# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1411027'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-08-21 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H30 B2 F15 Mg N3 O3, 2.5(C7 H8)'
_chemical_formula_sum            'C56.50 H50 B2 F15 Mg N3 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1149.92

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7916(18)
_cell_length_b                   13.460(2)
_cell_length_c                   18.239(3)
_cell_angle_alpha                86.434(3)
_cell_angle_beta                 88.133(3)
_cell_angle_gamma                69.802(2)
_cell_volume                     2711.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3354
_cell_measurement_theta_min      2.1651
_cell_measurement_theta_max      22.3036
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1182

_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;

A X-ray quality crystal was selected under ambient conditions
and covered with PARATONE oil
The crystal was mounted and centered in the X-ray beam by
using a video camera.The crystal evaluation and data
collection were performed on APEX-2 CCD diffractometer
with the detector to crystal distance of 5cm. 
The initial cell constants were obtained from three series of
OMEGA scans at different starting angles. Each series consisted
of 30 frames collected at intervals of 0.3 in a 10 range about
OMEGA with the exposure time of 10 seconds per frame. The 
obtained reflections were successfully indexed by an automated
indexing routine built to APEX2 program package. The final cell 
constants were calculated from a set of strong reflections from
the actual data collection.  

The data were collected using the full sphere routine by
collecting four sets of frames with 0.3 scans in ω with an
exposure time 10 sec per frame till resolution of 0.69 Å. 
Data were truncated to the resolution with  statistically 
reasonable R~σ~.

;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15346
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_full        24.81
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
The systematic absences in the diffraction data were consistent for the
stated space group. The position of almost all non-hydrogen atoms
were found by direct methods. The remaining atoms were located in an 
alternating series of least-squares cycles on difference Fourier maps.
All non-hydrogen atoms were refined in full-matrix anisotropic approximation.
All hydrogen atoms were placed in the structure factor calculation at
idealized positions and were allowed to ride on the neighboring atoms with
relative isotropic displacement coefficients. 

Bridging hydrogen atoms belonged to Mg atoms was found objectively on
a difference Fourier map and were refined isotropically. All other expected
hydrogen atoms were placed on a calculated positions and were refined in isotropic
approximation using "riding" model. The Uiso(H) values have been set 
at 1.2  - 1.5  times the Ueq value of the carrier atom.

SQUEEZE was used to treat the diffused solvent in voids. 

Final results were tested with CHECKCIF routine and all A-warnings (if any)
were addressed on the very top of this file.
;

_reflns_number_total             9197
_reflns_number_gt                6299
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2004
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_restrained_S_all      0.730
_refine_ls_number_reflns         9197
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.2000P)²]
where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.74212(8) 0.74746(7) 0.33490(5) 0.0233(2) Uani d . . . 1 . .
B B1 0.9299(3) 0.8233(3) 0.24198(19) 0.0298(7) Uani d . . . 1 . .
H H1T 0.841(2) 0.831(2) 0.2823(15) 0.025(7) Uiso d . . . 1 . .
B B2 0.5200(3) 0.7795(2) 0.43760(17) 0.0232(6) Uani d . . . 1 . .
C C1 0.8522(3) 0.4532(2) 0.3840(2) 0.0441(9) Uani d . . . 1 . .
H H1A 0.8999 0.4762 0.346 0.066 Uiso calc U . R 1 . .
H H1B 0.8728 0.3762 0.384 0.066 Uiso calc U . R 1 . .
H H1C 0.8701 0.4724 0.4322 0.066 Uiso calc U . R 1 . .
C C2 0.7188(2) 0.5072(2) 0.36827(16) 0.0278(6) Uani d . . . 1 . .
C C3 0.6889(3) 0.4844(3) 0.29229(19) 0.0457(8) Uani d . . . 1 . .
H H3A 0.6023 0.5197 0.2836 0.069 Uiso calc U . R 1 . .
H H3B 0.71 0.4078 0.2888 0.069 Uiso calc U . R 1 . .
H H3C 0.7351 0.5111 0.2554 0.069 Uiso calc U . R 1 . .
C C4 0.6384(3) 0.4794(2) 0.4278(2) 0.0415(8) Uani d . . . 1 . .
H H4A 0.5949 0.4359 0.4082 0.05 Uiso calc U . R 1 . .
H H4B 0.6873 0.4395 0.4702 0.05 Uiso calc U . R 1 . .
C C5 0.5916(2) 0.6562(2) 0.41765(15) 0.0238(6) Uani d . . . 1 . .
C C6 0.5383(3) 0.8881(3) 0.17418(18) 0.0477(9) Uani d . . . 1 . .
H H6A 0.6245 0.8741 0.1643 0.072 Uiso calc U . R 1 . .
H H6B 0.4904 0.9408 0.1374 0.072 Uiso calc U . R 1 . .
H H6C 0.521 0.8222 0.1717 0.072 Uiso calc U . R 1 . .
C C7 0.5063(3) 0.9296(2) 0.24930(16) 0.0325(7) Uani d . . . 1 . .
C C8 0.5416(3) 1.0270(3) 0.2592(2) 0.0508(9) Uani d . . . 1 . .
H H8A 0.6293 1.0079 0.2537 0.076 Uiso calc U . R 1 . .
H H8B 0.5165 1.0529 0.3083 0.076 Uiso calc U . R 1 . .
H H8C 0.5014 1.0828 0.222 0.076 Uiso calc U . R 1 . .
C C9 0.3734(3) 0.9527(3) 0.26930(17) 0.0373(7) Uani d . . . 1 . .
H H9A 0.3281 1.0299 0.2656 0.045 Uiso calc U . R 1 . .
H H9B 0.3361 0.917 0.2365 0.045 Uiso calc U . R 1 . .
C C10 0.4887(2) 0.8467(2) 0.35846(15) 0.0246(6) Uani d . . . 1 . .
C C11 0.8896(3) 0.7517(3) 0.52749(17) 0.0363(7) Uani d . . . 1 . .
H H11A 0.9453 0.7079 0.4916 0.054 Uiso calc U . R 1 . .
H H11B 0.8468 0.7098 0.5545 0.054 Uiso calc U . R 1 . .
H H11C 0.9352 0.7759 0.562 0.054 Uiso calc U . R 1 . .
C C12 0.7986(2) 0.8472(2) 0.48768(15) 0.0269(6) Uani d . . . 1 . .
C C13 0.8595(3) 0.9149(2) 0.44432(19) 0.0388(7) Uani d . . . 1 . .
H H13A 0.9172 0.8716 0.4091 0.058 Uiso calc U . R 1 . .
H H13B 0.9024 0.9432 0.478 0.058 Uiso calc U . R 1 . .
H H13C 0.7983 0.9737 0.4179 0.058 Uiso calc U . R 1 . .
C C14 0.7021(3) 0.9115(3) 0.54066(18) 0.0376(7) Uani d . . . 1 . .
H H14A 0.7326 0.9002 0.5915 0.045 Uiso calc U . R 1 . .
H H14B 0.6759 0.9881 0.5262 0.045 Uiso calc U . R 1 . .
C C15 0.6224(2) 0.8202(2) 0.47101(15) 0.0234(6) Uani d . . . 1 . .
C C16 0.4036(2) 0.7880(2) 0.48959(15) 0.0236(6) Uani d . . . 1 . .
C C17 0.2971(3) 0.7874(2) 0.45864(17) 0.0301(6) Uani d . . . 1 . .
H H17 0.2945 0.7827 0.407 0.036 Uiso calc U . R 1 . .
C C18 0.1950(3) 0.7933(2) 0.50063(18) 0.0359(7) Uani d . . . 1 . .
H H18 0.1244 0.792 0.4776 0.043 Uiso calc U . R 1 . .
C C19 0.1956(3) 0.8010(2) 0.57541(18) 0.0343(7) Uani d . . . 1 . .
H H19 0.1249 0.8079 0.6041 0.041 Uiso calc U . R 1 . .
C C20 0.2996(3) 0.7987(2) 0.60785(17) 0.0348(7) Uani d . . . 1 . .
H H20 0.3018 0.8013 0.6597 0.042 Uiso calc U . R 1 . .
C C21 0.4021(3) 0.7924(2) 0.56578(16) 0.0317(7) Uani d . . . 1 . .
H H21 0.4731 0.7912 0.5896 0.038 Uiso calc U . R 1 . .
C C22 0.9287(3) 0.9450(2) 0.23260(16) 0.0317(7) Uani d . . . 1 . .
C C23 0.8513(3) 1.0185(3) 0.18429(18) 0.0371(7) Uani d . . . 1 . .
C C24 0.8401(3) 1.1246(3) 0.1765(2) 0.0491(9) Uani d . . . 1 . .
C C25 0.9111(3) 1.1607(3) 0.2192(2) 0.0503(10) Uani d . . . 1 . .
C C26 0.9880(3) 1.0924(3) 0.2676(2) 0.0443(9) Uani d . . . 1 . .
C C27 0.9958(3) 0.9873(3) 0.27455(17) 0.0364(7) Uani d . . . 1 . .
C C28 1.0408(2) 0.6612(2) 0.33407(16) 0.0296(6) Uani d . . . 1 . .
C C29 1.1377(3) 0.5831(2) 0.36753(17) 0.0331(7) Uani d . . . 1 . .
C C30 1.2522(3) 0.5790(3) 0.34782(18) 0.0391(8) Uani d . . . 1 . .
C C31 1.2662(3) 0.6518(3) 0.29507(19) 0.0431(8) Uani d . . . 1 . .
C C32 1.1668(3) 0.7276(3) 0.26347(17) 0.0366(7) Uani d . . . 1 . .
C C33 1.0484(2) 0.7371(2) 0.28180(16) 0.0288(6) Uani d . . . 1 . .
C C34 0.8544(3) 0.7000(2) 0.16462(16) 0.0303(7) Uani d . . . 1 . .
C C35 0.8477(3) 0.6443(2) 0.10497(18) 0.0370(7) Uani d . . . 1 . .
C C36 0.9055(3) 0.6577(3) 0.04112(17) 0.0413(8) Uani d . . . 1 . .
C C37 0.9688(3) 0.7276(3) 0.03804(17) 0.0410(8) Uani d . . . 1 . .
C C38 0.9716(3) 0.7825(3) 0.09895(17) 0.0366(7) Uani d . . . 1 . .
C C39 0.9152(2) 0.7710(2) 0.16580(16) 0.0302(7) Uani d . . . 1 . .
C C40 0.5755(5) 0.7946(5) 0.9793(3) 0.0902(16) Uani d . . . 1 . .
H H40A 0.5687 0.7954 1.033 0.135 Uiso calc U . R 1 . .
H H40B 0.6078 0.7211 0.9647 0.135 Uiso calc U . R 1 . .
H H40C 0.4954 0.8298 0.9579 0.135 Uiso calc U . R 1 . .
C C41 0.6557(4) 0.8500(3) 0.9533(2) 0.0600(11) Uani d . . . 1 . .
C C42 0.7293(3) 0.8162(3) 0.8892(2) 0.0495(9) Uani d . . . 1 . .
H H42 0.7261 0.758 0.8635 0.059 Uiso calc U . R 1 . .
C C43 0.8031(4) 0.8695(3) 0.8665(2) 0.0587(10) Uani d . . . 1 . .
H H43 0.8508 0.8467 0.8237 0.07 Uiso calc U . R 1 . .
C C44 0.8151(4) 0.9513(4) 0.8988(3) 0.0678(12) Uani d . . . 1 . .
H H44 0.8691 0.9854 0.88 0.081 Uiso calc U . R 1 . .
C C45 0.7469(4) 0.9836(4) 0.9598(2) 0.0597(10) Uani d . . . 1 . .
H H45 0.7537 1.042 0.9838 0.072 Uiso calc U . R 1 . .
C C46 0.6667(3) 0.9348(3) 0.98890(19) 0.0472(9) Uani d . . . 1 . .
H H46 0.6208 0.9591 1.0321 0.057 Uiso calc U . R 1 . .
C C47 0.4804(4) 0.3370(4) 0.2362(3) 0.0797(14) Uani d . . . 1 . .
H H47A 0.5017 0.3518 0.2848 0.12 Uiso calc U . R 1 . .
H H47B 0.5121 0.3757 0.1983 0.12 Uiso calc U . R 1 . .
H H47C 0.5157 0.2608 0.2293 0.12 Uiso calc U . R 1 . .
C C48 0.3465(3) 0.3717(3) 0.2304(2) 0.0526(9) Uani d . . . 1 . .
C C49 0.2838(4) 0.4480(3) 0.1767(2) 0.0511(9) Uani d . . . 1 . .
H H49 0.3269 0.4807 0.1443 0.061 Uiso calc U . R 1 . .
C C50 0.1620(4) 0.4760(3) 0.1701(2) 0.0590(10) Uani d . . . 1 . .
H H50 0.1213 0.5275 0.133 0.071 Uiso calc U . R 1 . .
C C51 0.0971(4) 0.4308(3) 0.2165(2) 0.0565(10) Uani d . . . 1 . .
H H51 0.0122 0.4506 0.2112 0.068 Uiso calc U . R 1 . .
C C52 0.1552(4) 0.3572(3) 0.2704(2) 0.0525(9) Uani d . . . 1 . .
H H52 0.1103 0.3264 0.3028 0.063 Uiso calc U . R 1 . .
C C53 0.2791(4) 0.3274(3) 0.2778(2) 0.0530(9) Uani d . . . 1 . .
H H53 0.3187 0.2764 0.3155 0.064 Uiso calc U . R 1 . .
F F1 0.77894(17) 0.98884(15) 0.14107(11) 0.0476(5) Uani d . . . 1 . .
F F2 0.7621(2) 1.19035(17) 0.12797(14) 0.0705(7) Uani d . . . 1 . .
F F3 0.9008(2) 1.26405(16) 0.21171(16) 0.0753(8) Uani d . . . 1 . .
F F4 1.0577(2) 1.12714(17) 0.30932(12) 0.0600(6) Uani d . . . 1 . .
F F5 1.07291(17) 0.92689(15) 0.32599(10) 0.0447(5) Uani d . . . 1 . .
F F6 1.18844(17) 0.79560(17) 0.21219(11) 0.0501(5) Uani d . . . 1 . .
F F7 1.37840(16) 0.6498(2) 0.27563(13) 0.0640(6) Uani d . . . 1 . .
F F8 1.34853(16) 0.50534(17) 0.37919(12) 0.0549(6) Uani d . . . 1 . .
F F9 1.12060(16) 0.51304(15) 0.41806(11) 0.0452(5) Uani d . . . 1 . .
F F10 0.92941(13) 0.65794(13) 0.35603(9) 0.0332(4) Uani d . . . 1 . .
F F11 0.79553(16) 0.67974(14) 0.22782(9) 0.0379(4) Uani d . . . 1 . .
F F12 0.7861(2) 0.57652(16) 0.11008(12) 0.0561(6) Uani d . . . 1 . .
F F13 0.9020(2) 0.60389(17) -0.01733(11) 0.0584(6) Uani d . . . 1 . .
F F14 1.02704(19) 0.73999(19) -0.02383(10) 0.0587(6) Uani d . . . 1 . .
F F15 1.03319(18) 0.84974(17) 0.09159(10) 0.0510(5) Uani d . . . 1 . .
N N1 0.68340(19) 0.62416(17) 0.37387(13) 0.0249(5) Uani d . . . 1 . .
N N2 0.56667(19) 0.84767(17) 0.30749(12) 0.0250(5) Uani d . . . 1 . .
N N3 0.72514(19) 0.80890(17) 0.43937(12) 0.0229(5) Uani d . . . 1 . .
O O1 0.55393(17) 0.58075(14) 0.44961(11) 0.0308(5) Uani d . . . 1 . .
O O2 0.37450(16) 0.91047(15) 0.34476(10) 0.0307(5) Uani d . . . 1 . .
O O3 0.60315(17) 0.87095(16) 0.53431(11) 0.0320(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N1 . 2.087(2) ?
Mg1 N2 . 2.099(2) ?
Mg1 N3 . 2.100(2) ?
Mg1 F10 . 2.1535(18) ?
Mg1 F11 . 2.1880(19) ?
Mg1 C5 . 2.835(3) ?
Mg1 C10 . 2.851(3) ?
Mg1 C15 . 2.869(3) ?
Mg1 H1T . 2.06(3) ?
B1 C22 . 1.631(4) ?
B1 C33 . 1.634(4) ?
B1 C39 . 1.637(5) ?
B1 H1T . 1.24(3) ?
B2 C16 . 1.618(4) ?
B2 C15 . 1.636(4) ?
B2 C10 . 1.637(4) ?
B2 C5 . 1.639(4) ?
C1 C2 . 1.517(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.492(3) ?
C2 C3 . 1.516(4) ?
C2 C4 . 1.532(4) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 O1 . 1.454(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 N1 . 1.288(3) ?
C5 O1 . 1.338(3) ?
C6 C7 . 1.499(4) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 N2 . 1.486(4) ?
C7 C9 . 1.525(4) ?
C7 C8 . 1.528(5) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 O2 . 1.454(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 N2 . 1.289(3) ?
C10 O2 . 1.345(3) ?
C11 C12 . 1.520(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N3 . 1.485(3) ?
C12 C13 . 1.516(4) ?
C12 C14 . 1.527(4) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 O3 . 1.459(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 N3 . 1.289(3) ?
C15 O3 . 1.351(3) ?
C16 C21 . 1.394(4) ?
C16 C17 . 1.397(4) ?
C17 C18 . 1.387(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.375(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.369(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.391(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.381(5) ?
C22 C27 . 1.393(4) ?
C23 F1 . 1.352(4) ?
C23 C24 . 1.387(5) ?
C24 F2 . 1.344(4) ?
C24 C25 . 1.383(6) ?
C25 F3 . 1.352(4) ?
C25 C26 . 1.350(6) ?
C26 F4 . 1.350(4) ?
C26 C27 . 1.383(5) ?
C27 F5 . 1.349(4) ?
C28 F10 . 1.375(3) ?
C28 C33 . 1.377(4) ?
C28 C29 . 1.385(4) ?
C29 F9 . 1.338(4) ?
C29 C30 . 1.369(4) ?
C30 F8 . 1.340(4) ?
C30 C31 . 1.378(5) ?
C31 F7 . 1.349(4) ?
C31 C32 . 1.376(5) ?
C32 F6 . 1.348(4) ?
C32 C33 . 1.389(4) ?
C34 C35 . 1.378(4) ?
C34 C39 . 1.380(4) ?
C34 F11 . 1.387(3) ?
C35 F12 . 1.346(4) ?
C35 C36 . 1.364(5) ?
C36 F13 . 1.335(4) ?
C36 C37 . 1.386(5) ?
C37 F14 . 1.333(4) ?
C37 C38 . 1.379(5) ?
C38 F15 . 1.340(4) ?
C38 C39 . 1.396(4) ?
C40 C41 . 1.445(6) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C46 . 1.394(5) ?
C41 C42 . 1.433(6) ?
C42 C43 . 1.347(6) ?
C42 H42 . 0.95 ?
C43 C44 . 1.332(6) ?
C43 H43 . 0.95 ?
C44 C45 . 1.353(6) ?
C44 H44 . 0.95 ?
C45 C46 . 1.400(5) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
C47 C48 . 1.489(6) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 C53 . 1.398(6) ?
C48 C49 . 1.400(5) ?
C49 C50 . 1.361(6) ?
C49 H49 . 0.95 ?
C50 C51 . 1.373(6) ?
C50 H50 . 0.95 ?
C51 C52 . 1.367(5) ?
C51 H51 . 0.95 ?
C52 C53 . 1.384(5) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mg1 N2 . . 92.93(9) ?
N1 Mg1 N3 . . 92.23(9) ?
N2 Mg1 N3 . . 91.28(9) ?
N1 Mg1 F10 . . 93.62(8) ?
N2 Mg1 F10 . . 173.33(9) ?
N3 Mg1 F10 . . 89.73(8) ?
N1 Mg1 F11 . . 92.94(8) ?
N2 Mg1 F11 . . 97.82(9) ?
N3 Mg1 F11 . . 169.28(8) ?
F10 Mg1 F11 . . 80.58(7) ?
N1 Mg1 C5 . . 24.89(8) ?
N2 Mg1 C5 . . 76.37(8) ?
N3 Mg1 C5 . . 74.36(8) ?
F10 Mg1 C5 . . 110.24(8) ?
F11 Mg1 C5 . . 113.23(8) ?
N1 Mg1 C10 . . 75.53(8) ?
N2 Mg1 C10 . . 24.70(8) ?
N3 Mg1 C10 . . 74.82(8) ?
F10 Mg1 C10 . . 160.51(8) ?
F11 Mg1 C10 . . 115.59(8) ?
C5 Mg1 C10 . . 54.62(8) ?
N1 Mg1 C15 . . 76.58(8) ?
N2 Mg1 C15 . . 73.84(8) ?
N3 Mg1 C15 . . 24.32(8) ?
F10 Mg1 C15 . . 108.97(8) ?
F11 Mg1 C15 . . 166.01(8) ?
C5 Mg1 C15 . . 54.39(8) ?
C10 Mg1 C15 . . 53.19(8) ?
N1 Mg1 H1T . . 162.3(8) ?
N2 Mg1 H1T . . 100.0(8) ?
N3 Mg1 H1T . . 99.5(8) ?
F10 Mg1 H1T . . 73.4(8) ?
F11 Mg1 H1T . . 73.4(8) ?
C5 Mg1 H1T . . 172.6(8) ?
C10 Mg1 H1T . . 120.3(8) ?
C15 Mg1 H1T . . 118.6(8) ?
C22 B1 C33 . . 116.0(2) ?
C22 B1 C39 . . 115.3(2) ?
C33 B1 C39 . . 105.2(2) ?
C22 B1 H1T . . 103.1(13) ?
C33 B1 H1T . . 107.8(13) ?
C39 B1 H1T . . 109.0(13) ?
C16 B2 C15 . . 116.5(2) ?
C16 B2 C10 . . 114.7(2) ?
C15 B2 C10 . . 103.0(2) ?
C16 B2 C5 . . 110.6(2) ?
C15 B2 C5 . . 105.5(2) ?
C10 B2 C5 . . 105.5(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 109.2(2) ?
N1 C2 C1 . . 110.3(2) ?
C3 C2 C1 . . 111.0(3) ?
N1 C2 C4 . . 101.6(2) ?
C3 C2 C4 . . 112.0(3) ?
C1 C2 C4 . . 112.3(3) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O1 C4 C2 . . 105.1(2) ?
O1 C4 H4A . . 110.7 ?
C2 C4 H4A . . 110.7 ?
O1 C4 H4B . . 110.7 ?
C2 C4 H4B . . 110.7 ?
H4A C4 H4B . . 108.8 ?
N1 C5 O1 . . 116.0(2) ?
N1 C5 B2 . . 125.7(2) ?
O1 C5 B2 . . 118.3(2) ?
N1 C5 Mg1 . . 42.99(13) ?
O1 C5 Mg1 . . 158.62(18) ?
B2 C5 Mg1 . . 82.78(15) ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N2 C7 C6 . . 111.4(2) ?
N2 C7 C9 . . 101.4(2) ?
C6 C7 C9 . . 112.8(3) ?
N2 C7 C8 . . 108.0(2) ?
C6 C7 C8 . . 112.2(3) ?
C9 C7 C8 . . 110.4(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 C7 . . 104.6(2) ?
O2 C9 H9A . . 110.8 ?
C7 C9 H9A . . 110.8 ?
O2 C9 H9B . . 110.8 ?
C7 C9 H9B . . 110.8 ?
H9A C9 H9B . . 108.9 ?
N2 C10 O2 . . 115.4(2) ?
N2 C10 B2 . . 125.1(2) ?
O2 C10 B2 . . 119.4(2) ?
N2 C10 Mg1 . . 42.88(13) ?
O2 C10 Mg1 . . 158.31(19) ?
B2 C10 Mg1 . . 82.27(14) ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C12 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C13 . . 111.3(2) ?
N3 C12 C11 . . 108.5(2) ?
C13 C12 C11 . . 112.0(2) ?
N3 C12 C14 . . 101.2(2) ?
C13 C12 C14 . . 112.1(2) ?
C11 C12 C14 . . 111.1(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O3 C14 C12 . . 104.0(2) ?
O3 C14 H14A . . 111.0 ?
C12 C14 H14A . . 111.0 ?
O3 C14 H14B . . 111.0 ?
C12 C14 H14B . . 111.0 ?
H14A C14 H14B . . 109.0 ?
N3 C15 O3 . . 114.9(2) ?
N3 C15 B2 . . 123.7(2) ?
O3 C15 B2 . . 121.4(2) ?
N3 C15 Mg1 . . 42.16(13) ?
O3 C15 Mg1 . . 156.34(18) ?
B2 C15 Mg1 . . 81.70(14) ?
C21 C16 C17 . . 115.8(2) ?
C21 C16 B2 . . 124.3(2) ?
C17 C16 B2 . . 119.8(2) ?
C18 C17 C16 . . 122.3(3) ?
C18 C17 H17 . . 118.8 ?
C16 C17 H17 . . 118.8 ?
C19 C18 C17 . . 120.2(3) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C18 . . 119.0(3) ?
C20 C19 H19 . . 120.5 ?
C18 C19 H19 . . 120.5 ?
C19 C20 C21 . . 120.8(3) ?
C19 C20 H20 . . 119.6 ?
C21 C20 H20 . . 119.6 ?
C20 C21 C16 . . 121.8(3) ?
C20 C21 H21 . . 119.1 ?
C16 C21 H21 . . 119.1 ?
C23 C22 C27 . . 113.7(3) ?
C23 C22 B1 . . 121.2(3) ?
C27 C22 B1 . . 125.0(3) ?
F1 C23 C22 . . 120.1(3) ?
F1 C23 C24 . . 115.5(3) ?
C22 C23 C24 . . 124.5(3) ?
F2 C24 C25 . . 121.1(3) ?
F2 C24 C23 . . 120.2(4) ?
C25 C24 C23 . . 118.7(3) ?
F3 C25 C26 . . 121.7(4) ?
F3 C25 C24 . . 119.0(4) ?
C26 C25 C24 . . 119.3(3) ?
F4 C26 C25 . . 119.6(3) ?
F4 C26 C27 . . 120.0(3) ?
C25 C26 C27 . . 120.4(3) ?
F5 C27 C26 . . 115.5(3) ?
F5 C27 C22 . . 121.2(3) ?
C26 C27 C22 . . 123.4(3) ?
F10 C28 C33 . . 119.7(3) ?
F10 C28 C29 . . 114.5(3) ?
C33 C28 C29 . . 125.8(3) ?
F9 C29 C30 . . 120.4(3) ?
F9 C29 C28 . . 121.2(3) ?
C30 C29 C28 . . 118.5(3) ?
F8 C30 C29 . . 120.5(3) ?
F8 C30 C31 . . 120.8(3) ?
C29 C30 C31 . . 118.7(3) ?
F7 C31 C32 . . 120.1(3) ?
F7 C31 C30 . . 119.5(3) ?
C32 C31 C30 . . 120.4(3) ?
F6 C32 C31 . . 116.7(3) ?
F6 C32 C33 . . 119.6(3) ?
C31 C32 C33 . . 123.7(3) ?
C28 C33 C32 . . 112.9(3) ?
C28 C33 B1 . . 122.9(2) ?
C32 C33 B1 . . 124.1(3) ?
C35 C34 C39 . . 125.3(3) ?
C35 C34 F11 . . 115.5(3) ?
C39 C34 F11 . . 119.2(3) ?
F12 C35 C36 . . 120.5(3) ?
F12 C35 C34 . . 120.3(3) ?
C36 C35 C34 . . 119.2(3) ?
F13 C36 C35 . . 120.7(3) ?
F13 C36 C37 . . 120.5(3) ?
C35 C36 C37 . . 118.9(3) ?
F14 C37 C38 . . 121.0(3) ?
F14 C37 C36 . . 119.3(3) ?
C38 C37 C36 . . 119.7(3) ?
F15 C38 C37 . . 116.4(3) ?
F15 C38 C39 . . 119.9(3) ?
C37 C38 C39 . . 123.7(3) ?
C34 C39 C38 . . 113.1(3) ?
C34 C39 B1 . . 121.4(3) ?
C38 C39 B1 . . 125.2(3) ?
C41 C40 H40A . . 109.5 ?
C41 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C41 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C46 C41 C42 . . 117.8(4) ?
C46 C41 C40 . . 122.7(4) ?
C42 C41 C40 . . 119.5(4) ?
C43 C42 C41 . . 118.0(4) ?
C43 C42 H42 . . 121.0 ?
C41 C42 H42 . . 121.0 ?
C44 C43 C42 . . 125.8(4) ?
C44 C43 H43 . . 117.1 ?
C42 C43 H43 . . 117.1 ?
C43 C44 C45 . . 117.0(4) ?
C43 C44 H44 . . 121.5 ?
C45 C44 H44 . . 121.5 ?
C44 C45 C46 . . 122.8(4) ?
C44 C45 H45 . . 118.6 ?
C46 C45 H45 . . 118.6 ?
C41 C46 C45 . . 118.7(4) ?
C41 C46 H46 . . 120.7 ?
C45 C46 H46 . . 120.7 ?
C48 C47 H47A . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C48 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C53 C48 C49 . . 117.6(3) ?
C53 C48 C47 . . 120.9(4) ?
C49 C48 C47 . . 121.5(4) ?
C50 C49 C48 . . 120.9(4) ?
C50 C49 H49 . . 119.5 ?
C48 C49 H49 . . 119.5 ?
C49 C50 C51 . . 120.8(4) ?
C49 C50 H50 . . 119.6 ?
C51 C50 H50 . . 119.6 ?
C52 C51 C50 . . 119.8(4) ?
C52 C51 H51 . . 120.1 ?
C50 C51 H51 . . 120.1 ?
C51 C52 C53 . . 120.3(4) ?
C51 C52 H52 . . 119.8 ?
C53 C52 H52 . . 119.8 ?
C52 C53 C48 . . 120.5(4) ?
C52 C53 H53 . . 119.7 ?
C48 C53 H53 . . 119.7 ?
C28 F10 Mg1 . . 137.94(17) ?
C34 F11 Mg1 . . 137.72(16) ?
C5 N1 C2 . . 109.1(2) ?
C5 N1 Mg1 . . 112.12(18) ?
C2 N1 Mg1 . . 138.78(17) ?
C10 N2 C7 . . 108.8(2) ?
C10 N2 Mg1 . . 112.42(18) ?
C7 N2 Mg1 . . 138.33(17) ?
C15 N3 C12 . . 109.0(2) ?
C15 N3 Mg1 . . 113.52(18) ?
C12 N3 Mg1 . . 137.43(17) ?
C5 O1 C4 . . 107.1(2) ?
C10 O2 C9 . . 106.6(2) ?
C15 O3 C14 . . 106.5(2) ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 238 53 ' '
_platon_squeeze_details          
;
SQUEEZE (PLATON, A.Spek) was used to treat diffuse solvent and anion 
 contributions.  Total electron count found = 53/unit cell.  calculated for
 one toluene molecule (the only solvent for crystallization used) = 50/unit
 cell.  The intensive  properties (density, F(000), etc.) reflect these
 contributions.
;


