# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_k13msh29

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H50 B Ca F15 N2 O'
_chemical_formula_weight         1042.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   12.5666(1)
_cell_length_b                   19.7682(2)
_cell_length_c                   20.4056(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.382(1)
_cell_angle_gamma                90.00
_cell_volume                     4837.65(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    60782
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66696
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11065
_reflns_number_gt                8333
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Carbons C32 and C33 in the THF ligand are disordered over two sites 
in an 80:20 ratio. The minor fractional-occupancy carbons 
have been anisotropically refined subject to C-C distance and ADP 
restraints, in order to assist convergence. H1 (attached to B1) was
located and refined freely.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+1.9719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11065
_refine_ls_number_parameters     672
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca -0.03911(3) 0.101206(15) 0.713830(16) 0.02254(8) Uani 1 1 d . . .
F1 F 0.03212(8) 0.18277(5) 0.64686(5) 0.0312(2) Uani 1 1 d . . .
F2 F 0.02433(9) 0.28634(5) 0.56293(6) 0.0426(3) Uani 1 1 d . . .
F3 F 0.19095(10) 0.30668(5) 0.50408(6) 0.0462(3) Uani 1 1 d . . .
F4 F 0.36365(9) 0.21787(6) 0.52989(6) 0.0429(3) Uani 1 1 d . . .
F5 F 0.37209(8) 0.11185(5) 0.61305(5) 0.0379(2) Uani 1 1 d . . .
F6 F 0.39000(9) 0.18825(5) 0.74192(6) 0.0446(3) Uani 1 1 d . . .
F7 F 0.57122(10) 0.17622(6) 0.84803(6) 0.0540(3) Uani 1 1 d . . .
F8 F 0.61674(9) 0.05949(6) 0.92137(5) 0.0437(3) Uani 1 1 d . . .
F9 F 0.47600(9) -0.04802(5) 0.88244(6) 0.0447(3) Uani 1 1 d . . .
F10 F 0.29285(8) -0.03779(5) 0.77533(5) 0.0352(2) Uani 1 1 d . . .
F11 F 0.36425(7) -0.02567(5) 0.65452(5) 0.0327(2) Uani 1 1 d . . .
F12 F 0.29723(8) -0.12739(5) 0.56689(5) 0.0356(2) Uani 1 1 d . . .
F13 F 0.07630(9) -0.15003(5) 0.50474(5) 0.0402(3) Uani 1 1 d . . .
F14 F -0.07750(8) -0.06655(5) 0.53229(5) 0.0355(2) Uani 1 1 d . . .
F15 F -0.01290(7) 0.03813(5) 0.61785(5) 0.0292(2) Uani 1 1 d . . .
O1 O -0.19407(10) 0.16994(6) 0.66416(6) 0.0350(3) Uani 1 1 d . C .
N1 N -0.00388(11) 0.12831(7) 0.82828(7) 0.0263(3) Uani 1 1 d . . .
N2 N -0.12801(11) 0.01037(6) 0.74693(7) 0.0241(3) Uani 1 1 d . . .
C1 C -0.07606(14) 0.11665(8) 0.86290(8) 0.0284(4) Uani 1 1 d . . .
C2 C -0.06567(17) 0.15194(10) 0.93044(9) 0.0391(4) Uani 1 1 d . . .
H2A H -0.1355 0.1756 0.9276 0.059 Uiso 1 1 calc R . .
H2B H -0.0044 0.1847 0.9400 0.059 Uiso 1 1 calc R . .
H2C H -0.0504 0.1184 0.9675 0.059 Uiso 1 1 calc R . .
C3 C -0.16611(14) 0.07165(9) 0.84062(9) 0.0301(4) Uani 1 1 d . . .
H3 H -0.2230 0.0775 0.8620 0.036 Uiso 1 1 calc R . .
C4 C -0.18566(14) 0.01926(8) 0.79165(8) 0.0272(3) Uani 1 1 d . . .
C5 C -0.27843(15) -0.02980(9) 0.79259(10) 0.0363(4) Uani 1 1 d . . .
H5A H -0.2978 -0.0241 0.8354 0.055 Uiso 1 1 calc R . .
H5B H -0.2531 -0.0763 0.7897 0.055 Uiso 1 1 calc R . .
H5C H -0.3441 -0.0206 0.7534 0.055 Uiso 1 1 calc R . .
C6 C 0.10114(14) 0.16124(8) 0.85838(8) 0.0296(4) Uani 1 1 d . . .
C7 C 0.18729(15) 0.12831(9) 0.90880(9) 0.0353(4) Uani 1 1 d . . .
C8 C 0.17004(16) 0.06218(10) 0.94223(9) 0.0385(4) Uani 1 1 d . . .
H8 H 0.0904 0.0483 0.9222 0.046 Uiso 1 1 calc R . .
C9 C 0.24405(17) 0.00575(10) 0.92839(10) 0.0431(5) Uani 1 1 d . . .
H9A H 0.2292 -0.0364 0.9493 0.065 Uiso 1 1 calc R . .
H9B H 0.3226 0.0182 0.9482 0.065 Uiso 1 1 calc R . .
H9C H 0.2277 -0.0006 0.8787 0.065 Uiso 1 1 calc R . .
C10 C 0.1934(2) 0.07073(13) 1.02013(10) 0.0573(6) Uani 1 1 d . . .
H10A H 0.1754 0.0286 1.0398 0.086 Uiso 1 1 calc R . .
H10B H 0.1474 0.1075 1.0291 0.086 Uiso 1 1 calc R . .
H10C H 0.2724 0.0815 1.0412 0.086 Uiso 1 1 calc R . .
C11 C 0.29329(17) 0.15752(11) 0.92807(11) 0.0471(5) Uani 1 1 d . . .
H11 H 0.3516 0.1363 0.9627 0.056 Uiso 1 1 calc R . .
C12 C 0.31541(18) 0.21591(11) 0.89838(13) 0.0534(6) Uani 1 1 d . . .
H12 H 0.3889 0.2338 0.9110 0.064 Uiso 1 1 calc R . .
C13 C 0.23018(18) 0.24856(10) 0.85000(12) 0.0462(5) Uani 1 1 d . . .
H13 H 0.2460 0.2892 0.8299 0.055 Uiso 1 1 calc R . .
C14 C 0.12175(16) 0.22345(9) 0.82991(9) 0.0343(4) Uani 1 1 d . . .
C15 C 0.02635(17) 0.26398(9) 0.78232(10) 0.0405(4) Uani 1 1 d . . .
H15 H -0.0225 0.2313 0.7494 0.049 Uiso 1 1 calc R . .
C16 C 0.0634(2) 0.31779(11) 0.73951(12) 0.0608(6) Uani 1 1 d . . .
H16A H -0.0020 0.3352 0.7041 0.091 Uiso 1 1 calc R . .
H16B H 0.1153 0.2975 0.7176 0.091 Uiso 1 1 calc R . .
H16C H 0.1004 0.3550 0.7695 0.091 Uiso 1 1 calc R . .
C17 C -0.04500(19) 0.29704(10) 0.82257(11) 0.0493(5) Uani 1 1 d . . .
H17A H -0.1042 0.3239 0.7912 0.074 Uiso 1 1 calc R . .
H17B H 0.0019 0.3265 0.8582 0.074 Uiso 1 1 calc R . .
H17C H -0.0783 0.2619 0.8440 0.074 Uiso 1 1 calc R . .
C18 C -0.14411(13) -0.05167(8) 0.70793(8) 0.0242(3) Uani 1 1 d . . .
C19 C -0.23236(13) -0.05863(8) 0.64662(8) 0.0264(3) Uani 1 1 d . . .
C20 C -0.31366(13) -0.00141(8) 0.61746(9) 0.0289(4) Uani 1 1 d . . .
H20 H -0.3002 0.0353 0.6528 0.035 Uiso 1 1 calc R . .
C21 C -0.43513(15) -0.02385(10) 0.60150(11) 0.0421(5) Uani 1 1 d . . .
H21A H -0.4841 0.0157 0.5888 0.063 Uiso 1 1 calc R . .
H21B H -0.4464 -0.0455 0.6421 0.063 Uiso 1 1 calc R . .
H21C H -0.4528 -0.0561 0.5633 0.063 Uiso 1 1 calc R . .
C22 C -0.29462(15) 0.02814(10) 0.55301(10) 0.0372(4) Uani 1 1 d . . .
H22A H -0.3476 0.0651 0.5356 0.056 Uiso 1 1 calc R . .
H22B H -0.3057 -0.0072 0.5179 0.056 Uiso 1 1 calc R . .
H22C H -0.2183 0.0456 0.5640 0.056 Uiso 1 1 calc R . .
C23 C -0.24410(15) -0.11953(9) 0.61105(9) 0.0331(4) Uani 1 1 d . . .
H23 H -0.3041 -0.1249 0.5701 0.040 Uiso 1 1 calc R . .
C24 C -0.17046(16) -0.17235(9) 0.63402(10) 0.0368(4) Uani 1 1 d . . .
H24 H -0.1807 -0.2139 0.6095 0.044 Uiso 1 1 calc R . .
C25 C -0.08154(15) -0.16432(9) 0.69311(9) 0.0338(4) Uani 1 1 d . . .
H25 H -0.0301 -0.2004 0.7081 0.041 Uiso 1 1 calc R . .
C26 C -0.06587(14) -0.10458(8) 0.73107(8) 0.0276(3) Uani 1 1 d . . .
C27 C 0.03218(14) -0.09671(8) 0.79580(9) 0.0308(4) Uani 1 1 d . . .
H27 H 0.0591 -0.0490 0.7971 0.037 Uiso 1 1 calc R . .
C28 C -0.00244(19) -0.10832(11) 0.86093(10) 0.0480(5) Uani 1 1 d . . .
H28A H 0.0632 -0.1047 0.9014 0.072 Uiso 1 1 calc R . .
H28B H -0.0351 -0.1535 0.8594 0.072 Uiso 1 1 calc R . .
H28C H -0.0575 -0.0742 0.8636 0.072 Uiso 1 1 calc R . .
C29 C 0.13056(16) -0.14312(9) 0.79746(11) 0.0407(4) Uani 1 1 d . . .
H29A H 0.1950 -0.1306 0.8363 0.061 Uiso 1 1 calc R . .
H29B H 0.1497 -0.1383 0.7545 0.061 Uiso 1 1 calc R . .
H29C H 0.1099 -0.1902 0.8027 0.061 Uiso 1 1 calc R . .
C31 C -0.22473(17) 0.21124(11) 0.60247(11) 0.0456(5) Uani 1 1 d D . .
H31A H -0.2055 0.1878 0.5647 0.055 Uiso 1 1 calc R A 1
H31B H -0.1848 0.2550 0.6111 0.055 Uiso 1 1 calc R A 1
C34 C -0.27541(17) 0.18421(12) 0.69985(11) 0.0480(5) Uani 1 1 d D . .
H34A H -0.2560 0.2261 0.7275 0.058 Uiso 1 1 calc R B 1
H34B H -0.2805 0.1463 0.7305 0.058 Uiso 1 1 calc R B 1
C35 C 0.20542(13) 0.14303(8) 0.63636(8) 0.0231(3) Uani 1 1 d . . .
C36 C 0.11965(13) 0.18941(8) 0.61951(8) 0.0249(3) Uani 1 1 d . . .
C37 C 0.11181(14) 0.24401(8) 0.57606(9) 0.0300(4) Uani 1 1 d . . .
C38 C 0.19474(15) 0.25392(8) 0.54619(9) 0.0320(4) Uani 1 1 d . . .
C39 C 0.28206(14) 0.20857(9) 0.55920(8) 0.0311(4) Uani 1 1 d . . .
C40 C 0.28476(13) 0.15473(8) 0.60245(8) 0.0277(3) Uani 1 1 d . . .
C41 C 0.33197(13) 0.07490(8) 0.75106(8) 0.0239(3) Uani 1 1 d . . .
C42 C 0.40675(14) 0.12741(8) 0.77370(9) 0.0302(4) Uani 1 1 d . . .
C43 C 0.50226(15) 0.12290(9) 0.82951(9) 0.0337(4) Uani 1 1 d . . .
C44 C 0.52545(14) 0.06424(9) 0.86642(9) 0.0321(4) Uani 1 1 d . . .
C45 C 0.45459(14) 0.01027(8) 0.84667(9) 0.0307(4) Uani 1 1 d . . .
C46 C 0.36082(13) 0.01677(8) 0.79074(8) 0.0266(3) Uani 1 1 d . . .
C47 C 0.17958(13) 0.01129(8) 0.64153(8) 0.0230(3) Uani 1 1 d . . .
C48 C 0.25343(13) -0.03348(8) 0.62575(8) 0.0252(3) Uani 1 1 d . . .
C49 C 0.22093(14) -0.08732(8) 0.58112(8) 0.0277(3) Uani 1 1 d . . .
C50 C 0.10939(15) -0.09884(8) 0.54989(8) 0.0293(4) Uani 1 1 d . . .
C51 C 0.03148(13) -0.05699(8) 0.56359(8) 0.0268(3) Uani 1 1 d . . .
C52 C 0.06935(13) -0.00389(8) 0.60839(8) 0.0238(3) Uani 1 1 d . . .
C32 C -0.3497(3) 0.2224(2) 0.5839(2) 0.0547(10) Uani 0.80 1 d PD C 1
H32A H -0.3888 0.1992 0.5404 0.066 Uiso 0.80 1 calc PR C 1
H32B H -0.3677 0.2713 0.5789 0.066 Uiso 0.80 1 calc PR C 1
C33 C -0.3826(2) 0.19263(16) 0.64315(17) 0.0502(7) Uani 0.80 1 d PD C 1
H33A H -0.4338 0.2234 0.6574 0.060 Uiso 0.80 1 calc PR C 1
H33B H -0.4201 0.1484 0.6302 0.060 Uiso 0.80 1 calc PR C 1
B1 B 0.21409(15) 0.07937(9) 0.68930(9) 0.0230(4) Uani 1 1 d . . .
C33A C -0.3545(12) 0.2319(7) 0.6630(6) 0.063(3) Uani 0.20 1 d PDU C 2
H33C H -0.4306 0.2125 0.6506 0.076 Uiso 0.20 1 calc PR C 2
H33D H -0.3525 0.2731 0.6909 0.076 Uiso 0.20 1 calc PR C 2
C32A C -0.3251(13) 0.2464(9) 0.6059(9) 0.063(5) Uani 0.20 1 d PDU C 2
H32C H -0.3128 0.2958 0.6043 0.076 Uiso 0.20 1 calc PR C 2
H32D H -0.3876 0.2343 0.5650 0.076 Uiso 0.20 1 calc PR C 2
H1 H 0.1478(13) 0.0866(8) 0.7180(8) 0.021(4) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.3065(13) . ?
Ca1 N2 2.3194(13) . ?
Ca1 O1 2.3423(12) . ?
Ca1 F15 2.4259(9) . ?
Ca1 F1 2.4493(9) . ?
Ca1 C6 3.1794(17) . ?
Ca1 C4 3.2070(16) . ?
Ca1 C1 3.2258(16) . ?
Ca1 H1 2.343(16) . ?
F1 C36 1.3804(18) . ?
F2 C37 1.3435(19) . ?
F3 C38 1.3431(19) . ?
F4 C39 1.3451(19) . ?
F5 C40 1.3521(19) . ?
F6 C42 1.3527(19) . ?
F7 C43 1.345(2) . ?
F8 C44 1.3467(19) . ?
F9 C45 1.3475(19) . ?
F10 C46 1.3532(18) . ?
F11 C48 1.3488(18) . ?
F12 C49 1.3406(18) . ?
F13 C50 1.3480(18) . ?
F14 C51 1.3405(18) . ?
F15 C52 1.3836(17) . ?
O1 C34 1.449(2) . ?
O1 C31 1.452(2) . ?
N1 C1 1.326(2) . ?
N1 C6 1.435(2) . ?
N2 C4 1.336(2) . ?
N2 C18 1.443(2) . ?
C1 C3 1.404(2) . ?
C1 C2 1.515(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.409(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.521(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.410(3) . ?
C6 C14 1.417(2) . ?
C7 C11 1.396(3) . ?
C7 C8 1.520(3) . ?
C8 C9 1.532(3) . ?
C8 C10 1.537(3) . ?
C8 H8 1.0000 . ?
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 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.525(3) . ?
C15 C17 1.532(3) . ?
C15 C16 1.534(3) . ?
C15 H15 1.0000 . ?
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 1.409(2) . ?
C18 C26 1.416(2) . ?
C19 C23 1.391(2) . ?
C19 C20 1.521(2) . ?
C20 C22 1.522(2) . ?
C20 C21 1.528(2) . ?
C20 H20 1.0000 . ?
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 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.521(2) . ?
C27 C29 1.532(2) . ?
C27 C28 1.534(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32A 1.461(12) . ?
C31 C32 1.517(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 C33A 1.412(10) . ?
C34 C33 1.500(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.378(2) . ?
C35 C40 1.392(2) . ?
C35 B1 1.641(2) . ?
C36 C37 1.382(2) . ?
C37 C38 1.369(2) . ?
C38 C39 1.380(3) . ?
C39 C40 1.377(2) . ?
C41 C42 1.384(2) . ?
C41 C46 1.390(2) . ?
C41 B1 1.635(2) . ?
C42 C43 1.389(2) . ?
C43 C44 1.366(2) . ?
C44 C45 1.371(2) . ?
C45 C46 1.380(2) . ?
C47 C52 1.381(2) . ?
C47 C48 1.388(2) . ?
C47 B1 1.642(2) . ?
C48 C49 1.381(2) . ?
C49 C50 1.374(2) . ?
C50 C51 1.373(2) . ?
C51 C52 1.380(2) . ?
C32 C33 1.510(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
B1 H1 1.161(16) . ?
C33A C32A 1.36(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ca1 N2 81.28(5) . . ?
N1 Ca1 O1 100.76(5) . . ?
N2 Ca1 O1 99.48(5) . . ?
N1 Ca1 F15 154.91(4) . . ?
N2 Ca1 F15 91.75(4) . . ?
O1 Ca1 F15 104.16(4) . . ?
N1 Ca1 F1 114.86(4) . . ?
N2 Ca1 F1 163.78(4) . . ?
O1 Ca1 F1 76.81(4) . . ?
F15 Ca1 F1 74.19(3) . . ?
N1 Ca1 C6 24.27(4) . . ?
N2 Ca1 C6 101.57(5) . . ?
O1 Ca1 C6 110.10(5) . . ?
F15 Ca1 C6 140.31(4) . . ?
F1 Ca1 C6 94.48(4) . . ?
N1 Ca1 C4 65.22(5) . . ?
N2 Ca1 C4 21.08(4) . . ?
O1 Ca1 C4 88.92(4) . . ?
F15 Ca1 C4 112.13(4) . . ?
F1 Ca1 C4 165.56(4) . . ?
C6 Ca1 C4 88.30(4) . . ?
N1 Ca1 C1 20.17(5) . . ?
N2 Ca1 C1 65.24(4) . . ?
O1 Ca1 C1 91.03(4) . . ?
F15 Ca1 C1 154.49(4) . . ?
F1 Ca1 C1 130.04(4) . . ?
C6 Ca1 C1 44.43(4) . . ?
C4 Ca1 C1 46.77(4) . . ?
N1 Ca1 H1 96.0(4) . . ?
N2 Ca1 H1 117.3(4) . . ?
O1 Ca1 H1 141.4(4) . . ?
F15 Ca1 H1 65.8(4) . . ?
F1 Ca1 H1 64.6(4) . . ?
C6 Ca1 H1 75.0(4) . . ?
C4 Ca1 H1 129.6(4) . . ?
C1 Ca1 H1 113.8(4) . . ?
C36 F1 Ca1 139.14(9) . . ?
C52 F15 Ca1 135.10(9) . . ?
C34 O1 C31 106.37(14) . . ?
C34 O1 Ca1 121.03(11) . . ?
C31 O1 Ca1 132.23(11) . . ?
C1 N1 C6 122.62(14) . . ?
C1 N1 Ca1 122.97(11) . . ?
C6 N1 Ca1 114.37(10) . . ?
C4 N2 C18 118.26(13) . . ?
C4 N2 Ca1 120.25(10) . . ?
C18 N2 Ca1 119.86(9) . . ?
N1 C1 C3 123.45(15) . . ?
N1 C1 C2 121.19(15) . . ?
C3 C1 C2 115.37(15) . . ?
N1 C1 Ca1 36.86(8) . . ?
C3 C1 Ca1 87.93(10) . . ?
C2 C1 Ca1 154.66(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 130.42(15) . . ?
C1 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 124.49(15) . . ?
N2 C4 C5 119.93(15) . . ?
C3 C4 C5 115.58(14) . . ?
N2 C4 Ca1 38.66(7) . . ?
C3 C4 Ca1 88.60(10) . . ?
C5 C4 Ca1 152.13(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C14 120.35(16) . . ?
C7 C6 N1 120.69(15) . . ?
C14 C6 N1 118.42(15) . . ?
C7 C6 Ca1 126.63(11) . . ?
C14 C6 Ca1 93.57(10) . . ?
N1 C6 Ca1 41.36(7) . . ?
C11 C7 C6 118.33(18) . . ?
C11 C7 C8 118.77(18) . . ?
C6 C7 C8 122.89(16) . . ?
C7 C8 C9 111.58(16) . . ?
C7 C8 C10 111.14(17) . . ?
C9 C8 C10 109.38(16) . . ?
C7 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C7 C11 H11 119.1 . . ?
C11 C12 C13 119.57(19) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C6 118.15(18) . . ?
C13 C14 C15 120.95(17) . . ?
C6 C14 C15 120.78(16) . . ?
C14 C15 C17 110.94(16) . . ?
C14 C15 C16 114.34(18) . . ?
C17 C15 C16 109.59(17) . . ?
C14 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C26 120.52(14) . . ?
C19 C18 N2 121.07(14) . . ?
C26 C18 N2 118.35(14) . . ?
C23 C19 C18 118.72(15) . . ?
C23 C19 C20 119.04(15) . . ?
C18 C19 C20 122.23(14) . . ?
C19 C20 C22 111.27(14) . . ?
C19 C20 C21 112.27(14) . . ?
C22 C20 C21 109.40(15) . . ?
C19 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.44(16) . . ?
C24 C23 H23 119.3 . . ?
C19 C23 H23 119.3 . . ?
C23 C24 C25 119.52(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.58(16) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C18 118.14(15) . . ?
C25 C26 C27 120.83(15) . . ?
C18 C26 C27 121.03(14) . . ?
C26 C27 C29 113.39(15) . . ?
C26 C27 C28 111.78(15) . . ?
C29 C27 C28 109.09(15) . . ?
C26 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C31 C32A 103.6(7) . . ?
O1 C31 C32 106.6(2) . . ?
C32A C31 C32 25.6(7) . . ?
O1 C31 H31A 110.4 . . ?
C32A C31 H31A 132.5 . . ?
C32 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
C32A C31 H31B 88.5 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33A C34 O1 110.6(5) . . ?
C33A C34 C33 35.7(6) . . ?
O1 C34 C33 103.88(18) . . ?
C33A C34 H34A 76.1 . . ?
O1 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C33A C34 H34B 132.3 . . ?
O1 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C36 C35 C40 112.84(14) . . ?
C36 C35 B1 124.59(14) . . ?
C40 C35 B1 122.56(14) . . ?
C35 C36 F1 119.61(13) . . ?
C35 C36 C37 125.48(15) . . ?
F1 C36 C37 114.91(14) . . ?
F2 C37 C38 120.55(15) . . ?
F2 C37 C36 120.79(15) . . ?
C38 C37 C36 118.66(15) . . ?
F3 C38 C37 120.64(16) . . ?
F3 C38 C39 120.11(15) . . ?
C37 C38 C39 119.25(15) . . ?
F4 C39 C40 120.98(16) . . ?
F4 C39 C38 119.58(15) . . ?
C40 C39 C38 119.44(15) . . ?
F5 C40 C39 116.79(14) . . ?
F5 C40 C35 118.93(14) . . ?
C39 C40 C35 124.26(15) . . ?
C42 C41 C46 113.13(14) . . ?
C42 C41 B1 125.82(14) . . ?
C46 C41 B1 120.80(14) . . ?
F6 C42 C41 120.93(14) . . ?
F6 C42 C43 115.01(14) . . ?
C41 C42 C43 124.05(15) . . ?
F7 C43 C44 119.80(15) . . ?
F7 C43 C42 120.43(15) . . ?
C44 C43 C42 119.77(16) . . ?
F8 C44 C43 120.44(16) . . ?
F8 C44 C45 120.50(15) . . ?
C43 C44 C45 119.06(15) . . ?
F9 C45 C44 119.95(15) . . ?
F9 C45 C46 120.71(15) . . ?
C44 C45 C46 119.33(15) . . ?
F10 C46 C45 116.21(14) . . ?
F10 C46 C41 119.14(14) . . ?
C45 C46 C41 124.64(15) . . ?
C52 C47 C48 112.97(14) . . ?
C52 C47 B1 121.15(14) . . ?
C48 C47 B1 125.72(14) . . ?
F11 C48 C49 116.02(14) . . ?
F11 C48 C47 120.06(14) . . ?
C49 C48 C47 123.92(15) . . ?
F12 C49 C50 119.87(15) . . ?
F12 C49 C48 120.57(15) . . ?
C50 C49 C48 119.54(15) . . ?
F13 C50 C51 119.90(15) . . ?
F13 C50 C49 120.32(15) . . ?
C51 C50 C49 119.77(15) . . ?
F14 C51 C50 120.49(14) . . ?
F14 C51 C52 121.60(14) . . ?
C50 C51 C52 117.87(15) . . ?
C51 C52 C47 125.93(14) . . ?
C51 C52 F15 115.14(13) . . ?
C47 C52 F15 118.89(13) . . ?
C31 C32 C33 104.7(2) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 105.2(2) . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C41 B1 C35 114.55(13) . . ?
C41 B1 C47 115.52(13) . . ?
C35 B1 C47 106.49(12) . . ?
C41 B1 H1 103.9(8) . . ?
C35 B1 H1 108.7(8) . . ?
C47 B1 H1 107.4(8) . . ?
C32A C33A C34 105.7(9) . . ?
C32A C33A H33C 110.6 . . ?
C34 C33A H33C 110.6 . . ?
C32A C33A H33D 110.6 . . ?
C34 C33A H33D 110.6 . . ?
H33C C33A H33D 108.7 . . ?
C33A C32A C31 113.6(12) . . ?
C33A C32A H32C 108.8 . . ?
C31 C32A H32C 108.8 . . ?
C33A C32A H32D 108.8 . . ?
C31 C32A H32D 108.8 . . ?
H32C C32A H32D 107.7 . . ?

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
N1 Ca1 F1 C36 103.07(14) . . . . ?
N2 Ca1 F1 C36 -82.6(2) . . . . ?
O1 Ca1 F1 C36 -161.03(14) . . . . ?
F15 Ca1 F1 C36 -51.91(13) . . . . ?
C6 Ca1 F1 C36 89.36(14) . . . . ?
C4 Ca1 F1 C36 -169.97(16) . . . . ?
C1 Ca1 F1 C36 118.93(14) . . . . ?
N1 Ca1 F15 C52 -16.92(18) . . . . ?
N2 Ca1 F15 C52 -89.92(12) . . . . ?
O1 Ca1 F15 C52 169.85(12) . . . . ?
F1 Ca1 F15 C52 98.27(12) . . . . ?
C6 Ca1 F15 C52 20.63(15) . . . . ?
C4 Ca1 F15 C52 -95.47(12) . . . . ?
C1 Ca1 F15 C52 -65.29(16) . . . . ?
N1 Ca1 O1 C34 -33.80(14) . . . . ?
N2 Ca1 O1 C34 49.04(14) . . . . ?
F15 Ca1 O1 C34 143.29(13) . . . . ?
F1 Ca1 O1 C34 -147.06(14) . . . . ?
C6 Ca1 O1 C34 -57.08(14) . . . . ?
C4 Ca1 O1 C34 30.72(14) . . . . ?
C1 Ca1 O1 C34 -16.01(14) . . . . ?
N1 Ca1 O1 C31 138.22(16) . . . . ?
N2 Ca1 O1 C31 -138.94(16) . . . . ?
F15 Ca1 O1 C31 -44.69(16) . . . . ?
F1 Ca1 O1 C31 24.96(16) . . . . ?
C6 Ca1 O1 C31 114.94(16) . . . . ?
C4 Ca1 O1 C31 -157.27(16) . . . . ?
C1 Ca1 O1 C31 156.00(16) . . . . ?
N2 Ca1 N1 C1 -35.75(12) . . . . ?
O1 Ca1 N1 C1 62.32(13) . . . . ?
F15 Ca1 N1 C1 -111.00(14) . . . . ?
F1 Ca1 N1 C1 142.65(12) . . . . ?
C6 Ca1 N1 C1 177.8(2) . . . . ?
C4 Ca1 N1 C1 -21.43(12) . . . . ?
N2 Ca1 N1 C6 146.48(11) . . . . ?
O1 Ca1 N1 C6 -115.45(11) . . . . ?
F15 Ca1 N1 C6 71.23(15) . . . . ?
F1 Ca1 N1 C6 -35.11(12) . . . . ?
C4 Ca1 N1 C6 160.81(12) . . . . ?
C1 Ca1 N1 C6 -177.8(2) . . . . ?
N1 Ca1 N2 C4 38.64(12) . . . . ?
O1 Ca1 N2 C4 -60.92(12) . . . . ?
F15 Ca1 N2 C4 -165.59(12) . . . . ?
F1 Ca1 N2 C4 -136.17(14) . . . . ?
C6 Ca1 N2 C4 52.03(12) . . . . ?
C1 Ca1 N2 C4 25.82(11) . . . . ?
N1 Ca1 N2 C18 -156.17(12) . . . . ?
O1 Ca1 N2 C18 104.28(11) . . . . ?
F15 Ca1 N2 C18 -0.39(11) . . . . ?
F1 Ca1 N2 C18 29.0(2) . . . . ?
C6 Ca1 N2 C18 -142.77(11) . . . . ?
C4 Ca1 N2 C18 165.2(2) . . . . ?
C1 Ca1 N2 C18 -168.99(12) . . . . ?
C6 N1 C1 C3 -164.84(16) . . . . ?
Ca1 N1 C1 C3 17.6(2) . . . . ?
C6 N1 C1 C2 15.1(2) . . . . ?
Ca1 N1 C1 C2 -162.51(13) . . . . ?
C6 N1 C1 Ca1 177.6(2) . . . . ?
N2 Ca1 C1 N1 140.51(14) . . . . ?
O1 Ca1 C1 N1 -119.53(13) . . . . ?
F15 Ca1 C1 N1 113.20(14) . . . . ?
F1 Ca1 C1 N1 -45.97(14) . . . . ?
C6 Ca1 C1 N1 -1.31(12) . . . . ?
C4 Ca1 C1 N1 152.92(15) . . . . ?
N1 Ca1 C1 C3 -165.40(18) . . . . ?
N2 Ca1 C1 C3 -24.89(9) . . . . ?
O1 Ca1 C1 C3 75.07(10) . . . . ?
F15 Ca1 C1 C3 -52.20(14) . . . . ?
F1 Ca1 C1 C3 148.63(9) . . . . ?
C6 Ca1 C1 C3 -166.71(12) . . . . ?
C4 Ca1 C1 C3 -12.48(9) . . . . ?
N1 Ca1 C1 C2 36.9(3) . . . . ?
N2 Ca1 C1 C2 177.4(3) . . . . ?
O1 Ca1 C1 C2 -82.6(3) . . . . ?
F15 Ca1 C1 C2 150.1(2) . . . . ?
F1 Ca1 C1 C2 -9.0(3) . . . . ?
C6 Ca1 C1 C2 35.6(3) . . . . ?
C4 Ca1 C1 C2 -170.2(3) . . . . ?
N1 C1 C3 C4 17.6(3) . . . . ?
C2 C1 C3 C4 -162.28(18) . . . . ?
Ca1 C1 C3 C4 28.09(19) . . . . ?
C18 N2 C4 C3 169.51(15) . . . . ?
Ca1 N2 C4 C3 -25.1(2) . . . . ?
C18 N2 C4 C5 -9.5(2) . . . . ?
Ca1 N2 C4 C5 155.95(12) . . . . ?
C18 N2 C4 Ca1 -165.43(19) . . . . ?
C1 C3 C4 N2 -12.9(3) . . . . ?
C1 C3 C4 C5 166.12(17) . . . . ?
C1 C3 C4 Ca1 -28.25(19) . . . . ?
N1 Ca1 C4 N2 -137.18(13) . . . . ?
O1 Ca1 C4 N2 120.44(12) . . . . ?
F15 Ca1 C4 N2 15.58(13) . . . . ?
F1 Ca1 C4 N2 129.15(17) . . . . ?
C6 Ca1 C4 N2 -129.41(12) . . . . ?
C1 Ca1 C4 N2 -147.13(14) . . . . ?
N1 Ca1 C4 C3 22.39(10) . . . . ?
N2 Ca1 C4 C3 159.56(18) . . . . ?
O1 Ca1 C4 C3 -79.99(10) . . . . ?
F15 Ca1 C4 C3 175.14(9) . . . . ?
F1 Ca1 C4 C3 -71.3(2) . . . . ?
C6 Ca1 C4 C3 30.16(10) . . . . ?
C1 Ca1 C4 C3 12.43(9) . . . . ?
N1 Ca1 C4 C5 173.8(3) . . . . ?
N2 Ca1 C4 C5 -49.1(2) . . . . ?
O1 Ca1 C4 C5 71.4(2) . . . . ?
F15 Ca1 C4 C5 -33.5(3) . . . . ?
F1 Ca1 C4 C5 80.1(3) . . . . ?
C6 Ca1 C4 C5 -178.5(2) . . . . ?
C1 Ca1 C4 C5 163.8(3) . . . . ?
C1 N1 C6 C7 70.2(2) . . . . ?
Ca1 N1 C6 C7 -112.07(14) . . . . ?
C1 N1 C6 C14 -118.27(17) . . . . ?
Ca1 N1 C6 C14 59.51(16) . . . . ?
C1 N1 C6 Ca1 -177.8(2) . . . . ?
N1 Ca1 C6 C7 96.78(19) . . . . ?
N2 Ca1 C6 C7 62.93(15) . . . . ?
O1 Ca1 C6 C7 167.63(14) . . . . ?
F15 Ca1 C6 C7 -44.26(17) . . . . ?
F1 Ca1 C6 C7 -114.78(15) . . . . ?
C4 Ca1 C6 C7 79.41(15) . . . . ?
C1 Ca1 C6 C7 97.88(16) . . . . ?
N1 Ca1 C6 C14 -130.59(17) . . . . ?
N2 Ca1 C6 C14 -164.45(10) . . . . ?
O1 Ca1 C6 C14 -59.75(11) . . . . ?
F15 Ca1 C6 C14 88.36(12) . . . . ?
F1 Ca1 C6 C14 17.84(10) . . . . ?
C4 Ca1 C6 C14 -147.97(11) . . . . ?
C1 Ca1 C6 C14 -129.50(12) . . . . ?
N2 Ca1 C6 N1 -33.86(11) . . . . ?
O1 Ca1 C6 N1 70.85(11) . . . . ?
F15 Ca1 C6 N1 -141.05(10) . . . . ?
F1 Ca1 C6 N1 148.43(11) . . . . ?
C4 Ca1 C6 N1 -17.38(11) . . . . ?
C1 Ca1 C6 N1 1.10(10) . . . . ?
C14 C6 C7 C11 -1.9(2) . . . . ?
N1 C6 C7 C11 169.47(15) . . . . ?
Ca1 C6 C7 C11 119.73(16) . . . . ?
C14 C6 C7 C8 178.88(15) . . . . ?
N1 C6 C7 C8 -9.7(2) . . . . ?
Ca1 C6 C7 C8 -59.4(2) . . . . ?
C11 C7 C8 C9 -60.2(2) . . . . ?
C6 C7 C8 C9 118.94(19) . . . . ?
C11 C7 C8 C10 62.2(2) . . . . ?
C6 C7 C8 C10 -118.67(19) . . . . ?
C6 C7 C11 C12 -1.3(3) . . . . ?
C8 C7 C11 C12 177.86(18) . . . . ?
C7 C11 C12 C13 2.6(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C6 -2.7(3) . . . . ?
C12 C13 C14 C15 173.33(18) . . . . ?
C7 C6 C14 C13 3.9(2) . . . . ?
N1 C6 C14 C13 -167.73(15) . . . . ?
Ca1 C6 C14 C13 -132.95(15) . . . . ?
C7 C6 C14 C15 -172.12(15) . . . . ?
N1 C6 C14 C15 16.3(2) . . . . ?
Ca1 C6 C14 C15 51.06(15) . . . . ?
C13 C14 C15 C17 -103.3(2) . . . . ?
C6 C14 C15 C17 72.6(2) . . . . ?
C13 C14 C15 C16 21.2(2) . . . . ?
C6 C14 C15 C16 -162.88(16) . . . . ?
C4 N2 C18 C19 84.80(18) . . . . ?
Ca1 N2 C18 C19 -80.69(16) . . . . ?
C4 N2 C18 C26 -98.08(18) . . . . ?
Ca1 N2 C18 C26 96.43(14) . . . . ?
C26 C18 C19 C23 3.0(2) . . . . ?
N2 C18 C19 C23 -179.98(14) . . . . ?
C26 C18 C19 C20 -175.88(14) . . . . ?
N2 C18 C19 C20 1.2(2) . . . . ?
C23 C19 C20 C22 -70.3(2) . . . . ?
C18 C19 C20 C22 108.58(18) . . . . ?
C23 C19 C20 C21 52.7(2) . . . . ?
C18 C19 C20 C21 -128.43(17) . . . . ?
C18 C19 C23 C24 -1.0(3) . . . . ?
C20 C19 C23 C24 177.87(16) . . . . ?
C19 C23 C24 C25 -1.2(3) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C24 C25 C26 C18 0.4(3) . . . . ?
C24 C25 C26 C27 179.97(16) . . . . ?
C19 C18 C26 C25 -2.6(2) . . . . ?
N2 C18 C26 C25 -179.78(14) . . . . ?
C19 C18 C26 C27 177.76(14) . . . . ?
N2 C18 C26 C27 0.6(2) . . . . ?
C25 C26 C27 C29 24.1(2) . . . . ?
C18 C26 C27 C29 -156.34(15) . . . . ?
C25 C26 C27 C28 -99.74(19) . . . . ?
C18 C26 C27 C28 79.84(19) . . . . ?
C34 O1 C31 C32A -1.1(8) . . . . ?
Ca1 O1 C31 C32A -173.9(8) . . . . ?
C34 O1 C31 C32 -27.5(2) . . . . ?
Ca1 O1 C31 C32 159.66(18) . . . . ?
C31 O1 C34 C33A 0.3(8) . . . . ?
Ca1 O1 C34 C33A 174.1(8) . . . . ?
C31 O1 C34 C33 37.1(2) . . . . ?
Ca1 O1 C34 C33 -149.06(15) . . . . ?
C40 C35 C36 F1 177.32(14) . . . . ?
B1 C35 C36 F1 -1.5(2) . . . . ?
C40 C35 C36 C37 -2.5(2) . . . . ?
B1 C35 C36 C37 178.76(15) . . . . ?
Ca1 F1 C36 C35 -8.8(2) . . . . ?
Ca1 F1 C36 C37 170.97(11) . . . . ?
C35 C36 C37 F2 179.95(15) . . . . ?
F1 C36 C37 F2 0.2(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
F1 C36 C37 C38 -179.39(14) . . . . ?
F2 C37 C38 F3 1.0(3) . . . . ?
C36 C37 C38 F3 -179.43(15) . . . . ?
F2 C37 C38 C39 -178.27(15) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
F3 C38 C39 F4 0.5(2) . . . . ?
C37 C38 C39 F4 179.82(15) . . . . ?
F3 C38 C39 C40 -179.97(15) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
F4 C39 C40 F5 -0.7(2) . . . . ?
C38 C39 C40 F5 179.75(15) . . . . ?
F4 C39 C40 C35 177.83(15) . . . . ?
C38 C39 C40 C35 -1.7(3) . . . . ?
C36 C35 C40 F5 -178.38(14) . . . . ?
B1 C35 C40 F5 0.4(2) . . . . ?
C36 C35 C40 C39 3.1(2) . . . . ?
B1 C35 C40 C39 -178.10(15) . . . . ?
C46 C41 C42 F6 -178.45(15) . . . . ?
B1 C41 C42 F6 -4.3(3) . . . . ?
C46 C41 C42 C43 1.1(2) . . . . ?
B1 C41 C42 C43 175.27(16) . . . . ?
F6 C42 C43 F7 -0.9(3) . . . . ?
C41 C42 C43 F7 179.58(16) . . . . ?
F6 C42 C43 C44 178.21(16) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
F7 C43 C44 F8 0.2(3) . . . . ?
C42 C43 C44 F8 -178.86(16) . . . . ?
F7 C43 C44 C45 -179.70(17) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
F8 C44 C45 F9 0.1(3) . . . . ?
C43 C44 C45 F9 -179.96(16) . . . . ?
F8 C44 C45 C46 179.11(15) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
F9 C45 C46 F10 0.9(2) . . . . ?
C44 C45 C46 F10 -178.11(15) . . . . ?
F9 C45 C46 C41 179.80(15) . . . . ?
C44 C45 C46 C41 0.8(3) . . . . ?
C42 C41 C46 F10 178.08(14) . . . . ?
B1 C41 C46 F10 3.6(2) . . . . ?
C42 C41 C46 C45 -0.8(2) . . . . ?
B1 C41 C46 C45 -175.35(15) . . . . ?
C52 C47 C48 F11 -179.51(13) . . . . ?
B1 C47 C48 F11 5.1(2) . . . . ?
C52 C47 C48 C49 0.6(2) . . . . ?
B1 C47 C48 C49 -174.83(15) . . . . ?
F11 C48 C49 F12 -1.7(2) . . . . ?
C47 C48 C49 F12 178.15(14) . . . . ?
F11 C48 C49 C50 179.77(14) . . . . ?
C47 C48 C49 C50 -0.3(2) . . . . ?
F12 C49 C50 F13 -0.3(2) . . . . ?
C48 C49 C50 F13 178.16(14) . . . . ?
F12 C49 C50 C51 -178.81(14) . . . . ?
C48 C49 C50 C51 -0.3(2) . . . . ?
F13 C50 C51 F14 -0.1(2) . . . . ?
C49 C50 C51 F14 178.37(14) . . . . ?
F13 C50 C51 C52 -177.86(14) . . . . ?
C49 C50 C51 C52 0.6(2) . . . . ?
F14 C51 C52 C47 -178.06(14) . . . . ?
C50 C51 C52 C47 -0.3(2) . . . . ?
F14 C51 C52 F15 -0.4(2) . . . . ?
C50 C51 C52 F15 177.36(14) . . . . ?
C48 C47 C52 C51 -0.3(2) . . . . ?
B1 C47 C52 C51 175.40(15) . . . . ?
C48 C47 C52 F15 -177.88(13) . . . . ?
B1 C47 C52 F15 -2.2(2) . . . . ?
Ca1 F15 C52 C51 144.75(11) . . . . ?
Ca1 F15 C52 C47 -37.4(2) . . . . ?
O1 C31 C32 C33 6.8(3) . . . . ?
C32A C31 C32 C33 -80.3(19) . . . . ?
C33A C34 C33 C32 74.0(9) . . . . ?
O1 C34 C33 C32 -32.2(3) . . . . ?
C31 C32 C33 C34 15.4(3) . . . . ?
C42 C41 B1 C35 19.9(2) . . . . ?
C46 C41 B1 C35 -166.37(14) . . . . ?
C42 C41 B1 C47 144.19(16) . . . . ?
C46 C41 B1 C47 -42.0(2) . . . . ?
C36 C35 B1 C41 -127.25(16) . . . . ?
C40 C35 B1 C41 54.1(2) . . . . ?
C36 C35 B1 C47 103.76(17) . . . . ?
C40 C35 B1 C47 -74.92(18) . . . . ?
C52 C47 B1 C41 152.97(14) . . . . ?
C48 C47 B1 C41 -31.9(2) . . . . ?
C52 C47 B1 C35 -78.60(17) . . . . ?
C48 C47 B1 C35 96.49(17) . . . . ?
O1 C34 C33A C32A 0.8(15) . . . . ?
C33 C34 C33A C32A -84.4(13) . . . . ?
C34 C33A C32A C31 -2(2) . . . . ?
O1 C31 C32A C33A 1.7(17) . . . . ?
C32 C31 C32A C33A 102(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 986910'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_h13msh5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56.80 H50.60 B F15 Mg N2 O4'
_chemical_formula_weight         1145.31

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.2580(8)
_cell_length_b                   12.8730(4)
_cell_length_c                   34.507(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.746(1)
_cell_angle_gamma                90.00
_cell_volume                     11057.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    82795
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4715
_exptl_absorpt_coefficient_mu    0.130
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43618
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         25.03
_reflns_number_total             9215
_reflns_number_gt                5346
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The asymmetric unit comprises 1/2 of a dimer molecule (proximate to a 
crystallographic inversion centre), one full molecule of benzene and an 
additional 1/2 molecule of benzene at 60% occupancy. C56 and C59 from the 
latter are coincident with a 2-fold rotation axis intrinsic to the 
space-group symmetry. As such, these 2 fractional occupancy carbons 
atoms exhibit 30% occupancy. Distance restraints were applied to this 
solvent moiety to assist convergence.


The crystal was a weakly diffracting at higher Bragg angles 
(plate); hence data were truncated to 25o. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0991P)²+23.8512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9215
_refine_ls_number_parameters     741
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.28610(5) 0.29252(10) 0.05824(4) 0.0420(4) Uani 1 1 d . . .
F1 F 0.55972(11) 0.0242(2) 0.16535(9) 0.0831(9) Uani 1 1 d . . .
F2 F 0.64119(12) 0.0842(3) 0.21948(10) 0.0998(11) Uani 1 1 d . . .
F3 F 0.63833(12) 0.2704(3) 0.25620(8) 0.0901(10) Uani 1 1 d . . .
F4 F 0.55173(13) 0.3944(3) 0.23630(12) 0.1144(14) Uani 1 1 d . . .
F5 F 0.47100(12) 0.3382(3) 0.18213(12) 0.1096(13) Uani 1 1 d . . .
F6 F 0.54695(11) 0.2671(2) 0.11179(8) 0.0748(8) Uani 1 1 d . . .
F7 F 0.56929(14) 0.2809(3) 0.04039(9) 0.1010(11) Uani 1 1 d . . .
F8 F 0.51237(17) 0.1711(4) -0.02001(9) 0.1233(15) Uani 1 1 d . . .
F9 F 0.43039(15) 0.0464(3) -0.00614(9) 0.1100(13) Uani 1 1 d . . .
F10 F 0.40494(12) 0.0340(2) 0.06485(8) 0.0740(9) Uani 1 1 d . . .
F11 F 0.49245(14) -0.0713(3) 0.10470(9) 0.0918(11) Uani 1 1 d . . .
F12 F 0.4602(2) -0.2578(3) 0.12178(14) 0.154(2) Uani 1 1 d . . .
F13 F 0.39069(19) -0.2827(3) 0.17404(17) 0.164(2) Uani 1 1 d . . .
F14 F 0.36012(15) -0.1129(3) 0.21145(15) 0.1283(15) Uani 1 1 d . . .
F15 F 0.39488(12) 0.0736(2) 0.19737(9) 0.0816(9) Uani 1 1 d . . .
O1 O 0.35662(10) 0.2178(2) 0.08679(8) 0.0416(7) Uani 1 1 d . . .
O2 O 0.41303(11) 0.2001(2) 0.14405(8) 0.0490(7) Uani 1 1 d . . .
O3 O 0.21223(14) 0.3385(3) 0.03662(10) 0.0701(10) Uani 1 1 d . . .
O4 O 0.18587(16) 0.2237(3) -0.00975(10) 0.0805(11) Uani 1 1 d . . .
N1 N 0.25353(13) 0.2249(2) 0.10680(9) 0.0388(8) Uani 1 1 d . . .
N2 N 0.31538(13) 0.4218(2) 0.09463(9) 0.0409(8) Uani 1 1 d . . .
C1 C 0.26708(18) 0.1917(4) 0.17828(12) 0.0535(12) Uani 1 1 d . . .
H1A H 0.2345 0.1492 0.1723 0.080 Uiso 1 1 calc R . .
H1B H 0.2610 0.2484 0.1959 0.080 Uiso 1 1 calc R . .
H1C H 0.2969 0.1485 0.1911 0.080 Uiso 1 1 calc R . .
C2 C 0.28030(16) 0.2353(3) 0.14150(12) 0.0399(10) Uani 1 1 d . . .
C3 C 0.33363(15) 0.2924(3) 0.14550(11) 0.0371(9) Uani 1 1 d . . .
H3 H 0.3505 0.2917 0.1739 0.045 Uiso 1 1 calc R . .
C4 C 0.33282(16) 0.4041(3) 0.13101(11) 0.0389(10) Uani 1 1 d . . .
C5 C 0.3562(2) 0.4829(3) 0.16062(13) 0.0554(12) Uani 1 1 d . . .
H5A H 0.3532 0.5520 0.1485 0.083 Uiso 1 1 calc R . .
H5B H 0.3941 0.4667 0.1700 0.083 Uiso 1 1 calc R . .
H5C H 0.3366 0.4819 0.1828 0.083 Uiso 1 1 calc R . .
C6 C 0.20372(17) 0.1672(4) 0.10048(12) 0.0478(11) Uani 1 1 d . . .
C7 C 0.15666(18) 0.2101(4) 0.10984(13) 0.0569(12) Uani 1 1 d . . .
C8 C 0.1100(2) 0.1483(5) 0.10122(16) 0.0752(16) Uani 1 1 d . . .
H8 H 0.0773 0.1739 0.1075 0.090 Uiso 1 1 calc R . .
C9 C 0.1106(2) 0.0534(5) 0.08422(17) 0.0828(18) Uani 1 1 d . . .
H9 H 0.0785 0.0135 0.0791 0.099 Uiso 1 1 calc R . .
C10 C 0.1568(2) 0.0150(4) 0.07446(16) 0.0731(15) Uani 1 1 d . . .
H10 H 0.1564 -0.0513 0.0623 0.088 Uiso 1 1 calc R . .
C11 C 0.20413(19) 0.0700(4) 0.08179(13) 0.0538(12) Uani 1 1 d . . .
C12 C 0.1543(2) 0.3170(4) 0.12775(14) 0.0614(13) Uani 1 1 d . . .
H12 H 0.1915 0.3464 0.1322 0.074 Uiso 1 1 calc R . .
C13 C 0.1187(2) 0.3892(5) 0.10028(17) 0.0834(17) Uani 1 1 d . . .
H13A H 0.1326 0.3954 0.0755 0.125 Uiso 1 1 calc R . .
H13B H 0.1183 0.4579 0.1125 0.125 Uiso 1 1 calc R . .
H13C H 0.0821 0.3613 0.0950 0.125 Uiso 1 1 calc R . .
C14 C 0.1352(2) 0.3123(5) 0.16784(16) 0.0844(17) Uani 1 1 d . . .
H14A H 0.0970 0.2937 0.1638 0.127 Uiso 1 1 calc R . .
H14B H 0.1404 0.3802 0.1807 0.127 Uiso 1 1 calc R . .
H14C H 0.1561 0.2598 0.1845 0.127 Uiso 1 1 calc R . .
C15 C 0.2553(2) 0.0259(4) 0.07133(14) 0.0576(12) Uani 1 1 d . . .
H15 H 0.2796 0.0860 0.0689 0.069 Uiso 1 1 calc R . .
C16 C 0.2835(2) -0.0420(5) 0.10439(15) 0.0822(17) Uani 1 1 d . . .
H16A H 0.2918 -0.0008 0.1285 0.123 Uiso 1 1 calc R . .
H16B H 0.3168 -0.0691 0.0974 0.123 Uiso 1 1 calc R . .
H16C H 0.2600 -0.1001 0.1086 0.123 Uiso 1 1 calc R . .
C17 C 0.2472(3) -0.0310(4) 0.03253(14) 0.0761(16) Uani 1 1 d . . .
H17A H 0.2242 -0.0917 0.0340 0.114 Uiso 1 1 calc R . .
H17B H 0.2821 -0.0536 0.0268 0.114 Uiso 1 1 calc R . .
H17C H 0.2300 0.0155 0.0116 0.114 Uiso 1 1 calc R . .
C18 C 0.32123(19) 0.5243(3) 0.07795(12) 0.0475(11) Uani 1 1 d . . .
C19 C 0.2792(2) 0.5957(3) 0.07454(13) 0.0564(12) Uani 1 1 d . . .
C20 C 0.2875(2) 0.6913(4) 0.05740(15) 0.0692(15) Uani 1 1 d . . .
H20 H 0.2598 0.7421 0.0549 0.083 Uiso 1 1 calc R . .
C21 C 0.3344(3) 0.7138(4) 0.04408(15) 0.0711(15) Uani 1 1 d . . .
H21 H 0.3389 0.7797 0.0327 0.085 Uiso 1 1 calc R . .
C22 C 0.3747(2) 0.6415(4) 0.04718(14) 0.0635(13) Uani 1 1 d . . .
H22 H 0.4069 0.6580 0.0378 0.076 Uiso 1 1 calc R . .
C23 C 0.36938(19) 0.5440(3) 0.06390(12) 0.0498(11) Uani 1 1 d . . .
C24 C 0.41477(19) 0.4663(4) 0.06621(14) 0.0575(12) Uani 1 1 d . . .
H24 H 0.4020 0.3991 0.0759 0.069 Uiso 1 1 calc R . .
C25 C 0.4635(2) 0.5015(5) 0.09578(19) 0.0883(18) Uani 1 1 d . . .
H25A H 0.4776 0.5663 0.0866 0.132 Uiso 1 1 calc R . .
H25B H 0.4913 0.4478 0.0982 0.132 Uiso 1 1 calc R . .
H25C H 0.4528 0.5132 0.1214 0.132 Uiso 1 1 calc R . .
C26 C 0.4307(3) 0.4460(5) 0.02608(17) 0.0927(19) Uani 1 1 d . . .
H26A H 0.3991 0.4227 0.0076 0.139 Uiso 1 1 calc R . .
H26B H 0.4585 0.3922 0.0287 0.139 Uiso 1 1 calc R . .
H26C H 0.4446 0.5101 0.0163 0.139 Uiso 1 1 calc R . .
C27 C 0.2271(2) 0.5742(4) 0.08933(14) 0.0629(13) Uani 1 1 d . . .
H27 H 0.2242 0.4974 0.0925 0.075 Uiso 1 1 calc R . .
C28 C 0.1782(2) 0.6100(5) 0.06044(18) 0.0894(18) Uani 1 1 d . . .
H28A H 0.1455 0.5933 0.0709 0.134 Uiso 1 1 calc R . .
H28B H 0.1775 0.5746 0.0352 0.134 Uiso 1 1 calc R . .
H28C H 0.1802 0.6853 0.0566 0.134 Uiso 1 1 calc R . .
C29 C 0.2270(3) 0.6239(6) 0.12939(17) 0.101(2) Uani 1 1 d . . .
H29A H 0.2590 0.6017 0.1477 0.152 Uiso 1 1 calc R . .
H29B H 0.1947 0.6024 0.1395 0.152 Uiso 1 1 calc R . .
H29C H 0.2273 0.6997 0.1268 0.152 Uiso 1 1 calc R . .
C30 C 0.37027(16) 0.2311(3) 0.12236(12) 0.0389(10) Uani 1 1 d . . .
C31 C 0.1795(3) 0.2916(5) 0.01296(15) 0.092(2) Uani 1 1 d . . .
H31 H 0.1433 0.3120 0.0123 0.110 Uiso 1 1 calc R . .
C32 C 0.50924(17) 0.1738(4) 0.17192(12) 0.0480(11) Uani 1 1 d . . .
C33 C 0.5546(2) 0.1159(4) 0.18299(13) 0.0588(13) Uani 1 1 d . . .
C34 C 0.59798(19) 0.1463(4) 0.21079(15) 0.0631(13) Uani 1 1 d . . .
C35 C 0.5966(2) 0.2390(5) 0.22900(13) 0.0656(14) Uani 1 1 d . . .
C36 C 0.5530(2) 0.3014(5) 0.21938(15) 0.0707(15) Uani 1 1 d . . .
C37 C 0.51091(19) 0.2687(4) 0.19121(15) 0.0619(13) Uani 1 1 d . . .
C38 C 0.47517(19) 0.1467(4) 0.09337(13) 0.0565(13) Uani 1 1 d . . .
C39 C 0.5164(2) 0.2090(4) 0.08397(14) 0.0630(13) Uani 1 1 d . . .
C40 C 0.5291(2) 0.2180(5) 0.04661(16) 0.0753(16) Uani 1 1 d . . .
C41 C 0.5011(3) 0.1634(6) 0.01630(17) 0.0874(19) Uani 1 1 d . . .
C42 C 0.4597(3) 0.1022(5) 0.02313(15) 0.0798(18) Uani 1 1 d . . .
C43 C 0.4475(2) 0.0967(4) 0.06096(15) 0.0639(14) Uani 1 1 d . . .
C44 C 0.44373(19) 0.0146(4) 0.14808(14) 0.0555(12) Uani 1 1 d . . .
C45 C 0.4589(2) -0.0758(5) 0.13113(17) 0.0753(16) Uani 1 1 d . . .
C46 C 0.4428(4) -0.1730(6) 0.1389(3) 0.104(2) Uani 1 1 d . . .
C47 C 0.4079(3) -0.1878(5) 0.1650(3) 0.112(3) Uani 1 1 d . . .
C48 C 0.3922(2) -0.1026(5) 0.1841(2) 0.092(2) Uani 1 1 d . . .
C49 C 0.4105(2) -0.0047(4) 0.17584(17) 0.0651(14) Uani 1 1 d . . .
C50 C 0.2753(4) 0.3957(7) 0.2968(3) 0.115(2) Uani 1 1 d . . .
H50 H 0.2568 0.3410 0.3073 0.138 Uiso 1 1 calc R . .
C51 C 0.2530(3) 0.4452(8) 0.2628(2) 0.109(2) Uani 1 1 d . . .
H51 H 0.2188 0.4236 0.2495 0.131 Uiso 1 1 calc R . .
C52 C 0.2784(4) 0.5235(8) 0.2478(2) 0.117(3) Uani 1 1 d . . .
H52 H 0.2618 0.5571 0.2244 0.141 Uiso 1 1 calc R . .
C53 C 0.3283(4) 0.5550(8) 0.2662(3) 0.122(3) Uani 1 1 d . . .
H53 H 0.3466 0.6098 0.2556 0.146 Uiso 1 1 calc R . .
C54 C 0.3512(3) 0.5070(8) 0.2997(3) 0.120(3) Uani 1 1 d . . .
H54 H 0.3857 0.5282 0.3127 0.144 Uiso 1 1 calc R . .
C55 C 0.3247(4) 0.4272(9) 0.3152(2) 0.122(3) Uani 1 1 d . . .
H55 H 0.3410 0.3940 0.3388 0.147 Uiso 1 1 calc R . .
C56 C 0.0000 0.3736(8) 0.2500 0.068(3) Uani 0.60 2 d SPD . .
H56 H 0.0000 0.4474 0.2500 0.082 Uiso 0.60 2 calc SPR . .
C57 C 0.0301(3) 0.3200(6) 0.22794(19) 0.069(3) Uani 0.60 1 d PD . .
H57 H 0.0517 0.3567 0.2125 0.083 Uiso 1 1 calc R . .
C58 C 0.0299(3) 0.2151(6) 0.2275(2) 0.081(3) Uani 0.60 1 d PD . .
H58 H 0.0507 0.1787 0.2115 0.097 Uiso 1 1 calc R . .
C59 C 0.0000 0.1611(8) 0.2500 0.093(4) Uani 0.60 2 d SPD . .
H59 H 0.0000 0.0873 0.2500 0.112 Uiso 0.60 2 calc SPR . .
B1 B 0.4611(2) 0.1328(4) 0.13742(15) 0.0497(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 1.935(3) 7 ?
Mg1 O3 1.979(4) . ?
Mg1 O1 2.115(3) . ?
Mg1 N2 2.140(3) . ?
Mg1 N1 2.170(3) . ?
F1 C33 1.344(5) . ?
F2 C34 1.345(6) . ?
F3 C35 1.350(5) . ?
F4 C36 1.335(6) . ?
F5 C37 1.345(5) . ?
F6 C39 1.350(6) . ?
F7 C40 1.345(7) . ?
F8 C41 1.335(6) . ?
F9 C42 1.353(6) . ?
F10 C43 1.369(6) . ?
F11 C45 1.347(7) . ?
F12 C46 1.349(7) . ?
F13 C47 1.351(8) . ?
F14 C48 1.351(8) . ?
F15 C49 1.350(6) . ?
O1 C30 1.229(5) . ?
O2 C30 1.270(5) . ?
O2 B1 1.540(6) . ?
O3 C31 1.218(6) . ?
O4 C31 1.203(6) . ?
O4 Mg1 1.935(3) 7 ?
N1 C2 1.278(5) . ?
N1 C6 1.445(5) . ?
N2 C4 1.278(5) . ?
N2 C18 1.457(5) . ?
C1 C2 1.477(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.520(5) . ?
C3 C4 1.522(5) . ?
C3 C30 1.539(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.489(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(6) . ?
C6 C11 1.409(6) . ?
C7 C8 1.411(7) . ?
C7 C12 1.513(7) . ?
C8 C9 1.356(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.509(6) . ?
C12 C13 1.512(7) . ?
C12 C14 1.542(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.509(6) . ?
C15 C16 1.516(7) . ?
C15 H15 1.0000 . ?
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 1.394(6) . ?
C18 C23 1.406(6) . ?
C19 C20 1.396(6) . ?
C19 C27 1.515(7) . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.513(6) . ?
C24 C26 1.528(7) . ?
C24 C25 1.529(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(7) . ?
C27 C29 1.523(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C33 1.367(6) . ?
C32 C37 1.388(6) . ?
C32 B1 1.638(7) . ?
C33 C34 1.384(7) . ?
C34 C35 1.351(7) . ?
C35 C36 1.358(7) . ?
C36 C37 1.379(7) . ?
C38 C43 1.374(7) . ?
C38 C39 1.397(7) . ?
C38 B1 1.628(7) . ?
C39 C40 1.384(7) . ?
C40 C41 1.356(8) . ?
C41 C42 1.361(9) . ?
C42 C43 1.393(8) . ?
C44 C45 1.385(7) . ?
C44 C49 1.399(7) . ?
C44 B1 1.643(7) . ?
C45 C46 1.356(10) . ?
C46 C47 1.376(11) . ?
C47 C48 1.372(10) . ?
C48 C49 1.389(8) . ?
C50 C55 1.362(11) . ?
C50 C51 1.369(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.345(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.352(4) 2 ?
C56 C57 1.352(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.351(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.361(4) . ?
C58 H58 0.9500 . ?
C59 C58 1.361(4) 2 ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mg1 O3 99.55(16) 7 . ?
O4 Mg1 O1 87.20(14) 7 . ?
O3 Mg1 O1 167.79(15) . . ?
O4 Mg1 N2 116.76(16) 7 . ?
O3 Mg1 N2 101.45(15) . . ?
O1 Mg1 N2 84.28(12) . . ?
O4 Mg1 N1 150.05(16) 7 . ?
O3 Mg1 N1 87.41(14) . . ?
O1 Mg1 N1 81.79(12) . . ?
N2 Mg1 N1 89.85(13) . . ?
C30 O1 Mg1 118.2(3) . . ?
C30 O2 B1 134.6(3) . . ?
C31 O3 Mg1 126.4(4) . . ?
C31 O4 Mg1 138.6(4) . 7 ?
C2 N1 C6 120.3(3) . . ?
C2 N1 Mg1 118.2(3) . . ?
C6 N1 Mg1 121.6(3) . . ?
C4 N2 C18 120.5(3) . . ?
C4 N2 Mg1 117.7(3) . . ?
C18 N2 Mg1 121.4(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 C1 127.2(4) . . ?
N1 C2 C3 117.1(3) . . ?
C1 C2 C3 115.6(4) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C30 107.8(3) . . ?
C4 C3 C30 106.9(3) . . ?
C2 C3 H3 108.0 . . ?
C4 C3 H3 108.0 . . ?
C30 C3 H3 108.0 . . ?
N2 C4 C5 125.7(4) . . ?
N2 C4 C3 118.3(3) . . ?
C5 C4 C3 115.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 122.0(4) . . ?
C7 C6 N1 121.0(4) . . ?
C11 C6 N1 116.9(4) . . ?
C6 C7 C8 116.1(5) . . ?
C6 C7 C12 123.2(4) . . ?
C8 C7 C12 120.7(5) . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.9(5) . . ?
C10 C11 C15 121.0(4) . . ?
C6 C11 C15 121.1(4) . . ?
C13 C12 C7 111.3(4) . . ?
C13 C12 C14 110.1(4) . . ?
C7 C12 C14 111.7(4) . . ?
C13 C12 H12 107.9 . . ?
C7 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 113.7(4) . . ?
C17 C15 C16 111.3(4) . . ?
C11 C15 C16 110.4(4) . . ?
C17 C15 H15 107.0 . . ?
C11 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.9(4) . . ?
C19 C18 N2 120.3(4) . . ?
C23 C18 N2 116.8(4) . . ?
C18 C19 C20 116.8(5) . . ?
C18 C19 C27 122.9(4) . . ?
C20 C19 C27 120.3(4) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 117.0(4) . . ?
C22 C23 C24 119.3(4) . . ?
C18 C23 C24 123.7(4) . . ?
C23 C24 C26 112.2(4) . . ?
C23 C24 C25 110.9(4) . . ?
C26 C24 C25 110.5(5) . . ?
C23 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 112.3(4) . . ?
C19 C27 C29 111.3(5) . . ?
C28 C27 C29 110.0(4) . . ?
C19 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 O2 127.7(4) . . ?
O1 C30 C3 119.9(4) . . ?
O2 C30 C3 112.4(3) . . ?
O4 C31 O3 130.3(6) . . ?
O4 C31 H31 114.8 . . ?
O3 C31 H31 114.8 . . ?
C33 C32 C37 113.0(4) . . ?
C33 C32 B1 120.7(4) . . ?
C37 C32 B1 126.2(4) . . ?
F1 C33 C32 119.5(4) . . ?
F1 C33 C34 115.9(4) . . ?
C32 C33 C34 124.5(5) . . ?
F2 C34 C35 120.3(5) . . ?
F2 C34 C33 120.2(5) . . ?
C35 C34 C33 119.5(5) . . ?
F3 C35 C34 120.6(5) . . ?
F3 C35 C36 119.8(5) . . ?
C34 C35 C36 119.5(5) . . ?
F4 C36 C35 120.2(5) . . ?
F4 C36 C37 120.6(5) . . ?
C35 C36 C37 119.2(5) . . ?
F5 C37 C36 114.8(5) . . ?
F5 C37 C32 120.9(4) . . ?
C36 C37 C32 124.3(5) . . ?
C43 C38 C39 112.1(5) . . ?
C43 C38 B1 123.2(5) . . ?
C39 C38 B1 124.7(4) . . ?
F6 C39 C40 115.0(5) . . ?
F6 C39 C38 120.8(4) . . ?
C40 C39 C38 124.3(5) . . ?
F7 C40 C41 119.9(5) . . ?
F7 C40 C39 119.9(6) . . ?
C41 C40 C39 120.2(6) . . ?
F8 C41 C40 121.3(7) . . ?
F8 C41 C42 119.9(6) . . ?
C40 C41 C42 118.8(5) . . ?
F9 C42 C41 121.1(6) . . ?
F9 C42 C43 119.5(7) . . ?
C41 C42 C43 119.3(6) . . ?
F10 C43 C38 119.7(5) . . ?
F10 C43 C42 115.1(5) . . ?
C38 C43 C42 125.2(6) . . ?
C45 C44 C49 112.4(5) . . ?
C45 C44 B1 125.5(5) . . ?
C49 C44 B1 122.1(4) . . ?
F11 C45 C46 114.6(6) . . ?
F11 C45 C44 120.0(6) . . ?
C46 C45 C44 125.4(6) . . ?
F12 C46 C45 122.0(9) . . ?
F12 C46 C47 117.8(8) . . ?
C45 C46 C47 120.2(6) . . ?
F13 C47 C48 118.7(10) . . ?
F13 C47 C46 122.9(9) . . ?
C48 C47 C46 118.3(7) . . ?
F14 C48 C47 120.9(7) . . ?
F14 C48 C49 119.5(7) . . ?
C47 C48 C49 119.6(7) . . ?
F15 C49 C48 115.3(6) . . ?
F15 C49 C44 120.6(4) . . ?
C48 C49 C44 124.1(6) . . ?
C55 C50 C51 118.1(9) . . ?
C55 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 121.7(8) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 120.2(8) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.1(9) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 120.4(9) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 120.4(9) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C57 118.7(6) 2 . ?
C57 C56 H56 120.6 2 . ?
C57 C56 H56 120.6 . . ?
C58 C57 C56 120.9(5) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 120.4(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C58 118.7(7) 2 . ?
C58 C59 H59 120.7 2 . ?
C58 C59 H59 120.7 . . ?
O2 B1 C38 112.3(4) . . ?
O2 B1 C32 102.6(3) . . ?
C38 B1 C32 113.0(4) . . ?
O2 B1 C44 103.9(4) . . ?
C38 B1 C44 114.8(4) . . ?
C32 B1 C44 109.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mg1 O1 C30 158.6(3) 7 . . . ?
O3 Mg1 O1 C30 -77.4(8) . . . . ?
N2 Mg1 O1 C30 41.4(3) . . . . ?
N1 Mg1 O1 C30 -49.3(3) . . . . ?
O4 Mg1 O3 C31 57.6(5) 7 . . . ?
O1 Mg1 O3 C31 -65.3(9) . . . . ?
N2 Mg1 O3 C31 177.6(5) . . . . ?
N1 Mg1 O3 C31 -93.1(5) . . . . ?
O4 Mg1 N1 C2 116.9(4) 7 . . . ?
O3 Mg1 N1 C2 -138.4(3) . . . . ?
O1 Mg1 N1 C2 47.3(3) . . . . ?
N2 Mg1 N1 C2 -36.9(3) . . . . ?
O4 Mg1 N1 C6 -61.5(4) 7 . . . ?
O3 Mg1 N1 C6 43.2(3) . . . . ?
O1 Mg1 N1 C6 -131.1(3) . . . . ?
N2 Mg1 N1 C6 144.7(3) . . . . ?
O4 Mg1 N2 C4 -129.7(3) 7 . . . ?
O3 Mg1 N2 C4 123.4(3) . . . . ?
O1 Mg1 N2 C4 -45.7(3) . . . . ?
N1 Mg1 N2 C4 36.0(3) . . . . ?
O4 Mg1 N2 C18 43.3(4) 7 . . . ?
O3 Mg1 N2 C18 -63.7(3) . . . . ?
O1 Mg1 N2 C18 127.2(3) . . . . ?
N1 Mg1 N2 C18 -151.0(3) . . . . ?
C6 N1 C2 C1 1.5(6) . . . . ?
Mg1 N1 C2 C1 -176.9(3) . . . . ?
C6 N1 C2 C3 177.1(3) . . . . ?
Mg1 N1 C2 C3 -1.4(4) . . . . ?
N1 C2 C3 C4 59.8(5) . . . . ?
C1 C2 C3 C4 -124.2(4) . . . . ?
N1 C2 C3 C30 -61.1(4) . . . . ?
C1 C2 C3 C30 115.0(4) . . . . ?
C18 N2 C4 C5 5.0(6) . . . . ?
Mg1 N2 C4 C5 178.1(3) . . . . ?
C18 N2 C4 C3 -170.6(3) . . . . ?
Mg1 N2 C4 C3 2.4(5) . . . . ?
C2 C3 C4 N2 -61.2(5) . . . . ?
C30 C3 C4 N2 60.2(4) . . . . ?
C2 C3 C4 C5 122.8(4) . . . . ?
C30 C3 C4 C5 -115.9(4) . . . . ?
C2 N1 C6 C7 75.8(5) . . . . ?
Mg1 N1 C6 C7 -105.8(4) . . . . ?
C2 N1 C6 C11 -108.9(4) . . . . ?
Mg1 N1 C6 C11 69.5(4) . . . . ?
C11 C6 C7 C8 2.9(6) . . . . ?
N1 C6 C7 C8 177.9(4) . . . . ?
C11 C6 C7 C12 -176.3(4) . . . . ?
N1 C6 C7 C12 -1.3(6) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C12 C7 C8 C9 178.2(5) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C6 1.1(8) . . . . ?
C9 C10 C11 C15 179.2(5) . . . . ?
C7 C6 C11 C10 -3.0(7) . . . . ?
N1 C6 C11 C10 -178.2(4) . . . . ?
C7 C6 C11 C15 179.0(4) . . . . ?
N1 C6 C11 C15 3.8(6) . . . . ?
C6 C7 C12 C13 115.8(5) . . . . ?
C8 C7 C12 C13 -63.5(6) . . . . ?
C6 C7 C12 C14 -120.7(5) . . . . ?
C8 C7 C12 C14 60.0(6) . . . . ?
C10 C11 C15 C17 39.9(6) . . . . ?
C6 C11 C15 C17 -142.1(4) . . . . ?
C10 C11 C15 C16 -86.0(6) . . . . ?
C6 C11 C15 C16 91.9(5) . . . . ?
C4 N2 C18 C19 -95.8(5) . . . . ?
Mg1 N2 C18 C19 91.4(4) . . . . ?
C4 N2 C18 C23 87.6(5) . . . . ?
Mg1 N2 C18 C23 -85.2(4) . . . . ?
C23 C18 C19 C20 -2.1(7) . . . . ?
N2 C18 C19 C20 -178.5(4) . . . . ?
C23 C18 C19 C27 179.4(4) . . . . ?
N2 C18 C19 C27 3.0(6) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C27 C19 C20 C21 179.3(5) . . . . ?
C19 C20 C21 C22 0.4(8) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C18 -1.1(7) . . . . ?
C21 C22 C23 C24 179.3(5) . . . . ?
C19 C18 C23 C22 2.2(6) . . . . ?
N2 C18 C23 C22 178.8(4) . . . . ?
C19 C18 C23 C24 -178.1(4) . . . . ?
N2 C18 C23 C24 -1.6(6) . . . . ?
C22 C23 C24 C26 -54.9(6) . . . . ?
C18 C23 C24 C26 125.5(5) . . . . ?
C22 C23 C24 C25 69.2(6) . . . . ?
C18 C23 C24 C25 -110.4(5) . . . . ?
C18 C19 C27 C28 -137.3(5) . . . . ?
C20 C19 C27 C28 44.2(6) . . . . ?
C18 C19 C27 C29 98.9(5) . . . . ?
C20 C19 C27 C29 -79.6(6) . . . . ?
Mg1 O1 C30 O2 -174.0(3) . . . . ?
Mg1 O1 C30 C3 5.5(4) . . . . ?
B1 O2 C30 O1 -4.2(7) . . . . ?
B1 O2 C30 C3 176.2(4) . . . . ?
C2 C3 C30 O1 60.6(4) . . . . ?
C4 C3 C30 O1 -66.8(4) . . . . ?
C2 C3 C30 O2 -119.8(4) . . . . ?
C4 C3 C30 O2 112.8(4) . . . . ?
Mg1 O4 C31 O3 -71.7(9) 7 . . . ?
Mg1 O3 C31 O4 -20.1(10) . . . . ?
C37 C32 C33 F1 -176.9(4) . . . . ?
B1 C32 C33 F1 -0.1(7) . . . . ?
C37 C32 C33 C34 0.8(7) . . . . ?
B1 C32 C33 C34 177.6(5) . . . . ?
F1 C33 C34 F2 -1.7(7) . . . . ?
C32 C33 C34 F2 -179.4(4) . . . . ?
F1 C33 C34 C35 178.1(4) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
F2 C34 C35 F3 -0.2(7) . . . . ?
C33 C34 C35 F3 -179.9(4) . . . . ?
F2 C34 C35 C36 178.9(5) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
F3 C35 C36 F4 1.0(8) . . . . ?
C34 C35 C36 F4 -178.1(5) . . . . ?
F3 C35 C36 C37 179.3(5) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
F4 C36 C37 F5 1.8(8) . . . . ?
C35 C36 C37 F5 -176.5(5) . . . . ?
F4 C36 C37 C32 179.4(5) . . . . ?
C35 C36 C37 C32 1.1(8) . . . . ?
C33 C32 C37 F5 175.9(5) . . . . ?
B1 C32 C37 F5 -0.7(8) . . . . ?
C33 C32 C37 C36 -1.5(7) . . . . ?
B1 C32 C37 C36 -178.1(5) . . . . ?
C43 C38 C39 F6 177.7(4) . . . . ?
B1 C38 C39 F6 -2.8(7) . . . . ?
C43 C38 C39 C40 -1.3(7) . . . . ?
B1 C38 C39 C40 178.1(5) . . . . ?
F6 C39 C40 F7 0.3(7) . . . . ?
C38 C39 C40 F7 179.4(5) . . . . ?
F6 C39 C40 C41 -179.9(5) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
F7 C40 C41 F8 -0.4(9) . . . . ?
C39 C40 C41 F8 179.8(5) . . . . ?
F7 C40 C41 C42 -178.4(5) . . . . ?
C39 C40 C41 C42 1.8(9) . . . . ?
F8 C41 C42 F9 1.7(9) . . . . ?
C40 C41 C42 F9 179.8(5) . . . . ?
F8 C41 C42 C43 -178.5(5) . . . . ?
C40 C41 C42 C43 -0.5(9) . . . . ?
C39 C38 C43 F10 -178.6(4) . . . . ?
B1 C38 C43 F10 1.9(7) . . . . ?
C39 C38 C43 C42 2.7(7) . . . . ?
B1 C38 C43 C42 -176.7(5) . . . . ?
F9 C42 C43 F10 -0.9(7) . . . . ?
C41 C42 C43 F10 179.4(5) . . . . ?
F9 C42 C43 C38 177.8(4) . . . . ?
C41 C42 C43 C38 -1.9(8) . . . . ?
C49 C44 C45 F11 -177.8(4) . . . . ?
B1 C44 C45 F11 3.0(7) . . . . ?
C49 C44 C45 C46 2.0(8) . . . . ?
B1 C44 C45 C46 -177.3(5) . . . . ?
F11 C45 C46 F12 1.3(9) . . . . ?
C44 C45 C46 F12 -178.5(5) . . . . ?
F11 C45 C46 C47 -179.1(6) . . . . ?
C44 C45 C46 C47 1.1(10) . . . . ?
F12 C46 C47 F13 0.1(11) . . . . ?
C45 C46 C47 F13 -179.5(6) . . . . ?
F12 C46 C47 C48 176.5(6) . . . . ?
C45 C46 C47 C48 -3.1(11) . . . . ?
F13 C47 C48 F14 -0.2(10) . . . . ?
C46 C47 C48 F14 -176.7(6) . . . . ?
F13 C47 C48 C49 178.5(5) . . . . ?
C46 C47 C48 C49 1.9(10) . . . . ?
F14 C48 C49 F15 1.5(8) . . . . ?
C47 C48 C49 F15 -177.2(5) . . . . ?
F14 C48 C49 C44 -179.9(5) . . . . ?
C47 C48 C49 C44 1.4(9) . . . . ?
C45 C44 C49 F15 175.3(4) . . . . ?
B1 C44 C49 F15 -5.4(7) . . . . ?
C45 C44 C49 C48 -3.3(7) . . . . ?
B1 C44 C49 C48 176.0(5) . . . . ?
C55 C50 C51 C52 -0.7(11) . . . . ?
C50 C51 C52 C53 1.0(11) . . . . ?
C51 C52 C53 C54 -0.7(11) . . . . ?
C52 C53 C54 C55 0.1(11) . . . . ?
C51 C50 C55 C54 0.1(11) . . . . ?
C53 C54 C55 C50 0.2(11) . . . . ?
C57 C56 C57 C58 0.6(6) 2 . . . ?
C56 C57 C58 C59 -1.3(13) . . . . ?
C57 C58 C59 C58 0.6(6) . . . 2 ?
C30 O2 B1 C38 32.9(6) . . . . ?
C30 O2 B1 C32 154.5(4) . . . . ?
C30 O2 B1 C44 -91.7(5) . . . . ?
C43 C38 B1 O2 -80.5(6) . . . . ?
C39 C38 B1 O2 100.1(5) . . . . ?
C43 C38 B1 C32 164.1(4) . . . . ?
C39 C38 B1 C32 -15.3(6) . . . . ?
C43 C38 B1 C44 37.9(6) . . . . ?
C39 C38 B1 C44 -141.5(5) . . . . ?
C33 C32 B1 O2 162.4(4) . . . . ?
C37 C32 B1 O2 -21.3(6) . . . . ?
C33 C32 B1 C38 -76.5(5) . . . . ?
C37 C32 B1 C38 99.8(5) . . . . ?
C33 C32 B1 C44 52.6(5) . . . . ?
C37 C32 B1 C44 -131.1(5) . . . . ?
C45 C44 B1 O2 148.9(4) . . . . ?
C49 C44 B1 O2 -30.3(6) . . . . ?
C45 C44 B1 C38 25.9(6) . . . . ?
C49 C44 B1 C38 -153.3(4) . . . . ?
C45 C44 B1 C32 -102.2(5) . . . . ?
C49 C44 B1 C32 78.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.068

#===end
_database_code_depnum_ccdc_archive 'CCDC 986911'
