3) . . . . ?
C18 C23 C24 C25 99.2(2) . . . . ?
C18 C23 C24 C26 -137.0(2) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
C19 C18 C23 C24 -178.60(18) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C19 C27 C28 36.6(4) . . . . ?
C20 C19 C27 C29B -87.7(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C21 C22 C23 C24 -179.7(2) . . . . ?
C22 C23 C24 C25 -80.9(2) . . . . ?
C22 C23 C24 C26 42.8(3) . . . . ?
C23 C18 C19 C20 -2.2(3) . . . . ?
C23 C18 C19 C27 179.1(2) . . . . ?
C27 C19 C20 C21 179.8(3) . . . . ?
B1 O2 C33 C30 3.7(12) . . . . ?
B1 O2 C33 C34 -117.9(10) . . . . ?
B1 O2 C33 C35 129.4(10) . . . . ?
B1 O3 C30 C31 117.5(8) . . . . ?
B1 O3 C30 C32 -124.7(7) . . . . ?
B1 O3 C30 C33 -0.2(10) . . . . ?
B1 O2A C33A C30A -17.1(15) . . . . ?
B1 O2A C33A C34A -133.9(11) . . . . ?
B1 O2A C33A C35A 106.9(13) . . . . ?
B1 O3A C30A C31A 109.4(10) . . . . ?
B1 O3A C30A C32A -136.8(10) . . . . ?
B1 O3A C30A C33A -11.6(13) . . . . ?
O2 B1 O3 C30 2.6(11) . . . . ?
O2 B1 O2A C33A 78(4) . . . . ?
O2 B1 O3A C30A -11.4(13) . . . . ?
O3 B1 O2 C33 -4.0(12) . . . . ?
O3 B1 O2A C33A -7.2(15) . . . . ?
O3 B1 O3A C30A 88(4) . . . . ?
O3 C30 C33 O2 -2.0(11) . . . . ?
O3 C30 C33 C34 111.0(9) . . . . ?
O3 C30 C33 C35 -123.8(9) . . . . ?
C31 C30 C33 O2 -118.3(10) . . . . ?
C31 C30 C33 C34 -5.2(12) . . . . ?
C31 C30 C33 C35 119.9(9) . . . . ?
C32 C30 C33 O2 116.8(11) . . . . ?
C32 C30 C33 C34 -130.2(9) . . . . ?
C32 C30 C33 C35 -5.0(13) . . . . ?
O2A B1 O2 C33 -104(4) . . . . ?
O2A B1 O3 C30 16.4(13) . . . . ?
O2A B1 O3A C30A 1.3(14) . . . . ?
O3A B1 O2 C33 13.5(13) . . . . ?
O3A B1 O3 C30 -84(4) . . . . ?
O3A B1 O2A C33A 10.8(15) . . . . ?
O3A C30A C33A O2A 17.4(14) . . . . ?
O3A C30A C33A C34A 136.8(10) . . . . ?
O3A C30A C33A C35A -99.5(12) . . . . ?
C31A C30A C33A O2A -94.8(14) . . . . ?
C31A C30A C33A C34A 24.6(14) . . . . ?
C31A C30A C33A C35A 148.2(10) . . . . ?
C32A C30A C33A O2A 136.5(13) . . . . ?
C32A C30A C33A C34A -104.1(12) . . . . ?
C32A C30A C33A C35A 19.5(16) . . . . ?



####################################################################### 
# 
# 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_h14msh11
_database_code_depnum_ccdc_archive 'CCDC 1504019'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H37 B2 N O5'
_chemical_formula_sum            'C22 H37 B2 N O5'
_chemical_formula_weight         417.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   11.5490(2)
_cell_length_b                   33.1610(6)
_cell_length_c                   13.3198(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.6330(10)
_cell_angle_gamma                90
_cell_volume                     4912.46(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    88139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59286
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.399
_diffrn_reflns_theta_min         3.673
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             10990
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0085(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+1.5995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          
;
2 molecules per asymmetric unit. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C38(H38), C40(H40)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.37612(9) 0.00463(3) 0.14191(8) 0.0299(2) Uani 1 1 d . . . . .
O2 O 1.48153(9) 0.05382(3) 0.25134(8) 0.0284(2) Uani 1 1 d . . . . .
O3 O 1.63015(9) -0.06692(3) 0.18052(9) 0.0342(3) Uani 1 1 d . . . . .
O4 O 1.77547(10) -0.11714(3) 0.25093(10) 0.0406(3) Uani 1 1 d . . . . .
O5 O 1.82160(9) -0.07052(3) 0.14050(8) 0.0317(2) Uani 1 1 d . . . . .
O6 O 1.52224(9) 0.16568(3) 0.30987(9) 0.0347(3) Uani 1 1 d . . . . .
O7 O 1.62570(10) 0.21644(4) 0.41430(10) 0.0441(3) Uani 1 1 d . . . . .
O8 O 1.38014(10) 0.28718(3) 0.36736(10) 0.0403(3) Uani 1 1 d . . . . .
O9 O 1.18083(10) 0.29343(3) 0.38991(10) 0.0399(3) Uani 1 1 d . . . . .
O10 O 1.23840(10) 0.33480(3) 0.27425(10) 0.0420(3) Uani 1 1 d . . . . .
N1 N 1.59680(11) 0.00395(4) 0.18268(10) 0.0274(3) Uani 1 1 d . . . . .
N2 N 1.40513(11) 0.21591(4) 0.37516(10) 0.0316(3) Uani 1 1 d . . . . .
C1 C 1.29049(13) 0.02472(5) 0.18910(12) 0.0307(3) Uani 1 1 d . . . . .
C2 C 1.35483(13) 0.06561(4) 0.22509(12) 0.0302(3) Uani 1 1 d . . . . .
C3 C 1.27927(16) -0.00174(5) 0.27906(14) 0.0394(4) Uani 1 1 d . . . . .
H3A H 1.2560 -0.0291 0.2534 0.059 Uiso 1 1 calc GR . . . .
H3B H 1.2179 0.0095 0.3096 0.059 Uiso 1 1 calc GR . . . .
H3C H 1.3567 -0.0027 0.3322 0.059 Uiso 1 1 calc GR . . . .
C4 C 1.17022(14) 0.02825(5) 0.10782(14) 0.0396(4) Uani 1 1 d . . . . .
H4A H 1.1819 0.0410 0.0449 0.059 Uiso 1 1 calc GR . . . .
H4B H 1.1155 0.0447 0.1356 0.059 Uiso 1 1 calc GR . . . .
H4C H 1.1357 0.0013 0.0905 0.059 Uiso 1 1 calc GR . . . .
C5 C 1.32942(16) 0.08389(5) 0.32119(14) 0.0414(4) Uani 1 1 d . . . . .
H5A H 1.3536 0.0649 0.3795 0.062 Uiso 1 1 calc GR . . . .
H5B H 1.2433 0.0896 0.3071 0.062 Uiso 1 1 calc GR . . . .
H5C H 1.3750 0.1090 0.3392 0.062 Uiso 1 1 calc GR . . . .
C6 C 1.33531(15) 0.09669(5) 0.13824(14) 0.0386(4) Uani 1 1 d . . . . .
H6A H 1.3904 0.1194 0.1612 0.058 Uiso 1 1 calc GR . . . .
H6B H 1.2521 0.1064 0.1212 0.058 Uiso 1 1 calc GR . . . .
H6C H 1.3508 0.0843 0.0763 0.058 Uiso 1 1 calc GR . . . .
C7 C 1.59794(14) -0.03094(4) 0.11871(12) 0.0310(3) Uani 1 1 d . . . . .
H7A H 1.6562 -0.0266 0.0772 0.037 Uiso 1 1 calc R . . . .
H7B H 1.5173 -0.0345 0.0696 0.037 Uiso 1 1 calc R . . . .
C8 C 1.88372(15) -0.13175(5) 0.22551(14) 0.0380(4) Uani 1 1 d . . . . .
C9 C 1.93235(13) -0.09269(5) 0.18682(13) 0.0336(4) Uani 1 1 d . . . . .
C10 C 1.84338(17) -0.16307(6) 0.14008(17) 0.0525(5) Uani 1 1 d . . . . .
H10A H 1.7993 -0.1846 0.1643 0.079 Uiso 1 1 calc GR . . . .
H10B H 1.9139 -0.1745 0.1229 0.079 Uiso 1 1 calc GR . . . .
H10C H 1.7908 -0.1503 0.0780 0.079 Uiso 1 1 calc GR . . . .
C11 C 1.96705(19) -0.15060(7) 0.32135(16) 0.0590(6) Uani 1 1 d . . . . .
H11A H 1.9822 -0.1314 0.3793 0.089 Uiso 1 1 calc GR . . . .
H11B H 2.0433 -0.1577 0.3067 0.089 Uiso 1 1 calc GR . . . .
H11C H 1.9297 -0.1750 0.3402 0.089 Uiso 1 1 calc GR . . . .
C12 C 1.99908(16) -0.09945(6) 0.10505(15) 0.0481(5) Uani 1 1 d . . . . .
H12A H 1.9449 -0.1118 0.0432 0.072 Uiso 1 1 calc GR . . . .
H12B H 2.0677 -0.1174 0.1330 0.072 Uiso 1 1 calc GR . . . .
H12C H 2.0279 -0.0735 0.0858 0.072 Uiso 1 1 calc GR . . . .
C13 C 2.00548(17) -0.06625(7) 0.27426(17) 0.0558(5) Uani 1 1 d . . . . .
H13A H 2.0172 -0.0397 0.2464 0.084 Uiso 1 1 calc GR . . . .
H13B H 2.0839 -0.0788 0.3048 0.084 Uiso 1 1 calc GR . . . .
H13C H 1.9625 -0.0632 0.3280 0.084 Uiso 1 1 calc GR . . . .
C14 C 1.71106(13) 0.01837(4) 0.24599(12) 0.0268(3) Uani 1 1 d . . . . .
C15 C 1.78831(13) 0.03959(4) 0.19969(12) 0.0286(3) Uani 1 1 d . . . . .
C16 C 1.89716(14) 0.05367(4) 0.26305(12) 0.0305(3) Uani 1 1 d . . . . .
H16 H 1.9508 0.0673 0.2317 0.037 Uiso 1 1 calc R . . . .
C17 C 1.92992(13) 0.04844(4) 0.37031(12) 0.0306(3) Uani 1 1 d . . . . .
C18 C 1.85146(14) 0.02749(5) 0.41388(12) 0.0325(3) Uani 1 1 d . . . . .
H18 H 1.8725 0.0236 0.4873 0.039 Uiso 1 1 calc R . . . .
C19 C 1.74300(13) 0.01190(5) 0.35371(12) 0.0299(3) Uani 1 1 d . . . . .
C20 C 1.75319(16) 0.04935(5) 0.08522(13) 0.0410(4) Uani 1 1 d . . . . .
H20A H 1.8104 0.0688 0.0704 0.061 Uiso 1 1 calc GR . . . .
H20B H 1.6722 0.0610 0.0656 0.061 Uiso 1 1 calc GR . . . .
H20C H 1.7540 0.0246 0.0451 0.061 Uiso 1 1 calc GR . . . .
C21 C 2.04469(15) 0.06654(6) 0.43730(14) 0.0419(4) Uani 1 1 d . . . . .
H21A H 2.1054 0.0670 0.3982 0.063 Uiso 1 1 calc GR . . . .
H21B H 2.0740 0.0502 0.5004 0.063 Uiso 1 1 calc GR . . . .
H21C H 2.0291 0.0941 0.4568 0.063 Uiso 1 1 calc GR . . . .
C22 C 1.66086(15) -0.01052(6) 0.40563(14) 0.0413(4) Uani 1 1 d . . . . .
H22A H 1.7065 -0.0191 0.4755 0.062 Uiso 1 1 calc GR . . . .
H22B H 1.6278 -0.0343 0.3640 0.062 Uiso 1 1 calc GR . . . .
H22C H 1.5950 0.0072 0.4110 0.062 Uiso 1 1 calc GR . . . .
C23 C 1.64936(14) 0.15469(5) 0.33519(14) 0.0389(4) Uani 1 1 d . . . . .
C24 C 1.71226(15) 0.19583(5) 0.36926(17) 0.0477(5) Uani 1 1 d . . . . .
C25 C 1.67151(19) 0.12386(6) 0.42278(17) 0.0558(5) Uani 1 1 d . . . . .
H25A H 1.6564 0.1363 0.4848 0.084 Uiso 1 1 calc GR . . . .
H25B H 1.7551 0.1146 0.4391 0.084 Uiso 1 1 calc GR . . . .
H25C H 1.6173 0.1008 0.4009 0.084 Uiso 1 1 calc GR . . . .
C26 C 1.67424(16) 0.13593(5) 0.24018(16) 0.0472(5) Uani 1 1 d . . . . .
H26A H 1.6289 0.1107 0.2234 0.071 Uiso 1 1 calc GR . . . .
H26B H 1.7604 0.1303 0.2542 0.071 Uiso 1 1 calc GR . . . .
H26C H 1.6496 0.1546 0.1812 0.071 Uiso 1 1 calc GR . . . .
C27 C 1.83143(17) 0.19331(7) 0.4503(2) 0.0734(8) Uani 1 1 d . . . . .
H27A H 1.8668 0.2203 0.4634 0.110 Uiso 1 1 calc GR . . . .
H27B H 1.8856 0.1756 0.4253 0.110 Uiso 1 1 calc GR . . . .
H27C H 1.8194 0.1824 0.5151 0.110 Uiso 1 1 calc GR . . . .
C28 C 1.7234(2) 0.22130(6) 0.2766(2) 0.0651(6) Uani 1 1 d . . . . .
H28A H 1.6462 0.2215 0.2230 0.098 Uiso 1 1 calc GR . . . .
H28B H 1.7855 0.2098 0.2475 0.098 Uiso 1 1 calc GR . . . .
H28C H 1.7454 0.2490 0.2998 0.098 Uiso 1 1 calc GR . . . .
C29 C 1.40421(15) 0.25217(5) 0.43381(14) 0.0377(4) Uani 1 1 d . . . . .
H29A H 1.4831 0.2554 0.4857 0.045 Uiso 1 1 calc R . . . .
H29B H 1.3420 0.2499 0.4721 0.045 Uiso 1 1 calc R . . . .
C30 C 1.07254(14) 0.31462(5) 0.33235(15) 0.0412(4) Uani 1 1 d . . . . .
C31 C 1.12399(15) 0.35084(5) 0.28585(15) 0.0409(4) Uani 1 1 d . . . . .
C32 C 1.00456(19) 0.28501(7) 0.2477(2) 0.0676(7) Uani 1 1 d . . . . .
H32A H 1.0512 0.2805 0.1973 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.9260 0.2964 0.2119 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.9932 0.2593 0.2802 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.99761(19) 0.32446(8) 0.4050(2) 0.0687(7) Uani 1 1 d . . . . .
H33A H 0.9689 0.2994 0.4292 0.103 Uiso 1 1 calc GR . . . .
H33B H 0.9287 0.3409 0.3684 0.103 Uiso 1 1 calc GR . . . .
H33C H 1.0463 0.3395 0.4650 0.103 Uiso 1 1 calc GR . . . .
C34 C 1.0487(2) 0.36610(7) 0.18225(17) 0.0624(6) Uani 1 1 d . . . . .
H34A H 1.0875 0.3897 0.1613 0.094 Uiso 1 1 calc GR . . . .
H34B H 0.9688 0.3736 0.1884 0.094 Uiso 1 1 calc GR . . . .
H34C H 1.0407 0.3449 0.1297 0.094 Uiso 1 1 calc GR . . . .
C35 C 1.15615(18) 0.38582(6) 0.36294(19) 0.0604(6) Uani 1 1 d . . . . .
H35A H 1.1999 0.3755 0.4316 0.091 Uiso 1 1 calc GR . . . .
H35B H 1.0824 0.3993 0.3680 0.091 Uiso 1 1 calc GR . . . .
H35C H 1.2069 0.4051 0.3386 0.091 Uiso 1 1 calc GR . . . .
C36 C 1.29055(13) 0.20165(4) 0.31259(12) 0.0285(3) Uani 1 1 d . . . . .
C37 C 1.21025(14) 0.18282(5) 0.36011(12) 0.0315(3) Uani 1 1 d . . . . .
C38 C 1.09989(14) 0.16994(5) 0.29764(13) 0.0328(3) Uani 1 1 d . . . . .
H38 H 1.0450 0.1575 0.3298 0.039 Uiso 1 1 calc R . . . .
C39 C 1.06662(13) 0.17447(5) 0.19043(12) 0.0317(3) Uani 1 1 d . . . . .
C40 C 1.14876(14) 0.19274(5) 0.14533(12) 0.0324(3) Uani 1 1 d . . . . .
H40 H 1.1284 0.1958 0.0717 0.039 Uiso 1 1 calc R . . . .
C41 C 1.25963(14) 0.20670(4) 0.20441(12) 0.0309(3) Uani 1 1 d . . . . .
C42 C 1.24189(17) 0.17567(7) 0.47593(14) 0.0487(5) Uani 1 1 d . . . . .
H42A H 1.2236 0.1999 0.5108 0.073 Uiso 1 1 calc GR . . . .
H42B H 1.3278 0.1695 0.5016 0.073 Uiso 1 1 calc GR . . . .
H42C H 1.1949 0.1529 0.4908 0.073 Uiso 1 1 calc GR . . . .
C43 C 0.94559(15) 0.16060(6) 0.12378(14) 0.0447(4) Uani 1 1 d . . . . .
H43A H 0.9195 0.1369 0.1557 0.067 Uiso 1 1 calc GR . . . .
H43B H 0.9521 0.1536 0.0540 0.067 Uiso 1 1 calc GR . . . .
H43C H 0.8867 0.1823 0.1184 0.067 Uiso 1 1 calc GR . . . .
C44 C 1.34307(16) 0.22636(6) 0.14920(14) 0.0449(4) Uani 1 1 d . . . . .
H44A H 1.4054 0.2071 0.1437 0.067 Uiso 1 1 calc GR . . . .
H44B H 1.3808 0.2500 0.1888 0.067 Uiso 1 1 calc GR . . . .
H44C H 1.2972 0.2347 0.0792 0.067 Uiso 1 1 calc GR . . . .
B1 B 1.48712(15) 0.02030(5) 0.19208(13) 0.0261(3) Uani 1 1 d . . . . .
B2 B 1.73963(15) -0.08382(5) 0.19014(14) 0.0299(4) Uani 1 1 d . . . . .
B3 B 1.51546(16) 0.19973(5) 0.36635(15) 0.0325(4) Uani 1 1 d . . . . .
B4 B 1.26916(16) 0.30412(5) 0.34467(16) 0.0340(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4669(17) . ?
O1 B1 1.3778(19) . ?
O2 C2 1.4631(17) . ?
O2 B1 1.3747(19) . ?
O3 C7 1.4404(18) . ?
O3 B2 1.3571(19) . ?
O4 C8 1.4630(19) . ?
O4 B2 1.366(2) . ?
O5 C9 1.4599(18) . ?
O5 B2 1.366(2) . ?
O6 C23 1.4612(18) . ?
O6 B3 1.371(2) . ?
O7 C24 1.4660(19) . ?
O7 B3 1.378(2) . ?
O8 C29 1.441(2) . ?
O8 B4 1.357(2) . ?
O9 C30 1.4591(19) . ?
O9 B4 1.364(2) . ?
O10 C31 1.4706(19) . ?
O10 B4 1.364(2) . ?
N1 C7 1.4392(18) . ?
N1 C14 1.4427(18) . ?
N1 B1 1.414(2) . ?
N2 C29 1.4355(19) . ?
N2 C36 1.4405(19) . ?
N2 B3 1.416(2) . ?
C1 C2 1.559(2) . ?
C1 C3 1.518(2) . ?
C1 C4 1.518(2) . ?
C2 C5 1.515(2) . ?
C2 C6 1.520(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
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 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.554(2) . ?
C8 C10 1.518(3) . ?
C8 C11 1.511(2) . ?
C9 C12 1.511(2) . ?
C9 C13 1.519(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.403(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.503(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 C18 1.387(2) . ?
C17 C21 1.509(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 C22 1.511(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.555(2) . ?
C23 C25 1.520(3) . ?
C23 C26 1.506(2) . ?
C24 C27 1.506(3) . ?
C24 C28 1.529(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 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 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.542(2) . ?
C30 C32 1.541(3) . ?
C30 C33 1.498(3) . ?
C31 C34 1.507(3) . ?
C31 C35 1.527(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.403(2) . ?
C36 C41 1.398(2) . ?
C37 C38 1.388(2) . ?
C37 C42 1.505(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(2) . ?
C39 C40 1.391(2) . ?
C39 C43 1.512(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(2) . ?
C41 C44 1.509(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C1 105.51(11) . . ?
B1 O2 C2 106.11(11) . . ?
B2 O3 C7 119.12(12) . . ?
B2 O4 C8 105.77(12) . . ?
B2 O5 C9 105.99(12) . . ?
B3 O6 C23 106.34(12) . . ?
B3 O7 C24 105.66(13) . . ?
B4 O8 C29 119.00(13) . . ?
B4 O9 C30 106.25(13) . . ?
B4 O10 C31 105.80(13) . . ?
C7 N1 C14 117.36(11) . . ?
B1 N1 C7 120.81(12) . . ?
B1 N1 C14 121.42(12) . . ?
C29 N2 C36 116.72(12) . . ?
B3 N2 C29 120.08(13) . . ?
B3 N2 C36 122.30(13) . . ?
O1 C1 C2 101.90(11) . . ?
O1 C1 C3 106.65(12) . . ?
O1 C1 C4 108.81(12) . . ?
C3 C1 C2 113.27(13) . . ?
C4 C1 C2 114.89(13) . . ?
C4 C1 C3 110.56(13) . . ?
O2 C2 C1 101.78(11) . . ?
O2 C2 C5 108.30(13) . . ?
O2 C2 C6 107.26(12) . . ?
C5 C2 C1 115.04(13) . . ?
C5 C2 C6 110.42(13) . . ?
C6 C2 C1 113.28(13) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 H7A 109.3 . . ?
O3 C7 H7B 109.3 . . ?
N1 C7 O3 111.70(12) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O4 C8 C9 102.04(12) . . ?
O4 C8 C10 106.93(14) . . ?
O4 C8 C11 109.32(14) . . ?
C10 C8 C9 112.77(15) . . ?
C11 C8 C9 114.85(15) . . ?
C11 C8 C10 110.30(16) . . ?
O5 C9 C8 101.89(12) . . ?
O5 C9 C12 109.21(13) . . ?
O5 C9 C13 106.03(14) . . ?
C12 C9 C8 114.55(15) . . ?
C12 C9 C13 110.62(15) . . ?
C13 C9 C8 113.74(15) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 119.95(13) . . ?
C19 C14 N1 119.71(13) . . ?
C19 C14 C15 120.32(14) . . ?
C14 C15 C20 121.60(14) . . ?
C16 C15 C14 118.62(14) . . ?
C16 C15 C20 119.69(14) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.26(14) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 117.78(14) . . ?
C16 C17 C21 120.80(14) . . ?
C18 C17 C21 121.38(15) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.21(14) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C22 121.36(14) . . ?
C18 C19 C14 118.78(14) . . ?
C18 C19 C22 119.84(14) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 C24 102.10(12) . . ?
O6 C23 C25 107.20(14) . . ?
O6 C23 C26 108.45(14) . . ?
C25 C23 C24 113.41(16) . . ?
C26 C23 C24 115.33(15) . . ?
C26 C23 C25 109.67(15) . . ?
O7 C24 C23 102.24(13) . . ?
O7 C24 C27 108.94(16) . . ?
O7 C24 C28 106.72(15) . . ?
C27 C24 C23 115.18(17) . . ?
C27 C24 C28 110.52(18) . . ?
C28 C24 C23 112.53(17) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 H29A 109.3 . . ?
O8 C29 H29B 109.3 . . ?
N2 C29 O8 111.66(14) . . ?
N2 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O9 C30 C31 102.57(12) . . ?
O9 C30 C32 105.85(14) . . ?
O9 C30 C33 109.15(15) . . ?
C32 C30 C31 112.22(17) . . ?
C33 C30 C31 116.24(16) . . ?
C33 C30 C32 110.02(18) . . ?
O10 C31 C30 102.40(13) . . ?
O10 C31 C34 109.79(15) . . ?
O10 C31 C35 106.43(14) . . ?
C34 C31 C30 116.07(16) . . ?
C34 C31 C35 109.66(17) . . ?
C35 C31 C30 111.83(17) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 120.07(14) . . ?
C41 C36 N2 119.78(14) . . ?
C41 C36 C37 120.15(14) . . ?
C36 C37 C42 121.68(14) . . ?
C38 C37 C36 118.57(14) . . ?
C38 C37 C42 119.73(14) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.68(15) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 117.46(14) . . ?
C38 C39 C43 121.93(15) . . ?
C40 C39 C43 120.61(15) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.16(15) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C44 122.33(14) . . ?
C40 C41 C36 118.97(14) . . ?
C40 C41 C44 118.70(15) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 B1 N1 123.43(14) . . ?
O2 B1 O1 113.70(13) . . ?
O2 B1 N1 122.86(14) . . ?
O3 B2 O4 121.04(14) . . ?
O3 B2 O5 124.79(15) . . ?
O5 B2 O4 114.16(13) . . ?
O6 B3 O7 113.78(14) . . ?
O6 B3 N2 122.91(14) . . ?
O7 B3 N2 123.30(15) . . ?
O8 B4 O9 124.60(17) . . ?
O8 B4 O10 121.15(15) . . ?
O9 B4 O10 114.23(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -32.55(14) . . . . ?
O1 C1 C2 C5 -149.39(13) . . . . ?
O1 C1 C2 C6 82.26(14) . . . . ?
O4 C8 C9 O5 -31.29(15) . . . . ?
O4 C8 C9 C12 -149.06(14) . . . . ?
O4 C8 C9 C13 82.35(16) . . . . ?
O6 C23 C24 O7 30.92(17) . . . . ?
O6 C23 C24 C27 148.89(17) . . . . ?
O6 C23 C24 C28 -83.20(16) . . . . ?
O9 C30 C31 O10 29.10(16) . . . . ?
O9 C30 C31 C34 148.68(16) . . . . ?
O9 C30 C31 C35 -84.48(16) . . . . ?
N1 C14 C15 C16 179.01(13) . . . . ?
N1 C14 C15 C20 2.5(2) . . . . ?
N1 C14 C19 C18 -177.41(13) . . . . ?
N1 C14 C19 C22 0.9(2) . . . . ?
N2 C36 C37 C38 179.11(13) . . . . ?
N2 C36 C37 C42 -2.1(2) . . . . ?
N2 C36 C41 C40 179.98(13) . . . . ?
N2 C36 C41 C44 0.7(2) . . . . ?
C1 O1 B1 O2 -12.32(17) . . . . ?
C1 O1 B1 N1 168.54(14) . . . . ?
C2 O2 B1 O1 -9.91(16) . . . . ?
C2 O2 B1 N1 169.24(14) . . . . ?
C3 C1 C2 O2 81.61(14) . . . . ?
C3 C1 C2 C5 -35.23(18) . . . . ?
C3 C1 C2 C6 -163.57(13) . . . . ?
C4 C1 C2 O2 -150.00(13) . . . . ?
C4 C1 C2 C5 93.16(17) . . . . ?
C4 C1 C2 C6 -35.19(18) . . . . ?
C7 O3 B2 O4 177.71(14) . . . . ?
C7 O3 B2 O5 -3.7(2) . . . . ?
C7 N1 C14 C15 75.34(17) . . . . ?
C7 N1 C14 C19 -106.14(16) . . . . ?
C7 N1 B1 O1 -0.2(2) . . . . ?
C7 N1 B1 O2 -179.28(13) . . . . ?
C8 O4 B2 O3 168.22(15) . . . . ?
C8 O4 B2 O5 -10.48(19) . . . . ?
C9 O5 B2 O3 170.42(15) . . . . ?
C9 O5 B2 O4 -10.94(18) . . . . ?
C10 C8 C9 O5 83.06(15) . . . . ?
C10 C8 C9 C12 -34.71(19) . . . . ?
C10 C8 C9 C13 -163.30(15) . . . . ?
C11 C8 C9 O5 -149.43(14) . . . . ?
C11 C8 C9 C12 92.81(19) . . . . ?
C11 C8 C9 C13 -35.8(2) . . . . ?
C14 N1 C7 O3 69.86(16) . . . . ?
C14 N1 B1 O1 -172.61(13) . . . . ?
C14 N1 B1 O2 8.3(2) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C15 C14 C19 C18 1.1(2) . . . . ?
C15 C14 C19 C22 179.41(14) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C15 C16 C17 C21 -175.82(15) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C14 -1.4(2) . . . . ?
C17 C18 C19 C22 -179.73(15) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C19 C14 C15 C20 -176.02(14) . . . . ?
C20 C15 C16 C17 174.66(14) . . . . ?
C21 C17 C18 C19 177.50(15) . . . . ?
C23 O6 B3 O7 9.6(2) . . . . ?
C23 O6 B3 N2 -169.83(16) . . . . ?
C24 O7 B3 O6 11.5(2) . . . . ?
C24 O7 B3 N2 -169.08(17) . . . . ?
C25 C23 C24 O7 -84.07(17) . . . . ?
C25 C23 C24 C27 33.9(2) . . . . ?
C25 C23 C24 C28 161.81(15) . . . . ?
C26 C23 C24 O7 148.28(15) . . . . ?
C26 C23 C24 C27 -93.7(2) . . . . ?
C26 C23 C24 C28 34.2(2) . . . . ?
C29 O8 B4 O9 8.1(2) . . . . ?
C29 O8 B4 O10 -173.56(14) . . . . ?
C29 N2 C36 C37 -74.94(19) . . . . ?
C29 N2 C36 C41 104.95(17) . . . . ?
C29 N2 B3 O6 -178.71(15) . . . . ?
C29 N2 B3 O7 1.9(3) . . . . ?
C30 O9 B4 O8 -171.75(16) . . . . ?
C30 O9 B4 O10 9.79(19) . . . . ?
C31 O10 B4 O8 -168.53(15) . . . . ?
C31 O10 B4 O9 9.99(19) . . . . ?
C32 C30 C31 O10 -84.06(17) . . . . ?
C32 C30 C31 C34 35.5(2) . . . . ?
C32 C30 C31 C35 162.35(15) . . . . ?
C33 C30 C31 O10 148.08(16) . . . . ?
C33 C30 C31 C34 -92.3(2) . . . . ?
C33 C30 C31 C35 34.5(2) . . . . ?
C36 N2 C29 O8 -72.34(17) . . . . ?
C36 N2 B3 O6 -9.9(3) . . . . ?
C36 N2 B3 O7 170.66(15) . . . . ?
C36 C37 C38 C39 0.8(2) . . . . ?
C37 C36 C41 C40 -0.1(2) . . . . ?
C37 C36 C41 C44 -179.37(15) . . . . ?
C37 C38 C39 C40 0.1(2) . . . . ?
C37 C38 C39 C43 -179.43(15) . . . . ?
C38 C39 C40 C41 -1.0(2) . . . . ?
C39 C40 C41 C36 1.1(2) . . . . ?
C39 C40 C41 C44 -179.66(15) . . . . ?
C41 C36 C37 C38 -0.8(2) . . . . ?
C41 C36 C37 C42 178.05(15) . . . . ?
C42 C37 C38 C39 -178.03(16) . . . . ?
C43 C39 C40 C41 178.47(15) . . . . ?
B1 O1 C1 C2 27.45(14) . . . . ?
B1 O1 C1 C3 -91.53(14) . . . . ?
B1 O1 C1 C4 149.19(13) . . . . ?
B1 O2 C2 C1 26.11(14) . . . . ?
B1 O2 C2 C5 147.74(13) . . . . ?
B1 O2 C2 C6 -93.07(14) . . . . ?
B1 N1 C7 O3 -102.84(15) . . . . ?
B1 N1 C14 C15 -112.02(16) . . . . ?
B1 N1 C14 C19 66.50(19) . . . . ?
B2 O3 C7 N1 -108.17(15) . . . . ?
B2 O4 C8 C9 25.65(16) . . . . ?
B2 O4 C8 C10 -92.93(16) . . . . ?
B2 O4 C8 C11 147.67(16) . . . . ?
B2 O5 C9 C8 25.91(16) . . . . ?
B2 O5 C9 C12 147.45(15) . . . . ?
B2 O5 C9 C13 -93.34(16) . . . . ?
B3 O6 C23 C24 -24.94(17) . . . . ?
B3 O6 C23 C25 94.52(16) . . . . ?
B3 O6 C23 C26 -147.14(15) . . . . ?
B3 O7 C24 C23 -25.95(19) . . . . ?
B3 O7 C24 C27 -148.28(18) . . . . ?
B3 O7 C24 C28 92.38(17) . . . . ?
B3 N2 C29 O8 97.03(17) . . . . ?
B3 N2 C36 C37 115.94(17) . . . . ?
B3 N2 C36 C41 -64.2(2) . . . . ?
B4 O8 C29 N2 103.65(16) . . . . ?
B4 O9 C30 C31 -24.03(17) . . . . ?
B4 O9 C30 C32 93.75(17) . . . . ?
B4 O9 C30 C33 -147.87(17) . . . . ?
B4 O10 C31 C30 -24.03(17) . . . . ?
B4 O10 C31 C34 -147.90(16) . . . . ?
B4 O10 C31 C35 93.48(17) . . . . ?


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

data_s16msh81
_database_code_depnum_ccdc_archive 'CCDC 1526367'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2017-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H30 B N O3'
_chemical_formula_sum            'C19 H30 B N O3'
_chemical_formula_weight         331.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   9.7577(2)
_cell_length_b                   9.7577(2)
_cell_length_c                   17.8748(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1473.89(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3330
_cell_measurement_theta_min      5.2300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11789
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.589
_diffrn_reflns_theta_min         5.234
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.575
_reflns_Friedel_fraction_max     0.561
_reflns_number_gt                2911
_reflns_number_total             3061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 964 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.4322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5354(3) 0.1154(3) 0.00225(14) 0.0506(7) Uani 1 1 d . . . . .
O2 O 0.1110(2) 0.1021(3) -0.00222(11) 0.0339(5) Uani 1 1 d . . . . .
O3 O 0.0596(2) 0.0175(2) 0.11945(10) 0.0272(4) Uani 1 1 d . . . . .
N1 N 0.3113(2) 0.0682(3) 0.06505(13) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.4075(3) 0.1063(4) 0.00317(17) 0.0322(6) Uani 1 1 d . . . . .
H1 H 0.3704 0.1270 -0.0422 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3686(3) 0.0381(3) 0.13406(15) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.3382(3) -0.1148(3) 0.14920(17) 0.0272(6) Uani 1 1 d . . . . .
C4 C 0.3995(4) -0.1386(4) 0.21543(17) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.3799 -0.2417 0.2274 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4873(4) -0.0161(4) 0.26354(18) 0.0365(7) Uani 1 1 d . . . . .
H5 H 0.5297 -0.0345 0.3077 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5141(3) 0.1339(4) 0.24793(18) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.5741 0.2177 0.2819 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4548(3) 0.1641(3) 0.18326(17) 0.0288(6) Uani 1 1 d . . . . .
C8 C 0.2392(4) -0.2516(3) 0.0977(2) 0.0367(7) Uani 1 1 d . . . . .
H8 H 0.2192 -0.2058 0.0517 0.044 Uiso 1 1 calc R . . . .
C9 C 0.0808(4) -0.3619(5) 0.1312(3) 0.0692(14) Uani 1 1 d . . . . .
H9A H 0.0950 -0.4087 0.1769 0.104 Uiso 1 1 calc GR . . . .
H9B H 0.0173 -0.4460 0.0953 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.0264 -0.3031 0.1432 0.104 Uiso 1 1 calc GR . . . .
C10 C 0.3245(5) -0.3380(5) 0.0724(3) 0.0622(12) Uani 1 1 d . . . . .
H10A H 0.4258 -0.2624 0.0495 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.2591 -0.4194 0.0358 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.3436 -0.3878 0.1157 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.4883(4) 0.3306(3) 0.1672(2) 0.0411(8) Uani 1 1 d . . . . .
H11 H 0.4232 0.3254 0.1229 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4412(5) 0.3992(5) 0.2322(3) 0.0609(11) Uani 1 1 d . . . . .
H12A H 0.3281 0.3312 0.2426 0.091 Uiso 1 1 calc GR . . . .
H12B H 0.4626 0.5056 0.2192 0.091 Uiso 1 1 calc GR . . . .
H12C H 0.5026 0.4048 0.2766 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.6624(5) 0.4359(4) 0.1462(3) 0.0600(11) Uani 1 1 d . . . . .
H13A H 0.7288 0.4512 0.1900 0.090 Uiso 1 1 calc GR . . . .
H13B H 0.6801 0.5388 0.1288 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.6900 0.3852 0.1062 0.090 Uiso 1 1 calc GR . . . .
C14 C -0.0539(3) 0.0585(4) 0.01217(18) 0.0340(7) Uani 1 1 d . . . . .
C15 C -0.0619(3) 0.0567(3) 0.09828(18) 0.0292(6) Uani 1 1 d . . . . .
C16 C -0.0891(5) 0.1749(6) -0.0259(3) 0.0728(15) Uani 1 1 d . . . . .
H16A H -0.0061 0.2829 -0.0137 0.109 Uiso 1 1 calc GR . . . .
H16B H -0.1916 0.1584 -0.0087 0.109 Uiso 1 1 calc GR . . . .
H16C H -0.0925 0.1593 -0.0802 0.109 Uiso 1 1 calc GR . . . .
C17 C -0.1530(4) -0.1072(5) -0.0206(2) 0.0571(11) Uani 1 1 d . . . . .
H17A H -0.1251 -0.1063 -0.0733 0.086 Uiso 1 1 calc GR . . . .
H17B H -0.2655 -0.1404 -0.0165 0.086 Uiso 1 1 calc GR . . . .
H17C H -0.1319 -0.1814 0.0072 0.086 Uiso 1 1 calc GR . . . .
C18 C -0.2182(3) -0.0588(4) 0.13234(19) 0.0393(7) Uani 1 1 d . . . . .
H18A H -0.2449 -0.1668 0.1190 0.059 Uiso 1 1 calc GR . . . .
H18B H -0.3003 -0.0380 0.1134 0.059 Uiso 1 1 calc GR . . . .
H18C H -0.2115 -0.0472 0.1869 0.059 Uiso 1 1 calc GR . . . .
C19 C -0.0044(5) 0.2213(4) 0.1324(3) 0.0541(10) Uani 1 1 d . . . . .
H19A H 0.0169 0.2191 0.1858 0.081 Uiso 1 1 calc GR . . . .
H19B H -0.0862 0.2507 0.1260 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.0928 0.2992 0.1071 0.081 Uiso 1 1 calc GR . . . .
B1 B 0.1608(3) 0.0624(3) 0.06070(18) 0.0236(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.206(4) . ?
O2 C14 1.467(3) . ?
O2 B1 1.356(4) . ?
O3 C15 1.466(3) . ?
O3 B1 1.355(4) . ?
N1 C1 1.376(3) . ?
N1 C2 1.444(3) . ?
N1 B1 1.443(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(4) . ?
C2 C7 1.399(4) . ?
C3 C4 1.397(4) . ?
C3 C8 1.508(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C11 1.516(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.497(5) . ?
C8 C10 1.519(5) . ?
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 H11 1.0000 . ?
C11 C12 1.522(5) . ?
C11 C13 1.529(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.541(4) . ?
C14 C16 1.504(5) . ?
C14 C17 1.526(5) . ?
C15 C18 1.499(4) . ?
C15 C19 1.538(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
B1 O2 C14 105.6(2) . . ?
B1 O3 C15 105.6(2) . . ?
C1 N1 C2 117.4(2) . . ?
C1 N1 B1 120.7(2) . . ?
B1 N1 C2 121.9(2) . . ?
O1 C1 N1 124.9(3) . . ?
O1 C1 H1 117.6 . . ?
N1 C1 H1 117.6 . . ?
C3 C2 N1 119.1(2) . . ?
C3 C2 C7 122.0(3) . . ?
C7 C2 N1 118.8(2) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C8 121.8(3) . . ?
C4 C3 C8 120.6(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C11 122.3(3) . . ?
C6 C7 C2 117.9(3) . . ?
C6 C7 C11 119.7(3) . . ?
C3 C8 H8 106.7 . . ?
C3 C8 C10 112.7(3) . . ?
C9 C8 C3 111.5(3) . . ?
C9 C8 H8 106.7 . . ?
C9 C8 C10 112.0(3) . . ?
C10 C8 H8 106.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 107.7 . . ?
C7 C11 C12 112.0(3) . . ?
C7 C11 C13 109.8(3) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C13 111.8(3) . . ?
C13 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C15 102.7(2) . . ?
O2 C14 C16 109.5(3) . . ?
O2 C14 C17 105.2(3) . . ?
C16 C14 C15 115.6(3) . . ?
C16 C14 C17 111.3(3) . . ?
C17 C14 C15 111.7(3) . . ?
O3 C15 C14 102.6(2) . . ?
O3 C15 C18 110.5(2) . . ?
O3 C15 C19 104.5(2) . . ?
C18 C15 C14 116.2(3) . . ?
C18 C15 C19 109.1(3) . . ?
C19 C15 C14 113.2(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 B1 N1 122.4(3) . . ?
O3 B1 O2 115.3(2) . . ?
O3 B1 N1 122.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C14 C15 O3 -28.0(3) . . . . ?
O2 C14 C15 C18 -148.7(2) . . . . ?
O2 C14 C15 C19 83.9(3) . . . . ?
N1 C2 C3 C4 178.1(2) . . . . ?
N1 C2 C3 C8 -3.6(4) . . . . ?
N1 C2 C7 C6 -177.5(2) . . . . ?
N1 C2 C7 C11 0.8(4) . . . . ?
C1 N1 C2 C3 -87.9(3) . . . . ?
C1 N1 C2 C7 91.2(3) . . . . ?
C1 N1 B1 O2 -3.8(4) . . . . ?
C1 N1 B1 O3 176.5(2) . . . . ?
C2 N1 C1 O1 0.5(4) . . . . ?
C2 N1 B1 O2 174.9(2) . . . . ?
C2 N1 B1 O3 -4.8(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C8 C9 -108.0(4) . . . . ?
C2 C3 C8 C10 125.1(3) . . . . ?
C2 C7 C11 C12 128.2(3) . . . . ?
C2 C7 C11 C13 -107.0(3) . . . . ?
C3 C2 C7 C6 1.6(4) . . . . ?
C3 C2 C7 C11 180.0(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C3 C8 C9 70.2(4) . . . . ?
C4 C3 C8 C10 -56.7(4) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C5 C6 C7 C11 -179.1(3) . . . . ?
C6 C7 C11 C12 -53.5(4) . . . . ?
C6 C7 C11 C13 71.3(4) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C7 C2 C3 C8 177.3(3) . . . . ?
C8 C3 C4 C5 -178.8(3) . . . . ?
C14 O2 B1 O3 -8.4(3) . . . . ?
C14 O2 B1 N1 171.9(2) . . . . ?
C15 O3 B1 O2 -10.6(3) . . . . ?
C15 O3 B1 N1 169.1(2) . . . . ?
C16 C14 C15 O3 -147.2(3) . . . . ?
C16 C14 C15 C18 92.2(3) . . . . ?
C16 C14 C15 C19 -35.2(4) . . . . ?
C17 C14 C15 O3 84.2(3) . . . . ?
C17 C14 C15 C18 -36.4(3) . . . . ?
C17 C14 C15 C19 -163.8(3) . . . . ?
B1 O2 C14 C15 22.5(3) . . . . ?
B1 O2 C14 C16 145.8(3) . . . . ?
B1 O2 C14 C17 -94.5(3) . . . . ?
B1 O3 C15 C14 23.7(3) . . . . ?
B1 O3 C15 C18 148.1(3) . . . . ?
B1 O3 C15 C19 -94.7(3) . . . . ?
B1 N1 C1 O1 179.2(3) . . . . ?
B1 N1 C2 C3 93.4(3) . . . . ?
B1 N1 C2 C7 -87.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

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

data_e16msh20
_database_code_depnum_ccdc_archive 'CCDC 1526366'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H43 B2 N O5'
_chemical_formula_sum            'C25 H43 B2 N O5'
_chemical_formula_weight         459.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.0273(4)
_cell_length_b                   12.4499(7)
_cell_length_c                   21.5324(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2688.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.0910
_cell_measurement_theta_min      3.7770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.116
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4307
_reflns_number_total             6057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          
;
The carbon atoms in both Bpin anions exhibited 65:35 disorder, 
which was successfully modelled, subject to distance restraints 
being applied to chemically similar bonds involving fractional 
occupancy carbons.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22A-C20A \\sim C22-C20 \\sim C23A-C20A \\sim C23-C20 \\sim C25-C21 \\sim
C25A-C21A \\sim C24-C21 ~
 C24A-C21A \\sim C3-C1 \\sim C4A-C1A \\sim C4-C1 \\sim C3A-C1A \\sim C5-C2
\\sim C5A-C2A \\sim C6-C2 \\sim C6A-
 C2A
 with sigma of 0.005
 O2-C2 \\sim O2-C2A \\sim O1-C1 \\sim O1-C1A \\sim O5-C21 \\sim O5-C21A \\sim
O4-C20 \\sim O4-C20A
 with sigma of 0.005
 C2-C1 \\sim C2A-C1A \\sim C21A-C20A \\sim C21-C20
 with sigma of 0.005
3. Others
 Fixed Sof: C1(0.65) C2(0.65) C3(0.65) H3A(0.65) H3B(0.65) H3C(0.65) C4(0.65)
 H4A(0.65) H4B(0.65) H4C(0.65) C5(0.65) H5A(0.65) H5B(0.65) H5C(0.65) C6(0.65)
 H6A(0.65) H6B(0.65) H6C(0.65) C20(0.65) C21(0.65) C22(0.65) H22A(0.65)
 H22B(0.65) H22C(0.65) C23(0.65) H23A(0.65) H23B(0.65) H23C(0.65) C24(0.65)
 H24A(0.65) H24B(0.65) H24C(0.65) C25(0.65) H25A(0.65) H25B(0.65) H25C(0.65)
 C1A(0.35) C2A(0.35) C3A(0.35) H3AA(0.35) H3AB(0.35) H3AC(0.35) C4A(0.35)
 H4AA(0.35) H4AB(0.35) H4AC(0.35) C5A(0.35) H5AA(0.35) H5AB(0.35) H5AC(0.35)
 C6A(0.35) H6AA(0.35) H6AB(0.35) H6AC(0.35) C20A(0.35) C21A(0.35) C22A(0.35)
 H22D(0.35) H22E(0.35) H22F(0.35) C23A(0.35) H23D(0.35) H23E(0.35) H23F(0.35)
 C24A(0.35) H24D(0.35) H24E(0.35) H24F(0.35) C25A(0.35) H25D(0.35) H25E(0.35)
 H25F(0.35)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,
 H6AB,H6AC), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F),
 C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21359(15) 0.63199(15) 0.25188(7) 0.0277(4) Uani 1 1 d D . . . .
O2 O 0.02239(17) 0.70867(16) 0.29028(8) 0.0306(5) Uani 1 1 d D . . . .
O3 O 0.19052(18) 0.92425(16) 0.38054(8) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.30378(19) 0.93197(15) 0.47893(8) 0.0319(5) Uani 1 1 d D . . . .
O5 O 0.3121(2) 1.07668(16) 0.41360(8) 0.0392(5) Uani 1 1 d D . . . .
N1 N 0.23050(19) 0.74836(18) 0.34374(9) 0.0232(5) Uani 1 1 d . . . . .
C1 C 0.1098(5) 0.6129(4) 0.2055(2) 0.0329(15) Uani 0.65 1 d D . P A 1
C2 C -0.0206(5) 0.6329(4) 0.2425(2) 0.0331(19) Uani 0.65 1 d D . P A 1
C3 C 0.1250(6) 0.5028(4) 0.1774(3) 0.0443(15) Uani 0.65 1 d D . P A 1
H3A H 0.2117 0.4976 0.1565 0.066 Uiso 0.65 1 calc GR . P A 1
H3B H 0.0536 0.4907 0.1471 0.066 Uiso 0.65 1 calc GR . P A 1
H3C H 0.1197 0.4485 0.2102 0.066 Uiso 0.65 1 calc GR . P A 1
C4 C 0.1286(5) 0.6955(5) 0.1540(2) 0.0532(14) Uani 0.65 1 d D . P A 1
H4A H 0.1162 0.7678 0.1709 0.080 Uiso 0.65 1 calc GR . P A 1
H4B H 0.0629 0.6827 0.1211 0.080 Uiso 0.65 1 calc GR . P A 1
H4C H 0.2187 0.6890 0.1368 0.080 Uiso 0.65 1 calc GR . P A 1
C5 C -0.0673(5) 0.5324(4) 0.2757(2) 0.0552(16) Uani 0.65 1 d D . P A 1
H5A H 0.0076 0.5004 0.2983 0.083 Uiso 0.65 1 calc GR . P A 1
H5B H -0.1014 0.4808 0.2452 0.083 Uiso 0.65 1 calc GR . P A 1
H5C H -0.1383 0.5511 0.3050 0.083 Uiso 0.65 1 calc GR . P A 1
C6 C -0.1364(5) 0.6805(5) 0.2074(3) 0.0601(17) Uani 0.65 1 d D . P A 1
H6A H -0.2125 0.6889 0.2355 0.090 Uiso 0.65 1 calc GR . P A 1
H6B H -0.1611 0.6327 0.1731 0.090 Uiso 0.65 1 calc GR . P A 1
H6C H -0.1108 0.7508 0.1908 0.090 Uiso 0.65 1 calc GR . P A 1
C7 C 0.1611(3) 0.8130(2) 0.38879(12) 0.0280(6) Uani 1 1 d . . . . .
H7A H 0.0639 0.8015 0.3845 0.034 Uiso 1 1 calc R . . . .
H7B H 0.1877 0.7906 0.4311 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3737(2) 0.7436(2) 0.35032(11) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.4289(2) 0.6815(2) 0.39798(11) 0.0251(6) Uani 1 1 d . . . . .
C10 C 0.5665(3) 0.6828(3) 0.40623(12) 0.0333(7) Uani 1 1 d . . . . .
H10 H 0.6051 0.6427 0.4392 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6475(3) 0.7415(2) 0.36734(13) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.7414 0.7411 0.3733 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5925(3) 0.8004(2) 0.32005(12) 0.0319(7) Uani 1 1 d . . . . .
H12 H 0.6496 0.8396 0.2931 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4554(2) 0.8044(2) 0.31046(11) 0.0266(6) Uani 1 1 d . . . . .
C14 C 0.3442(3) 0.6092(2) 0.43866(12) 0.0309(7) Uani 1 1 d . . . . .
H14 H 0.2487 0.6286 0.4314 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3623(4) 0.4938(3) 0.41949(19) 0.0664(11) Uani 1 1 d . . . . .
H15A H 0.3315 0.4845 0.3766 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.3104 0.4473 0.4471 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.4569 0.4746 0.4223 0.100 Uiso 1 1 calc GR . . . .
C16 C 0.3732(4) 0.6257(4) 0.50747(13) 0.0660(12) Uani 1 1 d . . . . .
H16A H 0.4644 0.6023 0.5166 0.099 Uiso 1 1 calc GR . . . .
H16B H 0.3102 0.5834 0.5322 0.099 Uiso 1 1 calc GR . . . .
H16C H 0.3637 0.7019 0.5178 0.099 Uiso 1 1 calc GR . . . .
C17 C 0.4025(3) 0.8690(2) 0.25631(12) 0.0330(7) Uani 1 1 d . . . . .
H17 H 0.3029 0.8686 0.2587 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4433(3) 0.8143(3) 0.19542(13) 0.0458(9) Uani 1 1 d . . . . .
H18A H 0.5404 0.8179 0.1907 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.4005 0.8510 0.1604 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.4150 0.7389 0.1962 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.4489(3) 0.9853(2) 0.25787(14) 0.0419(8) Uani 1 1 d . . . . .
H19A H 0.4226 1.0181 0.2974 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.4078 1.0249 0.2235 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.5461 0.9879 0.2537 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.3732(5) 1.0167(4) 0.5130(2) 0.0329(18) Uani 0.65 1 d D . P B 1
C21 C 0.4151(4) 1.0951(4) 0.4604(2) 0.0335(15) Uani 0.65 1 d D . P B 1
C22 C 0.4863(5) 0.9655(5) 0.5487(3) 0.0514(14) Uani 0.65 1 d D . P B 1
H22A H 0.4498 0.9194 0.5815 0.077 Uiso 0.65 1 calc GR . P B 1
H22B H 0.5416 1.0217 0.5674 0.077 Uiso 0.65 1 calc GR . P B 1
H22C H 0.5407 0.9222 0.5204 0.077 Uiso 0.65 1 calc GR . P B 1
C23 C 0.2726(5) 1.0647(5) 0.5576(2) 0.0514(14) Uani 0.65 1 d D . P B 1
H23A H 0.2001 1.0982 0.5341 0.077 Uiso 0.65 1 calc GR . P B 1
H23B H 0.3165 1.1190 0.5835 0.077 Uiso 0.65 1 calc GR . P B 1
H23C H 0.2363 1.0079 0.5842 0.077 Uiso 0.65 1 calc GR . P B 1
C24 C 0.4179(8) 1.2124(4) 0.4779(3) 0.0578(17) Uani 0.65 1 d D . P B 1
H24A H 0.4474 1.2550 0.4422 0.087 Uiso 0.65 1 calc GR . P B 1
H24B H 0.4797 1.2231 0.5126 0.087 Uiso 0.65 1 calc GR . P B 1
H24C H 0.3282 1.2353 0.4903 0.087 Uiso 0.65 1 calc GR . P B 1
C25 C 0.5477(4) 1.0645(5) 0.4310(2) 0.0529(14) Uani 0.65 1 d D . P B 1
H25A H 0.5449 0.9890 0.4182 0.079 Uiso 0.65 1 calc GR . P B 1
H25B H 0.6195 1.0747 0.4613 0.079 Uiso 0.65 1 calc GR . P B 1
H25C H 0.5640 1.1100 0.3946 0.079 Uiso 0.65 1 calc GR . P B 1
C1A C 0.1017(7) 0.5763(6) 0.2229(3) 0.026(3) Uani 0.35 1 d D . P A 2
C2A C -0.0153(8) 0.6566(6) 0.2321(3) 0.026(3) Uani 0.35 1 d D . P A 2
C3A C 0.0870(8) 0.4725(5) 0.2580(3) 0.0300(18) Uani 0.35 1 d D . P A 2
H3AA H 0.1713 0.4328 0.2566 0.045 Uiso 0.35 1 calc GR . P A 2
H3AB H 0.0162 0.4293 0.2391 0.045 Uiso 0.35 1 calc GR . P A 2
H3AC H 0.0639 0.4880 0.3013 0.045 Uiso 0.35 1 calc GR . P A 2
C4A C 0.1421(10) 0.5589(9) 0.1559(4) 0.036(2) Uani 0.35 1 d D . P A 2
H4AA H 0.1756 0.6264 0.1385 0.055 Uiso 0.35 1 calc GR . P A 2
H4AB H 0.0645 0.5348 0.1319 0.055 Uiso 0.35 1 calc GR . P A 2
H4AC H 0.2122 0.5042 0.1539 0.055 Uiso 0.35 1 calc GR . P A 2
C5A C -0.1484(7) 0.6029(7) 0.2432(4) 0.032(2) Uani 0.35 1 d D . P A 2
H5AA H -0.1455 0.5634 0.2826 0.049 Uiso 0.35 1 calc GR . P A 2
H5AB H -0.1673 0.5528 0.2092 0.049 Uiso 0.35 1 calc GR . P A 2
H5AC H -0.2186 0.6575 0.2451 0.049 Uiso 0.35 1 calc GR . P A 2
C6A C -0.0222(9) 0.7445(7) 0.1839(4) 0.037(2) Uani 0.35 1 d D . P A 2
H6AA H -0.0898 0.7973 0.1961 0.056 Uiso 0.35 1 calc GR . P A 2
H6AB H -0.0462 0.7134 0.1436 0.056 Uiso 0.35 1 calc GR . P A 2
H6AC H 0.0648 0.7798 0.1807 0.056 Uiso 0.35 1 calc GR . P A 2
C20A C 0.4050(7) 1.0042(6) 0.5039(4) 0.036(4) Uani 0.35 1 d D . P B 2
C21A C 0.3669(8) 1.1124(7) 0.4729(3) 0.039(3) Uani 0.35 1 d D . P B 2
C22A C 0.5355(8) 0.9590(8) 0.4808(5) 0.062(3) Uani 0.35 1 d D . P B 2
H22D H 0.5439 0.8840 0.4942 0.093 Uiso 0.35 1 calc GR . P B 2
H22E H 0.6095 1.0010 0.4980 0.093 Uiso 0.35 1 calc GR . P B 2
H22F H 0.5379 0.9625 0.4354 0.093 Uiso 0.35 1 calc GR . P B 2
C23A C 0.3930(13) 1.0065(10) 0.5737(4) 0.062(3) Uani 0.35 1 d D . P B 2
H23D H 0.3001 1.0203 0.5853 0.093 Uiso 0.35 1 calc GR . P B 2
H23E H 0.4501 1.0635 0.5904 0.093 Uiso 0.35 1 calc GR . P B 2
H23F H 0.4212 0.9371 0.5907 0.093 Uiso 0.35 1 calc GR . P B 2
C24A C 0.2564(9) 1.1752(8) 0.5039(5) 0.059(3) Uani 0.35 1 d D . P B 2
H24D H 0.2225 1.2297 0.4750 0.088 Uiso 0.35 1 calc GR . P B 2
H24E H 0.2911 1.2104 0.5412 0.088 Uiso 0.35 1 calc GR . P B 2
H24F H 0.1839 1.1263 0.5154 0.088 Uiso 0.35 1 calc GR . P B 2
C25A C 0.4847(11) 1.1827(10) 0.4567(6) 0.060(3) Uani 0.35 1 d D . P B 2
H25D H 0.5455 1.1431 0.4294 0.089 Uiso 0.35 1 calc GR . P B 2
H25E H 0.5316 1.2032 0.4948 0.089 Uiso 0.35 1 calc GR . P B 2
H25F H 0.4532 1.2475 0.4354 0.089 Uiso 0.35 1 calc GR . P B 2
B1 B 0.1577(3) 0.6969(3) 0.29618(13) 0.0239(7) Uani 1 1 d . . . . .
B2 B 0.2664(3) 0.9750(3) 0.42343(14) 0.0281(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.462(4) . ?
O1 C1A 1.460(5) . ?
O1 B1 1.370(3) . ?
O2 C2 1.462(4) . ?
O2 C2A 1.461(5) . ?
O2 B1 1.370(3) . ?
O3 C7 1.427(3) . ?
O3 B2 1.353(4) . ?
O4 C20 1.462(4) . ?
O4 C20A 1.459(5) . ?
O4 B2 1.362(3) . ?
O5 C21 1.461(4) . ?
O5 C21A 1.459(5) . ?
O5 B2 1.363(4) . ?
N1 C7 1.440(3) . ?
N1 C8 1.445(3) . ?
N1 B1 1.411(4) . ?
C1 C2 1.551(5) . ?
C1 C3 1.506(4) . ?
C1 C4 1.523(4) . ?
C2 C5 1.515(5) . ?
C2 C6 1.507(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
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 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.399(3) . ?
C8 C13 1.407(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.516(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 C17 1.512(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.506(4) . ?
C14 C16 1.524(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.533(4) . ?
C17 C19 1.521(4) . ?
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 C21 1.554(5) . ?
C20 C22 1.511(4) . ?
C20 C23 1.516(5) . ?
C21 C24 1.509(4) . ?
C21 C25 1.520(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1A C2A 1.554(6) . ?
C1A C3A 1.504(5) . ?
C1A C4A 1.514(5) . ?
C2A C5A 1.512(5) . ?
C2A C6A 1.509(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C20A C21A 1.550(6) . ?
C20A C22A 1.509(5) . ?
C20A C23A 1.509(5) . ?
C21A C24A 1.511(5) . ?
C21A C25A 1.511(5) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 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
B1 O1 C1 106.3(3) . . ?
B1 O1 C1A 105.3(4) . . ?
B1 O2 C2 106.7(3) . . ?
B1 O2 C2A 106.8(4) . . ?
B2 O3 C7 119.0(2) . . ?
B2 O4 C20 106.7(3) . . ?
B2 O4 C20A 105.8(4) . . ?
B2 O5 C21 106.1(3) . . ?
B2 O5 C21A 105.9(4) . . ?
C7 N1 C8 115.9(2) . . ?
B1 N1 C7 119.5(2) . . ?
B1 N1 C8 124.5(2) . . ?
O1 C1 C2 102.9(3) . . ?
O1 C1 C3 110.5(4) . . ?
O1 C1 C4 107.5(3) . . ?
C3 C1 C2 115.9(4) . . ?
C3 C1 C4 108.0(4) . . ?
C4 C1 C2 111.7(4) . . ?
O2 C2 C1 102.5(3) . . ?
O2 C2 C5 107.0(4) . . ?
O2 C2 C6 109.0(4) . . ?
C5 C2 C1 111.8(4) . . ?
C6 C2 C1 117.1(4) . . ?
C6 C2 C5 108.8(5) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 N1 111.0(2) . . ?
O3 C7 H7A 109.4 . . ?
O3 C7 H7B 109.4 . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 N1 119.2(2) . . ?
C9 C8 C13 121.0(2) . . ?
C13 C8 N1 119.8(2) . . ?
C8 C9 C14 122.0(2) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C14 119.3(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C17 123.5(2) . . ?
C12 C13 C8 117.7(2) . . ?
C12 C13 C17 118.7(2) . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C16 112.0(2) . . ?
C15 C14 C9 109.9(2) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 111.8(3) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 108.0 . . ?
C13 C17 C18 109.3(2) . . ?
C13 C17 C19 112.4(2) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 111.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 102.5(3) . . ?
O4 C20 C22 108.0(4) . . ?
O4 C20 C23 106.6(4) . . ?
C22 C20 C21 115.7(4) . . ?
C22 C20 C23 110.1(5) . . ?
C23 C20 C21 113.3(4) . . ?
O5 C21 C20 102.3(3) . . ?
O5 C21 C24 109.7(4) . . ?
O5 C21 C25 107.0(3) . . ?
C24 C21 C20 115.5(4) . . ?
C24 C21 C25 109.3(5) . . ?
C25 C21 C20 112.5(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C1A C2A 102.7(5) . . ?
O1 C1A C3A 105.5(5) . . ?
O1 C1A C4A 105.7(6) . . ?
C3A C1A C2A 114.5(6) . . ?
C3A C1A C4A 112.5(7) . . ?
C4A C1A C2A 114.5(7) . . ?
O2 C2A C1A 101.5(5) . . ?
O2 C2A C5A 106.8(5) . . ?
O2 C2A C6A 106.3(5) . . ?
C5A C2A C1A 113.7(6) . . ?
C6A C2A C1A 114.5(6) . . ?
C6A C2A C5A 112.9(7) . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2A C6A H6AA 109.5 . . ?
C2A C6A H6AB 109.5 . . ?
C2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O4 C20A C21A 101.9(6) . . ?
O4 C20A C22A 104.6(6) . . ?
O4 C20A C23A 108.9(6) . . ?
C22A C20A C21A 113.4(7) . . ?
C22A C20A C23A 113.8(9) . . ?
C23A C20A C21A 113.2(7) . . ?
O5 C21A C20A 101.8(6) . . ?
O5 C21A C24A 105.5(6) . . ?
O5 C21A C25A 105.6(7) . . ?
C24A C21A C20A 116.1(8) . . ?
C25A C21A C20A 114.2(8) . . ?
C25A C21A C24A 112.0(8) . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25D 109.5 . . ?
C21A C25A H25E 109.5 . . ?
C21A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
O1 B1 O2 113.8(2) . . ?
O1 B1 N1 124.1(2) . . ?
O2 B1 N1 122.1(3) . . ?
O3 B2 O4 124.7(3) . . ?
O3 B2 O5 121.1(3) . . ?
O4 B2 O5 114.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 27.5(4) . . . . ?
O1 C1 C2 C5 -86.7(4) . . . . ?
O1 C1 C2 C6 146.7(4) . . . . ?
O1 C1A C2A O2 -30.8(6) . . . . ?
O1 C1A C2A C5A -145.1(5) . . . . ?
O1 C1A C2A C6A 83.1(6) . . . . ?
O4 C20 C21 O5 28.0(4) . . . . ?
O4 C20 C21 C24 147.1(4) . . . . ?
O4 C20 C21 C25 -86.4(4) . . . . ?
O4 C20A C21A O5 -31.8(7) . . . . ?
O4 C20A C21A C24A 82.2(7) . . . . ?
O4 C20A C21A C25A -145.1(7) . . . . ?
N1 C8 C9 C10 -176.1(2) . . . . ?
N1 C8 C9 C14 6.8(4) . . . . ?
N1 C8 C13 C12 177.6(2) . . . . ?
N1 C8 C13 C17 -5.4(4) . . . . ?
C1 O1 C1A C2A -68.3(11) . . . . ?
C1 O1 C1A C3A 171.4(16) . . . . ?
C1 O1 C1A C4A 52.0(11) . . . . ?
C1 O1 B1 O2 10.5(3) . . . . ?
C1 O1 B1 N1 -169.2(3) . . . . ?
C2 O2 C2A C1A -68.8(18) . . . . ?
C2 O2 C2A C5A 50.5(16) . . . . ?
C2 O2 C2A C6A 171(2) . . . . ?
C2 O2 B1 O1 8.3(4) . . . . ?
C2 O2 B1 N1 -172.0(3) . . . . ?
C3 C1 C2 O2 148.2(4) . . . . ?
C3 C1 C2 C5 33.9(5) . . . . ?
C3 C1 C2 C6 -92.6(6) . . . . ?
C4 C1 C2 O2 -87.5(4) . . . . ?
C4 C1 C2 C5 158.2(4) . . . . ?
C4 C1 C2 C6 31.7(5) . . . . ?
C7 O3 B2 O4 -9.1(4) . . . . ?
C7 O3 B2 O5 171.1(2) . . . . ?
C7 N1 C8 C9 74.7(3) . . . . ?
C7 N1 C8 C13 -102.9(3) . . . . ?
C7 N1 B1 O1 -178.6(2) . . . . ?
C7 N1 B1 O2 1.8(4) . . . . ?
C8 N1 C7 O3 68.3(3) . . . . ?
C8 N1 B1 O1 3.1(4) . . . . ?
C8 N1 B1 O2 -176.5(2) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C8 C9 C14 C15 104.1(3) . . . . ?
C8 C9 C14 C16 -130.9(3) . . . . ?
C8 C13 C17 C18 -109.0(3) . . . . ?
C8 C13 C17 C19 127.2(3) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C8 C13 C17 177.0(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C9 C14 C15 -73.0(3) . . . . ?
C10 C9 C14 C16 51.9(4) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C8 -1.4(4) . . . . ?
C11 C12 C13 C17 -178.5(3) . . . . ?
C12 C13 C17 C18 68.0(3) . . . . ?
C12 C13 C17 C19 -55.9(3) . . . . ?
C13 C8 C9 C10 1.5(4) . . . . ?
C13 C8 C9 C14 -175.6(2) . . . . ?
C14 C9 C10 C11 175.3(3) . . . . ?
C20 O4 C20A C21A -69.2(18) . . . . ?
C20 O4 C20A C22A 173(2) . . . . ?
C20 O4 C20A C23A 50.5(16) . . . . ?
C20 O4 B2 O3 -174.6(3) . . . . ?
C20 O4 B2 O5 5.2(4) . . . . ?
C21 O5 C21A C20A -67.9(12) . . . . ?
C21 O5 C21A C24A 170.4(18) . . . . ?
C21 O5 C21A C25A 51.6(12) . . . . ?
C21 O5 B2 O3 -166.1(3) . . . . ?
C21 O5 B2 O4 14.1(3) . . . . ?
C22 C20 C21 O5 145.2(4) . . . . ?
C22 C20 C21 C24 -95.7(6) . . . . ?
C22 C20 C21 C25 30.7(6) . . . . ?
C23 C20 C21 O5 -86.4(4) . . . . ?
C23 C20 C21 C24 32.7(6) . . . . ?
C23 C20 C21 C25 159.1(4) . . . . ?
C1A O1 C1 C2 67.6(11) . . . . ?
C1A O1 C1 C3 -56.7(11) . . . . ?
C1A O1 C1 C4 -174.4(14) . . . . ?
C1A O1 B1 O2 -14.0(4) . . . . ?
C1A O1 B1 N1 166.4(4) . . . . ?
C2A O2 C2 C1 70.2(18) . . . . ?
C2A O2 C2 C5 -172(2) . . . . ?
C2A O2 C2 C6 -54.5(17) . . . . ?
C2A O2 B1 O1 -7.1(4) . . . . ?
C2A O2 B1 N1 172.6(4) . . . . ?
C3A C1A C2A O2 83.0(6) . . . . ?
C3A C1A C2A C5A -31.2(7) . . . . ?
C3A C1A C2A C6A -163.0(6) . . . . ?
C4A C1A C2A O2 -144.9(6) . . . . ?
C4A C1A C2A C5A 100.9(7) . . . . ?
C4A C1A C2A C6A -30.9(8) . . . . ?
C20A O4 C20 C21 68.2(19) . . . . ?
C20A O4 C20 C22 -54.3(18) . . . . ?
C20A O4 C20 C23 -173(2) . . . . ?
C20A O4 B2 O3 168.8(4) . . . . ?
C20A O4 B2 O5 -11.4(4) . . . . ?
C21A O5 C21 C20 67.3(13) . . . . ?
C21A O5 C21 C24 -55.7(13) . . . . ?
C21A O5 C21 C25 -174.2(15) . . . . ?
C21A O5 B2 O3 169.5(4) . . . . ?
C21A O5 B2 O4 -10.4(4) . . . . ?
C22A C20A C21A O5 80.0(7) . . . . ?
C22A C20A C21A C24A -166.0(7) . . . . ?
C22A C20A C21A C25A -33.3(9) . . . . ?
C23A C20A C21A O5 -148.5(6) . . . . ?
C23A C20A C21A C24A -34.5(9) . . . . ?
C23A C20A C21A C25A 98.2(9) . . . . ?
B1 O1 C1_a C3_a -147.7(4) . . . . ?
B1 O1 C1 C2 -23.3(4) . . . . ?
B1 O1 C1 C4 94.7(4) . . . . ?
B1 O1 C1A C2A 27.5(5) . . . . ?
B1 O1 C1A C3A -92.8(6) . . . . ?
B1 O1 C1A C4A 147.8(6) . . . . ?
B1 O2 C2 C1 -22.1(4) . . . . ?
B1 O2 C2 C5 95.6(4) . . . . ?
B1 O2 C2 C6 -146.8(4) . . . . ?
B1 O2 C2A C1A 23.3(5) . . . . ?
B1 O2 C2A C5A 142.6(6) . . . . ?
B1 O2 C2A C6A -96.6(6) . . . . ?
B1 N1 C7 O3 -110.2(3) . . . . ?
B1 N1 C8 C9 -106.9(3) . . . . ?
B1 N1 C8 C13 75.5(4) . . . . ?
B2 O3 C7 N1 -109.7(2) . . . . ?
B2 O4 C20 C21 -20.7(4) . . . . ?
B2 O4 C20 C22 -143.2(4) . . . . ?
B2 O4 C20 C23 98.5(4) . . . . ?
B2 O4 C20A C21A 26.5(6) . . . . ?
B2 O4 C20A C22A -91.7(7) . . . . ?
B2 O4 C20A C23A 146.3(7) . . . . ?
B2 O5 C21 C20 -25.6(4) . . . . ?
B2 O5 C21 C24 -148.7(4) . . . . ?
B2 O5 C21 C25 92.8(4) . . . . ?
B2 O5 C21A C20A 25.9(6) . . . . ?
B2 O5 C21A C24A -95.7(7) . . . . ?
B2 O5 C21A C25A 145.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.819
