# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_hasj161124a
_database_code_depnum_ccdc_archive 'CCDC 1822419'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2016-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H41 B F20 Mg N2'
_chemical_formula_sum            'C53 H41 B F20 Mg N2'
_chemical_formula_weight         1121.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   15.0751(3)
_cell_length_b                   18.2135(4)
_cell_length_c                   19.1996(4)
_cell_angle_alpha                79.2972(18)
_cell_angle_beta                 86.7245(15)
_cell_angle_gamma                72.6916(18)
_cell_volume                     4945.35(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21923
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.4790
_cell_measurement_theta_min      3.7710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.2939
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.1285
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43018
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         3.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  125.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00   31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   38.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega -114.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00  109.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -94.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00  134.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega   82.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  121.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega   82.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   30.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00  121.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 12 omega   82.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   94.00  178.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega -116.00  -10.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000 -180.0000 106

#__ type_ start__ end____ width___ exp.time_
 15 omega -116.00  -10.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000  -30.0000 106

#__ type_ start__ end____ width___ exp.time_
 16 omega -112.00  -15.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000   90.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0264139000
_diffrn_orient_matrix_UB_12      -0.0580961000
_diffrn_orient_matrix_UB_13      0.0606255000
_diffrn_orient_matrix_UB_21      -0.0513782000
_diffrn_orient_matrix_UB_22      -0.0265378000
_diffrn_orient_matrix_UB_23      -0.0531995000
_diffrn_orient_matrix_UB_31      0.0901118000
_diffrn_orient_matrix_UB_32      -0.0634320000
_diffrn_orient_matrix_UB_33      -0.0127564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15843
_reflns_number_total             18997
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         18997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C65(H65), C27(H27), C80(H80), C15(H15), C24(H24), C68(H68), C77(H77), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C61(H61), C56(H56), C62(H62), C22(H22), C21(H21), C63(H63),
 C10(H10), C8(H8), C73(H73), C9(H9), C74(H74), C75(H75)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C17(H17A,H17B,H17C), C5(H5A,H5B,
 H5C), C82(H82A,H82B,H82C), C66(H66A,H66B,H66C), C1(H1A,H1B,H1C), C79(H79A,H79B,
 H79C), C29(H29A,H29B,H29C), C81(H81A,H81B,H81C), C67(H67A,H67B,H67C), C28(H28A,
 H28B,H28C), C25(H25A,H25B,H25C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C),
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C13(H13A,H13B,
 H13C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.36833(3) 0.77578(3) 0.38924(3) 0.01497(12) Uani 1 1 d . . . . .
Mg2 Mg 1.10760(4) 0.22471(4) 1.12657(3) 0.01612(12) Uani 1 1 d . . . . .
F6 F 0.46730(6) 0.67368(6) 0.42941(5) 0.0174(2) Uani 1 1 d . . . . .
F1 F 0.46306(6) 0.82771(6) 0.41061(5) 0.0179(2) Uani 1 1 d . . . . .
F26 F 1.11361(7) 0.15860(6) 1.05102(5) 0.0191(2) Uani 1 1 d . . . . .
F20 F 0.74788(7) 0.80383(6) 0.52199(6) 0.0204(2) Uani 1 1 d . . . . .
F11 F 0.55555(7) 0.86035(6) 0.52945(6) 0.0209(2) Uani 1 1 d . . . . .
F15 F 0.58846(7) 0.59083(6) 0.54124(6) 0.0208(2) Uani 1 1 d . . . . .
F17 F 0.92411(7) 0.49483(6) 0.54265(6) 0.0221(2) Uani 1 1 d . . . . .
F25 F 1.23844(7) 0.29735(7) 0.84587(6) 0.0231(2) Uani 1 1 d . . . . .
F35 F 1.04153(7) 0.15442(6) 0.81542(5) 0.0206(2) Uani 1 1 d . . . . .
F30 F 1.22550(7) 0.14973(6) 0.81452(5) 0.0214(2) Uani 1 1 d . . . . .
F40 F 0.99985(7) 0.11273(6) 0.95458(6) 0.0221(2) Uani 1 1 d . . . . .
F10 F 0.77355(7) 0.66643(7) 0.34804(6) 0.0227(2) Uani 1 1 d . . . . .
F31 F 1.06460(7) 0.40876(6) 0.81330(5) 0.0198(2) Uani 1 1 d . . . . .
F16 F 0.76379(6) 0.55225(6) 0.47779(6) 0.0197(2) Uani 1 1 d . . . . .
F21 F 1.04288(7) 0.31589(6) 1.04911(5) 0.0213(2) Uani 1 1 d . . . . .
F5 F 0.78525(6) 0.80684(7) 0.38302(6) 0.0216(2) Uani 1 1 d . . . . .
F32 F 1.04002(7) 0.44101(6) 0.67504(6) 0.0232(2) Uani 1 1 d . . . . .
F34 F 1.01575(7) 0.18940(7) 0.67559(6) 0.0239(2) Uani 1 1 d . . . . .
F36 F 0.93006(7) 0.38801(6) 0.92808(6) 0.0250(2) Uani 1 1 d . . . . .
F33 F 1.01654(7) 0.33251(7) 0.60275(6) 0.0248(2) Uani 1 1 d . . . . .
F2 F 0.42312(7) 0.96527(6) 0.32650(6) 0.0254(2) Uani 1 1 d . . . . .
F4 F 0.74183(7) 0.94568(7) 0.30171(6) 0.0258(2) Uani 1 1 d . . . . .
F9 F 0.76896(7) 0.56394(7) 0.26730(6) 0.0247(2) Uani 1 1 d . . . . .
F12 F 0.47374(7) 0.85471(7) 0.65434(6) 0.0264(2) Uani 1 1 d . . . . .
F14 F 0.50533(8) 0.58793(7) 0.66712(6) 0.0273(2) Uani 1 1 d . . . . .
F18 F 1.00765(7) 0.59011(7) 0.59178(6) 0.0245(2) Uani 1 1 d . . . . .
F8 F 0.61974(8) 0.50886(7) 0.27032(6) 0.0273(3) Uani 1 1 d . . . . .
F3 F 0.56191(8) 1.02776(6) 0.26938(6) 0.0272(3) Uani 1 1 d . . . . .
F19 F 0.91603(7) 0.74521(7) 0.58035(6) 0.0257(2) Uani 1 1 d . . . . .
F27 F 1.22995(8) 0.01817(7) 1.09254(6) 0.0289(3) Uani 1 1 d . . . . .
F24 F 1.31112(7) 0.40125(7) 0.88217(7) 0.0301(3) Uani 1 1 d . . . . .
F7 F 0.47081(7) 0.56482(7) 0.35476(7) 0.0282(3) Uani 1 1 d . . . . .
F13 F 0.44912(8) 0.71824(8) 0.72689(6) 0.0297(3) Uani 1 1 d . . . . .
F29 F 1.33988(8) 0.00988(7) 0.85840(6) 0.0314(3) Uani 1 1 d . . . . .
F39 F 0.82312(8) 0.12446(8) 0.98175(6) 0.0304(3) Uani 1 1 d . . . . .
F28 F 1.34581(8) -0.06015(7) 0.99652(7) 0.0336(3) Uani 1 1 d . . . . .
F22 F 1.10526(9) 0.42819(7) 1.07557(6) 0.0346(3) Uani 1 1 d . . . . .
F38 F 0.69644(7) 0.26590(9) 0.98549(7) 0.0352(3) Uani 1 1 d . . . . .
F23 F 1.24389(9) 0.47154(7) 0.99501(7) 0.0355(3) Uani 1 1 d . . . . .
F37 F 0.75325(7) 0.39686(8) 0.95941(7) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.31482(9) 0.78101(9) 0.29556(8) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.25175(9) 0.83191(9) 0.43338(8) 0.0150(3) Uani 1 1 d . . . . .
N4 N 1.21540(9) 0.22277(9) 1.18306(8) 0.0156(3) Uani 1 1 d . . . . .
N3 N 1.02831(9) 0.19350(9) 1.20530(8) 0.0149(3) Uani 1 1 d . . . . .
C42 C 0.57517(10) 0.72608(10) 0.52627(9) 0.0151(3) Uani 1 1 d . . . . .
C36 C 0.55036(10) 0.64417(10) 0.39225(9) 0.0157(3) Uani 1 1 d . . . . .
C47 C 0.55892(11) 0.65889(10) 0.56597(9) 0.0171(3) Uani 1 1 d . . . . .
C96 C 1.05582(11) 0.35042(10) 0.78228(9) 0.0163(3) Uani 1 1 d . . . . .
C49 C 0.79755(11) 0.60452(11) 0.50095(9) 0.0163(3) Uani 1 1 d . . . . .
C34 C 0.69449(11) 0.84343(11) 0.37271(9) 0.0173(3) Uani 1 1 d . . . . .
C41 C 0.62636(10) 0.66972(10) 0.39906(9) 0.0147(3) Uani 1 1 d . . . . .
C44 C 0.50041(11) 0.78993(11) 0.62559(10) 0.0201(4) Uani 1 1 d . . . . .
C100 C 1.04378(11) 0.22606(10) 0.78251(9) 0.0163(3) Uani 1 1 d . . . . .
C35 C 0.62727(11) 0.80970(10) 0.40453(9) 0.0153(3) Uani 1 1 d . . . . .
C97 C 1.04165(11) 0.36980(11) 0.70971(9) 0.0173(3) Uani 1 1 d . . . . .
C30 C 0.53849(11) 0.85533(10) 0.38470(9) 0.0160(3) Uani 1 1 d . . . . .
C93 C 1.22103(11) 0.12012(11) 0.88363(9) 0.0185(4) Uani 1 1 d . . . . .
C87 C 1.20300(11) 0.32842(11) 0.90314(10) 0.0189(4) Uani 1 1 d . . . . .
C95 C 1.06132(11) 0.27706(10) 0.82227(9) 0.0157(3) Uani 1 1 d . . . . .
C59 C 0.93064(11) 0.21012(11) 1.19093(9) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.36376(11) 0.73075(11) 0.24748(9) 0.0176(4) Uani 1 1 d . . . . .
C71 C 1.27813(11) 0.26848(10) 1.15842(9) 0.0168(3) Uani 1 1 d . . . . .
C50 C 0.88328(11) 0.57205(11) 0.53435(9) 0.0175(4) Uani 1 1 d . . . . .
C88 C 1.13000(11) 0.30657(10) 0.93978(9) 0.0168(3) Uani 1 1 d . . . . .
C89 C 1.16923(11) 0.12233(11) 0.99831(9) 0.0181(4) Uani 1 1 d . . . . .
C106 C 0.94295(12) 0.18526(11) 0.95540(9) 0.0190(4) Uani 1 1 d . . . . .
C94 C 1.15865(11) 0.16146(10) 0.92913(9) 0.0158(3) Uani 1 1 d . . . . .
C53 C 0.79164(11) 0.72745(10) 0.52187(9) 0.0165(3) Uani 1 1 d . . . . .
C57 C 1.22512(11) 0.18062(10) 1.24902(9) 0.0166(3) Uani 1 1 d . . . . .
C40 C 0.69707(11) 0.64232(11) 0.35159(9) 0.0165(3) Uani 1 1 d . . . . .
C48 C 0.74822(10) 0.68332(10) 0.49166(9) 0.0153(3) Uani 1 1 d . . . . .
C39 C 0.69630(11) 0.58954(11) 0.30864(9) 0.0187(4) Uani 1 1 d . . . . .
C31 C 0.51286(12) 0.92761(11) 0.34140(9) 0.0186(4) Uani 1 1 d . . . . .
C60 C 0.89473(11) 0.15032(11) 1.18030(9) 0.0168(3) Uani 1 1 d . . . . .
C43 C 0.54350(11) 0.79075(11) 0.55990(9) 0.0170(3) Uani 1 1 d . . . . .
C33 C 0.67361(12) 0.91611(11) 0.32895(10) 0.0199(4) Uani 1 1 d . . . . .
C83 C 1.10622(12) 0.33976(11) 0.99984(9) 0.0193(4) Uani 1 1 d . . . . .
C98 C 1.02916(11) 0.31552(11) 0.67289(9) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.23124(11) 0.83113(11) 0.27637(9) 0.0181(4) Uani 1 1 d . . . . .
C55 C 1.06411(11) 0.16196(10) 1.26941(9) 0.0167(3) Uani 1 1 d . . . . .
C64 C 0.87599(12) 0.28886(11) 1.18092(9) 0.0187(4) Uani 1 1 d . . . . .
C19 C 0.25774(11) 0.75251(11) 0.55115(10) 0.0180(4) Uani 1 1 d . . . . .
C46 C 0.51619(11) 0.65559(11) 0.63161(10) 0.0199(4) Uani 1 1 d . . . . .
C99 C 1.02908(11) 0.24291(11) 0.71019(9) 0.0180(4) Uani 1 1 d . . . . .
C102 C 0.90797(12) 0.32052(11) 0.94380(9) 0.0204(4) Uani 1 1 d . . . . .
C32 C 0.58233(13) 0.95885(11) 0.31283(9) 0.0204(4) Uani 1 1 d . . . . .
C45 C 0.48700(11) 0.72141(12) 0.66237(10) 0.0216(4) Uani 1 1 d . . . . .
C51 C 0.92468(11) 0.61959(11) 0.55995(9) 0.0187(4) Uani 1 1 d . . . . .
C38 C 0.62035(12) 0.56188(11) 0.30958(10) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.16953(11) 0.87333(11) 0.32216(10) 0.0187(4) Uani 1 1 d . . . . .
H3 H 0.1171 0.9102 0.3006 0.022 Uiso 1 1 calc R . . . .
C101 C 0.97651(11) 0.24994(11) 0.94097(9) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.17481(11) 0.86836(10) 0.39565(10) 0.0174(3) Uani 1 1 d . . . . .
C37 C 0.54563(11) 0.59012(11) 0.35198(10) 0.0190(4) Uani 1 1 d . . . . .
C18 C 0.25134(10) 0.82618(11) 0.50901(9) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.44337(11) 0.74491(11) 0.21288(9) 0.0184(4) Uani 1 1 d . . . . .
C90 C 1.22802(12) 0.04963(11) 1.02368(10) 0.0203(4) Uani 1 1 d . . . . .
C20 C 0.26208(12) 0.74565(12) 0.62453(10) 0.0224(4) Uani 1 1 d . . . . .
H20 H 0.2664 0.6976 0.6532 0.027 Uiso 1 1 calc R . . . .
C92 C 1.28247(12) 0.04643(12) 0.90546(10) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.33422(12) 0.66678(11) 0.23874(10) 0.0211(4) Uani 1 1 d . . . . .
C61 C 0.80173(12) 0.17103(12) 1.15888(9) 0.0211(4) Uani 1 1 d . . . . .
H61 H 0.7766 0.1324 1.1510 0.025 Uiso 1 1 calc R . . . .
C23 C 0.25131(11) 0.89089(11) 0.53959(10) 0.0184(4) Uani 1 1 d . . . . .
C52 C 0.87806(11) 0.69781(11) 0.55400(9) 0.0182(4) Uani 1 1 d . . . . .
C65 C 0.95217(11) 0.06484(11) 1.19174(9) 0.0188(4) Uani 1 1 d . . . . .
H65 H 1.0123 0.0609 1.2115 0.023 Uiso 1 1 calc R . . . .
C56 C 1.15824(12) 0.14967(11) 1.28587(9) 0.0185(4) Uani 1 1 d . . . . .
H56 H 1.1788 0.1155 1.3280 0.022 Uiso 1 1 calc R . . . .
C27 C 0.24858(11) 0.97029(11) 0.49567(10) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.2382 0.9689 0.4461 0.025 Uiso 1 1 calc R . . . .
C105 C 0.85024(12) 0.18967(12) 0.97019(10) 0.0224(4) Uani 1 1 d . . . . .
C72 C 1.34220(11) 0.24710(11) 1.10371(10) 0.0192(4) Uani 1 1 d . . . . .
C80 C 1.20863(11) 0.35991(11) 1.24896(10) 0.0192(4) Uani 1 1 d . . . . .
H80 H 1.1829 0.3169 1.2686 0.023 Uiso 1 1 calc R . . . .
C86 C 1.24217(12) 0.38219(11) 0.92104(11) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.47415(11) 0.81436(11) 0.22263(10) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.4631 0.8198 0.2725 0.024 Uiso 1 1 calc R . . . .
C62 C 0.74685(12) 0.24796(12) 1.14927(10) 0.0222(4) Uani 1 1 d . . . . .
H62 H 0.6854 0.2606 1.1351 0.027 Uiso 1 1 calc R . . . .
C76 C 1.27214(11) 0.33604(11) 1.18663(10) 0.0191(4) Uani 1 1 d . . . . .
C22 C 0.25553(12) 0.88024(12) 0.61345(10) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.2553 0.9222 0.6348 0.027 Uiso 1 1 calc R . . . .
C21 C 0.26007(12) 0.80878(13) 0.65554(10) 0.0239(4) Uani 1 1 d . . . . .
H21 H 0.2618 0.8033 0.7046 0.029 Uiso 1 1 calc R . . . .
C58 C 1.31366(12) 0.16606(11) 1.29048(10) 0.0210(4) Uani 1 1 d . . . . .
H58A H 1.3350 0.1120 1.3122 0.032 Uiso 1 1 calc GR . . . .
H58B H 1.3012 0.1980 1.3265 0.032 Uiso 1 1 calc GR . . . .
H58C H 1.3606 0.1790 1.2589 0.032 Uiso 1 1 calc GR . . . .
C63 C 0.78314(12) 0.30619(11) 1.16067(10) 0.0216(4) Uani 1 1 d . . . . .
H63 H 0.7453 0.3576 1.1548 0.026 Uiso 1 1 calc R . . . .
C103 C 0.81527(12) 0.32683(13) 0.95951(10) 0.0248(4) Uani 1 1 d . . . . .
C24 C 0.25479(12) 0.68376(11) 0.51756(10) 0.0206(4) Uani 1 1 d . . . . .
H24 H 0.2844 0.6894 0.4709 0.025 Uiso 1 1 calc R . . . .
C54 C 1.00392(12) 0.13833(12) 1.32960(10) 0.0219(4) Uani 1 1 d . . . . .
H54A H 0.9406 0.1697 1.3212 0.033 Uiso 1 1 calc GR . . . .
H54B H 1.0250 0.1460 1.3732 0.033 Uiso 1 1 calc GR . . . .
H54C H 1.0078 0.0842 1.3327 0.033 Uiso 1 1 calc GR . . . .
C85 C 1.20925(13) 0.41756(11) 0.97881(11) 0.0248(4) Uani 1 1 d . . . . .
C17 C 0.57747(12) 0.80431(12) 0.20830(10) 0.0244(4) Uani 1 1 d . . . . .
H17A H 0.6134 0.7554 0.2348 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5941 0.8463 0.2224 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.5898 0.8049 0.1586 0.037 Uiso 1 1 calc GR . . . .
C91 C 1.28610(12) 0.01017(11) 0.97543(11) 0.0241(4) Uani 1 1 d . . . . .
C68 C 0.91477(12) 0.35304(11) 1.19435(10) 0.0208(4) Uani 1 1 d . . . . .
H68 H 0.9822 0.3351 1.1877 0.025 Uiso 1 1 calc R . . . .
C77 C 1.35254(13) 0.17273(12) 1.07537(10) 0.0234(4) Uani 1 1 d . . . . .
H77 H 1.2902 0.1667 1.0742 0.028 Uiso 1 1 calc R . . . .
C10 C 0.49185(12) 0.69444(12) 0.16790(10) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.5439 0.7035 0.1438 0.029 Uiso 1 1 calc R . . . .
C84 C 1.13956(13) 0.39593(11) 1.01916(10) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.08520(11) 0.90622(12) 0.43176(10) 0.0228(4) Uani 1 1 d . . . . .
H5A H 0.0867 0.8816 0.4806 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.0336 0.9003 0.4086 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.0785 0.9608 0.4289 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.38636(13) 0.61732(13) 0.19391(11) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.3686 0.5742 0.1877 0.033 Uiso 1 1 calc R . . . .
C73 C 1.39829(12) 0.29448(12) 1.07789(11) 0.0248(4) Uani 1 1 d . . . . .
H73 H 1.4410 0.2808 1.0422 0.030 Uiso 1 1 calc R . . . .
C82 C 1.12715(13) 0.43366(12) 1.22711(11) 0.0253(4) Uani 1 1 d . . . . .
H82A H 1.1502 0.4742 1.2005 0.038 Uiso 1 1 calc GR . . . .
H82B H 1.0957 0.4507 1.2688 0.038 Uiso 1 1 calc GR . . . .
H82C H 1.0846 0.4222 1.1985 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.24885(12) 0.64947(12) 0.27664(10) 0.0221(4) Uani 1 1 d . . . . .
H12 H 0.2114 0.6971 0.2930 0.027 Uiso 1 1 calc R . . . .
C104 C 0.78615(12) 0.26076(13) 0.97223(10) 0.0257(4) Uani 1 1 d . . . . .
C66 C 0.90533(13) 0.01407(12) 1.24459(11) 0.0244(4) Uani 1 1 d . . . . .
H66A H 0.8923 0.0348 1.2878 0.037 Uiso 1 1 calc GR . . . .
H66B H 0.9460 -0.0384 1.2544 0.037 Uiso 1 1 calc GR . . . .
H66C H 0.8483 0.0140 1.2248 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.19673(12) 0.84256(12) 0.20130(10) 0.0249(4) Uani 1 1 d . . . . .
H1A H 0.2489 0.8305 0.1699 0.037 Uiso 1 1 calc GR . . . .
H1B H 0.1602 0.8959 0.1869 0.037 Uiso 1 1 calc GR . . . .
H1C H 0.1593 0.8085 0.1996 0.037 Uiso 1 1 calc GR . . . .
C79 C 1.39144(13) 0.17310(13) 1.00033(10) 0.0270(4) Uani 1 1 d . . . . .
H79A H 1.3565 0.2194 0.9697 0.040 Uiso 1 1 calc GR . . . .
H79B H 1.3869 0.1278 0.9836 0.040 Uiso 1 1 calc GR . . . .
H79C H 1.4554 0.1722 1.0004 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.34119(12) 0.98808(12) 0.50010(11) 0.0256(4) Uani 1 1 d . . . . .
H29A H 0.3534 0.9885 0.5485 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.3378 1.0382 0.4719 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.3903 0.9486 0.4827 0.038 Uiso 1 1 calc GR . . . .
C81 C 1.26509(13) 0.37231(12) 1.30738(10) 0.0247(4) Uani 1 1 d . . . . .
H81A H 1.3146 0.3254 1.3222 0.037 Uiso 1 1 calc GR . . . .
H81B H 1.2254 0.3847 1.3471 0.037 Uiso 1 1 calc GR . . . .
H81C H 1.2907 0.4146 1.2895 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.46403(14) 0.63142(13) 0.15857(11) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.4974 0.5983 0.1285 0.036 Uiso 1 1 calc R . . . .
C67 C 0.97045(13) 0.03401(12) 1.12183(10) 0.0248(4) Uani 1 1 d . . . . .
H67A H 0.9123 0.0389 1.1006 0.037 Uiso 1 1 calc GR . . . .
H67B H 1.0065 -0.0200 1.1307 0.037 Uiso 1 1 calc GR . . . .
H67C H 1.0040 0.0637 1.0902 0.037 Uiso 1 1 calc GR . . . .
C74 C 1.39166(14) 0.36139(13) 1.10431(12) 0.0300(4) Uani 1 1 d . . . . .
H74 H 1.4292 0.3928 1.0860 0.036 Uiso 1 1 calc R . . . .
C28 C 0.16865(13) 1.03598(12) 0.51910(12) 0.0279(4) Uani 1 1 d . . . . .
H28A H 0.1113 1.0233 0.5185 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.1645 1.0842 0.4872 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.1803 1.0414 0.5662 0.042 Uiso 1 1 calc GR . . . .
C75 C 1.32901(13) 0.38174(13) 1.15806(11) 0.0275(4) Uani 1 1 d . . . . .
H75 H 1.3249 0.4270 1.1754 0.033 Uiso 1 1 calc R . . . .
C25 C 0.15418(14) 0.68653(14) 0.50549(13) 0.0338(5) Uani 1 1 d . . . . .
H25A H 0.1218 0.6848 0.5500 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.1537 0.6425 0.4848 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.1241 0.7340 0.4741 0.051 Uiso 1 1 calc GR . . . .
C70 C 0.87793(14) 0.42976(12) 1.14297(12) 0.0289(4) Uani 1 1 d . . . . .
H70A H 0.8842 0.4199 1.0953 0.043 Uiso 1 1 calc GR . . . .
H70B H 0.9128 0.4647 1.1483 0.043 Uiso 1 1 calc GR . . . .
H70C H 0.8136 0.4530 1.1530 0.043 Uiso 1 1 calc GR . . . .
C69 C 0.89706(16) 0.36667(14) 1.27076(11) 0.0323(5) Uani 1 1 d . . . . .
H69A H 0.8314 0.3828 1.2795 0.049 Uiso 1 1 calc GR . . . .
H69B H 0.9232 0.4067 1.2781 0.049 Uiso 1 1 calc GR . . . .
H69C H 0.9255 0.3191 1.3027 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.41665(14) 0.89088(13) 0.17819(12) 0.0313(5) Uani 1 1 d . . . . .
H16A H 0.4215 0.8863 0.1290 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.4396 0.9329 0.1850 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.3528 0.9014 0.1927 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.27338(13) 0.58420(14) 0.34148(12) 0.0318(5) Uani 1 1 d . . . . .
H14A H 0.3139 0.5377 0.3274 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.2176 0.5739 0.3616 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.3040 0.6000 0.3760 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.30743(15) 0.60418(13) 0.55933(13) 0.0333(5) Uani 1 1 d . . . . .
H26A H 0.3696 0.6038 0.5683 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.3095 0.5642 0.5324 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.2763 0.5944 0.6036 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.18921(14) 0.62919(16) 0.22575(13) 0.0371(6) Uani 1 1 d . . . . .
H13A H 0.1711 0.6715 0.1864 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.1347 0.6207 0.2501 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.2243 0.5826 0.2088 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.64359(12) 0.72265(11) 0.45549(10) 0.0139(4) Uani 1 1 d . . . . .
B2 B 1.08128(12) 0.24886(12) 0.90833(10) 0.0152(4) Uani 1 1 d . . . . .
C78 C 1.4110(2) 0.10107(14) 1.12418(13) 0.0494(7) Uani 1 1 d . . . . .
H78A H 1.4712 0.1070 1.1302 0.074 Uiso 1 1 calc GR . . . .
H78B H 1.4180 0.0554 1.1037 0.074 Uiso 1 1 calc GR . . . .
H78C H 1.3809 0.0955 1.1695 0.074 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F6 2.0560(10) . ?
Mg1 F1 2.0290(12) . ?
Mg1 N1 1.9878(16) . ?
Mg1 N2 1.9836(15) . ?
Mg2 F26 2.0325(12) . ?
Mg2 F21 2.0508(11) . ?
Mg2 N4 1.9928(15) . ?
Mg2 N3 1.9787(16) . ?
F6 C36 1.4161(18) . ?
F1 C30 1.406(2) . ?
F26 C89 1.409(2) . ?
F20 C53 1.351(2) . ?
F11 C43 1.353(2) . ?
F15 C47 1.351(2) . ?
F17 C50 1.340(2) . ?
F25 C87 1.341(2) . ?
F35 C100 1.349(2) . ?
F30 C93 1.342(2) . ?
F40 C106 1.347(2) . ?
F10 C40 1.345(2) . ?
F31 C96 1.352(2) . ?
F16 C49 1.354(2) . ?
F21 C83 1.410(2) . ?
F5 C34 1.3397(19) . ?
F32 C97 1.337(2) . ?
F34 C99 1.343(2) . ?
F36 C102 1.344(2) . ?
F33 C98 1.336(2) . ?
F2 C31 1.3422(19) . ?
F4 C33 1.336(2) . ?
F9 C39 1.335(2) . ?
F12 C44 1.339(2) . ?
F14 C46 1.344(2) . ?
F18 C51 1.3387(18) . ?
F8 C38 1.333(2) . ?
F3 C32 1.333(2) . ?
F19 C52 1.348(2) . ?
F27 C90 1.338(2) . ?
F24 C86 1.337(2) . ?
F7 C37 1.334(2) . ?
F13 C45 1.333(2) . ?
F29 C92 1.342(2) . ?
F39 C105 1.345(2) . ?
F28 C91 1.333(2) . ?
F22 C84 1.333(2) . ?
F38 C104 1.340(2) . ?
F23 C85 1.332(2) . ?
F37 C103 1.338(2) . ?
N1 C6 1.438(2) . ?
N1 C2 1.342(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.436(2) . ?
N4 C71 1.443(2) . ?
N4 C57 1.345(2) . ?
N3 C59 1.444(2) . ?
N3 C55 1.329(2) . ?
C42 C47 1.396(3) . ?
C42 C43 1.395(3) . ?
C42 B1 1.658(3) . ?
C36 C41 1.380(2) . ?
C36 C37 1.379(3) . ?
C47 C46 1.382(3) . ?
C96 C97 1.385(2) . ?
C96 C95 1.394(2) . ?
C49 C50 1.389(2) . ?
C49 C48 1.389(2) . ?
C34 C35 1.392(3) . ?
C34 C33 1.388(3) . ?
C41 C40 1.399(2) . ?
C41 B1 1.655(3) . ?
C44 C43 1.385(3) . ?
C44 C45 1.380(3) . ?
C100 C95 1.396(3) . ?
C100 C99 1.381(2) . ?
C35 C30 1.380(2) . ?
C35 B1 1.659(3) . ?
C97 C98 1.378(3) . ?
C30 C31 1.379(2) . ?
C93 C94 1.394(2) . ?
C93 C92 1.389(3) . ?
C87 C88 1.390(3) . ?
C87 C86 1.385(3) . ?
C95 B2 1.654(2) . ?
C59 C60 1.402(3) . ?
C59 C64 1.409(3) . ?
C6 C11 1.406(2) . ?
C6 C7 1.405(3) . ?
C71 C72 1.414(2) . ?
C71 C76 1.411(3) . ?
C50 C51 1.377(3) . ?
C88 C83 1.381(3) . ?
C88 B2 1.660(3) . ?
C89 C94 1.379(3) . ?
C89 C90 1.374(3) . ?
C106 C101 1.392(3) . ?
C106 C105 1.392(3) . ?
C94 B2 1.663(2) . ?
C53 C48 1.393(3) . ?
C53 C52 1.385(2) . ?
C57 C56 1.394(3) . ?
C57 C58 1.522(2) . ?
C40 C39 1.381(3) . ?
C48 B1 1.659(2) . ?
C39 C38 1.379(3) . ?
C31 C32 1.376(3) . ?
C60 C61 1.404(2) . ?
C60 C65 1.521(2) . ?
C33 C32 1.384(3) . ?
C83 C84 1.380(3) . ?
C98 C99 1.382(3) . ?
C2 C3 1.400(3) . ?
C2 C1 1.517(2) . ?
C55 C56 1.414(2) . ?
C55 C54 1.507(3) . ?
C64 C63 1.401(2) . ?
C64 C68 1.520(3) . ?
C19 C18 1.412(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.524(3) . ?
C46 C45 1.378(3) . ?
C102 C101 1.397(3) . ?
C102 C103 1.388(3) . ?
C51 C52 1.375(3) . ?
C38 C37 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(3) . ?
C101 B2 1.662(2) . ?
C4 C5 1.516(2) . ?
C18 C23 1.411(3) . ?
C11 C15 1.516(3) . ?
C11 C10 1.396(3) . ?
C90 C91 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C92 C91 1.379(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.528(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(3) . ?
C23 C27 1.523(3) . ?
C23 C22 1.398(3) . ?
C65 H65 0.9800 . ?
C65 C66 1.530(3) . ?
C65 C67 1.529(3) . ?
C56 H56 0.9300 . ?
C27 H27 0.9800 . ?
C27 C29 1.534(3) . ?
C27 C28 1.538(2) . ?
C105 C104 1.372(3) . ?
C72 C77 1.514(3) . ?
C72 C73 1.390(3) . ?
C80 H80 0.9800 . ?
C80 C76 1.534(2) . ?
C80 C82 1.535(2) . ?
C80 C81 1.533(2) . ?
C86 C85 1.380(3) . ?
C15 H15 0.9800 . ?
C15 C17 1.528(2) . ?
C15 C16 1.531(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(3) . ?
C76 C75 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C63 H63 0.9300 . ?
C103 C104 1.376(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.532(3) . ?
C24 C26 1.527(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C85 C84 1.378(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C70 1.524(3) . ?
C68 C69 1.529(3) . ?
C77 H77 0.9800 . ?
C77 C79 1.524(3) . ?
C77 C78 1.522(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.380(3) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C14 1.530(3) . ?
C12 C13 1.527(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C9 H9 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C74 H74 0.9300 . ?
C74 C75 1.384(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C75 H75 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Mg1 F6 84.36(4) . . ?
N1 Mg1 F6 116.65(6) . . ?
N1 Mg1 F1 127.60(6) . . ?
N2 Mg1 F6 129.52(6) . . ?
N2 Mg1 F1 104.40(6) . . ?
N2 Mg1 N1 97.13(6) . . ?
F26 Mg2 F21 84.19(5) . . ?
N4 Mg2 F26 125.09(6) . . ?
N4 Mg2 F21 124.22(6) . . ?
N3 Mg2 F26 108.58(6) . . ?
N3 Mg2 F21 116.51(5) . . ?
N3 Mg2 N4 98.80(6) . . ?
C36 F6 Mg1 122.17(9) . . ?
C30 F1 Mg1 146.05(10) . . ?
C89 F26 Mg2 145.17(10) . . ?
C83 F21 Mg2 112.43(9) . . ?
C6 N1 Mg1 121.05(10) . . ?
C2 N1 Mg1 120.32(12) . . ?
C2 N1 C6 118.63(14) . . ?
C4 N2 Mg1 121.70(12) . . ?
C4 N2 C18 120.94(14) . . ?
C18 N2 Mg1 117.16(10) . . ?
C71 N4 Mg2 123.15(11) . . ?
C57 N4 Mg2 117.32(12) . . ?
C57 N4 C71 119.37(14) . . ?
C59 N3 Mg2 117.46(11) . . ?
C55 N3 Mg2 120.30(12) . . ?
C55 N3 C59 122.16(15) . . ?
C47 C42 B1 121.79(15) . . ?
C43 C42 C47 112.80(16) . . ?
C43 C42 B1 124.30(16) . . ?
C41 C36 F6 119.74(16) . . ?
C37 C36 F6 113.89(15) . . ?
C37 C36 C41 126.36(16) . . ?
F15 C47 C42 119.63(15) . . ?
F15 C47 C46 115.92(16) . . ?
C46 C47 C42 124.41(17) . . ?
F31 C96 C97 114.96(16) . . ?
F31 C96 C95 120.82(15) . . ?
C97 C96 C95 124.22(17) . . ?
F16 C49 C50 114.24(15) . . ?
F16 C49 C48 121.33(14) . . ?
C48 C49 C50 124.43(17) . . ?
F5 C34 C35 121.24(16) . . ?
F5 C34 C33 115.29(16) . . ?
C33 C34 C35 123.46(15) . . ?
C36 C41 C40 111.41(16) . . ?
C36 C41 B1 129.17(15) . . ?
C40 C41 B1 119.37(15) . . ?
F12 C44 C43 120.41(18) . . ?
F12 C44 C45 119.83(16) . . ?
C45 C44 C43 119.74(17) . . ?
F35 C100 C95 119.19(15) . . ?
F35 C100 C99 116.10(16) . . ?
C99 C100 C95 124.70(17) . . ?
C34 C35 B1 127.83(14) . . ?
C30 C35 C34 112.01(16) . . ?
C30 C35 B1 119.98(15) . . ?
F32 C97 C96 120.37(17) . . ?
F32 C97 C98 119.69(16) . . ?
C98 C97 C96 119.94(17) . . ?
C35 C30 F1 118.73(15) . . ?
C31 C30 F1 113.78(14) . . ?
C31 C30 C35 127.49(17) . . ?
F30 C93 C94 121.43(15) . . ?
F30 C93 C92 115.12(15) . . ?
C92 C93 C94 123.45(17) . . ?
F25 C87 C88 119.43(17) . . ?
F25 C87 C86 116.30(17) . . ?
C86 C87 C88 124.26(17) . . ?
C96 C95 C100 112.91(15) . . ?
C96 C95 B2 126.95(16) . . ?
C100 C95 B2 120.09(16) . . ?
C60 C59 N3 120.31(15) . . ?
C60 C59 C64 121.78(15) . . ?
C64 C59 N3 117.59(16) . . ?
C11 C6 N1 118.65(17) . . ?
C7 C6 N1 119.76(16) . . ?
C7 C6 C11 121.51(16) . . ?
C72 C71 N4 119.50(17) . . ?
C76 C71 N4 119.87(15) . . ?
C76 C71 C72 120.57(17) . . ?
F17 C50 C49 119.95(17) . . ?
F17 C50 C51 120.56(15) . . ?
C51 C50 C49 119.47(16) . . ?
C87 C88 B2 119.86(16) . . ?
C83 C88 C87 111.91(17) . . ?
C83 C88 B2 128.21(16) . . ?
C94 C89 F26 118.37(15) . . ?
C90 C89 F26 113.81(16) . . ?
C90 C89 C94 127.81(17) . . ?
F40 C106 C101 121.01(15) . . ?
F40 C106 C105 115.08(17) . . ?
C105 C106 C101 123.90(17) . . ?
C93 C94 B2 127.31(16) . . ?
C89 C94 C93 111.86(15) . . ?
C89 C94 B2 120.80(15) . . ?
F20 C53 C48 119.59(14) . . ?
F20 C53 C52 116.25(16) . . ?
C52 C53 C48 124.14(16) . . ?
N4 C57 C56 125.41(15) . . ?
N4 C57 C58 119.83(16) . . ?
C56 C57 C58 114.72(15) . . ?
F10 C40 C41 118.85(16) . . ?
F10 C40 C39 116.22(15) . . ?
C39 C40 C41 124.90(17) . . ?
C49 C48 C53 113.19(14) . . ?
C49 C48 B1 125.24(16) . . ?
C53 C48 B1 121.34(15) . . ?
F9 C39 C40 120.67(16) . . ?
F9 C39 C38 119.74(17) . . ?
C38 C39 C40 119.58(16) . . ?
F2 C31 C30 120.87(16) . . ?
F2 C31 C32 121.30(16) . . ?
C32 C31 C30 117.81(15) . . ?
C59 C60 C61 117.98(16) . . ?
C59 C60 C65 122.61(15) . . ?
C61 C60 C65 119.41(17) . . ?
F11 C43 C42 120.56(16) . . ?
F11 C43 C44 114.82(16) . . ?
C44 C43 C42 124.60(18) . . ?
F4 C33 C34 120.12(16) . . ?
F4 C33 C32 119.11(17) . . ?
C32 C33 C34 120.76(17) . . ?
C88 C83 F21 120.09(17) . . ?
C84 C83 F21 113.40(16) . . ?
C84 C83 C88 126.50(18) . . ?
F33 C98 C97 121.04(17) . . ?
F33 C98 C99 120.40(17) . . ?
C97 C98 C99 118.56(16) . . ?
N1 C2 C3 124.41(16) . . ?
N1 C2 C1 119.86(16) . . ?
C3 C2 C1 115.69(14) . . ?
N3 C55 C56 123.23(17) . . ?
N3 C55 C54 120.49(15) . . ?
C56 C55 C54 116.27(15) . . ?
C59 C64 C68 121.43(15) . . ?
C63 C64 C59 117.92(18) . . ?
C63 C64 C68 120.61(16) . . ?
C18 C19 C24 120.83(16) . . ?
C20 C19 C18 118.03(18) . . ?
C20 C19 C24 121.06(17) . . ?
F14 C46 C47 120.60(17) . . ?
F14 C46 C45 119.29(17) . . ?
C45 C46 C47 120.08(18) . . ?
F34 C99 C100 120.87(17) . . ?
F34 C99 C98 119.64(15) . . ?
C100 C99 C98 119.49(17) . . ?
F36 C102 C101 119.62(16) . . ?
F36 C102 C103 116.16(16) . . ?
C103 C102 C101 124.18(19) . . ?
F3 C32 C31 120.53(16) . . ?
F3 C32 C33 121.06(17) . . ?
C31 C32 C33 118.40(17) . . ?
F13 C45 C44 120.96(18) . . ?
F13 C45 C46 120.66(18) . . ?
C46 C45 C44 118.36(17) . . ?
F18 C51 C50 120.83(16) . . ?
F18 C51 C52 120.40(17) . . ?
C52 C51 C50 118.74(15) . . ?
F8 C38 C39 120.39(16) . . ?
F8 C38 C37 121.04(17) . . ?
C37 C38 C39 118.57(17) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.75(15) . . ?
C4 C3 H3 115.1 . . ?
C106 C101 C102 113.37(16) . . ?
C106 C101 B2 124.83(15) . . ?
C102 C101 B2 120.81(16) . . ?
N2 C4 C3 123.82(15) . . ?
N2 C4 C5 120.40(16) . . ?
C3 C4 C5 115.77(15) . . ?
F7 C37 C36 120.67(16) . . ?
F7 C37 C38 120.65(17) . . ?
C38 C37 C36 118.67(17) . . ?
C19 C18 N2 117.76(16) . . ?
C23 C18 N2 120.66(16) . . ?
C23 C18 C19 121.43(16) . . ?
C6 C11 C15 120.89(16) . . ?
C10 C11 C6 118.18(18) . . ?
C10 C11 C15 120.91(17) . . ?
F27 C90 C89 121.36(16) . . ?
F27 C90 C91 121.04(16) . . ?
C89 C90 C91 117.60(17) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.39(18) . . ?
C21 C20 H20 119.3 . . ?
F29 C92 C93 120.06(17) . . ?
F29 C92 C91 119.09(16) . . ?
C91 C92 C93 120.85(17) . . ?
C6 C7 C12 122.47(16) . . ?
C8 C7 C6 117.87(18) . . ?
C8 C7 C12 119.65(18) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.04(19) . . ?
C62 C61 H61 119.5 . . ?
C18 C23 C27 122.88(16) . . ?
C22 C23 C18 117.73(18) . . ?
C22 C23 C27 119.38(18) . . ?
F19 C52 C53 120.22(16) . . ?
F19 C52 C51 119.88(15) . . ?
C51 C52 C53 119.89(17) . . ?
C60 C65 H65 108.0 . . ?
C60 C65 C66 111.42(15) . . ?
C60 C65 C67 111.38(15) . . ?
C66 C65 H65 108.0 . . ?
C67 C65 H65 108.0 . . ?
C67 C65 C66 110.00(16) . . ?
C57 C56 C55 130.31(16) . . ?
C57 C56 H56 114.8 . . ?
C55 C56 H56 114.8 . . ?
C23 C27 H27 108.1 . . ?
C23 C27 C29 111.08(14) . . ?
C23 C27 C28 111.48(16) . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 109.80(16) . . ?
C28 C27 H27 108.1 . . ?
F39 C105 C106 120.14(18) . . ?
F39 C105 C104 119.87(17) . . ?
C104 C105 C106 119.99(19) . . ?
C71 C72 C77 121.10(17) . . ?
C73 C72 C71 118.58(18) . . ?
C73 C72 C77 120.28(17) . . ?
C76 C80 H80 108.0 . . ?
C76 C80 C82 113.00(15) . . ?
C82 C80 H80 108.0 . . ?
C81 C80 H80 108.0 . . ?
C81 C80 C76 110.12(14) . . ?
C81 C80 C82 109.65(16) . . ?
F24 C86 C87 120.60(18) . . ?
F24 C86 C85 119.29(18) . . ?
C85 C86 C87 120.10(18) . . ?
C11 C15 H15 106.9 . . ?
C11 C15 C17 113.92(15) . . ?
C11 C15 C16 112.37(16) . . ?
C17 C15 H15 106.9 . . ?
C17 C15 C16 109.52(16) . . ?
C16 C15 H15 106.9 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.24(16) . . ?
C63 C62 H62 119.9 . . ?
C71 C76 C80 123.31(17) . . ?
C75 C76 C71 118.29(17) . . ?
C75 C76 C80 118.37(18) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.51(19) . . ?
C21 C22 H22 119.2 . . ?
C20 C21 C22 119.89(17) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.02(17) . . ?
C62 C63 H63 119.5 . . ?
F37 C103 C102 120.61(19) . . ?
F37 C103 C104 119.67(17) . . ?
C104 C103 C102 119.65(18) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C25 110.63(15) . . ?
C19 C24 C26 113.89(16) . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C25 110.17(17) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F23 C85 C86 120.70(19) . . ?
F23 C85 C84 120.83(19) . . ?
C84 C85 C86 118.47(19) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F28 C91 C90 120.79(18) . . ?
F28 C91 C92 120.85(17) . . ?
C92 C91 C90 118.33(17) . . ?
C64 C68 H68 107.3 . . ?
C64 C68 C70 113.29(16) . . ?
C64 C68 C69 111.15(17) . . ?
C70 C68 H68 107.3 . . ?
C70 C68 C69 110.10(17) . . ?
C69 C68 H68 107.3 . . ?
C72 C77 H77 107.0 . . ?
C72 C77 C79 114.61(17) . . ?
C72 C77 C78 111.83(18) . . ?
C79 C77 H77 107.0 . . ?
C78 C77 H77 107.0 . . ?
C78 C77 C79 109.09(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.21(18) . . ?
C9 C10 H10 119.4 . . ?
F22 C84 C83 120.72(19) . . ?
F22 C84 C85 120.95(18) . . ?
C85 C84 C83 118.33(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.18(18) . . ?
C74 C73 H73 119.4 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C14 113.05(14) . . ?
C14 C12 H12 107.7 . . ?
C13 C12 C7 110.85(16) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 109.67(19) . . ?
F38 C104 C105 120.6(2) . . ?
F38 C104 C103 120.54(18) . . ?
C105 C104 C103 118.90(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C10 C9 C8 120.05(18) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.9(2) . . ?
C75 C74 H74 120.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.5(2) . . ?
C74 C75 H75 119.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C42 B1 C35 112.25(13) . . ?
C42 B1 C48 101.97(13) . . ?
C41 B1 C42 115.61(14) . . ?
C41 B1 C35 101.99(13) . . ?
C41 B1 C48 110.39(13) . . ?
C35 B1 C48 115.17(14) . . ?
C95 B2 C88 111.49(15) . . ?
C95 B2 C94 113.53(14) . . ?
C95 B2 C101 102.63(12) . . ?
C88 B2 C94 102.60(13) . . ?
C88 B2 C101 114.75(14) . . ?
C101 B2 C94 112.25(15) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 F6 C36 C41 85.91(16) . . . . ?
Mg1 F6 C36 C37 -94.60(16) . . . . ?
Mg1 F1 C30 C35 -100.69(19) . . . . ?
Mg1 F1 C30 C31 79.7(2) . . . . ?
Mg1 N1 C6 C11 -71.74(19) . . . . ?
Mg1 N1 C6 C7 105.12(16) . . . . ?
Mg1 N1 C2 C3 -10.6(3) . . . . ?
Mg1 N1 C2 C1 171.76(14) . . . . ?
Mg1 N2 C4 C3 -2.6(3) . . . . ?
Mg1 N2 C4 C5 176.00(14) . . . . ?
Mg1 N2 C18 C19 -67.21(17) . . . . ?
Mg1 N2 C18 C23 108.33(14) . . . . ?
Mg2 F26 C89 C94 -96.0(2) . . . . ?
Mg2 F26 C89 C90 84.8(2) . . . . ?
Mg2 F21 C83 C88 90.44(15) . . . . ?
Mg2 F21 C83 C84 -88.76(14) . . . . ?
Mg2 N4 C71 C72 -72.37(18) . . . . ?
Mg2 N4 C71 C76 104.65(16) . . . . ?
Mg2 N4 C57 C56 -12.1(2) . . . . ?
Mg2 N4 C57 C58 170.28(12) . . . . ?
Mg2 N3 C59 C60 102.88(17) . . . . ?
Mg2 N3 C59 C64 -70.77(18) . . . . ?
Mg2 N3 C55 C56 0.8(2) . . . . ?
Mg2 N3 C55 C54 179.80(13) . . . . ?
F6 C36 C41 C40 -172.10(14) . . . . ?
F6 C36 C41 B1 10.4(3) . . . . ?
F6 C36 C37 F7 -5.6(2) . . . . ?
F6 C36 C37 C38 175.33(14) . . . . ?
F1 C30 C31 F2 -0.6(2) . . . . ?
F1 C30 C31 C32 -179.19(15) . . . . ?
F26 C89 C94 C93 177.25(15) . . . . ?
F26 C89 C94 B2 -0.7(3) . . . . ?
F26 C89 C90 F27 0.1(3) . . . . ?
F26 C89 C90 C91 -179.24(16) . . . . ?
F20 C53 C48 C49 -174.59(15) . . . . ?
F20 C53 C48 B1 0.1(2) . . . . ?
F20 C53 C52 F19 -3.0(2) . . . . ?
F20 C53 C52 C51 176.07(16) . . . . ?
F15 C47 C46 F14 -0.3(2) . . . . ?
F15 C47 C46 C45 177.49(14) . . . . ?
F17 C50 C51 F18 1.9(3) . . . . ?
F17 C50 C51 C52 -176.28(16) . . . . ?
F25 C87 C88 C83 175.87(14) . . . . ?
F25 C87 C88 B2 -5.6(2) . . . . ?
F25 C87 C86 F24 0.3(2) . . . . ?
F25 C87 C86 C85 179.37(15) . . . . ?
F35 C100 C95 C96 -176.22(13) . . . . ?
F35 C100 C95 B2 1.3(2) . . . . ?
F35 C100 C99 F34 -1.6(2) . . . . ?
F35 C100 C99 C98 179.18(14) . . . . ?
F30 C93 C94 C89 -176.62(16) . . . . ?
F30 C93 C94 B2 1.2(3) . . . . ?
F30 C93 C92 F29 -0.7(3) . . . . ?
F30 C93 C92 C91 178.72(18) . . . . ?
F40 C106 C101 C102 179.71(15) . . . . ?
F40 C106 C101 B2 11.1(3) . . . . ?
F40 C106 C105 F39 -0.6(2) . . . . ?
F40 C106 C105 C104 -179.87(16) . . . . ?
F10 C40 C39 F9 1.0(2) . . . . ?
F10 C40 C39 C38 179.74(15) . . . . ?
F31 C96 C97 F32 1.8(2) . . . . ?
F31 C96 C97 C98 -178.19(14) . . . . ?
F31 C96 C95 C100 175.46(13) . . . . ?
F31 C96 C95 B2 -1.9(2) . . . . ?
F16 C49 C50 F17 -1.5(2) . . . . ?
F16 C49 C50 C51 179.79(15) . . . . ?
F16 C49 C48 C53 177.06(15) . . . . ?
F16 C49 C48 B1 2.6(3) . . . . ?
F21 C83 C84 F22 -6.6(2) . . . . ?
F21 C83 C84 C85 173.23(14) . . . . ?
F5 C34 C35 C30 -177.42(16) . . . . ?
F5 C34 C35 B1 -2.3(3) . . . . ?
F5 C34 C33 F4 -1.5(2) . . . . ?
F5 C34 C33 C32 178.41(16) . . . . ?
F32 C97 C98 F33 0.8(2) . . . . ?
F32 C97 C98 C99 -178.57(14) . . . . ?
F36 C102 C101 C106 -177.29(15) . . . . ?
F36 C102 C101 B2 -8.1(2) . . . . ?
F36 C102 C103 F37 -0.8(3) . . . . ?
F36 C102 C103 C104 176.36(17) . . . . ?
F33 C98 C99 F34 -0.3(2) . . . . ?
F33 C98 C99 C100 178.93(15) . . . . ?
F2 C31 C32 F3 0.0(3) . . . . ?
F2 C31 C32 C33 -178.42(17) . . . . ?
F4 C33 C32 F3 1.7(3) . . . . ?
F4 C33 C32 C31 -179.91(16) . . . . ?
F9 C39 C38 F8 1.1(2) . . . . ?
F9 C39 C38 C37 -179.08(15) . . . . ?
F12 C44 C43 F11 0.2(2) . . . . ?
F12 C44 C43 C42 178.80(14) . . . . ?
F12 C44 C45 F13 -1.1(2) . . . . ?
F12 C44 C45 C46 -179.28(15) . . . . ?
F14 C46 C45 F13 0.6(2) . . . . ?
F14 C46 C45 C44 178.78(15) . . . . ?
F18 C51 C52 F19 0.0(3) . . . . ?
F18 C51 C52 C53 -179.06(16) . . . . ?
F8 C38 C37 F7 0.1(3) . . . . ?
F8 C38 C37 C36 179.16(15) . . . . ?
F27 C90 C91 F28 -0.3(3) . . . . ?
F27 C90 C91 C92 -178.45(18) . . . . ?
F24 C86 C85 F23 1.6(2) . . . . ?
F24 C86 C85 C84 -178.60(15) . . . . ?
F29 C92 C91 F28 0.2(3) . . . . ?
F29 C92 C91 C90 178.33(18) . . . . ?
F39 C105 C104 F38 -0.2(3) . . . . ?
F39 C105 C104 C103 -179.32(17) . . . . ?
F23 C85 C84 F22 -0.3(3) . . . . ?
F23 C85 C84 C83 179.91(15) . . . . ?
F37 C103 C104 F38 -0.9(3) . . . . ?
F37 C103 C104 C105 178.21(17) . . . . ?
N1 C6 C11 C15 -3.4(2) . . . . ?
N1 C6 C11 C10 178.20(15) . . . . ?
N1 C6 C7 C8 -177.14(16) . . . . ?
N1 C6 C7 C12 2.3(2) . . . . ?
N1 C2 C3 C4 -6.9(3) . . . . ?
N2 C18 C23 C27 2.0(2) . . . . ?
N2 C18 C23 C22 -176.91(14) . . . . ?
N4 C71 C72 C77 -5.9(2) . . . . ?
N4 C71 C72 C73 176.31(15) . . . . ?
N4 C71 C76 C80 6.9(2) . . . . ?
N4 C71 C76 C75 -175.40(16) . . . . ?
N4 C57 C56 C55 -9.2(3) . . . . ?
N3 C59 C60 C61 -173.15(16) . . . . ?
N3 C59 C60 C65 7.4(3) . . . . ?
N3 C59 C64 C63 174.36(16) . . . . ?
N3 C59 C64 C68 -8.0(2) . . . . ?
N3 C55 C56 C57 16.0(3) . . . . ?
C42 C47 C46 F14 -178.31(15) . . . . ?
C42 C47 C46 C45 -0.5(3) . . . . ?
C36 C41 C40 F10 175.46(14) . . . . ?
C36 C41 C40 C39 -6.7(2) . . . . ?
C36 C41 B1 C42 18.0(2) . . . . ?
C36 C41 B1 C35 -104.08(19) . . . . ?
C36 C41 B1 C48 133.04(17) . . . . ?
C47 C42 C43 F11 178.53(13) . . . . ?
C47 C42 C43 C44 0.0(2) . . . . ?
C47 C42 B1 C41 46.4(2) . . . . ?
C47 C42 B1 C35 162.79(14) . . . . ?
C47 C42 B1 C48 -73.40(19) . . . . ?
C47 C46 C45 F13 -177.25(15) . . . . ?
C47 C46 C45 C44 0.9(2) . . . . ?
C96 C97 C98 F33 -179.15(14) . . . . ?
C96 C97 C98 C99 1.4(2) . . . . ?
C96 C95 B2 C88 -19.6(2) . . . . ?
C96 C95 B2 C94 -134.87(17) . . . . ?
C96 C95 B2 C101 103.74(18) . . . . ?
C49 C50 C51 F18 -179.37(16) . . . . ?
C49 C50 C51 C52 2.4(3) . . . . ?
C49 C48 B1 C42 96.15(19) . . . . ?
C49 C48 B1 C41 -27.2(2) . . . . ?
C49 C48 B1 C35 -142.03(17) . . . . ?
C34 C35 C30 F1 177.83(14) . . . . ?
C34 C35 C30 C31 -2.6(3) . . . . ?
C34 C35 B1 C42 135.75(18) . . . . ?
C34 C35 B1 C41 -99.90(19) . . . . ?
C34 C35 B1 C48 19.7(3) . . . . ?
C34 C33 C32 F3 -178.25(16) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
C41 C36 C37 F7 173.83(16) . . . . ?
C41 C36 C37 C38 -5.2(3) . . . . ?
C41 C40 C39 F9 -176.88(15) . . . . ?
C41 C40 C39 C38 1.8(3) . . . . ?
C100 C95 B2 C88 163.26(14) . . . . ?
C100 C95 B2 C94 48.0(2) . . . . ?
C100 C95 B2 C101 -73.42(18) . . . . ?
C35 C34 C33 F4 178.26(16) . . . . ?
C35 C34 C33 C32 -1.8(3) . . . . ?
C35 C30 C31 F2 179.81(17) . . . . ?
C35 C30 C31 C32 1.2(3) . . . . ?
C97 C96 C95 C100 -4.7(2) . . . . ?
C97 C96 C95 B2 177.96(15) . . . . ?
C97 C98 C99 F34 179.09(14) . . . . ?
C97 C98 C99 C100 -1.7(2) . . . . ?
C30 C35 B1 C42 -49.5(2) . . . . ?
C30 C35 B1 C41 74.87(18) . . . . ?
C30 C35 B1 C48 -165.57(16) . . . . ?
C30 C31 C32 F3 178.57(16) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C93 C94 B2 C95 15.9(3) . . . . ?
C93 C94 B2 C88 -104.58(19) . . . . ?
C93 C94 B2 C101 131.72(18) . . . . ?
C93 C92 C91 F28 -179.22(18) . . . . ?
C93 C92 C91 C90 -1.1(3) . . . . ?
C87 C88 C83 F21 -170.99(13) . . . . ?
C87 C88 C83 C84 8.1(2) . . . . ?
C87 C88 B2 C95 -45.24(19) . . . . ?
C87 C88 B2 C94 76.62(18) . . . . ?
C87 C88 B2 C101 -161.36(14) . . . . ?
C87 C86 C85 F23 -177.43(15) . . . . ?
C87 C86 C85 C84 2.4(3) . . . . ?
C95 C96 C97 F32 -178.00(14) . . . . ?
C95 C96 C97 C98 2.0(2) . . . . ?
C95 C100 C99 F34 177.72(14) . . . . ?
C95 C100 C99 C98 -1.5(3) . . . . ?
C59 N3 C55 C56 -175.88(17) . . . . ?
C59 N3 C55 C54 3.1(3) . . . . ?
C59 C60 C61 C62 -0.7(3) . . . . ?
C59 C60 C65 C66 124.13(18) . . . . ?
C59 C60 C65 C67 -112.62(19) . . . . ?
C59 C64 C63 C62 -1.5(3) . . . . ?
C59 C64 C68 C70 144.41(17) . . . . ?
C59 C64 C68 C69 -91.0(2) . . . . ?
C6 N1 C2 C3 168.48(18) . . . . ?
C6 N1 C2 C1 -9.1(3) . . . . ?
C6 C11 C15 C17 156.25(16) . . . . ?
C6 C11 C15 C16 -78.5(2) . . . . ?
C6 C11 C10 C9 -1.4(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C6 C7 C12 C14 -101.1(2) . . . . ?
C6 C7 C12 C13 135.29(19) . . . . ?
C71 N4 C57 C56 163.47(17) . . . . ?
C71 N4 C57 C58 -14.2(2) . . . . ?
C71 C72 C77 C79 156.27(16) . . . . ?
C71 C72 C77 C78 -78.9(2) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
C71 C76 C75 C74 -1.3(3) . . . . ?
C50 C49 C48 C53 -2.4(3) . . . . ?
C50 C49 C48 B1 -176.85(16) . . . . ?
C50 C51 C52 F19 178.23(16) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C88 C87 C86 F24 -178.64(15) . . . . ?
C88 C87 C86 C85 0.4(3) . . . . ?
C88 C83 C84 F22 174.28(15) . . . . ?
C88 C83 C84 C85 -5.9(3) . . . . ?
C89 C94 B2 C95 -166.53(16) . . . . ?
C89 C94 B2 C88 73.0(2) . . . . ?
C89 C94 B2 C101 -50.7(2) . . . . ?
C89 C90 C91 F28 179.08(18) . . . . ?
C89 C90 C91 C92 0.9(3) . . . . ?
C106 C101 B2 C95 95.11(19) . . . . ?
C106 C101 B2 C88 -143.78(16) . . . . ?
C106 C101 B2 C94 -27.2(2) . . . . ?
C106 C105 C104 F38 179.11(16) . . . . ?
C106 C105 C104 C103 0.0(3) . . . . ?
C94 C93 C92 F29 179.33(17) . . . . ?
C94 C93 C92 C91 -1.3(3) . . . . ?
C94 C89 C90 F27 -178.97(18) . . . . ?
C94 C89 C90 C91 1.6(3) . . . . ?
C53 C48 B1 C42 -77.91(19) . . . . ?
C53 C48 B1 C41 158.72(15) . . . . ?
C53 C48 B1 C35 43.9(2) . . . . ?
C57 N4 C71 C72 112.36(18) . . . . ?
C57 N4 C71 C76 -70.6(2) . . . . ?
C40 C41 B1 C42 -159.28(14) . . . . ?
C40 C41 B1 C35 78.64(17) . . . . ?
C40 C41 B1 C48 -44.2(2) . . . . ?
C40 C39 C38 F8 -177.67(15) . . . . ?
C40 C39 C38 C37 2.2(3) . . . . ?
C48 C49 C50 F17 177.96(16) . . . . ?
C48 C49 C50 C51 -0.7(3) . . . . ?
C48 C53 C52 F19 178.31(16) . . . . ?
C48 C53 C52 C51 -2.6(3) . . . . ?
C39 C38 C37 F7 -179.76(15) . . . . ?
C39 C38 C37 C36 -0.7(3) . . . . ?
C60 C59 C64 C63 0.8(3) . . . . ?
C60 C59 C64 C68 178.44(16) . . . . ?
C60 C61 C62 C63 0.0(3) . . . . ?
C43 C42 C47 F15 -177.91(13) . . . . ?
C43 C42 C47 C46 0.0(2) . . . . ?
C43 C42 B1 C41 -146.59(15) . . . . ?
C43 C42 B1 C35 -30.2(2) . . . . ?
C43 C42 B1 C48 93.64(17) . . . . ?
C43 C44 C45 F13 177.28(15) . . . . ?
C43 C44 C45 C46 -0.9(2) . . . . ?
C33 C34 C35 C30 2.8(3) . . . . ?
C33 C34 C35 B1 177.93(17) . . . . ?
C83 C88 B2 C95 133.08(17) . . . . ?
C83 C88 B2 C94 -105.07(18) . . . . ?
C83 C88 B2 C101 17.0(2) . . . . ?
C2 N1 C6 C11 109.16(19) . . . . ?
C2 N1 C6 C7 -74.0(2) . . . . ?
C2 C3 C4 N2 14.6(3) . . . . ?
C2 C3 C4 C5 -164.1(2) . . . . ?
C55 N3 C59 C60 -80.3(2) . . . . ?
C55 N3 C59 C64 106.0(2) . . . . ?
C64 C59 C60 C61 0.2(3) . . . . ?
C64 C59 C60 C65 -179.17(16) . . . . ?
C19 C18 C23 C27 177.38(14) . . . . ?
C19 C18 C23 C22 -1.5(2) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C99 C100 C95 C96 4.5(2) . . . . ?
C99 C100 C95 B2 -177.96(15) . . . . ?
C102 C101 B2 C95 -72.74(19) . . . . ?
C102 C101 B2 C88 48.4(2) . . . . ?
C102 C101 B2 C94 164.99(15) . . . . ?
C102 C103 C104 F38 -178.08(17) . . . . ?
C102 C103 C104 C105 1.1(3) . . . . ?
C45 C44 C43 F11 -178.15(14) . . . . ?
C45 C44 C43 C42 0.4(3) . . . . ?
C101 C106 C105 F39 178.25(16) . . . . ?
C101 C106 C105 C104 -1.0(3) . . . . ?
C101 C102 C103 F37 -178.28(17) . . . . ?
C101 C102 C103 C104 -1.1(3) . . . . ?
C4 N2 C18 C19 107.74(18) . . . . ?
C4 N2 C18 C23 -76.7(2) . . . . ?
C37 C36 C41 C40 8.5(2) . . . . ?
C37 C36 C41 B1 -168.97(17) . . . . ?
C18 N2 C4 C3 -177.32(18) . . . . ?
C18 N2 C4 C5 1.3(3) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C18 C19 C24 C25 -83.7(2) . . . . ?
C18 C19 C24 C26 151.58(17) . . . . ?
C18 C23 C27 C29 -110.67(18) . . . . ?
C18 C23 C27 C28 126.53(17) . . . . ?
C18 C23 C22 C21 0.3(2) . . . . ?
C11 C6 C7 C8 -0.4(3) . . . . ?
C11 C6 C7 C12 179.05(16) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C90 C89 C94 C93 -3.7(3) . . . . ?
C90 C89 C94 B2 178.39(18) . . . . ?
C20 C19 C18 N2 176.84(14) . . . . ?
C20 C19 C18 C23 1.3(2) . . . . ?
C20 C19 C24 C25 93.0(2) . . . . ?
C20 C19 C24 C26 -31.7(2) . . . . ?
C92 C93 C94 C89 3.4(3) . . . . ?
C92 C93 C94 B2 -178.86(18) . . . . ?
C7 C6 C11 C15 179.76(15) . . . . ?
C7 C6 C11 C10 1.4(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C61 C60 C65 C66 -55.3(2) . . . . ?
C61 C60 C65 C67 68.0(2) . . . . ?
C61 C62 C63 C64 1.1(3) . . . . ?
C23 C22 C21 C20 1.1(3) . . . . ?
C52 C53 C48 C49 4.0(3) . . . . ?
C52 C53 C48 B1 178.77(16) . . . . ?
C65 C60 C61 C62 178.75(16) . . . . ?
C27 C23 C22 C21 -178.65(15) . . . . ?
C105 C106 C101 C102 1.0(3) . . . . ?
C105 C106 C101 B2 -167.69(16) . . . . ?
C72 C71 C76 C80 -176.13(15) . . . . ?
C72 C71 C76 C75 1.6(2) . . . . ?
C72 C73 C74 C75 0.8(3) . . . . ?
C80 C76 C75 C74 176.49(18) . . . . ?
C86 C87 C88 C83 -5.2(2) . . . . ?
C86 C87 C88 B2 173.39(15) . . . . ?
C86 C85 C84 F22 179.94(16) . . . . ?
C86 C85 C84 C83 0.1(2) . . . . ?
C15 C11 C10 C9 -179.72(17) . . . . ?
C76 C71 C72 C77 177.07(15) . . . . ?
C76 C71 C72 C73 -0.7(2) . . . . ?
C22 C23 C27 C29 68.2(2) . . . . ?
C22 C23 C27 C28 -54.6(2) . . . . ?
C58 C57 C56 C55 168.57(19) . . . . ?
C63 C64 C68 C70 -38.0(2) . . . . ?
C63 C64 C68 C69 86.6(2) . . . . ?
C103 C102 C101 C106 0.1(3) . . . . ?
C103 C102 C101 B2 169.29(17) . . . . ?
C24 C19 C18 N2 -6.3(2) . . . . ?
C24 C19 C18 C23 178.17(14) . . . . ?
C24 C19 C20 C21 -176.70(15) . . . . ?
C54 C55 C56 C57 -162.98(19) . . . . ?
C68 C64 C63 C62 -179.11(17) . . . . ?
C77 C72 C73 C74 -178.28(18) . . . . ?
C10 C11 C15 C17 -25.4(2) . . . . ?
C10 C11 C15 C16 99.9(2) . . . . ?
C8 C7 C12 C14 78.3(2) . . . . ?
C8 C7 C12 C13 -45.3(2) . . . . ?
C73 C72 C77 C79 -26.0(2) . . . . ?
C73 C72 C77 C78 98.8(2) . . . . ?
C73 C74 C75 C76 0.2(3) . . . . ?
C82 C80 C76 C71 -110.7(2) . . . . ?
C82 C80 C76 C75 71.6(2) . . . . ?
C12 C7 C8 C9 179.82(18) . . . . ?
C1 C2 C3 C4 170.8(2) . . . . ?
C81 C80 C76 C71 126.30(18) . . . . ?
C81 C80 C76 C75 -51.4(2) . . . . ?
B1 C42 C47 F15 -9.5(2) . . . . ?
B1 C42 C47 C46 168.40(15) . . . . ?
B1 C42 C43 F11 10.5(2) . . . . ?
B1 C42 C43 C44 -168.03(15) . . . . ?
B1 C41 C40 F10 -6.8(2) . . . . ?
B1 C41 C40 C39 171.04(16) . . . . ?
B1 C35 C30 F1 2.3(2) . . . . ?
B1 C35 C30 C31 -178.16(17) . . . . ?
B2 C88 C83 F21 10.6(2) . . . . ?
B2 C88 C83 C84 -170.33(16) . . . . ?

_shelx_SHELXL_version_number     2014/7

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -10 -7 0.1154 -0.0016 -9.9908 -7.0105 0.1555 0.6382 0.7230
-9 -2 -3 0.0560 -8.9997 -1.9991 -3.0033 0.1718 0.6752 -0.6459
-9 1 -1 0.0513 -8.9993 0.9983 -1.0002 0.1191 0.4891 -0.8615
2 10 8 0.1302 2.0018 9.9901 8.0107 -0.1476 -0.7941 -0.5555
7 8 7 0.1031 7.0009 7.9931 7.0093 -0.2243 -0.9447 0.0344
9 4 4 0.0786 8.9997 3.9978 4.0054 -0.2271 -0.7816 0.5063
8 -3 -1 0.0815 7.9988 -2.9960 -1.0020 -0.0980 -0.2781 0.9236
-3 6 10 0.1056 -2.9947 5.9846 10.0054 0.3380 -0.5372 -0.7771
-6 6 3 0.0966 -5.9987 5.9941 3.0055 -0.0076 -0.0108 -0.9591
-6 2 -9 0.0803 -6.0054 2.0117 -8.9980 -0.5038 0.7338 -0.5540
-1 -3 -12 0.0823 -1.0067 -2.9826 -12.0025 -0.5278 0.7694 0.2516
5 -6 -8 0.0930 4.9957 -5.9869 -8.0052 -0.2695 0.3281 0.9320
3 2 12 0.0948 3.0067 1.9832 12.0017 0.5330 -0.8456 -0.0080
6 -3 8 0.0972 6.0050 -3.0103 7.9970 0.5011 -0.6541 0.6301
3 1 12 0.0978 3.0070 0.9831 12.0006 0.5910 -0.8190 0.0555
-5 0 10 0.0726 -4.9926 -0.0170 9.9985 0.7390 -0.2750 -0.5764
1 5 -10 0.0998 0.9918 5.0162 -9.9936 -0.9235 0.3476 -0.1013
6 -1 -10 0.0846 5.9927 -0.9828 -9.9995 -0.7074 0.2502 0.7299
2 -7 7 0.1352 2.0063 -7.0109 6.9921 0.7782 -0.2890 0.5363
5 -7 1 0.1177 5.0018 -7.0007 0.9930 0.3348 -0.1240 0.8821
-9 0 4 0.0557 -8.9957 -0.0094 3.9984 0.4806 0.2497 -0.8610
8 8 -3 0.0881 7.9942 8.0086 -2.9898 -0.8577 -0.4642 0.2505
9 2 -4 0.0722 8.9951 2.0097 -3.9962 -0.5966 -0.3029 0.7341
-9 -5 4 0.0975 -8.9942 -5.0101 3.9929 0.7707 0.3826 -0.5436
-1 -11 0 0.1443 -0.9965 -11.0019 -0.0122 0.6648 0.3438 0.6082
7 11 3 0.1064 6.9974 10.9996 3.0129 -0.6412 -0.8117 -0.1056
10 6 1 0.0790 9.9970 6.0030 1.0080 -0.5517 -0.7266 0.5072
10 1 -1 0.0701 9.9972 1.0053 -0.9974 -0.3829 -0.4873 0.8498
-5 -11 -5 0.1301 -4.9990 -10.9958 -5.0124 0.4670 0.8153 0.3110
-7 -3 -9 0.0704 -7.0037 -2.9894 -9.0036 -0.1872 0.9182 -0.3266
-4 -7 -11 0.0922 -4.0043 -6.9858 -11.0074 -0.1557 0.9767 0.2227
8 -1 5 0.0821 8.0021 -1.0048 4.9997 0.1501 -0.6505 0.7210
8 2 8 0.0862 8.0031 1.9911 8.0028 0.1581 -0.8898 0.4928

_olex2_date_sample_data_collection 2016-11-24
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hasj170731a
_database_code_depnum_ccdc_archive 'CCDC 1822422'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H61 F Mg N2 O P, B C24 F20'
_chemical_formula_sum            'C65 H61 B F21 Mg N2 O P'
_chemical_formula_weight         1351.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F O P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.6579(4)
_cell_length_b                   15.3343(5)
_cell_length_c                   17.5503(6)
_cell_angle_alpha                92.793(3)
_cell_angle_beta                 107.979(3)
_cell_angle_gamma                99.369(2)
_cell_volume                     3179.12(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16742
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 5 0 0.1707
1 -10 0 0.1442
-1 -9 6 0.1594
-4 1 11 0.1063
-4 5 10 0.0822
3 4 -10 0.0925
4 -4 -10 0.0790
6 5 -7 0.1428
7 -5 -7 0.1200
-7 3 8 0.1310
-1 -10 2 0.1609
-6 8 -1 0.1336
6 4 2 0.1646
7 -6 2 0.1388
-5 -4 -2 0.1643
2 0 -11 0.0406
-2 2 11 0.0649
1 -9 4 0.1368
2 -3 -11 0.0646
2 2 -11 0.0479
-2 1 11 0.0727
0 0 -11 0.0584
0 -2 -10 0.0617
0 2 11 0.0717
1 0 -11 0.0353
-1 0 11 0.0669
1 -2 -11 0.0542

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0096 4.9639 0.0041 -0.2279 -0.8357 -0.5196
0.9682 -10.0148 0.0335 0.0632 0.0266 1.0069
-1.0435 -8.9954 6.0366 0.5841 -0.0298 0.8531
-4.0239 1.0372 11.0071 0.9728 -0.0486 -0.1971
-4.0088 5.0396 9.9929 0.8571 -0.0608 -0.5912
3.0374 3.9744 -10.0233 -0.9110 0.0495 -0.3148
4.0118 -4.0388 -9.9959 -0.8664 0.0455 0.4903
6.0292 4.9578 -7.0105 -0.7760 -0.4925 -0.4521
6.9975 -5.0571 -6.9770 -0.7128 -0.4659 0.5549
-7.0064 3.0563 7.9851 0.8098 0.4475 -0.3626
-1.0354 -9.9997 2.0313 0.2802 0.1816 0.9926
-5.9668 8.0458 -1.0456 0.0281 0.6857 -0.7830
6.0010 3.9648 2.0113 -0.0619 -0.9185 -0.4379
6.9692 -6.0500 2.0448 0.0013 -0.8919 0.5690
-5.0019 -3.9715 -2.0081 0.0317 0.7920 0.4354
2.0289 -0.0230 -11.0165 -0.9217 0.2863 0.1011
-2.0227 2.0247 11.0104 0.9030 -0.3169 -0.3030
0.9601 -9.0105 4.0388 0.3671 -0.1848 0.8674
2.0196 -3.0255 -11.0074 -0.8937 0.3323 0.4039
2.0350 1.9786 -11.0226 -0.9404 0.2557 -0.1008
-2.0258 1.0238 11.0135 0.9124 -0.3016 -0.2021
0.0308 -0.0096 -11.0229 -0.8613 0.5394 0.1061
0.0218 -2.0104 -10.0148 -0.7643 0.5210 0.2983
-0.0246 2.0113 11.0169 0.8426 -0.5700 -0.3080
1.0298 -0.0163 -11.0197 -0.8915 0.4128 0.1036
-1.0298 0.0163 11.0197 0.8915 -0.4128 -0.1036
1.0237 -2.0180 -11.0136 -0.8728 0.4435 0.3055

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26083
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.649
_diffrn_reflns_theta_min         3.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.15 -38.00  90.00   98
  2  ω    -96.00  -2.00   1.00    1.00    --  -41.15 125.00 -30.00   94
  3  ω   -117.00  -9.00   1.00    1.00    --  -41.15 -77.00-150.00  108
  4  ω      1.00  82.00   1.00    1.00    --   41.15 -99.00 -30.00   81
  5  ω     77.00 178.00   1.00    5.00    --  106.54  61.00 120.00  101
  6  ω     24.00 109.00   1.00    5.00    --  106.54 -94.00-180.00   85
  7  ω     34.00 136.00   1.00    5.00    --  106.54 -61.00  30.00  102
  8  ω     81.00 178.00   1.00    5.00    --  106.54  45.00  90.00   97
  9  ω     81.00 178.00   1.00    5.00    --  106.54  45.00-180.00   97
 10  ω     24.00 109.00   1.00    5.00    --  106.54 -94.00 -90.00   85
 11  ω     33.00 122.00   1.00    5.00    --  106.54-125.00  60.00   89
 12  ω     94.00 178.00   1.00    5.00    --  106.54 125.00  90.00   84
 13  ω     24.00 109.00   1.00    5.00    --  106.54 -94.00  90.00   85
 14  ω     30.00 131.00   1.00    5.00    --  106.54 -30.00 150.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305345000
_diffrn_orient_matrix_UB_12      -0.0090022000
_diffrn_orient_matrix_UB_13      0.0780625000
_diffrn_orient_matrix_UB_21      -0.1265897000
_diffrn_orient_matrix_UB_22      -0.0150614000
_diffrn_orient_matrix_UB_23      -0.0492715000
_diffrn_orient_matrix_UB_31      -0.0031226000
_diffrn_orient_matrix_UB_32      -0.1008793000
_diffrn_orient_matrix_UB_33      -0.0095433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11353
_reflns_number_total             12436
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         12436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+1.0940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C12(H12), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C30(H30A,H30B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C8(H8), C9(H9), C37(H37), C41(H41), C40(H40), C38(H38),
 C39(H39), C22(H22), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C17(H17A,H17B,H17C), C5(H5A,H5B,H5C), C31(H31A,H31B,H31C), C28(H28A,
 H28B,H28C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C),
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.56180(3) 0.22381(2) 0.61149(2) 0.02146(8) Uani 1 1 d . . . . .
Mg1 Mg 0.60141(3) 0.30742(3) 0.80148(2) 0.01696(9) Uani 1 1 d . . . . .
F17 F 0.74072(6) 0.29077(5) 0.47563(4) 0.02136(15) Uani 1 1 d . . . . .
F2 F 0.62410(7) 0.11172(5) 0.39533(5) 0.02399(16) Uani 1 1 d . . . . .
F6 F 0.75484(7) 0.28995(5) 0.21680(5) 0.02417(16) Uani 1 1 d . . . . .
F21 F 0.97479(7) 0.37823(5) 0.31654(5) 0.02407(16) Uani 1 1 d . . . . .
F19 F 0.87528(7) 0.59135(5) 0.46763(5) 0.02749(18) Uani 1 1 d . . . . .
F18 F 0.75393(7) 0.46102(5) 0.52272(5) 0.02729(17) Uani 1 1 d . . . . .
F11 F 1.08040(7) 0.25928(5) 0.42843(5) 0.02561(17) Uani 1 1 d . . . . .
F16 F 0.96101(7) 0.26917(5) 0.54857(5) 0.02514(17) Uani 1 1 d . . . . .
F7 F 0.78355(7) 0.11389(5) 0.19857(5) 0.02765(17) Uani 1 1 d . . . . .
F20 F 0.98525(7) 0.54624(5) 0.36382(5) 0.02569(17) Uani 1 1 d . . . . .
F10 F 1.23075(7) 0.22176(6) 0.35969(6) 0.03264(19) Uani 1 1 d . . . . .
F1 F 0.45404(7) 0.22784(6) 0.80038(5) 0.02920(18) Uani 1 1 d . . . . .
F12 F 0.78140(7) 0.02568(5) 0.34819(5) 0.02885(18) Uani 1 1 d . . . . .
F8 F 0.93430(8) 0.08295(6) 0.12937(5) 0.03273(19) Uani 1 1 d . . . . .
F3 F 0.41453(7) 0.10829(6) 0.30465(5) 0.03168(19) Uani 1 1 d . . . . .
F5 F 0.54263(7) 0.28414(6) 0.12612(5) 0.03120(19) Uani 1 1 d . . . . .
F4 F 0.36788(7) 0.19338(6) 0.16816(5) 0.0338(2) Uani 1 1 d . . . . .
F9 F 1.15982(8) 0.13388(6) 0.20851(6) 0.0360(2) Uani 1 1 d . . . . .
F13 F 0.83089(8) -0.08565(5) 0.46100(7) 0.0373(2) Uani 1 1 d . . . . .
F15 F 1.00729(8) 0.15745(6) 0.65817(5) 0.0355(2) Uani 1 1 d . . . . .
F14 F 0.94234(9) -0.02071(6) 0.61816(7) 0.0415(2) Uani 1 1 d . . . . .
O1 O 0.58633(9) 0.26852(7) 0.69537(6) 0.0274(2) Uani 1 1 d . . . . .
N1 N 0.59524(9) 0.43048(7) 0.83982(6) 0.0169(2) Uani 1 1 d . . . . .
N2 N 0.72253(9) 0.28672(7) 0.89963(6) 0.0186(2) Uani 1 1 d . . . . .
C61 C 0.80547(11) 0.35220(8) 0.44760(7) 0.0184(2) Uani 1 1 d . . . . .
C60 C 0.86028(10) 0.32385(8) 0.39605(7) 0.0175(2) Uani 1 1 d . . . . .
C43 C 0.61081(11) 0.15536(8) 0.32847(8) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.55147(11) 0.49141(8) 0.78364(7) 0.0182(2) Uani 1 1 d . . . . .
C64 C 0.92570(11) 0.48260(8) 0.39213(8) 0.0202(2) Uani 1 1 d . . . . .
C42 C 0.70342(11) 0.19938(8) 0.31005(8) 0.0189(2) Uani 1 1 d . . . . .
C47 C 0.67315(11) 0.24196(8) 0.24035(8) 0.0205(2) Uani 1 1 d . . . . .
C63 C 0.87089(11) 0.50593(8) 0.44475(8) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.74418(11) 0.33568(9) 0.96921(8) 0.0205(2) Uani 1 1 d . . . . .
C54 C 0.86484(11) 0.15422(8) 0.44161(8) 0.0198(2) Uani 1 1 d . . . . .
C62 C 0.81010(11) 0.43975(9) 0.47287(7) 0.0204(2) Uani 1 1 d . . . . .
C2 C 0.63487(11) 0.45844(8) 0.91833(8) 0.0192(2) Uani 1 1 d . . . . .
C36 C 0.38001(11) 0.20104(9) 0.84362(8) 0.0228(3) Uani 1 1 d . . . . .
C49 C 0.89317(11) 0.14527(8) 0.24112(8) 0.0224(3) Uani 1 1 d . . . . .
C65 C 0.91924(11) 0.39365(8) 0.36889(7) 0.0190(2) Uani 1 1 d . . . . .
C46 C 0.56376(12) 0.24078(9) 0.19245(8) 0.0234(3) Uani 1 1 d . . . . .
C59 C 0.92380(11) 0.18223(9) 0.52218(8) 0.0214(3) Uani 1 1 d . . . . .
C44 C 0.49932(11) 0.15281(9) 0.28249(8) 0.0232(3) Uani 1 1 d . . . . .
C55 C 0.83670(11) 0.06202(9) 0.42505(9) 0.0231(3) Uani 1 1 d . . . . .
C48 C 0.92338(11) 0.19244(8) 0.31669(8) 0.0199(2) Uani 1 1 d . . . . .
C10 C 0.39613(12) 0.55178(9) 0.70139(8) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.3196 0.5546 0.6842 0.029 Uiso 1 1 calc R . . . .
C11 C 0.43523(11) 0.49327(8) 0.75726(7) 0.0199(2) Uani 1 1 d . . . . .
C53 C 1.03993(11) 0.21547(8) 0.35385(8) 0.0211(3) Uani 1 1 d . . . . .
C51 C 1.08412(12) 0.15200(9) 0.24340(9) 0.0264(3) Uani 1 1 d . . . . .
C15 C 0.35150(11) 0.43323(9) 0.78685(8) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.3946 0.4063 0.8331 0.027 Uiso 1 1 calc R . . . .
C57 C 0.91743(12) 0.03485(10) 0.56114(10) 0.0286(3) Uani 1 1 d . . . . .
C18 C 0.78601(11) 0.21780(9) 0.89520(8) 0.0222(3) Uani 1 1 d . . . . .
C58 C 0.95012(12) 0.12543(10) 0.58130(9) 0.0262(3) Uani 1 1 d . . . . .
C3 C 0.69605(11) 0.41101(9) 0.97740(7) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.7066 0.4325 1.0302 0.026 Uiso 1 1 calc R . . . .
C7 C 0.62634(12) 0.54591(9) 0.75325(8) 0.0227(3) Uani 1 1 d . . . . .
C45 C 0.47524(11) 0.19542(9) 0.21367(8) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.58266(13) 0.60252(9) 0.69646(8) 0.0255(3) Uani 1 1 d . . . . .
H8 H 0.6311 0.6386 0.6756 0.031 Uiso 1 1 calc R . . . .
C56 C 0.86110(12) 0.00288(9) 0.48210(10) 0.0276(3) Uani 1 1 d . . . . .
C9 C 0.46884(13) 0.60588(9) 0.67081(8) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.4411 0.6442 0.6332 0.032 Uiso 1 1 calc R . . . .
C23 C 0.74179(12) 0.12963(9) 0.90292(9) 0.0265(3) Uani 1 1 d . . . . .
C52 C 1.11936(11) 0.19678(9) 0.31953(9) 0.0246(3) Uani 1 1 d . . . . .
C37 C 0.40729(12) 0.23796(9) 0.92132(9) 0.0271(3) Uani 1 1 d . . . . .
H37 H 0.4724 0.2804 0.9454 0.033 Uiso 1 1 calc R . . . .
C34 C 0.68150(12) 0.17829(9) 0.60515(8) 0.0254(3) Uani 1 1 d . . . . .
H34A H 0.6649 0.1504 0.5509 0.030 Uiso 1 1 calc R . . . .
H34B H 0.7461 0.2262 0.6156 0.030 Uiso 1 1 calc R . . . .
C50 C 0.97023(13) 0.12643(9) 0.20403(9) 0.0251(3) Uani 1 1 d . . . . .
C41 C 0.28601(12) 0.13863(9) 0.80336(9) 0.0284(3) Uani 1 1 d . . . . .
H41 H 0.2719 0.1161 0.7503 0.034 Uiso 1 1 calc R . . . .
C19 C 0.88784(12) 0.23895(10) 0.87774(9) 0.0300(3) Uani 1 1 d . . . . .
C27 C 0.63081(13) 0.10545(9) 0.92022(9) 0.0286(3) Uani 1 1 d . . . . .
H27 H 0.5986 0.1595 0.9196 0.034 Uiso 1 1 calc R . . . .
C12 C 0.75220(13) 0.54400(10) 0.77930(10) 0.0312(3) Uani 1 1 d . . . . .
H12 H 0.7677 0.5008 0.8187 0.037 Uiso 1 1 calc R . . . .
C30 C 0.53190(13) 0.30204(10) 0.53831(9) 0.0291(3) Uani 1 1 d . . . . .
H30A H 0.5997 0.3462 0.5466 0.035 Uiso 1 1 calc R . . . .
H30B H 0.5120 0.2710 0.4849 0.035 Uiso 1 1 calc R . . . .
C1 C 0.61541(13) 0.54741(9) 0.94705(8) 0.0265(3) Uani 1 1 d . . . . .
H1A H 0.6530 0.5939 0.9247 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.6451 0.5568 1.0048 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.5358 0.5479 0.9299 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.28064(12) 0.35823(9) 0.72149(9) 0.0279(3) Uani 1 1 d . . . . .
H16A H 0.2361 0.3830 0.6760 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.2316 0.3191 0.7424 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.3298 0.3255 0.7050 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.44183(12) 0.13447(10) 0.58799(9) 0.0294(3) Uani 1 1 d . . . . .
H32A H 0.4601 0.0900 0.6249 0.035 Uiso 1 1 calc R . . . .
H32B H 0.3789 0.1574 0.5966 0.035 Uiso 1 1 calc R . . . .
C40 C 0.21274(13) 0.11061(10) 0.84596(11) 0.0335(3) Uani 1 1 d . . . . .
H40 H 0.1476 0.0684 0.8212 0.040 Uiso 1 1 calc R . . . .
C33 C 0.40475(13) 0.08986(11) 0.50148(9) 0.0332(3) Uani 1 1 d . . . . .
H33A H 0.3698 0.1292 0.4649 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.3517 0.0358 0.4963 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.4696 0.0767 0.4891 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.71187(14) 0.10973(10) 0.66497(9) 0.0325(3) Uani 1 1 d . . . . .
H35A H 0.6516 0.0589 0.6510 0.049 Uiso 1 1 calc GR . . . .
H35B H 0.7229 0.1357 0.7184 0.049 Uiso 1 1 calc GR . . . .
H35C H 0.7802 0.0916 0.6630 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.27424(13) 0.48531(10) 0.81470(9) 0.0297(3) Uani 1 1 d . . . . .
H17A H 0.3194 0.5355 0.8518 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.2311 0.4475 0.8408 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.2238 0.5056 0.7689 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.33262(14) 0.20885(11) 0.96248(10) 0.0347(3) Uani 1 1 d . . . . .
H38 H 0.3473 0.2321 1.0154 0.042 Uiso 1 1 calc R . . . .
C39 C 0.23634(14) 0.14525(12) 0.92505(11) 0.0364(4) Uani 1 1 d . . . . .
H39 H 0.1873 0.1257 0.9533 0.044 Uiso 1 1 calc R . . . .
C5 C 0.82601(14) 0.31310(11) 1.04519(9) 0.0345(3) Uani 1 1 d . . . . .
H5A H 0.8080 0.2507 1.0498 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.8204 0.3465 1.0910 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.9017 0.3277 1.0430 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.93730(14) 0.33320(11) 0.86761(12) 0.0385(4) Uani 1 1 d . . . . .
H24 H 0.8843 0.3718 0.8718 0.046 Uiso 1 1 calc R . . . .
C22 C 0.80259(15) 0.06366(11) 0.89432(11) 0.0391(4) Uani 1 1 d . . . . .
H22 H 0.7747 0.0051 0.8996 0.047 Uiso 1 1 calc R . . . .
B1 B 0.83832(12) 0.21655(9) 0.36598(8) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.43573(16) 0.34941(13) 0.54233(11) 0.0422(4) Uani 1 1 d . . . . .
H31A H 0.4239 0.3903 0.5021 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.4554 0.3813 0.5947 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.3677 0.3063 0.5327 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.94485(14) 0.17026(12) 0.86960(12) 0.0413(4) Uani 1 1 d . . . . .
H20 H 1.0124 0.1831 0.8581 0.050 Uiso 1 1 calc R . . . .
C28 C 0.54599(16) 0.03685(12) 0.85594(13) 0.0468(4) Uani 1 1 d . . . . .
H28A H 0.5349 0.0583 0.8041 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.4753 0.0265 0.8667 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.5740 -0.0177 0.8564 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.90336(16) 0.08383(12) 0.87818(13) 0.0470(4) Uani 1 1 d . . . . .
H21 H 0.9431 0.0391 0.8731 0.056 Uiso 1 1 calc R . . . .
C14 C 0.82319(16) 0.63441(13) 0.81862(12) 0.0488(5) Uani 1 1 d . . . . .
H14A H 0.8095 0.6775 0.7806 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.9019 0.6305 0.8354 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.8029 0.6521 0.8647 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.78553(18) 0.51435(17) 0.70707(16) 0.0644(7) Uani 1 1 d . . . . .
H13A H 0.7413 0.4570 0.6831 0.097 Uiso 1 1 calc GR . . . .
H13B H 0.8643 0.5108 0.7245 0.097 Uiso 1 1 calc GR . . . .
H13C H 0.7719 0.5566 0.6682 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.6480(2) 0.0732(2) 1.00343(14) 0.0702(7) Uani 1 1 d . . . . .
H29A H 0.6716 0.0168 1.0040 0.105 Uiso 1 1 calc GR . . . .
H29B H 0.5782 0.0670 1.0154 0.105 Uiso 1 1 calc GR . . . .
H29C H 0.7049 0.1156 1.0432 0.105 Uiso 1 1 calc GR . . . .
C26 C 1.0509(2) 0.36789(17) 0.93385(14) 0.0712(8) Uani 1 1 d . . . . .
H26A H 1.0413 0.3631 0.9857 0.107 Uiso 1 1 calc GR . . . .
H26B H 1.0771 0.4290 0.9287 0.107 Uiso 1 1 calc GR . . . .
H26C H 1.1054 0.3332 0.9285 0.107 Uiso 1 1 calc GR . . . .
C25 C 0.9552(2) 0.33982(18) 0.78669(13) 0.0715(8) Uani 1 1 d . . . . .
H25A H 1.0066 0.3021 0.7814 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.9863 0.4002 0.7827 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.8842 0.3214 0.7446 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.5112(10) . ?
P1 C34 1.7989(15) . ?
P1 C30 1.7972(15) . ?
P1 C32 1.7984(14) . ?
Mg1 F1 2.0502(9) . ?
Mg1 O1 1.8695(10) . ?
Mg1 N1 1.9941(11) . ?
Mg1 N2 2.0001(11) . ?
F17 C61 1.3578(14) . ?
F2 C43 1.3580(15) . ?
F6 C47 1.3518(15) . ?
F21 C65 1.3514(15) . ?
F19 C63 1.3383(15) . ?
F18 C62 1.3449(16) . ?
F11 C53 1.3473(16) . ?
F16 C59 1.3470(15) . ?
F7 C49 1.3500(16) . ?
F20 C64 1.3441(15) . ?
F10 C52 1.3476(16) . ?
F1 C36 1.4025(16) . ?
F12 C55 1.3554(17) . ?
F8 C50 1.3479(16) . ?
F3 C44 1.3469(15) . ?
F5 C46 1.3453(16) . ?
F4 C45 1.3414(16) . ?
F9 C51 1.3428(16) . ?
F13 C56 1.3493(16) . ?
F15 C58 1.3423(18) . ?
F14 C57 1.3426(16) . ?
N1 C6 1.4399(16) . ?
N1 C2 1.3340(16) . ?
N2 C4 1.3294(17) . ?
N2 C18 1.4406(17) . ?
C61 C60 1.3914(19) . ?
C61 C62 1.3795(18) . ?
C60 C65 1.3925(17) . ?
C60 B1 1.6550(18) . ?
C43 C42 1.3900(18) . ?
C43 C44 1.3858(19) . ?
C6 C11 1.4051(19) . ?
C6 C7 1.4066(18) . ?
C64 C63 1.381(2) . ?
C64 C65 1.3865(18) . ?
C42 C47 1.3926(18) . ?
C42 B1 1.6559(18) . ?
C47 C46 1.3770(19) . ?
C63 C62 1.3765(19) . ?
C4 C3 1.4118(19) . ?
C4 C5 1.5099(18) . ?
C54 C59 1.3878(19) . ?
C54 C55 1.3936(18) . ?
C54 B1 1.6556(18) . ?
C2 C3 1.4016(19) . ?
C2 C1 1.5150(18) . ?
C36 C37 1.367(2) . ?
C36 C41 1.3694(19) . ?
C49 C48 1.3898(19) . ?
C49 C50 1.387(2) . ?
C46 C45 1.381(2) . ?
C59 C58 1.3839(19) . ?
C44 C45 1.376(2) . ?
C55 C56 1.382(2) . ?
C48 C53 1.3930(19) . ?
C48 B1 1.6486(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.3936(19) . ?
C10 C9 1.387(2) . ?
C11 C15 1.5197(18) . ?
C53 C52 1.381(2) . ?
C51 C52 1.378(2) . ?
C51 C50 1.373(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.5309(19) . ?
C15 C17 1.531(2) . ?
C57 C58 1.379(2) . ?
C57 C56 1.372(2) . ?
C18 C23 1.406(2) . ?
C18 C19 1.406(2) . ?
C3 H3 0.9300 . ?
C7 C8 1.397(2) . ?
C7 C12 1.521(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9300 . ?
C23 C27 1.519(2) . ?
C23 C22 1.396(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.531(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.390(2) . ?
C19 C24 1.520(2) . ?
C19 C20 1.395(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.517(2) . ?
C27 C29 1.528(2) . ?
C12 H12 0.9800 . ?
C12 C14 1.524(2) . ?
C12 C13 1.526(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.533(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.532(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.387(2) . ?
C39 H39 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C26 1.537(3) . ?
C24 C25 1.511(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 H21 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C34 110.00(6) . . ?
O1 P1 C30 110.53(6) . . ?
O1 P1 C32 110.18(6) . . ?
C30 P1 C34 109.07(7) . . ?
C30 P1 C32 108.74(7) . . ?
C32 P1 C34 108.27(7) . . ?
O1 Mg1 F1 94.25(4) . . ?
O1 Mg1 N1 124.80(5) . . ?
O1 Mg1 N2 125.43(5) . . ?
N1 Mg1 F1 106.83(4) . . ?
N1 Mg1 N2 96.62(5) . . ?
N2 Mg1 F1 106.94(4) . . ?
C36 F1 Mg1 146.58(8) . . ?
P1 O1 Mg1 170.67(7) . . ?
C6 N1 Mg1 120.94(8) . . ?
C2 N1 Mg1 120.17(9) . . ?
C2 N1 C6 118.87(10) . . ?
C4 N2 Mg1 120.37(9) . . ?
C4 N2 C18 119.74(11) . . ?
C18 N2 Mg1 119.89(8) . . ?
F17 C61 C60 119.18(11) . . ?
F17 C61 C62 115.79(11) . . ?
C62 C61 C60 125.03(12) . . ?
C61 C60 C65 113.20(11) . . ?
C61 C60 B1 119.04(11) . . ?
C65 C60 B1 127.36(11) . . ?
F2 C43 C42 121.34(12) . . ?
F2 C43 C44 114.54(11) . . ?
C44 C43 C42 124.11(12) . . ?
C11 C6 N1 120.28(11) . . ?
C11 C6 C7 120.90(12) . . ?
C7 C6 N1 118.76(12) . . ?
F20 C64 C63 119.82(11) . . ?
F20 C64 C65 120.32(12) . . ?
C63 C64 C65 119.85(12) . . ?
C43 C42 C47 113.10(12) . . ?
C43 C42 B1 127.81(11) . . ?
C47 C42 B1 118.58(11) . . ?
F6 C47 C42 119.40(12) . . ?
F6 C47 C46 115.70(12) . . ?
C46 C47 C42 124.88(12) . . ?
F19 C63 C64 120.94(12) . . ?
F19 C63 C62 120.14(12) . . ?
C62 C63 C64 118.91(12) . . ?
N2 C4 C3 123.73(12) . . ?
N2 C4 C5 120.20(12) . . ?
C3 C4 C5 116.06(12) . . ?
C59 C54 C55 113.18(12) . . ?
C59 C54 B1 127.40(11) . . ?
C55 C54 B1 119.09(12) . . ?
F18 C62 C61 120.94(12) . . ?
F18 C62 C63 119.90(11) . . ?
C63 C62 C61 119.14(12) . . ?
N1 C2 C3 124.08(12) . . ?
N1 C2 C1 119.21(12) . . ?
C3 C2 C1 116.71(11) . . ?
C37 C36 F1 118.26(12) . . ?
C37 C36 C41 125.73(14) . . ?
C41 C36 F1 116.01(12) . . ?
F7 C49 C48 120.85(12) . . ?
F7 C49 C50 115.19(12) . . ?
C50 C49 C48 123.96(13) . . ?
F21 C65 C60 121.15(11) . . ?
F21 C65 C64 115.02(11) . . ?
C64 C65 C60 123.83(12) . . ?
F5 C46 C47 120.68(12) . . ?
F5 C46 C45 120.00(12) . . ?
C47 C46 C45 119.31(12) . . ?
F16 C59 C54 121.27(11) . . ?
F16 C59 C58 114.58(12) . . ?
C58 C59 C54 124.15(13) . . ?
F3 C44 C43 120.23(12) . . ?
F3 C44 C45 119.92(12) . . ?
C45 C44 C43 119.84(12) . . ?
F12 C55 C54 119.28(12) . . ?
F12 C55 C56 116.11(12) . . ?
C56 C55 C54 124.61(13) . . ?
C49 C48 C53 113.19(12) . . ?
C49 C48 B1 127.38(12) . . ?
C53 C48 B1 119.31(11) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.41(13) . . ?
C6 C11 C15 122.28(11) . . ?
C10 C11 C6 118.37(12) . . ?
C10 C11 C15 119.35(12) . . ?
F11 C53 C48 119.11(12) . . ?
F11 C53 C52 116.32(12) . . ?
C52 C53 C48 124.57(13) . . ?
F9 C51 C52 120.57(13) . . ?
F9 C51 C50 120.76(13) . . ?
C50 C51 C52 118.67(13) . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 110.82(11) . . ?
C11 C15 C17 111.82(11) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.15(12) . . ?
C17 C15 H15 108.0 . . ?
F14 C57 C58 120.10(14) . . ?
F14 C57 C56 120.95(13) . . ?
C56 C57 C58 118.94(13) . . ?
C23 C18 N2 119.70(12) . . ?
C23 C18 C19 120.96(13) . . ?
C19 C18 N2 119.20(12) . . ?
F15 C58 C59 120.80(13) . . ?
F15 C58 C57 119.49(12) . . ?
C57 C58 C59 119.72(14) . . ?
C4 C3 H3 115.0 . . ?
C2 C3 C4 130.06(12) . . ?
C2 C3 H3 115.0 . . ?
C6 C7 C12 122.13(12) . . ?
C8 C7 C6 118.50(13) . . ?
C8 C7 C12 119.36(12) . . ?
F4 C45 C46 120.52(12) . . ?
F4 C45 C44 120.74(12) . . ?
C44 C45 C46 118.74(12) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.20(13) . . ?
C9 C8 H8 119.4 . . ?
F13 C56 C55 120.89(14) . . ?
F13 C56 C57 119.73(13) . . ?
C57 C56 C55 119.37(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.60(13) . . ?
C8 C9 H9 120.2 . . ?
C18 C23 C27 121.60(13) . . ?
C22 C23 C18 118.34(14) . . ?
C22 C23 C27 120.06(14) . . ?
F10 C52 C53 120.73(13) . . ?
F10 C52 C51 119.74(13) . . ?
C51 C52 C53 119.52(13) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.54(13) . . ?
C38 C37 H37 121.7 . . ?
P1 C34 H34A 109.1 . . ?
P1 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 P1 112.51(10) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
F8 C50 C49 120.54(13) . . ?
F8 C50 C51 119.44(13) . . ?
C51 C50 C49 120.02(13) . . ?
C36 C41 H41 121.7 . . ?
C36 C41 C40 116.55(14) . . ?
C40 C41 H41 121.7 . . ?
C18 C19 C24 122.48(13) . . ?
C20 C19 C18 118.18(15) . . ?
C20 C19 C24 119.34(15) . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C29 111.97(14) . . ?
C28 C27 C23 111.83(14) . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 110.27(16) . . ?
C29 C27 H27 107.5 . . ?
C7 C12 H12 108.4 . . ?
C7 C12 C14 111.63(14) . . ?
C7 C12 C13 110.10(15) . . ?
C14 C12 H12 108.4 . . ?
C14 C12 C13 109.90(15) . . ?
C13 C12 H12 108.4 . . ?
P1 C30 H30A 108.9 . . ?
P1 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 P1 113.32(11) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C32 H32A 108.8 . . ?
P1 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 P1 113.88(10) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.30(14) . . ?
C39 C40 H40 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.36(15) . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.51(15) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C26 111.26(16) . . ?
C26 C24 H24 108.3 . . ?
C25 C24 C19 112.12(17) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 108.42(17) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.18(16) . . ?
C21 C22 H22 119.4 . . ?
C60 B1 C42 100.70(10) . . ?
C60 B1 C54 113.12(10) . . ?
C54 B1 C42 113.73(10) . . ?
C48 B1 C60 112.85(10) . . ?
C48 B1 C42 113.92(10) . . ?
C48 B1 C54 102.99(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.46(16) . . ?
C21 C20 H20 119.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.86(16) . . ?
C20 C21 H21 120.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_date_sample_data_collection 2017-07-31
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.753
####################################################################### 
# 
# 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_hasj150313b
_database_code_depnum_ccdc_archive 'CCDC 1822420'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H47 B F20 Mg N2, C6 H6'
_chemical_formula_sum            'C65 H53 B F20 Mg N2'
_chemical_formula_weight         1277.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F Mg Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.6783(4)
_cell_length_b                   13.1414(4)
_cell_length_c                   19.5127(5)
_cell_angle_alpha                100.801(2)
_cell_angle_beta                 101.644(2)
_cell_angle_gamma                110.656(3)
_cell_volume                     2858.37(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10909
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.3990
_cell_measurement_theta_min      3.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.2777
_exptl_crystal_size_mid          0.1663
_exptl_crystal_size_min          0.0823
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17441
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.116
_diffrn_reflns_theta_min         3.747
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   38.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909   38.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega -113.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  173.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  108.00  134.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -61.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -30.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -94.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   30.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   71.00  137.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -77.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -30.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   95.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  125.0000  150.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0604482000
_diffrn_orient_matrix_UB_12      -0.1257423000
_diffrn_orient_matrix_UB_13      -0.0030104000
_diffrn_orient_matrix_UB_21      0.1098088000
_diffrn_orient_matrix_UB_22      -0.0180503000
_diffrn_orient_matrix_UB_23      -0.0109029000
_diffrn_orient_matrix_UB_31      0.0521304000
_diffrn_orient_matrix_UB_32      0.0302749000
_diffrn_orient_matrix_UB_33      0.0832601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9384
_reflns_number_total             10342
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+1.0980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.67053(4) 0.64422(4) 0.81093(2) 0.01796(11) Uani 1 1 d . . . . .
F1 F 0.60864(8) 0.54248(7) 0.70590(5) 0.02430(19) Uani 1 1 d . . . . .
F2 F 0.61523(8) 0.53773(7) 0.56735(5) 0.0261(2) Uani 1 1 d . . . . .
F3 F 0.52216(8) 0.33482(8) 0.46203(5) 0.02451(19) Uani 1 1 d . . . . .
F4 F 0.42523(8) 0.14355(7) 0.49303(4) 0.02382(19) Uani 1 1 d . . . . .
F5 F 0.50917(8) 0.34860(7) 0.73937(4) 0.02323(19) Uani 1 1 d . . . . .
F6 F 0.27205(8) 0.28039(7) 0.66228(5) 0.02431(19) Uani 1 1 d . . . . .
F7 F 0.10020(9) 0.25253(8) 0.72454(5) 0.0306(2) Uani 1 1 d . . . . .
F8 F 0.02499(9) 0.07616(9) 0.78209(5) 0.0326(2) Uani 1 1 d . . . . .
F9 F 0.13354(9) -0.07023(8) 0.77981(5) 0.0311(2) Uani 1 1 d . . . . .
F10 F 0.30389(8) -0.04649(7) 0.71607(5) 0.02397(19) Uani 1 1 d . . . . .
F11 F 0.21121(8) 0.10075(8) 0.52964(5) 0.02546(19) Uani 1 1 d . . . . .
F12 F 0.06237(9) -0.07776(9) 0.41870(5) 0.0317(2) Uani 1 1 d . . . . .
F13 F 0.08857(9) -0.27862(8) 0.39964(5) 0.0349(2) Uani 1 1 d . . . . .
F14 F 0.26695(9) -0.29298(8) 0.49529(6) 0.0313(2) Uani 1 1 d . . . . .
F15 F 0.41253(8) -0.11915(7) 0.60806(5) 0.02398(19) Uani 1 1 d . . . . .
F16 F 0.58120(8) 0.07478(8) 0.59245(5) 0.02380(19) Uani 1 1 d . . . . .
F17 F 0.77181(8) 0.05779(9) 0.66877(6) 0.0316(2) Uani 1 1 d . . . . .
F18 F 0.81721(8) 0.09039(8) 0.81585(6) 0.0329(2) Uani 1 1 d . . . . .
F19 F 0.66739(9) 0.13884(8) 0.88435(5) 0.0301(2) Uani 1 1 d . . . . .
F20 F 0.48044(8) 0.15952(8) 0.81130(5) 0.02558(19) Uani 1 1 d . . . . .
N1 N 0.75018(11) 0.57345(10) 0.87298(6) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.53805(11) 0.62709(10) 0.85453(6) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.73300(14) 0.41746(13) 0.92855(9) 0.0252(3) Uani 1 1 d . . . . .
H1A H 0.7540 0.3759 0.8916 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.6749 0.3654 0.9444 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.8017 0.4627 0.9692 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.68333(14) 0.49342(12) 0.89784(7) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.56676(14) 0.47462(12) 0.89727(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.5261 0.4089 0.9086 0.024 Uiso 1 1 calc R . . . .
C4 C 0.50212(13) 0.53953(13) 0.88226(8) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.38511(14) 0.50515(14) 0.89865(9) 0.0260(3) Uani 1 1 d . . . . .
H5A H 0.3739 0.5718 0.9187 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.3842 0.4618 0.9332 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.3228 0.4601 0.8545 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.47601(14) 0.69994(13) 0.85165(8) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.52302(15) 0.80432(13) 0.90685(8) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.46739(17) 0.87802(14) 0.90135(9) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.4968 0.9467 0.9372 0.035 Uiso 1 1 calc R . . . .
C9 C 0.36929(18) 0.85134(16) 0.84364(9) 0.0338(4) Uani 1 1 d . . . . .
H9 H 0.3330 0.9014 0.8413 0.041 Uiso 1 1 calc R . . . .
C10 C 0.32551(17) 0.74997(15) 0.78955(9) 0.0307(4) Uani 1 1 d . . . . .
H10 H 0.2601 0.7330 0.7507 0.037 Uiso 1 1 calc R . . . .
C11 C 0.37741(14) 0.67255(13) 0.79199(8) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.33081(14) 0.56485(13) 0.72923(8) 0.0234(3) Uani 1 1 d . . . . .
H12 H 0.3660 0.5145 0.7449 0.028 Uiso 1 1 calc R . . . .
C13 C 0.36862(15) 0.59250(14) 0.66297(9) 0.0275(3) Uani 1 1 d . . . . .
H13A H 0.3327 0.6396 0.6455 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.3441 0.5235 0.6252 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.4528 0.6318 0.6767 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.19677(15) 0.50137(15) 0.70776(10) 0.0317(4) Uani 1 1 d . . . . .
H14A H 0.1739 0.4811 0.7490 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.1721 0.4340 0.6686 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.1602 0.5492 0.6923 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.63043(15) 0.83640(14) 0.97095(9) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.6777 0.7970 0.9548 0.032 Uiso 1 1 calc R . . . .
C16 C 0.70888(17) 0.96348(15) 0.99647(11) 0.0368(4) Uani 1 1 d . . . . .
H16A H 0.7275 0.9886 0.9556 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.7803 0.9774 1.0323 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.6680 1.0041 1.0176 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.59453(19) 0.79578(19) 1.03451(10) 0.0440(5) Uani 1 1 d . . . . .
H17A H 0.5469 0.8320 1.0512 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.6639 0.8147 1.0737 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.5503 0.7151 1.0187 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.87555(13) 0.60522(13) 0.89093(8) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.92450(14) 0.56179(14) 0.84018(9) 0.0258(3) Uani 1 1 d . . . . .
C20 C 1.04712(15) 0.60532(15) 0.85623(11) 0.0344(4) Uani 1 1 d . . . . .
H20 H 1.0810 0.5789 0.8228 0.041 Uiso 1 1 calc R . . . .
C21 C 1.11912(16) 0.68688(17) 0.92083(12) 0.0400(4) Uani 1 1 d . . . . .
H21 H 1.2006 0.7153 0.9304 0.048 Uiso 1 1 calc R . . . .
C22 C 1.06995(16) 0.72605(16) 0.97105(10) 0.0371(4) Uani 1 1 d . . . . .
H22 H 1.1189 0.7794 1.0150 0.045 Uiso 1 1 calc R . . . .
C23 C 0.94830(15) 0.68723(15) 0.95727(9) 0.0305(4) Uani 1 1 d . . . . .
C24 C 0.89756(17) 0.73377(17) 1.01411(10) 0.0398(4) Uani 1 1 d . . . . .
H24 H 0.8125 0.7068 0.9919 0.048 Uiso 1 1 calc R . . . .
C25 C 0.9494(2) 0.86273(18) 1.03736(10) 0.0439(5) Uani 1 1 d . . . . .
H25A H 1.0328 0.8914 1.0599 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.9132 0.8887 1.0715 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.9350 0.8895 0.9953 0.066 Uiso 1 1 calc GR . . . .
C26 C 0.9157(3) 0.69009(19) 1.08092(12) 0.0600(7) Uani 1 1 d . . . . .
H26A H 0.8784 0.6088 1.0662 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.8815 0.7196 1.1151 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.9985 0.7144 1.1034 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.84901(14) 0.46767(14) 0.77027(9) 0.0278(3) Uani 1 1 d . . . . .
H27 H 0.7664 0.4447 0.7698 0.033 Uiso 1 1 calc R . . . .
C28 C 0.86187(16) 0.50551(16) 0.70217(10) 0.0333(4) Uani 1 1 d . . . . .
H28A H 0.8379 0.5671 0.7019 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.8131 0.4433 0.6596 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.9427 0.5300 0.7020 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.87918(18) 0.36406(15) 0.76806(12) 0.0384(4) Uani 1 1 d . . . . .
H29A H 0.9593 0.3841 0.7671 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.8274 0.3039 0.7251 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.8698 0.3394 0.8106 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.55966(13) 0.43931(12) 0.65264(8) 0.0194(3) Uani 1 1 d . . . . .
C31 C 0.56472(13) 0.44047(12) 0.58279(8) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.51748(13) 0.33776(13) 0.53045(8) 0.0196(3) Uani 1 1 d . . . . .
C33 C 0.46634(13) 0.23819(12) 0.54855(8) 0.0189(3) Uani 1 1 d . . . . .
C34 C 0.45656(12) 0.23364(12) 0.61785(8) 0.0178(3) Uani 1 1 d . . . . .
C35 C 0.50832(13) 0.33962(13) 0.66925(8) 0.0188(3) Uani 1 1 d . . . . .
C36 C 0.30041(13) 0.11982(12) 0.68712(7) 0.0186(3) Uani 1 1 d . . . . .
C37 C 0.24286(13) 0.19195(12) 0.69108(8) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.15198(14) 0.17968(13) 0.72270(8) 0.0231(3) Uani 1 1 d . . . . .
C39 C 0.11402(14) 0.09086(14) 0.75247(8) 0.0243(3) Uani 1 1 d . . . . .
C40 C 0.16831(14) 0.01683(13) 0.75047(8) 0.0234(3) Uani 1 1 d . . . . .
C41 C 0.25771(13) 0.03190(13) 0.71803(8) 0.0207(3) Uani 1 1 d . . . . .
C42 C 0.32283(13) 0.00325(12) 0.57402(8) 0.0186(3) Uani 1 1 d . . . . .
C43 C 0.22888(14) 0.00407(13) 0.52289(8) 0.0206(3) Uani 1 1 d . . . . .
C44 C 0.15105(14) -0.08673(14) 0.46474(8) 0.0235(3) Uani 1 1 d . . . . .
C45 C 0.16410(14) -0.18762(13) 0.45471(8) 0.0245(3) Uani 1 1 d . . . . .
C46 C 0.25469(14) -0.19416(13) 0.50356(9) 0.0231(3) Uani 1 1 d . . . . .
C47 C 0.33042(13) -0.10097(13) 0.56184(8) 0.0205(3) Uani 1 1 d . . . . .
C48 C 0.51648(13) 0.11218(12) 0.69622(8) 0.0187(3) Uani 1 1 d . . . . .
C49 C 0.59812(13) 0.08946(12) 0.66488(8) 0.0200(3) Uani 1 1 d . . . . .
C50 C 0.69710(13) 0.07994(13) 0.70273(9) 0.0237(3) Uani 1 1 d . . . . .
C51 C 0.72041(13) 0.09633(13) 0.77709(9) 0.0247(3) Uani 1 1 d . . . . .
C52 C 0.64458(14) 0.12153(13) 0.81154(8) 0.0231(3) Uani 1 1 d . . . . .
C53 C 0.54666(13) 0.13089(12) 0.77157(8) 0.0204(3) Uani 1 1 d . . . . .
C54 C 0.78715(18) 0.83623(14) 0.82342(10) 0.0356(4) Uani 1 1 d . . . . .
C55 C 0.68771(17) 0.83811(14) 0.77839(11) 0.0335(4) Uani 1 1 d . . . . .
C56 C 0.67015(17) 0.81555(14) 0.70402(11) 0.0336(4) Uani 1 1 d . . . . .
C57 C 0.75155(17) 0.79164(14) 0.67419(10) 0.0337(4) Uani 1 1 d . . . . .
C58 C 0.84895(18) 0.78697(15) 0.71782(11) 0.0362(4) Uani 1 1 d . . . . .
C59 C 0.86806(17) 0.80867(15) 0.79273(11) 0.0370(4) Uani 1 1 d . . . . .
B1 B 0.40032(15) 0.11807(14) 0.64407(9) 0.0180(3) Uani 1 1 d . . . . .
H54 H 0.802(2) 0.8571(19) 0.8733(13) 0.041(6) Uiso 1 1 d . . . . .
H55 H 0.632(2) 0.8568(19) 0.7992(12) 0.042(6) Uiso 1 1 d . . . . .
H56 H 0.605(2) 0.822(2) 0.6727(13) 0.048(6) Uiso 1 1 d . . . . .
H57 H 0.741(2) 0.7789(19) 0.6197(13) 0.044(6) Uiso 1 1 d . . . . .
H58 H 0.904(2) 0.770(2) 0.6973(13) 0.043(6) Uiso 1 1 d . . . . .
H59 H 0.936(2) 0.807(2) 0.8243(13) 0.047(6) Uiso 1 1 d . . . . .
C60 C 0.14778(17) 0.42577(16) 0.47987(10) 0.0363(4) Uani 1 1 d . . . . .
H60 H 0.2116 0.4953 0.5021 0.044 Uiso 1 1 calc R . . . .
C61 C 0.04308(19) 0.42156(17) 0.43967(10) 0.0374(4) Uani 1 1 d . . . . .
H61 H 0.0359 0.4880 0.4348 0.045 Uiso 1 1 calc R . . . .
C62 C -0.05164(17) 0.31773(18) 0.40646(10) 0.0376(4) Uani 1 1 d . . . . .
H62 H -0.1228 0.3144 0.3795 0.045 Uiso 1 1 calc R . . . .
C63 C -0.04015(16) 0.21937(15) 0.41354(9) 0.0324(4) Uani 1 1 d . . . . .
H63 H -0.1036 0.1498 0.3907 0.039 Uiso 1 1 calc R . . . .
C64 C 0.06422(16) 0.22303(15) 0.45400(10) 0.0313(4) Uani 1 1 d . . . . .
H64 H 0.0713 0.1565 0.4588 0.038 Uiso 1 1 calc R . . . .
C65 C 0.15851(16) 0.32689(16) 0.48743(10) 0.0348(4) Uani 1 1 d . . . . .
H65 H 0.2293 0.3302 0.5150 0.042 Uiso 1 1 calc R . . . .


_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 F1 2.0463(9) . ?
Mg1 N1 1.9852(13) . ?
Mg1 N2 1.9943(13) . ?
Mg1 C2 2.8643(15) . ?
Mg1 C4 2.8695(16) . ?
Mg1 C54 2.3673(17) . ?
Mg1 C55 2.6858(18) . ?
Mg1 C59 2.8101(19) . ?
F1 C30 1.3861(16) . ?
F2 C31 1.3338(17) . ?
F3 C32 1.3422(17) . ?
F4 C33 1.3422(17) . ?
F5 C35 1.3486(17) . ?
F6 C37 1.3523(18) . ?
F7 C38 1.3375(18) . ?
F8 C39 1.3405(18) . ?
F9 C40 1.3501(18) . ?
F10 C41 1.3510(18) . ?
F11 C43 1.3534(17) . ?
F12 C44 1.3455(18) . ?
F13 C45 1.3404(18) . ?
F14 C46 1.3457(18) . ?
F15 C47 1.3532(17) . ?
F16 C49 1.3515(17) . ?
F17 C50 1.3403(19) . ?
F18 C51 1.3414(18) . ?
F19 C52 1.3493(18) . ?
F20 C53 1.3505(18) . ?
N1 C2 1.337(2) . ?
N1 C18 1.441(2) . ?
N2 C4 1.337(2) . ?
N2 C6 1.4394(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(2) . ?
C2 C3 1.407(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(2) . ?
C4 C5 1.510(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.417(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.392(2) . ?
C7 C15 1.519(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(2) . ?
C11 C12 1.523(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.529(2) . ?
C12 C14 1.530(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.531(2) . ?
C15 C17 1.528(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.406(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.397(2) . ?
C19 C27 1.521(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 C24 1.526(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.522(3) . ?
C24 C26 1.528(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.522(3) . ?
C27 C29 1.534(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.380(2) . ?
C30 C35 1.374(2) . ?
C31 C32 1.375(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.393(2) . ?
C34 C35 1.394(2) . ?
C34 B1 1.659(2) . ?
C36 C37 1.386(2) . ?
C36 C41 1.394(2) . ?
C36 B1 1.659(2) . ?
C37 C38 1.388(2) . ?
C38 C39 1.379(2) . ?
C39 C40 1.375(2) . ?
C40 C41 1.380(2) . ?
C42 C43 1.396(2) . ?
C42 C47 1.386(2) . ?
C42 B1 1.658(2) . ?
C43 C44 1.377(2) . ?
C44 C45 1.376(2) . ?
C45 C46 1.376(2) . ?
C46 C47 1.386(2) . ?
C48 C49 1.393(2) . ?
C48 C53 1.393(2) . ?
C48 B1 1.648(2) . ?
C49 C50 1.381(2) . ?
C50 C51 1.380(2) . ?
C51 C52 1.374(2) . ?
C52 C53 1.385(2) . ?
C54 C55 1.395(3) . ?
C54 C59 1.404(3) . ?
C54 H54 0.92(2) . ?
C55 C56 1.380(3) . ?
C55 H55 0.96(2) . ?
C56 C57 1.380(3) . ?
C56 H56 0.96(3) . ?
C57 C58 1.379(3) . ?
C57 H57 1.02(2) . ?
C58 C59 1.389(3) . ?
C58 H58 0.94(2) . ?
C59 H59 0.96(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.376(3) . ?
C60 C65 1.385(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.386(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.379(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.377(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9300 . ?

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
F1 Mg1 C2 104.08(4) . . ?
F1 Mg1 C4 105.49(4) . . ?
F1 Mg1 C54 113.83(6) . . ?
F1 Mg1 C55 96.89(5) . . ?
F1 Mg1 C59 96.26(5) . . ?
N1 Mg1 F1 108.01(5) . . ?
N1 Mg1 N2 97.13(6) . . ?
N1 Mg1 C2 24.40(5) . . ?
N1 Mg1 C4 75.87(5) . . ?
N1 Mg1 C54 114.02(7) . . ?
N1 Mg1 C55 144.99(6) . . ?
N1 Mg1 C59 99.81(6) . . ?
N2 Mg1 F1 110.25(5) . . ?
N2 Mg1 C2 75.93(5) . . ?
N2 Mg1 C4 24.39(5) . . ?
N2 Mg1 C54 112.34(7) . . ?
N2 Mg1 C55 96.84(6) . . ?
N2 Mg1 C59 142.15(6) . . ?
C2 Mg1 C4 52.83(4) . . ?
C54 Mg1 C2 133.68(6) . . ?
C54 Mg1 C4 132.36(6) . . ?
C54 Mg1 C55 31.24(7) . . ?
C54 Mg1 C59 29.93(7) . . ?
C55 Mg1 C2 159.04(5) . . ?
C55 Mg1 C4 121.20(5) . . ?
C55 Mg1 C59 52.22(6) . . ?
C59 Mg1 C2 124.13(5) . . ?
C59 Mg1 C4 158.13(5) . . ?
C30 F1 Mg1 154.46(9) . . ?
C2 N1 Mg1 117.78(10) . . ?
C2 N1 C18 120.10(12) . . ?
C18 N1 Mg1 122.11(10) . . ?
C4 N2 Mg1 117.58(10) . . ?
C4 N2 C6 120.18(12) . . ?
C6 N2 Mg1 122.06(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 Mg1 37.82(7) . . ?
N1 C2 C1 119.51(14) . . ?
N1 C2 C3 123.84(14) . . ?
C1 C2 Mg1 154.67(11) . . ?
C3 C2 Mg1 87.05(9) . . ?
C3 C2 C1 116.65(13) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.19(14) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 Mg1 38.03(7) . . ?
N2 C4 C3 123.95(14) . . ?
N2 C4 C5 119.70(14) . . ?
C3 C4 Mg1 86.88(9) . . ?
C3 C4 C5 116.35(13) . . ?
C5 C4 Mg1 155.06(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 118.15(14) . . ?
C11 C6 N2 120.60(13) . . ?
C11 C6 C7 121.01(14) . . ?
C6 C7 C15 121.88(14) . . ?
C8 C7 C6 118.09(15) . . ?
C8 C7 C15 120.02(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.47(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.80(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.41(16) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C12 121.94(14) . . ?
C10 C11 C6 118.19(15) . . ?
C10 C11 C12 119.80(15) . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C13 110.25(13) . . ?
C11 C12 C14 112.79(13) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.84(13) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.4 . . ?
C7 C15 C16 113.11(14) . . ?
C7 C15 C17 111.00(14) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 110.33(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 120.18(14) . . ?
C19 C18 C23 120.82(15) . . ?
C23 C18 N1 118.79(14) . . ?
C18 C19 C27 122.38(14) . . ?
C20 C19 C18 118.16(16) . . ?
C20 C19 C27 119.43(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.33(18) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.85(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.22(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C24 121.93(16) . . ?
C22 C23 C18 118.57(17) . . ?
C22 C23 C24 119.49(16) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C26 111.52(19) . . ?
C25 C24 C23 111.92(17) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 109.96(15) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 108.0 . . ?
C19 C27 C28 112.55(14) . . ?
C19 C27 C29 110.66(15) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C29 109.44(14) . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 F1 117.71(13) . . ?
C35 C30 F1 120.84(13) . . ?
C35 C30 C31 121.45(13) . . ?
F2 C31 C30 120.93(13) . . ?
F2 C31 C32 121.65(13) . . ?
C32 C31 C30 117.41(14) . . ?
F3 C32 C31 119.40(13) . . ?
F3 C32 C33 120.48(13) . . ?
C31 C32 C33 120.12(13) . . ?
F4 C33 C32 114.43(12) . . ?
F4 C33 C34 121.36(13) . . ?
C32 C33 C34 124.21(13) . . ?
C33 C34 C35 113.39(13) . . ?
C33 C34 B1 126.91(13) . . ?
C35 C34 B1 119.54(12) . . ?
F5 C35 C30 116.33(13) . . ?
F5 C35 C34 120.31(13) . . ?
C30 C35 C34 123.36(13) . . ?
C37 C36 C41 113.27(13) . . ?
C37 C36 B1 128.60(13) . . ?
C41 C36 B1 117.80(13) . . ?
F6 C37 C36 120.75(13) . . ?
F6 C37 C38 115.06(13) . . ?
C36 C37 C38 124.18(14) . . ?
F7 C38 C37 121.00(14) . . ?
F7 C38 C39 119.36(14) . . ?
C39 C38 C37 119.64(14) . . ?
F8 C39 C38 120.66(15) . . ?
F8 C39 C40 120.57(15) . . ?
C40 C39 C38 118.76(14) . . ?
F9 C40 C39 119.95(14) . . ?
F9 C40 C41 120.48(14) . . ?
C39 C40 C41 119.57(15) . . ?
F10 C41 C36 119.41(13) . . ?
F10 C41 C40 116.02(13) . . ?
C40 C41 C36 124.56(14) . . ?
C43 C42 B1 117.87(13) . . ?
C47 C42 C43 113.17(13) . . ?
C47 C42 B1 128.63(13) . . ?
F11 C43 C42 118.72(13) . . ?
F11 C43 C44 116.17(13) . . ?
C44 C43 C42 125.11(14) . . ?
F12 C44 C43 120.64(14) . . ?
F12 C44 C45 120.23(14) . . ?
C45 C44 C43 119.13(14) . . ?
F13 C45 C44 120.87(14) . . ?
F13 C45 C46 120.50(14) . . ?
C46 C45 C44 118.60(14) . . ?
F14 C46 C45 119.22(14) . . ?
F14 C46 C47 120.35(14) . . ?
C45 C46 C47 120.41(14) . . ?
F15 C47 C42 121.39(13) . . ?
F15 C47 C46 115.03(13) . . ?
C42 C47 C46 123.56(14) . . ?
C49 C48 C53 113.57(14) . . ?
C49 C48 B1 119.37(13) . . ?
C53 C48 B1 127.03(13) . . ?
F16 C49 C48 119.10(13) . . ?
F16 C49 C50 116.38(13) . . ?
C50 C49 C48 124.52(14) . . ?
F17 C50 C49 121.16(14) . . ?
F17 C50 C51 119.75(14) . . ?
C51 C50 C49 119.07(14) . . ?
F18 C51 C50 120.67(15) . . ?
F18 C51 C52 120.10(15) . . ?
C52 C51 C50 119.21(14) . . ?
F19 C52 C51 119.59(14) . . ?
F19 C52 C53 120.56(14) . . ?
C51 C52 C53 119.84(14) . . ?
F20 C53 C48 121.51(13) . . ?
F20 C53 C52 114.80(13) . . ?
C52 C53 C48 123.69(14) . . ?
Mg1 C54 H54 93.3(15) . . ?
C55 C54 Mg1 87.08(11) . . ?
C55 C54 C59 119.81(17) . . ?
C55 C54 H54 120.3(15) . . ?
C59 C54 Mg1 92.77(11) . . ?
C59 C54 H54 119.8(15) . . ?
Mg1 C55 H55 102.5(14) . . ?
C54 C55 Mg1 61.68(9) . . ?
C54 C55 H55 120.0(14) . . ?
C56 C55 Mg1 106.19(12) . . ?
C56 C55 C54 120.19(17) . . ?
C56 C55 H55 119.8(14) . . ?
C55 C56 C57 119.90(19) . . ?
C55 C56 H56 121.0(15) . . ?
C57 C56 H56 119.0(15) . . ?
C56 C57 H57 120.0(13) . . ?
C58 C57 C56 120.57(17) . . ?
C58 C57 H57 119.5(13) . . ?
C57 C58 C59 120.52(18) . . ?
C57 C58 H58 120.3(14) . . ?
C59 C58 H58 119.1(15) . . ?
Mg1 C59 H59 106.5(15) . . ?
C54 C59 Mg1 57.29(9) . . ?
C54 C59 H59 119.2(14) . . ?
C58 C59 Mg1 105.26(12) . . ?
C58 C59 C54 118.97(19) . . ?
C58 C59 H59 121.9(15) . . ?
C34 B1 C36 113.87(12) . . ?
C42 B1 C34 112.39(12) . . ?
C42 B1 C36 101.41(11) . . ?
C48 B1 C34 103.73(11) . . ?
C48 B1 C36 112.37(12) . . ?
C48 B1 C42 113.47(12) . . ?
C61 C60 H60 119.9 . . ?
C61 C60 C65 120.22(17) . . ?
C65 C60 H60 119.9 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.69(18) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.87(17) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.73(17) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.29(17) . . ?
C65 C64 H64 120.4 . . ?
C60 C65 C64 120.20(17) . . ?
C60 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 F1 C30 C31 -166.36(15) . . . . ?
Mg1 F1 C30 C35 13.4(3) . . . . ?
Mg1 N1 C2 C1 164.73(10) . . . . ?
Mg1 N1 C2 C3 -15.23(18) . . . . ?
Mg1 N1 C18 C19 -79.47(16) . . . . ?
Mg1 N1 C18 C23 95.29(15) . . . . ?
Mg1 N2 C4 C3 14.67(19) . . . . ?
Mg1 N2 C4 C5 -164.84(11) . . . . ?
Mg1 N2 C6 C7 -85.88(15) . . . . ?
Mg1 N2 C6 C11 88.52(16) . . . . ?
Mg1 C2 C3 C4 -19.35(16) . . . . ?
Mg1 C54 C55 C56 -93.03(15) . . . . ?
Mg1 C54 C59 C58 90.11(16) . . . . ?
Mg1 C55 C56 C57 -66.59(18) . . . . ?
F1 C30 C31 F2 0.1(2) . . . . ?
F1 C30 C31 C32 179.10(13) . . . . ?
F1 C30 C35 F5 -0.3(2) . . . . ?
F1 C30 C35 C34 179.25(13) . . . . ?
F2 C31 C32 F3 0.1(2) . . . . ?
F2 C31 C32 C33 179.55(13) . . . . ?
F3 C32 C33 F4 0.5(2) . . . . ?
F3 C32 C33 C34 -179.22(13) . . . . ?
F4 C33 C34 C35 177.52(12) . . . . ?
F4 C33 C34 B1 2.2(2) . . . . ?
F6 C37 C38 F7 -0.9(2) . . . . ?
F6 C37 C38 C39 178.83(13) . . . . ?
F7 C38 C39 F8 1.0(2) . . . . ?
F7 C38 C39 C40 -179.76(14) . . . . ?
F8 C39 C40 F9 -1.3(2) . . . . ?
F8 C39 C40 C41 178.32(14) . . . . ?
F9 C40 C41 F10 1.8(2) . . . . ?
F9 C40 C41 C36 -179.22(13) . . . . ?
F11 C43 C44 F12 -0.8(2) . . . . ?
F11 C43 C44 C45 179.97(14) . . . . ?
F12 C44 C45 F13 -0.6(2) . . . . ?
F12 C44 C45 C46 -178.97(14) . . . . ?
F13 C45 C46 F14 0.3(2) . . . . ?
F13 C45 C46 C47 -177.91(14) . . . . ?
F14 C46 C47 F15 -1.1(2) . . . . ?
F14 C46 C47 C42 -179.73(14) . . . . ?
F16 C49 C50 F17 0.3(2) . . . . ?
F16 C49 C50 C51 178.70(13) . . . . ?
F17 C50 C51 F18 0.0(2) . . . . ?
F17 C50 C51 C52 178.53(13) . . . . ?
F18 C51 C52 F19 -0.8(2) . . . . ?
F18 C51 C52 C53 178.08(13) . . . . ?
F19 C52 C53 F20 0.9(2) . . . . ?
F19 C52 C53 C48 -178.77(13) . . . . ?
N1 C2 C3 C4 -10.1(2) . . . . ?
N1 C18 C19 C20 172.33(15) . . . . ?
N1 C18 C19 C27 -9.5(2) . . . . ?
N1 C18 C23 C22 -173.58(15) . . . . ?
N1 C18 C23 C24 6.7(2) . . . . ?
N2 C6 C7 C8 175.81(13) . . . . ?
N2 C6 C7 C15 -4.6(2) . . . . ?
N2 C6 C11 C10 -175.67(14) . . . . ?
N2 C6 C11 C12 1.2(2) . . . . ?
C1 C2 C3 C4 169.97(15) . . . . ?
C2 N1 C18 C19 100.06(17) . . . . ?
C2 N1 C18 C23 -85.18(18) . . . . ?
C2 C3 C4 Mg1 19.31(16) . . . . ?
C2 C3 C4 N2 10.3(3) . . . . ?
C2 C3 C4 C5 -170.15(14) . . . . ?
C4 N2 C6 C7 99.10(17) . . . . ?
C4 N2 C6 C11 -86.50(18) . . . . ?
C6 N2 C4 Mg1 175.24(19) . . . . ?
C6 N2 C4 C3 -170.10(14) . . . . ?
C6 N2 C4 C5 10.4(2) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C15 C16 145.57(15) . . . . ?
C6 C7 C15 C17 -89.79(19) . . . . ?
C6 C11 C12 C13 -102.81(17) . . . . ?
C6 C11 C12 C14 134.00(16) . . . . ?
C7 C6 C11 C10 -1.4(2) . . . . ?
C7 C6 C11 C12 175.45(14) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C7 C15 C16 -34.8(2) . . . . ?
C8 C7 C15 C17 89.79(19) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C6 0.4(3) . . . . ?
C9 C10 C11 C12 -176.59(16) . . . . ?
C10 C11 C12 C13 74.03(19) . . . . ?
C10 C11 C12 C14 -49.2(2) . . . . ?
C11 C6 C7 C8 1.4(2) . . . . ?
C11 C6 C7 C15 -178.97(14) . . . . ?
C15 C7 C8 C9 -179.98(16) . . . . ?
C18 N1 C2 Mg1 -179.55(18) . . . . ?
C18 N1 C2 C1 -14.8(2) . . . . ?
C18 N1 C2 C3 165.22(14) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C18 C19 C27 C28 117.33(17) . . . . ?
C18 C19 C27 C29 -119.87(17) . . . . ?
C18 C23 C24 C25 -127.94(18) . . . . ?
C18 C23 C24 C26 108.4(2) . . . . ?
C19 C18 C23 C22 1.1(2) . . . . ?
C19 C18 C23 C24 -178.52(16) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C19 C27 C28 -64.5(2) . . . . ?
C20 C19 C27 C29 58.3(2) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C21 C22 C23 C24 -179.40(18) . . . . ?
C22 C23 C24 C25 52.4(2) . . . . ?
C22 C23 C24 C26 -71.3(2) . . . . ?
C23 C18 C19 C20 -2.3(2) . . . . ?
C23 C18 C19 C27 175.88(15) . . . . ?
C27 C19 C20 C21 -176.75(17) . . . . ?
C30 C31 C32 F3 -178.95(13) . . . . ?
C30 C31 C32 C33 0.5(2) . . . . ?
C31 C30 C35 F5 179.52(13) . . . . ?
C31 C30 C35 C34 -1.0(2) . . . . ?
C31 C32 C33 F4 -178.94(13) . . . . ?
C31 C32 C33 C34 1.3(2) . . . . ?
C32 C33 C34 C35 -2.7(2) . . . . ?
C32 C33 C34 B1 -178.06(14) . . . . ?
C33 C34 C35 F5 -177.95(12) . . . . ?
C33 C34 C35 C30 2.5(2) . . . . ?
C33 C34 B1 C36 -129.48(15) . . . . ?
C33 C34 B1 C42 -14.9(2) . . . . ?
C33 C34 B1 C48 108.07(15) . . . . ?
C35 C30 C31 F2 -179.72(13) . . . . ?
C35 C30 C31 C32 -0.7(2) . . . . ?
C35 C34 B1 C36 55.45(18) . . . . ?
C35 C34 B1 C42 170.04(13) . . . . ?
C35 C34 B1 C48 -67.00(16) . . . . ?
C36 C37 C38 F7 -179.92(13) . . . . ?
C36 C37 C38 C39 -0.2(2) . . . . ?
C37 C36 C41 F10 178.19(12) . . . . ?
C37 C36 C41 C40 -0.8(2) . . . . ?
C37 C36 B1 C34 13.9(2) . . . . ?
C37 C36 B1 C42 -107.07(16) . . . . ?
C37 C36 B1 C48 131.44(15) . . . . ?
C37 C38 C39 F8 -178.77(14) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 F9 179.40(14) . . . . ?
C38 C39 C40 C41 -0.9(2) . . . . ?
C39 C40 C41 F10 -177.85(13) . . . . ?
C39 C40 C41 C36 1.1(2) . . . . ?
C41 C36 C37 F6 -178.66(12) . . . . ?
C41 C36 C37 C38 0.3(2) . . . . ?
C41 C36 B1 C34 -173.22(12) . . . . ?
C41 C36 B1 C42 65.84(15) . . . . ?
C41 C36 B1 C48 -55.65(17) . . . . ?
C42 C43 C44 F12 179.37(14) . . . . ?
C42 C43 C44 C45 0.2(2) . . . . ?
C43 C42 C47 F15 -176.67(13) . . . . ?
C43 C42 C47 C46 1.8(2) . . . . ?
C43 C42 B1 C34 -57.00(17) . . . . ?
C43 C42 B1 C36 64.97(16) . . . . ?
C43 C42 B1 C48 -174.30(13) . . . . ?
C43 C44 C45 F13 178.57(14) . . . . ?
C43 C44 C45 C46 0.2(2) . . . . ?
C44 C45 C46 F14 178.60(14) . . . . ?
C44 C45 C46 C47 0.4(2) . . . . ?
C45 C46 C47 F15 177.02(13) . . . . ?
C45 C46 C47 C42 -1.6(2) . . . . ?
C47 C42 C43 F11 179.05(13) . . . . ?
C47 C42 C43 C44 -1.2(2) . . . . ?
C47 C42 B1 C34 130.10(15) . . . . ?
C47 C42 B1 C36 -107.93(16) . . . . ?
C47 C42 B1 C48 12.8(2) . . . . ?
C48 C49 C50 F17 179.94(13) . . . . ?
C48 C49 C50 C51 -1.6(2) . . . . ?
C49 C48 C53 F20 176.74(13) . . . . ?
C49 C48 C53 C52 -3.6(2) . . . . ?
C49 C48 B1 C34 -68.16(16) . . . . ?
C49 C48 B1 C36 168.40(13) . . . . ?
C49 C48 B1 C42 54.08(18) . . . . ?
C49 C50 C51 F18 -178.42(13) . . . . ?
C49 C50 C51 C52 0.1(2) . . . . ?
C50 C51 C52 F19 -179.32(13) . . . . ?
C50 C51 C52 C53 -0.4(2) . . . . ?
C51 C52 C53 F20 -177.94(13) . . . . ?
C51 C52 C53 C48 2.4(2) . . . . ?
C53 C48 C49 F16 -177.11(12) . . . . ?
C53 C48 C49 C50 3.2(2) . . . . ?
C53 C48 B1 C34 109.89(16) . . . . ?
C53 C48 B1 C36 -13.6(2) . . . . ?
C53 C48 B1 C42 -127.87(15) . . . . ?
C54 C55 C56 C57 -0.3(3) . . . . ?
C55 C54 C59 Mg1 -88.23(16) . . . . ?
C55 C54 C59 C58 1.9(3) . . . . ?
C55 C56 C57 C58 1.8(3) . . . . ?
C56 C57 C58 C59 -1.4(3) . . . . ?
C57 C58 C59 Mg1 60.27(19) . . . . ?
C57 C58 C59 C54 -0.4(3) . . . . ?
C59 C54 C55 Mg1 91.53(16) . . . . ?
C59 C54 C55 C56 -1.5(3) . . . . ?
B1 C34 C35 F5 -2.2(2) . . . . ?
B1 C34 C35 C30 178.26(13) . . . . ?
B1 C36 C37 F6 -5.5(2) . . . . ?
B1 C36 C37 C38 173.45(14) . . . . ?
B1 C36 C41 F10 4.22(19) . . . . ?
B1 C36 C41 C40 -174.73(14) . . . . ?
B1 C42 C43 F11 5.1(2) . . . . ?
B1 C42 C43 C44 -175.14(14) . . . . ?
B1 C42 C47 F15 -3.5(2) . . . . ?
B1 C42 C47 C46 175.02(14) . . . . ?
B1 C48 C49 F16 1.2(2) . . . . ?
B1 C48 C49 C50 -178.46(14) . . . . ?
B1 C48 C53 F20 -1.4(2) . . . . ?
B1 C48 C53 C52 178.28(14) . . . . ?
C60 C61 C62 C63 -0.4(3) . . . . ?
C61 C60 C65 C64 0.6(3) . . . . ?
C61 C62 C63 C64 0.7(3) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C63 C64 C65 C60 -0.3(3) . . . . ?
C65 C60 C61 C62 -0.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 0 -13 0.1096 2.0046 0.0001 -13.0040 -0.0820 0.3619 -0.9782
-8 1 -1 0.0467 -7.9935 0.9993 -1.0061 0.3606 -0.8848 -0.4702
-1 -1 -11 0.0982 -0.9940 -1.0001 -11.0043 0.2190 0.0289 -0.9983
0 -7 8 0.0634 -0.0034 -6.9997 8.0086 0.8563 0.0387 0.4547
1 0 11 0.1075 0.9940 0.0001 11.0051 -0.0932 -0.0108 0.9681
7 0 0 0.0328 6.9947 0.0005 0.0043 -0.4229 0.7680 0.3650
-6 -1 10 0.0693 -6.0001 -1.0004 10.0011 0.4584 -0.7498 0.4896
6 4 -4 0.0572 5.9971 4.0003 -4.0009 -0.8535 0.6300 0.1006
6 3 0 0.0572 5.9953 3.0003 0.0014 -0.7397 0.6042 0.4035
-1 8 -7 0.0816 -0.9964 7.9995 -7.0095 -0.9246 -0.1774 -0.3934
0 8 1 0.0941 -0.0009 7.9996 0.9943 -1.0088 -0.1553 0.3249
-5 7 5 0.1085 -4.9989 6.9993 4.9936 -0.5930 -0.7297 0.3671
-6 -3 3 0.0531 -5.9967 -3.0003 2.9998 0.7307 -0.6370 -0.1537
-6 -3 7 0.0408 -5.9986 -3.0003 7.0014 0.7188 -0.6809 0.1794
1 -1 -12 0.1001 1.0050 -0.9999 -12.0035 0.1011 0.2593 -0.9773

_olex2_date_sample_data_collection 2015-03-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hasj180418a
_database_code_depnum_ccdc_archive 'CCDC 1844572'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H47 B Ca F20 N2, C6 H6'
_chemical_formula_sum            'C65 H53 B Ca F20 N2'
_chemical_formula_weight         1292.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ca B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.4894(2)
_cell_length_b                   16.6388(2)
_cell_length_c                   22.8557(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3470(10)
_cell_angle_gamma                90
_cell_volume                     5873.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11340
_cell_measurement_temperature    100.00(19)
_cell_measurement_theta_max      73.1030
_cell_measurement_theta_min      3.8500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 12 0.0939
0 -11 3 0.1068
6 -3 -11 0.0866
-2 0 15 0.0738
3 -2 -14 0.0806
4 -9 -5 0.1049
5 -4 11 0.0713
-2 -1 -14 0.0545
-5 9 5 0.1234
8 -4 -7 0.0805
-1 -11 -1 0.1051
6 6 -9 0.1012
2 3 14 0.0721
5 -1 12 0.0515
9 -3 5 0.0660
7 4 8 0.0704
-3 -10 -4 0.0924
-5 1 -12 0.0368
-5 -6 -10 0.0642
-8 0 -7 0.0616
-2 5 13 0.0951

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9999 -0.0003 12.0000 0.1829 0.8227 0.4827
-0.0002 -10.9996 3.0000 0.1958 0.6215 -0.8080
5.9999 -2.9996 -11.0000 -0.1347 -0.6427 -0.6994
-1.9999 -0.0007 15.0000 -0.2590 0.9087 0.3820
2.9999 -1.9993 -14.0000 0.1928 -0.7912 -0.5601
3.9998 -8.9995 -5.0000 0.0225 -0.0085 -0.9719
5.0000 -4.0006 11.0000 -0.6603 0.6888 -0.2958
-2.0001 -0.9991 -14.0000 0.6103 -0.7232 -0.2799
-4.9998 8.9996 5.0000 0.0662 0.0302 1.0122
7.9999 -3.9998 -7.0000 -0.4027 -0.4147 -0.7784
-1.0002 -10.9994 -1.0000 0.4009 0.4125 -0.8482
6.0001 5.9999 -9.0000 -0.4246 -0.8942 0.0512
2.0002 2.9991 14.0000 -0.6618 0.6417 0.4378
5.0001 -1.0008 12.0000 -0.7666 0.6241 -0.0389
9.0000 -3.0005 5.0000 -0.8661 0.2149 -0.4985
7.0002 3.9991 8.0000 -0.9563 0.1461 0.1949
-3.0002 -9.9992 -4.0000 0.6397 0.2422 -0.7490
-5.0001 1.0008 -12.0000 0.7666 -0.6241 0.0389
-5.0002 -5.9990 -10.0000 0.8886 -0.2234 -0.4734
-8.0001 0.0007 -7.0000 0.9129 -0.2297 0.1812
-1.9998 4.9992 13.0000 -0.3295 0.5895 0.7365

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20692
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_min         3.289
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  31.00   1.00    1.00    --  -41.69  38.00-150.00   95
  2  ω   -114.00 -21.00   1.00    1.00    --  -41.69 -38.00-150.00   93
  3  ω     24.00 108.00   1.00    5.00    --  105.04 -94.00 -60.00   84
  4  ω     83.00 109.00   1.00    5.00    --  105.04 -94.00-180.00   26
  5  ω     35.00 120.00   1.00    5.00    --  105.04 -61.00 -30.00   85
  6  ω     31.00 135.00   1.00    5.00    --  105.04 -15.00  30.00  104
  7  ω    122.00 168.00   1.00    5.00    --  105.04  77.00  30.00   46
  8  ω     26.00  61.00   1.00    5.00    --  105.04 -94.00-180.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0886567000
_diffrn_orient_matrix_UB_12      -0.0257371000
_diffrn_orient_matrix_UB_13      -0.0290900000
_diffrn_orient_matrix_UB_21      -0.0217568000
_diffrn_orient_matrix_UB_22      -0.0407706000
_diffrn_orient_matrix_UB_23      0.0576763000
_diffrn_orient_matrix_UB_31      -0.0402417000
_diffrn_orient_matrix_UB_32      0.0789401000
_diffrn_orient_matrix_UB_33      0.0201079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10121
_reflns_number_total             11345
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+1.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C15(H15), C24(H24), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C32(H32), C33(H33), C34(H34), C63(H63), C21(H21), C30(H30), C31(H31),
 C22(H22), C35(H35), C20(H20), C61(H61), C62(H62), C64(H64), C65(H65), C60(H60),
  C8(H8), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C16(H16A,H16B,H16C),
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.73221(2) 0.25423(2) 0.67907(2) 0.01782(9) Uani 1 1 d . . . . .
F5 F 0.80490(7) 0.68609(6) 0.72045(4) 0.0218(2) Uani 1 1 d . . . . .
F6 F 0.96142(7) 0.63922(6) 0.67692(5) 0.0233(2) Uani 1 1 d . . . . .
F1 F 0.78079(7) 0.42465(6) 0.63695(4) 0.0232(2) Uani 1 1 d . . . . .
F16 F 0.62428(7) 0.51999(6) 0.60194(5) 0.0253(2) Uani 1 1 d . . . . .
F15 F 0.92613(7) 0.50441(6) 0.59343(4) 0.0237(2) Uani 1 1 d . . . . .
F20 F 0.72595(7) 0.78774(6) 0.62263(5) 0.0248(2) Uani 1 1 d . . . . .
F10 F 0.77294(7) 0.72656(6) 0.51616(4) 0.0248(2) Uani 1 1 d . . . . .
F4 F 0.81578(7) 0.62088(7) 0.82683(4) 0.0265(2) Uani 1 1 d . . . . .
F2 F 0.79451(7) 0.36240(6) 0.74177(5) 0.0256(2) Uani 1 1 d . . . . .
F9 F 0.88341(7) 0.84121(6) 0.49415(5) 0.0264(2) Uani 1 1 d . . . . .
F8 F 1.03832(7) 0.85468(6) 0.56098(5) 0.0287(2) Uani 1 1 d . . . . .
F7 F 1.07289(7) 0.75205(7) 0.65184(5) 0.0291(2) Uani 1 1 d . . . . .
F11 F 0.66269(7) 0.59138(7) 0.49369(5) 0.0274(2) Uani 1 1 d . . . . .
F14 F 0.96084(7) 0.42040(7) 0.49831(5) 0.0283(2) Uani 1 1 d . . . . .
F18 F 0.42969(7) 0.73588(7) 0.59924(5) 0.0306(3) Uani 1 1 d . . . . .
F17 F 0.46127(7) 0.57494(7) 0.59371(5) 0.0296(2) Uani 1 1 d . . . . .
F3 F 0.81390(8) 0.45729(7) 0.83978(5) 0.0302(2) Uani 1 1 d . . . . .
F19 F 0.56521(7) 0.83976(7) 0.61393(5) 0.0287(2) Uani 1 1 d . . . . .
F13 F 0.84803(8) 0.41951(7) 0.40148(5) 0.0316(3) Uani 1 1 d . . . . .
F12 F 0.69958(8) 0.50793(8) 0.40085(5) 0.0328(3) Uani 1 1 d . . . . .
N2 N 0.76844(9) 0.22282(8) 0.58738(6) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.60416(9) 0.28941(9) 0.62969(6) 0.0180(3) Uani 1 1 d . . . . .
C54 C 0.68477(11) 0.65002(10) 0.60958(7) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.67184(11) 0.32182(10) 0.54048(7) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.6693 0.3595 0.5103 0.023 Uiso 1 1 calc R . . . .
C4 C 0.74361(11) 0.27005(10) 0.54207(7) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.83512(11) 0.16435(10) 0.58052(7) 0.0191(3) Uani 1 1 d . . . . .
C37 C 0.79842(11) 0.44454(10) 0.73650(8) 0.0213(3) Uani 1 1 d . . . . .
C42 C 0.85814(11) 0.67775(10) 0.59919(7) 0.0183(3) Uani 1 1 d . . . . .
C59 C 0.66396(11) 0.73094(11) 0.61452(7) 0.0197(3) Uani 1 1 d . . . . .
C36 C 0.79201(11) 0.47866(10) 0.68141(8) 0.0191(3) Uani 1 1 d . . . . .
C55 C 0.61242(12) 0.60012(11) 0.60517(7) 0.0209(3) Uani 1 1 d . . . . .
C47 C 0.84596(11) 0.73078(10) 0.55191(7) 0.0202(3) Uani 1 1 d . . . . .
C49 C 0.73749(11) 0.54960(11) 0.49861(8) 0.0214(3) Uani 1 1 d . . . . .
C43 C 0.93764(11) 0.68703(10) 0.63073(7) 0.0191(3) Uani 1 1 d . . . . .
C41 C 0.79548(10) 0.56106(10) 0.67155(7) 0.0176(3) Uani 1 1 d . . . . .
C46 C 0.90339(12) 0.79027(10) 0.53887(7) 0.0212(3) Uani 1 1 d . . . . .
C48 C 0.79172(11) 0.55124(10) 0.55017(7) 0.0194(3) Uani 1 1 d . . . . .
C38 C 0.80760(11) 0.49055(11) 0.78652(8) 0.0214(3) Uani 1 1 d . . . . .
C40 C 0.80293(11) 0.60519(10) 0.72347(8) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.60298(11) 0.32564(10) 0.57748(7) 0.0185(3) Uani 1 1 d . . . . .
C45 C 0.98116(12) 0.79753(10) 0.57224(8) 0.0221(3) Uani 1 1 d . . . . .
C51 C 0.83023(12) 0.46274(11) 0.44862(8) 0.0232(4) Uani 1 1 d . . . . .
C39 C 0.80887(11) 0.57324(11) 0.77948(7) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.52580(11) 0.27976(10) 0.65826(7) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.92195(12) 0.18270(11) 0.59814(7) 0.0214(3) Uani 1 1 d . . . . .
C53 C 0.86671(11) 0.50633(10) 0.54679(7) 0.0207(3) Uani 1 1 d . . . . .
C44 C 0.99788(11) 0.74521(10) 0.61831(8) 0.0217(3) Uani 1 1 d . . . . .
C52 C 0.88712(12) 0.46272(11) 0.49820(8) 0.0221(3) Uani 1 1 d . . . . .
C58 C 0.57996(12) 0.76028(11) 0.61084(8) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.81226(13) 0.08718(11) 0.55887(8) 0.0243(4) Uani 1 1 d . . . . .
C56 C 0.52770(12) 0.62683(11) 0.60135(8) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.79565(12) 0.27005(11) 0.48845(8) 0.0228(3) Uani 1 1 d . . . . .
H5A H 0.8507 0.2952 0.4980 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.7647 0.2993 0.4573 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.8045 0.2157 0.4761 0.034 Uiso 1 1 calc GR . . . .
C50 C 0.75507(12) 0.50666(12) 0.44889(8) 0.0249(4) Uani 1 1 d . . . . .
C32 C 0.74758(13) 0.18363(11) 0.79785(8) 0.0259(4) Uani 1 1 d . . . . .
H32 H 0.7663 0.2158 0.8296 0.031 Uiso 1 1 calc R . . . .
C57 C 0.51112(11) 0.70799(12) 0.60371(7) 0.0235(4) Uani 1 1 d . . . . .
C33 C 0.80739(12) 0.14153(11) 0.76727(8) 0.0252(4) Uani 1 1 d . . . . .
H33 H 0.8662 0.1456 0.7787 0.030 Uiso 1 1 calc R . . . .
C34 C 0.77985(13) 0.09349(11) 0.71991(8) 0.0261(4) Uani 1 1 d . . . . .
H34 H 0.8200 0.0656 0.6994 0.031 Uiso 1 1 calc R . . . .
C1 C 0.52403(12) 0.37192(11) 0.55423(8) 0.0233(3) Uani 1 1 d . . . . .
H1A H 0.4851 0.3366 0.5320 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.5412 0.4147 0.5295 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.4955 0.3940 0.5864 0.035 Uiso 1 1 calc GR . . . .
C63 C 0.95120(13) 0.56363(12) 0.20170(8) 0.0271(4) Uani 1 1 d . . . . .
H63 H 0.9875 0.5586 0.1713 0.032 Uiso 1 1 calc R . . . .
C27 C 0.94922(12) 0.26504(11) 0.62226(8) 0.0244(4) Uani 1 1 d . . . . .
H27 H 0.9015 0.3025 0.6124 0.029 Uiso 1 1 calc R . . . .
C11 C 0.51146(12) 0.32586(11) 0.70846(8) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.46728(12) 0.21823(12) 0.63990(8) 0.0248(4) Uani 1 1 d . . . . .
C21 C 0.96329(14) 0.04909(12) 0.56988(9) 0.0294(4) Uani 1 1 d . . . . .
H21 H 1.0063 0.0111 0.5653 0.035 Uiso 1 1 calc R . . . .
C30 C 0.63153(13) 0.12922(11) 0.73340(9) 0.0277(4) Uani 1 1 d . . . . .
H30 H 0.5728 0.1251 0.7220 0.033 Uiso 1 1 calc R . . . .
C31 C 0.65944(13) 0.17749(12) 0.78076(8) 0.0270(4) Uani 1 1 d . . . . .
H31 H 0.6193 0.2057 0.8011 0.032 Uiso 1 1 calc R . . . .
C22 C 0.98455(13) 0.12347(12) 0.59340(8) 0.0263(4) Uani 1 1 d . . . . .
H22 H 1.0418 0.1343 0.6063 0.032 Uiso 1 1 calc R . . . .
C35 C 0.69146(13) 0.08715(11) 0.70307(8) 0.0268(4) Uani 1 1 d . . . . .
H35 H 0.6727 0.0547 0.6715 0.032 Uiso 1 1 calc R . . . .
C20 C 0.87807(15) 0.03136(11) 0.55322(9) 0.0298(4) Uani 1 1 d . . . . .
H20 H 0.8642 -0.0191 0.5378 0.036 Uiso 1 1 calc R . . . .
C61 C 0.91776(13) 0.53235(12) 0.29977(8) 0.0288(4) Uani 1 1 d . . . . .
H61 H 0.9315 0.5064 0.3353 0.035 Uiso 1 1 calc R . . . .
C62 C 0.97119(12) 0.52454(11) 0.25448(9) 0.0279(4) Uani 1 1 d . . . . .
H62 H 1.0207 0.4929 0.2594 0.034 Uiso 1 1 calc R . . . .
C15 C 0.56652(13) 0.39862(11) 0.72680(8) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.6148 0.4015 0.7015 0.032 Uiso 1 1 calc R . . . .
C29 C 1.02970(13) 0.29745(12) 0.59517(9) 0.0288(4) Uani 1 1 d . . . . .
H29A H 1.0792 0.2658 0.6085 0.043 Uiso 1 1 calc GR . . . .
H29B H 1.0391 0.3524 0.6069 0.043 Uiso 1 1 calc GR . . . .
H29C H 1.0213 0.2945 0.5532 0.043 Uiso 1 1 calc GR . . . .
C64 C 0.87733(13) 0.61006(12) 0.19418(9) 0.0300(4) Uani 1 1 d . . . . .
H64 H 0.8639 0.6363 0.1587 0.036 Uiso 1 1 calc R . . . .
C65 C 0.82323(13) 0.61762(12) 0.23933(10) 0.0319(4) Uani 1 1 d . . . . .
H65 H 0.7733 0.6487 0.2342 0.038 Uiso 1 1 calc R . . . .
C60 C 0.84354(14) 0.57891(12) 0.29218(9) 0.0310(4) Uani 1 1 d . . . . .
H60 H 0.8074 0.5841 0.3226 0.037 Uiso 1 1 calc R . . . .
C8 C 0.39758(13) 0.20222(13) 0.67328(9) 0.0316(4) Uani 1 1 d . . . . .
H8 H 0.3588 0.1617 0.6614 0.038 Uiso 1 1 calc R . . . .
C16 C 0.60418(14) 0.39478(12) 0.79089(9) 0.0314(4) Uani 1 1 d . . . . .
H16A H 0.5580 0.3887 0.8163 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.6353 0.4434 0.8006 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.6428 0.3497 0.7959 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.96515(15) 0.26289(14) 0.68906(9) 0.0335(4) Uani 1 1 d . . . . .
H28A H 0.9144 0.2431 0.7059 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.9779 0.3161 0.7034 0.050 Uiso 1 1 calc GR . . . .
H28C H 1.0132 0.2281 0.6998 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.44108(14) 0.30720(13) 0.74061(9) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.4318 0.3369 0.7740 0.039 Uiso 1 1 calc R . . . .
C24 C 0.71801(14) 0.06459(12) 0.54331(9) 0.0318(4) Uani 1 1 d . . . . .
H24 H 0.6823 0.0995 0.5662 0.038 Uiso 1 1 calc R . . . .
C9 C 0.38488(14) 0.24548(14) 0.72378(11) 0.0367(5) Uani 1 1 d . . . . .
H9 H 0.3389 0.2331 0.7461 0.044 Uiso 1 1 calc R . . . .
C12 C 0.47498(14) 0.17049(13) 0.58401(9) 0.0339(4) Uani 1 1 d . . . . .
H12 H 0.5266 0.1891 0.5657 0.041 Uiso 1 1 calc R . . . .
C25 C 0.69924(17) -0.02241(13) 0.56033(11) 0.0409(5) Uani 1 1 d . . . . .
H25A H 0.7250 -0.0584 0.5338 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.6378 -0.0310 0.5582 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.7232 -0.0324 0.5996 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.48491(15) 0.08027(14) 0.59622(11) 0.0403(5) Uani 1 1 d . . . . .
H13A H 0.5348 0.0713 0.6230 0.060 Uiso 1 1 calc GR . . . .
H13B H 0.4919 0.0524 0.5601 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.4342 0.0606 0.6132 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.51280(16) 0.47560(13) 0.71802(10) 0.0379(5) Uani 1 1 d . . . . .
H17A H 0.4884 0.4783 0.6782 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.5493 0.5215 0.7263 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.4670 0.4753 0.7441 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.78258(12) 0.60981(11) 0.60793(8) 0.0181(4) Uani 1 1 d . . . . .
C14 C 0.39540(17) 0.18494(15) 0.54055(10) 0.0435(5) Uani 1 1 d . . . . .
H14A H 0.3449 0.1624 0.5562 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.4045 0.1598 0.5037 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.3872 0.2417 0.5347 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.6897(2) 0.07773(18) 0.47854(12) 0.0534(7) Uani 1 1 d . . . . .
H26A H 0.6917 0.1341 0.4697 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.6317 0.0583 0.4705 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.7280 0.0491 0.4548 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 F1 3.1054(11) . ?
Ca1 F2 2.4524(11) . ?
Ca1 N2 2.2711(14) . ?
Ca1 N1 2.2828(14) . ?
Ca1 C32 2.9510(18) . ?
Ca1 C33 2.9293(17) . ?
Ca1 C34 2.9093(18) . ?
Ca1 C30 2.9315(19) . ?
Ca1 C31 2.9496(18) . ?
Ca1 C35 2.9120(19) . ?
F5 C40 1.3483(19) . ?
F6 C43 1.351(2) . ?
F1 C36 1.3579(19) . ?
F16 C55 1.349(2) . ?
F15 C53 1.355(2) . ?
F20 C59 1.350(2) . ?
F10 C47 1.346(2) . ?
F4 C39 1.339(2) . ?
F2 C37 1.3738(19) . ?
F9 C46 1.346(2) . ?
F8 C45 1.337(2) . ?
F7 C44 1.347(2) . ?
F11 C49 1.349(2) . ?
F14 C52 1.341(2) . ?
F18 C57 1.341(2) . ?
F17 C56 1.344(2) . ?
F3 C38 1.334(2) . ?
F19 C58 1.345(2) . ?
F13 C51 1.341(2) . ?
F12 C50 1.342(2) . ?
N2 C4 1.333(2) . ?
N2 C18 1.436(2) . ?
N1 C2 1.336(2) . ?
N1 C6 1.430(2) . ?
C54 C59 1.391(2) . ?
C54 C55 1.392(2) . ?
C54 B1 1.659(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(3) . ?
C3 C2 1.412(2) . ?
C4 C5 1.517(2) . ?
C18 C23 1.408(3) . ?
C18 C19 1.411(2) . ?
C37 C36 1.378(3) . ?
C37 C38 1.374(3) . ?
C42 C47 1.397(2) . ?
C42 C43 1.387(2) . ?
C42 B1 1.650(2) . ?
C59 C58 1.386(3) . ?
C36 C41 1.391(2) . ?
C55 C56 1.382(3) . ?
C47 C46 1.378(3) . ?
C49 C48 1.395(2) . ?
C49 C50 1.387(3) . ?
C43 C44 1.389(2) . ?
C41 C40 1.393(2) . ?
C41 B1 1.664(2) . ?
C46 C45 1.381(3) . ?
C48 C53 1.388(3) . ?
C48 B1 1.655(2) . ?
C38 C39 1.386(3) . ?
C40 C39 1.383(2) . ?
C2 C1 1.507(2) . ?
C45 C44 1.376(3) . ?
C51 C52 1.382(3) . ?
C51 C50 1.375(3) . ?
C6 C11 1.412(3) . ?
C6 C7 1.410(3) . ?
C23 C27 1.524(2) . ?
C23 C22 1.393(3) . ?
C53 C52 1.383(3) . ?
C58 C57 1.376(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.523(3) . ?
C56 C57 1.376(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.391(3) . ?
C32 C31 1.395(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C62 1.385(3) . ?
C63 C64 1.381(3) . ?
C27 H27 0.9800 . ?
C27 C29 1.531(3) . ?
C27 C28 1.528(3) . ?
C11 C15 1.521(3) . ?
C11 C10 1.395(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.517(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C21 C20 1.378(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.380(3) . ?
C61 C60 1.386(3) . ?
C62 H62 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.536(3) . ?
C15 C17 1.532(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C64 H64 0.9300 . ?
C64 C65 1.383(3) . ?
C65 H65 0.9300 . ?
C65 C60 1.384(3) . ?
C60 H60 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.532(3) . ?
C24 C26 1.527(3) . ?
C9 H9 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C14 1.542(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Ca1 F1 54.35(3) . . ?
F2 Ca1 C32 75.75(4) . . ?
F2 Ca1 C33 87.10(4) . . ?
F2 Ca1 C34 114.09(5) . . ?
F2 Ca1 C30 118.14(5) . . ?
F2 Ca1 C31 90.82(5) . . ?
F2 Ca1 C35 132.21(5) . . ?
N2 Ca1 F1 80.88(4) . . ?
N2 Ca1 F2 126.46(5) . . ?
N2 Ca1 N1 82.47(5) . . ?
N2 Ca1 C32 138.50(5) . . ?
N2 Ca1 C33 112.00(5) . . ?
N2 Ca1 C34 90.58(5) . . ?
N2 Ca1 C30 113.84(6) . . ?
N2 Ca1 C31 139.77(5) . . ?
N2 Ca1 C35 91.52(5) . . ?
N1 Ca1 F1 80.47(4) . . ?
N1 Ca1 F2 112.91(5) . . ?
N1 Ca1 C32 124.29(5) . . ?
N1 Ca1 C33 142.15(5) . . ?
N1 Ca1 C34 125.74(6) . . ?
N1 Ca1 C30 85.48(5) . . ?
N1 Ca1 C31 97.53(5) . . ?
N1 Ca1 C35 98.36(5) . . ?
C32 Ca1 F1 130.10(4) . . ?
C33 Ca1 F1 134.82(4) . . ?
C33 Ca1 C32 27.37(6) . . ?
C33 Ca1 C30 56.69(5) . . ?
C33 Ca1 C31 48.42(5) . . ?
C34 Ca1 F1 151.32(5) . . ?
C34 Ca1 C32 48.55(5) . . ?
C34 Ca1 C33 27.47(5) . . ?
C34 Ca1 C30 48.85(6) . . ?
C34 Ca1 C31 56.77(6) . . ?
C34 Ca1 C35 27.79(6) . . ?
C30 Ca1 F1 158.18(5) . . ?
C30 Ca1 C32 48.42(5) . . ?
C30 Ca1 C31 27.34(6) . . ?
C31 Ca1 F1 139.08(4) . . ?
C31 Ca1 C32 27.35(6) . . ?
C35 Ca1 F1 172.39(4) . . ?
C35 Ca1 C32 56.65(5) . . ?
C35 Ca1 C33 48.68(5) . . ?
C35 Ca1 C30 27.50(6) . . ?
C35 Ca1 C31 48.47(5) . . ?
C36 F1 Ca1 113.12(9) . . ?
C37 F2 Ca1 134.19(10) . . ?
C4 N2 Ca1 120.28(11) . . ?
C4 N2 C18 118.81(14) . . ?
C18 N2 Ca1 119.12(10) . . ?
C2 N1 Ca1 120.66(11) . . ?
C2 N1 C6 120.25(14) . . ?
C6 N1 Ca1 118.76(10) . . ?
C59 C54 C55 113.14(16) . . ?
C59 C54 B1 127.57(15) . . ?
C55 C54 B1 119.29(15) . . ?
C4 C3 H3 114.9 . . ?
C4 C3 C2 130.13(15) . . ?
C2 C3 H3 114.9 . . ?
N2 C4 C3 124.23(15) . . ?
N2 C4 C5 119.20(15) . . ?
C3 C4 C5 116.56(15) . . ?
C23 C18 N2 120.08(15) . . ?
C23 C18 C19 120.42(16) . . ?
C19 C18 N2 119.42(16) . . ?
F2 C37 C36 119.30(16) . . ?
F2 C37 C38 118.93(15) . . ?
C38 C37 C36 121.77(16) . . ?
C47 C42 B1 118.09(15) . . ?
C43 C42 C47 113.21(15) . . ?
C43 C42 B1 128.54(15) . . ?
F20 C59 C54 121.46(15) . . ?
F20 C59 C58 114.61(15) . . ?
C58 C59 C54 123.93(17) . . ?
F1 C36 C37 114.04(15) . . ?
F1 C36 C41 122.37(15) . . ?
C37 C36 C41 123.58(16) . . ?
F16 C55 C54 118.77(15) . . ?
F16 C55 C56 116.56(16) . . ?
C56 C55 C54 124.62(17) . . ?
F10 C47 C42 119.65(15) . . ?
F10 C47 C46 115.63(15) . . ?
C46 C47 C42 124.71(16) . . ?
F11 C49 C48 121.26(16) . . ?
F11 C49 C50 114.72(15) . . ?
C50 C49 C48 124.03(17) . . ?
F6 C43 C42 121.28(15) . . ?
F6 C43 C44 115.00(15) . . ?
C42 C43 C44 123.72(16) . . ?
C36 C41 C40 112.54(15) . . ?
C36 C41 B1 128.21(15) . . ?
C40 C41 B1 118.97(14) . . ?
F9 C46 C47 120.10(16) . . ?
F9 C46 C45 120.32(16) . . ?
C47 C46 C45 119.57(16) . . ?
C49 C48 B1 127.08(15) . . ?
C53 C48 C49 113.28(16) . . ?
C53 C48 B1 118.93(14) . . ?
F3 C38 C37 121.58(16) . . ?
F3 C38 C39 121.15(16) . . ?
C37 C38 C39 117.26(16) . . ?
F5 C40 C41 118.91(15) . . ?
F5 C40 C39 115.52(15) . . ?
C39 C40 C41 125.56(16) . . ?
N1 C2 C3 123.70(15) . . ?
N1 C2 C1 120.09(15) . . ?
C3 C2 C1 116.19(15) . . ?
F8 C45 C46 121.22(16) . . ?
F8 C45 C44 120.55(16) . . ?
C44 C45 C46 118.22(16) . . ?
F13 C51 C52 120.10(17) . . ?
F13 C51 C50 120.95(16) . . ?
C50 C51 C52 118.94(16) . . ?
F4 C39 C38 119.67(15) . . ?
F4 C39 C40 121.08(16) . . ?
C40 C39 C38 119.25(16) . . ?
C11 C6 N1 120.09(15) . . ?
C7 C6 N1 119.62(16) . . ?
C7 C6 C11 119.94(16) . . ?
C18 C23 C27 122.06(16) . . ?
C22 C23 C18 118.69(17) . . ?
C22 C23 C27 119.25(17) . . ?
F15 C53 C48 119.36(15) . . ?
F15 C53 C52 115.87(16) . . ?
C52 C53 C48 124.77(16) . . ?
F7 C44 C43 120.43(16) . . ?
F7 C44 C45 119.09(16) . . ?
C45 C44 C43 120.47(17) . . ?
F14 C52 C51 119.44(16) . . ?
F14 C52 C53 121.35(16) . . ?
C51 C52 C53 119.21(17) . . ?
F19 C58 C59 120.37(17) . . ?
F19 C58 C57 119.65(16) . . ?
C57 C58 C59 119.98(16) . . ?
C18 C19 C24 121.12(17) . . ?
C20 C19 C18 118.26(18) . . ?
C20 C19 C24 120.61(17) . . ?
F17 C56 C55 121.03(17) . . ?
F17 C56 C57 119.46(16) . . ?
C57 C56 C55 119.48(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F12 C50 C49 120.59(18) . . ?
F12 C50 C51 119.64(17) . . ?
C51 C50 C49 119.76(17) . . ?
Ca1 C32 H32 119.2 . . ?
C33 C32 Ca1 75.45(10) . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.82(17) . . ?
C31 C32 Ca1 76.27(10) . . ?
C31 C32 H32 120.1 . . ?
F18 C57 C58 120.41(17) . . ?
F18 C57 C56 120.93(17) . . ?
C58 C57 C56 118.66(16) . . ?
Ca1 C33 H33 118.4 . . ?
C32 C33 Ca1 77.18(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 Ca1 75.46(10) . . ?
C34 C33 C32 120.35(18) . . ?
C34 C33 H33 119.8 . . ?
Ca1 C34 H34 117.4 . . ?
C33 C34 Ca1 77.06(10) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.70(18) . . ?
C35 C34 Ca1 76.21(11) . . ?
C35 C34 H34 120.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 119.98(18) . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C29 112.46(15) . . ?
C23 C27 C28 111.07(16) . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 109.72(16) . . ?
C6 C11 C15 122.47(16) . . ?
C10 C11 C6 118.99(18) . . ?
C10 C11 C15 118.42(17) . . ?
C6 C7 C12 122.76(17) . . ?
C8 C7 C6 118.88(18) . . ?
C8 C7 C12 118.32(17) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.69(18) . . ?
Ca1 C30 H30 118.3 . . ?
C31 C30 Ca1 77.05(11) . . ?
C31 C30 H30 120.0 . . ?
C35 C30 Ca1 75.47(11) . . ?
C35 C30 H30 120.0 . . ?
C35 C30 C31 119.97(18) . . ?
Ca1 C31 H31 119.0 . . ?
C32 C31 Ca1 76.38(10) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 Ca1 75.61(11) . . ?
C30 C31 C32 120.02(18) . . ?
C30 C31 H31 120.0 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.22(19) . . ?
C21 C22 H22 119.4 . . ?
Ca1 C35 H35 117.9 . . ?
C34 C35 Ca1 76.00(11) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 Ca1 77.03(11) . . ?
C30 C35 C34 120.14(18) . . ?
C30 C35 H35 119.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.63(18) . . ?
C21 C20 H20 119.2 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C60 119.85(17) . . ?
C60 C61 H61 120.1 . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.15(18) . . ?
C61 C62 H62 119.9 . . ?
C11 C15 H15 108.2 . . ?
C11 C15 C16 113.21(16) . . ?
C11 C15 C17 109.98(17) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 108.84(16) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.09(18) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C60 119.88(19) . . ?
C60 C65 H65 120.1 . . ?
C61 C60 H60 120.0 . . ?
C65 C60 C61 120.06(18) . . ?
C65 C60 H60 120.0 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.39(19) . . ?
C9 C8 H8 119.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.31(19) . . ?
C9 C10 H10 119.3 . . ?
C19 C24 H24 107.4 . . ?
C19 C24 C25 111.76(19) . . ?
C19 C24 C26 112.96(18) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 109.59(18) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.42(19) . . ?
C10 C9 H9 120.3 . . ?
C7 C12 H12 108.3 . . ?
C7 C12 C13 111.89(18) . . ?
C7 C12 C14 110.54(19) . . ?
C13 C12 H12 108.3 . . ?
C13 C12 C14 109.54(17) . . ?
C14 C12 H12 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C54 B1 C41 103.07(13) . . ?
C42 B1 C54 112.57(14) . . ?
C42 B1 C41 113.61(13) . . ?
C42 B1 C48 101.68(13) . . ?
C48 B1 C54 112.89(13) . . ?
C48 B1 C41 113.45(13) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_olex2_date_sample_data_collection 2018-04-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_hasj170524a
_database_code_depnum_ccdc_archive 'CCDC 1822423'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H71 Mg N2 O2 P2, B C24 F20'
_chemical_formula_sum            'C65 H71 B F20 Mg N2 O2 P2'
_chemical_formula_weight         1389.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   12.9094(5)
_cell_length_b                   15.1447(6)
_cell_length_c                   16.9144(7)
_cell_angle_alpha                94.761(3)
_cell_angle_beta                 92.981(3)
_cell_angle_gamma                96.921(3)
_cell_volume                     3265.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10869
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4030
_cell_measurement_theta_min      3.7390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -2 -1 0.1020
-5 -5 -5 0.1227
5 -5 -7 0.1396
7 4 3 0.1220
-6 5 6 0.1230
0 -1 -11 0.1249
0 1 11 0.1249
-5 -7 0 0.1033
5 7 0 0.1033
5 7 -4 0.1204
-5 -7 4 0.1204
3 6 6 0.1233
-1 -10 0 0.1120
-4 4 -9 0.1240
-1 10 -4 0.1078
4 -3 9 0.0891
3 -8 7 0.1022
-6 8 -2 0.0583
2 -9 -3 0.1282
6 -8 1 0.1398
6 1 6 0.1167
-4 9 1 0.0749
4 -7 -6 0.1316
6 -6 -4 0.1410
3 -3 -10 0.1273
5 -1 -9 0.1364
6 6 0 0.1124
2 -5 9 0.0963

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.198
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0000 -2.0001 -0.9994 0.1725 0.7488 -0.6730
-5.0001 -5.0001 -4.9997 0.0727 0.2553 -0.9598
5.0000 -5.0000 -7.0006 -0.1487 -0.8376 -0.4979
7.0000 4.0001 2.9995 -0.1034 -0.5501 0.8826
-6.0000 5.0000 6.0007 0.2344 0.8929 0.3802
-0.0000 -1.0001 -10.9997 0.5114 -0.4989 -0.7304
0.0000 1.0001 10.9997 -0.5114 0.4989 0.7304
-5.0001 -7.0001 -0.0001 -0.3344 0.4716 -0.8099
5.0001 7.0001 0.0001 0.3344 -0.4716 0.8099
5.0000 7.0001 -3.9998 0.5463 -0.6515 0.5713
-5.0000 -7.0001 3.9998 -0.5463 0.6515 -0.5713
3.0001 6.0001 6.0000 0.0110 -0.0055 0.9774
-1.0001 -10.0001 -0.0007 -0.6788 0.0576 -0.8000
-4.0000 3.9999 -8.9990 0.8922 0.0135 -0.4726
-1.0000 10.0000 -3.9990 0.9562 -0.0369 0.4452
4.0000 -2.9999 8.9990 -0.8211 -0.0093 0.5468
3.0000 -8.0000 6.9988 -1.0382 -0.0202 -0.0016
-6.0000 8.0000 -1.9987 0.8716 0.5460 0.1255
1.9999 -9.0000 -3.0008 -0.5470 -0.3739 -0.7305
6.0000 -8.0000 0.9988 -0.8186 -0.5909 -0.1852
6.0000 1.0001 5.9993 -0.4430 -0.3277 0.7808
-3.9999 9.0000 1.0010 0.7184 0.4845 0.4949
3.9999 -7.0000 -6.0007 -0.3113 -0.7008 -0.6448
6.0000 -6.0000 -4.0009 -0.4115 -0.8072 -0.3351
3.0000 -3.0000 -10.0001 0.2179 -0.7634 -0.6447
5.0000 -1.0000 -9.0002 0.2418 -0.9104 -0.3205
6.0000 6.0001 -0.0001 0.2305 -0.5762 0.7939
2.0000 -5.0000 8.9991 -0.8979 0.1828 0.2821

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20397
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.681
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  32.00   1.00    1.00    --  -41.15  57.00 150.00   95
  2  ω    -74.00  28.00   1.00    1.00    --  -41.15  77.00 -90.00  102
  3  ω   -115.00 -17.00   1.00    1.00    --  -41.15 -77.00  30.00   98
  4  ω     32.00 128.00   1.00    1.00    --  106.54 -30.00-120.00   96
  5  ω     72.00 139.00   1.00    1.00    --  106.54 -77.00  30.00   67
  6  ω     86.00 178.00   1.00    1.00    --  106.54  30.00  60.00   92
  7  ω    102.00 175.00   1.00    1.00    --  106.54 125.00   0.00   73
  8  ω     40.00 136.00   1.00    1.00    --  106.54 -61.00 -30.00   96
  9  ω     30.00 133.00   1.00    1.00    --  106.54 -30.00  60.00  103
 10  ω     34.00 122.00   1.00    1.00    --  106.54-125.00-120.00   88
 11  ω     26.00 109.00   1.00    1.00    --  106.54 -94.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327408000
_diffrn_orient_matrix_UB_12      0.0711614000
_diffrn_orient_matrix_UB_13      -0.0529637000
_diffrn_orient_matrix_UB_21      -0.1002890000
_diffrn_orient_matrix_UB_22      0.0042642000
_diffrn_orient_matrix_UB_23      0.0449697000
_diffrn_orient_matrix_UB_31      0.0581221000
_diffrn_orient_matrix_UB_32      0.0741870000
_diffrn_orient_matrix_UB_33      0.0596542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10908
_reflns_number_total             12574
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+1.5141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-C38A \\sim P2-C38
 with sigma of 0.02
 C39A-C38A \\sim C39-C38
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C38A, P2, C38, C39A, C39, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C34(H34A,H34B), C32(H32A,H32B), C36(H36A,H36B), C40(H40A,
 H40B), C38(H38A,H38B), C40A(H40C,H40D), C38A(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10), C9(H9), C20(H20), C22(H22), C21(H21)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C),
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C17(H17A,H17B,H17C), C26(H26A,H26B,
 H26C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C41A(H41D,H41E,H41F), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62221(3) 0.63373(3) 0.23526(3) 0.02387(11) Uani 1 1 d . . . . .
P2 P 0.93477(5) 0.94188(4) 0.26730(4) 0.04116(15) Uani 1 1 d D U . . .
Mg1 Mg 0.88304(4) 0.71693(4) 0.26195(3) 0.02071(13) Uani 1 1 d . . . . .
F5 F 0.44018(8) 0.26119(7) 0.09266(6) 0.0284(2) Uani 1 1 d . . . . .
F16 F 0.50667(9) 0.28708(7) 0.37533(6) 0.0285(2) Uani 1 1 d . . . . .
F6 F 0.43660(9) 0.37517(7) 0.24298(7) 0.0304(2) Uani 1 1 d . . . . .
F20 F 0.36726(9) -0.01291(7) 0.29288(7) 0.0293(2) Uani 1 1 d . . . . .
F17 F 0.50481(9) 0.24934(7) 0.52636(6) 0.0303(2) Uani 1 1 d . . . . .
F11 F 0.26100(9) 0.12466(8) 0.09562(7) 0.0314(2) Uani 1 1 d . . . . .
F15 F 0.56487(9) 0.03271(7) 0.21766(7) 0.0330(3) Uani 1 1 d . . . . .
F1 F 0.66042(9) 0.19935(8) 0.30949(7) 0.0318(3) Uani 1 1 d . . . . .
F10 F 0.21657(9) 0.10232(7) 0.24786(7) 0.0307(2) Uani 1 1 d . . . . .
F18 F 0.42943(9) 0.08225(8) 0.56253(7) 0.0323(3) Uani 1 1 d . . . . .
F4 F 0.60537(10) 0.34627(8) 0.03085(7) 0.0347(3) Uani 1 1 d . . . . .
F19 F 0.35946(9) -0.04586(7) 0.44315(7) 0.0329(3) Uani 1 1 d . . . . .
F9 F 0.05096(9) 0.19153(9) 0.25161(7) 0.0391(3) Uani 1 1 d . . . . .
F7 F 0.27299(11) 0.46236(8) 0.25349(8) 0.0421(3) Uani 1 1 d . . . . .
F12 F 0.25477(11) -0.00923(9) -0.01548(7) 0.0432(3) Uani 1 1 d . . . . .
F2 F 0.82198(9) 0.28645(9) 0.24726(8) 0.0443(3) Uani 1 1 d . . . . .
F3 F 0.79739(10) 0.36294(9) 0.10862(8) 0.0426(3) Uani 1 1 d . . . . .
O1 O 0.73487(10) 0.67322(9) 0.25006(8) 0.0264(3) Uani 1 1 d . . . . .
F14 F 0.55690(11) -0.10137(8) 0.10399(8) 0.0430(3) Uani 1 1 d . . . . .
F13 F 0.40034(12) -0.12522(8) -0.01386(8) 0.0464(3) Uani 1 1 d . . . . .
F8 F 0.07648(11) 0.37329(10) 0.25693(8) 0.0489(4) Uani 1 1 d . . . . .
O2 O 0.89704(12) 0.84449(9) 0.26972(9) 0.0354(3) Uani 1 1 d . . . . .
N2 N 0.96006(11) 0.66014(10) 0.17209(9) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.95336(11) 0.65264(9) 0.34733(8) 0.0190(3) Uani 1 1 d . . . . .
C61 C 0.47366(14) 0.20176(12) 0.38909(11) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.93550(13) 0.52912(11) 0.24472(10) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.9124 0.4683 0.2365 0.026 Uiso 1 1 calc R . . . .
C47 C 0.53361(14) 0.26619(12) 0.13388(11) 0.0236(4) Uani 1 1 d . . . . .
C65 C 0.40427(14) 0.05549(12) 0.34752(11) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.95570(13) 0.57242(12) 0.17525(10) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.98998(14) 0.68380(11) 0.42775(10) 0.0208(3) Uani 1 1 d . . . . .
C60 C 0.44118(14) 0.13914(12) 0.32483(11) 0.0232(4) Uani 1 1 d . . . . .
C48 C 0.33561(14) 0.23247(12) 0.23960(10) 0.0228(4) Uani 1 1 d . . . . .
C64 C 0.39897(15) 0.03577(12) 0.42565(12) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.91904(15) 0.71234(12) 0.48233(11) 0.0239(4) Uani 1 1 d . . . . .
C62 C 0.47253(14) 0.18485(13) 0.46755(11) 0.0257(4) Uani 1 1 d . . . . .
C42 C 0.53973(14) 0.22730(11) 0.20556(11) 0.0230(4) Uani 1 1 d . . . . .
C18 C 0.99388(15) 0.69880(13) 0.10156(11) 0.0258(4) Uani 1 1 d . . . . .
C46 C 0.61756(16) 0.31064(12) 0.10062(11) 0.0265(4) Uani 1 1 d . . . . .
C55 C 0.33668(15) 0.07039(12) 0.10252(11) 0.0270(4) Uani 1 1 d . . . . .
C49 C 0.34297(15) 0.32480(12) 0.24442(11) 0.0256(4) Uani 1 1 d . . . . .
C7 C 1.09735(14) 0.69088(12) 0.45123(11) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.80272(15) 0.70541(13) 0.46055(11) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.7882 0.6674 0.4104 0.031 Uiso 1 1 calc R . . . .
C2 C 0.94543(13) 0.56517(11) 0.32471(10) 0.0209(3) Uani 1 1 d . . . . .
C53 C 0.23401(15) 0.19203(13) 0.24608(11) 0.0257(4) Uani 1 1 d . . . . .
C8 C 1.13121(15) 0.72712(13) 0.52794(12) 0.0289(4) Uani 1 1 d . . . . .
H8 H 1.2019 0.7317 0.5436 0.035 Uiso 1 1 calc R . . . .
C43 C 0.64034(15) 0.23570(12) 0.24080(11) 0.0261(4) Uani 1 1 d . . . . .
C5 C 0.97202(15) 0.51303(13) 0.10162(11) 0.0285(4) Uani 1 1 d . . . . .
H5A H 0.9099 0.5053 0.0668 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.9869 0.4559 0.1166 0.043 Uiso 1 1 calc GR . . . .
H5C H 1.0297 0.5402 0.0748 0.043 Uiso 1 1 calc GR . . . .
C54 C 0.41249(15) 0.08551(12) 0.16460(11) 0.0242(4) Uani 1 1 d . . . . .
C59 C 0.48526(16) 0.02458(12) 0.16121(12) 0.0281(4) Uani 1 1 d . . . . .
C50 C 0.25862(17) 0.37267(13) 0.25068(11) 0.0304(4) Uani 1 1 d . . . . .
C12 C 1.17873(15) 0.66242(13) 0.39562(12) 0.0284(4) Uani 1 1 d . . . . .
H12 H 1.1427 0.6378 0.3447 0.034 Uiso 1 1 calc R . . . .
C24 C 1.17748(14) 0.73156(13) 0.16871(12) 0.0284(4) Uani 1 1 d . . . . .
H24 H 1.1403 0.7377 0.2175 0.034 Uiso 1 1 calc R . . . .
C52 C 0.14742(15) 0.23663(14) 0.25010(11) 0.0294(4) Uani 1 1 d . . . . .
C19 C 1.09910(15) 0.73535(13) 0.09913(12) 0.0290(4) Uani 1 1 d . . . . .
C63 C 0.43426(15) 0.10027(13) 0.48635(11) 0.0265(4) Uani 1 1 d . . . . .
C30 C 0.53910(15) 0.71723(13) 0.21307(12) 0.0287(4) Uani 1 1 d . . . . .
H30A H 0.5535 0.7366 0.1611 0.034 Uiso 1 1 calc R . . . .
H30B H 0.4667 0.6906 0.2108 0.034 Uiso 1 1 calc R . . . .
C51 C 0.15948(17) 0.32843(15) 0.25262(11) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.94701(16) 0.49885(12) 0.38635(11) 0.0279(4) Uani 1 1 d . . . . .
H1A H 0.9089 0.5179 0.4306 0.042 Uiso 1 1 calc GR . . . .
H1B H 1.0180 0.4951 0.4043 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.9151 0.4412 0.3635 0.042 Uiso 1 1 calc GR . . . .
C56 C 0.33162(17) 0.00099(13) 0.04276(11) 0.0317(4) Uani 1 1 d . . . . .
C44 C 0.72657(15) 0.28048(13) 0.20962(13) 0.0309(4) Uani 1 1 d . . . . .
C45 C 0.71505(16) 0.31887(13) 0.13928(12) 0.0307(4) Uani 1 1 d . . . . .
C10 C 0.95729(16) 0.74909(13) 0.55814(11) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.9109 0.7691 0.5938 0.035 Uiso 1 1 calc R . . . .
C9 C 1.06246(16) 0.75653(13) 0.58143(12) 0.0312(4) Uani 1 1 d . . . . .
H9 H 1.0867 0.7809 0.6323 0.037 Uiso 1 1 calc R . . . .
C34 C 0.60468(16) 0.54973(14) 0.15224(13) 0.0329(4) Uani 1 1 d . . . . .
H34A H 0.6458 0.5714 0.1099 0.040 Uiso 1 1 calc R . . . .
H34B H 0.6323 0.4968 0.1684 0.040 Uiso 1 1 calc R . . . .
C58 C 0.48317(17) -0.04532(13) 0.10280(12) 0.0320(4) Uani 1 1 d . . . . .
C35 C 0.49214(16) 0.52295(13) 0.11909(12) 0.0312(4) Uani 1 1 d . . . . .
H35A H 0.4894 0.4731 0.0797 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.4671 0.5724 0.0952 0.047 Uiso 1 1 calc GR . . . .
H35C H 0.4490 0.5065 0.1614 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.77149(17) 0.79728(15) 0.44672(13) 0.0349(5) Uani 1 1 d . . . . .
H16A H 0.7828 0.8353 0.4955 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.6989 0.7913 0.4290 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.8131 0.8230 0.4070 0.052 Uiso 1 1 calc GR . . . .
C23 C 0.92125(16) 0.70402(15) 0.03747(12) 0.0321(4) Uani 1 1 d . . . . .
C57 C 0.40493(18) -0.05715(13) 0.04350(12) 0.0343(5) Uani 1 1 d . . . . .
C25 C 1.26840(16) 0.80727(14) 0.17450(14) 0.0358(5) Uani 1 1 d . . . . .
H25A H 1.3127 0.7979 0.1315 0.054 Uiso 1 1 calc GR . . . .
H25B H 1.3080 0.8081 0.2242 0.054 Uiso 1 1 calc GR . . . .
H25C H 1.2414 0.8633 0.1714 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.55401(17) 0.79836(14) 0.27383(13) 0.0345(4) Uani 1 1 d . . . . .
H31A H 0.5114 0.8420 0.2571 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.6262 0.8237 0.2781 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.5339 0.7806 0.3246 0.052 Uiso 1 1 calc GR . . . .
C32 C 0.57429(16) 0.58182(14) 0.31996(12) 0.0328(4) Uani 1 1 d . . . . .
H32A H 0.5788 0.6267 0.3648 0.039 Uiso 1 1 calc R . . . .
H32B H 0.5011 0.5589 0.3087 0.039 Uiso 1 1 calc R . . . .
C17 C 0.73590(16) 0.66288(14) 0.52271(12) 0.0333(4) Uani 1 1 d . . . . .
H17A H 0.7579 0.6062 0.5324 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.6638 0.6544 0.5035 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.7441 0.7014 0.5712 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.80693(15) 0.66852(16) 0.03982(12) 0.0335(4) Uani 1 1 d . . . . .
H27 H 0.8005 0.6299 0.0835 0.040 Uiso 1 1 calc R . . . .
C26 C 1.22083(16) 0.64174(14) 0.16591(14) 0.0354(5) Uani 1 1 d . . . . .
H26A H 1.1648 0.5948 0.1699 0.053 Uiso 1 1 calc GR . . . .
H26B H 1.2718 0.6424 0.2094 0.053 Uiso 1 1 calc GR . . . .
H26C H 1.2530 0.6316 0.1166 0.053 Uiso 1 1 calc GR . . . .
C20 C 1.13011(17) 0.77456(16) 0.03100(13) 0.0392(5) Uani 1 1 d . . . . .
H20 H 1.1997 0.7980 0.0281 0.047 Uiso 1 1 calc R . . . .
C22 C 0.95636(18) 0.74497(18) -0.02899(13) 0.0416(5) Uani 1 1 d . . . . .
H22 H 0.9093 0.7491 -0.0717 0.050 Uiso 1 1 calc R . . . .
C13 C 1.25711(17) 0.74249(16) 0.38066(14) 0.0394(5) Uani 1 1 d . . . . .
H13A H 1.2208 0.7864 0.3570 0.059 Uiso 1 1 calc GR . . . .
H13B H 1.3076 0.7232 0.3455 0.059 Uiso 1 1 calc GR . . . .
H13C H 1.2921 0.7682 0.4302 0.059 Uiso 1 1 calc GR . . . .
C14 C 1.23807(19) 0.59042(16) 0.42887(14) 0.0418(5) Uani 1 1 d . . . . .
H14A H 1.2755 0.6140 0.4781 0.063 Uiso 1 1 calc GR . . . .
H14B H 1.2866 0.5724 0.3914 0.063 Uiso 1 1 calc GR . . . .
H14C H 1.1893 0.5398 0.4379 0.063 Uiso 1 1 calc GR . . . .
C21 C 1.05966(19) 0.77933(19) -0.03218(14) 0.0468(6) Uani 1 1 d . . . . .
H21 H 1.0820 0.8058 -0.0770 0.056 Uiso 1 1 calc R . . . .
C33 C 0.63400(19) 0.50539(15) 0.34304(15) 0.0441(6) Uani 1 1 d . . . . .
H33A H 0.6200 0.4562 0.3028 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.6118 0.4864 0.3929 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.7076 0.5256 0.3479 0.066 Uiso 1 1 calc GR . . . .
B24 B 0.43290(16) 0.17086(13) 0.23414(12) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.74167(19) 0.74492(18) 0.05761(14) 0.0453(6) Uani 1 1 d . . . . .
H28A H 0.7623 0.7736 0.1097 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.6690 0.7215 0.0553 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.7528 0.7875 0.0189 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.76359(19) 0.6122(2) -0.03695(14) 0.0539(7) Uani 1 1 d . . . . .
H29A H 0.7595 0.6502 -0.0794 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.6951 0.5829 -0.0294 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.8091 0.5682 -0.0501 0.081 Uiso 1 1 calc GR . . . .
C36 C 1.0144(2) 0.96276(18) 0.18562(18) 0.0536(6) Uani 1 1 d . U . . .
H36A H 1.0483 1.0238 0.1940 0.064 Uiso 1 1 calc R . . . .
H36B H 1.0690 0.9240 0.1867 0.064 Uiso 1 1 calc R . . . .
C40 C 0.8302(3) 1.0110(2) 0.2660(3) 0.0489(9) Uani 0.787(5) 1 d . . P A 1
H40A H 0.8596 1.0714 0.2581 0.059 Uiso 0.787(5) 1 calc R . P A 1
H40B H 0.7819 0.9895 0.2208 0.059 Uiso 0.787(5) 1 calc R . P A 1
C41 C 0.7690(3) 1.0141(2) 0.3402(2) 0.0508(9) Uani 0.787(5) 1 d . . P A 1
H41A H 0.7133 1.0499 0.3332 0.076 Uiso 0.787(5) 1 calc GR . P A 1
H41B H 0.8147 1.0398 0.3850 0.076 Uiso 0.787(5) 1 calc GR . P A 1
H41C H 0.7404 0.9546 0.3495 0.076 Uiso 0.787(5) 1 calc GR . P A 1
C37 C 0.9617(4) 0.9501(3) 0.1070(2) 0.0971(14) Uani 1 1 d . . . . .
H37A H 1.0126 0.9551 0.0677 0.146 Uiso 1 1 calc GR . . . .
H37B H 0.9156 0.9948 0.1017 0.146 Uiso 1 1 calc GR . . . .
H37C H 0.9219 0.8919 0.0995 0.146 Uiso 1 1 calc GR . . . .
C38 C 1.0074(4) 0.9857(3) 0.3586(2) 0.0661(13) Uani 0.774(9) 1 d D U P A 1
H38A H 1.0315 1.0484 0.3556 0.079 Uiso 0.774(9) 1 calc R . P A 1
H38B H 0.9614 0.9813 0.4021 0.079 Uiso 0.774(9) 1 calc R . P A 1
C39 C 1.1009(4) 0.9371(3) 0.3765(3) 0.0733(15) Uani 0.774(9) 1 d D U P A 1
H39A H 1.1466 0.9407 0.3336 0.110 Uiso 0.774(9) 1 calc GR . P A 1
H39B H 1.0773 0.8755 0.3825 0.110 Uiso 0.774(9) 1 calc GR . P A 1
H39C H 1.1380 0.9642 0.4249 0.110 Uiso 0.774(9) 1 calc GR . P A 1
C41A C 0.8161(8) 1.0756(6) 0.2065(7) 0.034(3) Uani 0.213(5) 1 d . . P A 2
H41D H 0.8630 1.0879 0.1654 0.052 Uiso 0.213(5) 1 calc GR . P A 2
H41E H 0.8432 1.1095 0.2552 0.052 Uiso 0.213(5) 1 calc GR . P A 2
H41F H 0.7488 1.0920 0.1914 0.052 Uiso 0.213(5) 1 calc GR . P A 2
C40A C 0.8056(7) 0.9763(7) 0.2182(7) 0.031(2) Uani 0.213(5) 1 d . . P A 2
H40C H 0.7890 0.9421 0.1671 0.037 Uiso 0.213(5) 1 calc R . P A 2
H40D H 0.7483 0.9620 0.2517 0.037 Uiso 0.213(5) 1 calc R . P A 2
C38A C 1.0599(14) 0.9687(14) 0.3275(10) 0.088(6) Uani 0.226(9) 1 d D U P A 2
H38C H 1.1117 0.9355 0.3035 0.105 Uiso 0.226(9) 1 calc R . P A 2
H38D H 1.0841 1.0318 0.3268 0.105 Uiso 0.226(9) 1 calc R . P A 2
C39A C 1.0514(15) 0.9469(12) 0.4132(10) 0.079(5) Uani 0.226(9) 1 d D U P A 2
H39D H 1.0136 0.8885 0.4143 0.119 Uiso 0.226(9) 1 calc GR . P A 2
H39E H 1.0150 0.9902 0.4413 0.119 Uiso 0.226(9) 1 calc GR . P A 2
H39F H 1.1201 0.9483 0.4381 0.119 Uiso 0.226(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.5043(13) . ?
P1 C30 1.804(2) . ?
P1 C34 1.801(2) . ?
P1 C32 1.793(2) . ?
P2 O2 1.5011(14) . ?
P2 C36 1.791(3) . ?
P2 C40 1.805(3) . ?
P2 C38 1.799(4) . ?
P2 C40A 1.971(10) . ?
P2 C38A 1.848(14) . ?
Mg1 O1 1.9418(14) . ?
Mg1 O2 1.9112(15) . ?
Mg1 N2 2.0457(16) . ?
Mg1 N1 2.0415(15) . ?
F5 C47 1.352(2) . ?
F16 C61 1.354(2) . ?
F6 C49 1.352(2) . ?
F20 C65 1.353(2) . ?
F17 C62 1.347(2) . ?
F11 C55 1.357(2) . ?
F15 C59 1.353(2) . ?
F1 C43 1.353(2) . ?
F10 C53 1.353(2) . ?
F18 C63 1.342(2) . ?
F4 C46 1.347(2) . ?
F19 C64 1.342(2) . ?
F9 C52 1.349(2) . ?
F7 C50 1.345(2) . ?
F12 C56 1.347(2) . ?
F2 C44 1.346(2) . ?
F3 C45 1.337(2) . ?
F14 C58 1.350(2) . ?
F13 C57 1.349(2) . ?
F8 C51 1.338(2) . ?
N2 C4 1.329(2) . ?
N2 C18 1.437(2) . ?
N1 C6 1.439(2) . ?
N1 C2 1.338(2) . ?
C61 C60 1.394(3) . ?
C61 C62 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(3) . ?
C3 C2 1.410(2) . ?
C47 C42 1.394(3) . ?
C47 C46 1.376(3) . ?
C65 C60 1.391(3) . ?
C65 C64 1.382(3) . ?
C4 C5 1.514(2) . ?
C6 C11 1.412(3) . ?
C6 C7 1.411(2) . ?
C60 B24 1.647(3) . ?
C48 C49 1.385(3) . ?
C48 C53 1.393(3) . ?
C48 B24 1.654(3) . ?
C64 C63 1.376(3) . ?
C11 C15 1.516(2) . ?
C11 C10 1.395(3) . ?
C62 C63 1.385(3) . ?
C42 C43 1.388(3) . ?
C42 B24 1.649(3) . ?
C18 C19 1.408(3) . ?
C18 C23 1.410(3) . ?
C46 C45 1.375(3) . ?
C55 C54 1.383(3) . ?
C55 C56 1.390(3) . ?
C49 C50 1.383(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.523(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.527(3) . ?
C15 C17 1.529(3) . ?
C2 C1 1.507(2) . ?
C53 C52 1.376(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C43 C44 1.384(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C54 C59 1.394(3) . ?
C54 B24 1.661(3) . ?
C59 C58 1.384(3) . ?
C50 C51 1.375(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.530(3) . ?
C12 C14 1.533(3) . ?
C24 H24 0.9800 . ?
C24 C19 1.521(3) . ?
C24 C25 1.532(3) . ?
C24 C26 1.530(3) . ?
C52 C51 1.377(3) . ?
C19 C20 1.395(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C56 C57 1.368(3) . ?
C44 C45 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C9 H9 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.525(3) . ?
C58 C57 1.371(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 C27 1.512(3) . ?
C23 C22 1.398(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.531(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.531(3) . ?
C27 C29 1.534(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.449(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.517(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.518(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C41A C40A 1.524(13) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.520(16) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C30 111.79(8) . . ?
O1 P1 C34 111.60(9) . . ?
O1 P1 C32 111.39(9) . . ?
C34 P1 C30 106.89(9) . . ?
C32 P1 C30 107.68(10) . . ?
C32 P1 C34 107.24(10) . . ?
O2 P2 C36 112.52(11) . . ?
O2 P2 C40 113.24(13) . . ?
O2 P2 C38 110.43(15) . . ?
O2 P2 C40A 97.3(3) . . ?
O2 P2 C38A 108.7(6) . . ?
C36 P2 C40 109.53(15) . . ?
C36 P2 C38 109.18(18) . . ?
C36 P2 C40A 96.4(3) . . ?
C36 P2 C38A 83.9(6) . . ?
C38 P2 C40 101.3(2) . . ?
C38A P2 C40A 151.7(8) . . ?
O1 Mg1 N2 110.39(6) . . ?
O1 Mg1 N1 109.42(6) . . ?
O2 Mg1 O1 107.84(7) . . ?
O2 Mg1 N2 114.70(7) . . ?
O2 Mg1 N1 120.12(7) . . ?
N1 Mg1 N2 93.66(6) . . ?
P1 O1 Mg1 175.11(9) . . ?
P2 O2 Mg1 165.21(11) . . ?
C4 N2 Mg1 111.31(12) . . ?
C4 N2 C18 119.19(15) . . ?
C18 N2 Mg1 127.85(12) . . ?
C6 N1 Mg1 130.09(11) . . ?
C2 N1 Mg1 109.93(11) . . ?
C2 N1 C6 118.94(14) . . ?
F16 C61 C60 119.18(16) . . ?
F16 C61 C62 115.74(16) . . ?
C62 C61 C60 125.05(17) . . ?
C4 C3 H3 115.4 . . ?
C2 C3 H3 115.4 . . ?
C2 C3 C4 129.11(16) . . ?
F5 C47 C42 119.51(16) . . ?
F5 C47 C46 116.10(16) . . ?
C46 C47 C42 124.39(17) . . ?
F20 C65 C60 121.22(17) . . ?
F20 C65 C64 114.81(16) . . ?
C64 C65 C60 123.94(17) . . ?
N2 C4 C3 123.60(16) . . ?
N2 C4 C5 120.03(16) . . ?
C3 C4 C5 116.36(16) . . ?
C11 C6 N1 119.86(15) . . ?
C7 C6 N1 120.35(16) . . ?
C7 C6 C11 119.69(16) . . ?
C61 C60 B24 120.12(16) . . ?
C65 C60 C61 113.18(17) . . ?
C65 C60 B24 126.04(16) . . ?
C49 C48 C53 112.80(17) . . ?
C49 C48 B24 127.07(16) . . ?
C53 C48 B24 119.96(16) . . ?
F19 C64 C65 120.66(17) . . ?
F19 C64 C63 119.40(17) . . ?
C63 C64 C65 119.94(17) . . ?
C6 C11 C15 121.90(16) . . ?
C10 C11 C6 119.03(17) . . ?
C10 C11 C15 119.06(17) . . ?
F17 C62 C61 121.43(17) . . ?
F17 C62 C63 119.53(17) . . ?
C61 C62 C63 119.01(17) . . ?
C47 C42 B24 118.18(16) . . ?
C43 C42 C47 113.56(17) . . ?
C43 C42 B24 128.02(16) . . ?
C19 C18 N2 119.08(16) . . ?
C19 C18 C23 120.64(17) . . ?
C23 C18 N2 120.20(17) . . ?
F4 C46 C47 120.88(17) . . ?
F4 C46 C45 119.65(17) . . ?
C45 C46 C47 119.47(18) . . ?
F11 C55 C54 121.15(16) . . ?
F11 C55 C56 114.85(17) . . ?
C54 C55 C56 124.00(19) . . ?
F6 C49 C48 120.84(17) . . ?
F6 C49 C50 114.81(17) . . ?
C50 C49 C48 124.35(18) . . ?
C6 C7 C12 122.79(16) . . ?
C8 C7 C6 118.92(17) . . ?
C8 C7 C12 118.27(16) . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 110.39(16) . . ?
C11 C15 C17 112.92(16) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 110.12(16) . . ?
C17 C15 H15 107.7 . . ?
N1 C2 C3 123.84(16) . . ?
N1 C2 C1 120.02(16) . . ?
C3 C2 C1 116.14(15) . . ?
F10 C53 C48 119.09(16) . . ?
F10 C53 C52 116.14(17) . . ?
C52 C53 C48 124.76(18) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.78(18) . . ?
C9 C8 H8 119.1 . . ?
F1 C43 C42 121.11(17) . . ?
F1 C43 C44 115.11(17) . . ?
C44 C43 C42 123.78(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C55 C54 C59 113.36(17) . . ?
C55 C54 B24 128.20(17) . . ?
C59 C54 B24 118.10(16) . . ?
F15 C59 C54 119.46(17) . . ?
F15 C59 C58 116.04(18) . . ?
C58 C59 C54 124.50(19) . . ?
F7 C50 C49 120.24(19) . . ?
F7 C50 C51 119.83(18) . . ?
C51 C50 C49 119.92(18) . . ?
C7 C12 H12 108.4 . . ?
C7 C12 C13 110.78(17) . . ?
C7 C12 C14 111.75(17) . . ?
C13 C12 H12 108.4 . . ?
C13 C12 C14 109.11(18) . . ?
C14 C12 H12 108.4 . . ?
C19 C24 H24 107.5 . . ?
C19 C24 C25 113.17(16) . . ?
C19 C24 C26 111.67(17) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 109.36(17) . . ?
F9 C52 C53 120.80(19) . . ?
F9 C52 C51 119.66(18) . . ?
C53 C52 C51 119.54(18) . . ?
C18 C19 C24 120.95(17) . . ?
C20 C19 C18 118.38(18) . . ?
C20 C19 C24 120.67(18) . . ?
F18 C63 C64 120.67(17) . . ?
F18 C63 C62 120.47(17) . . ?
C64 C63 C62 118.84(17) . . ?
P1 C30 H30A 108.9 . . ?
P1 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 P1 113.23(14) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
F8 C51 C50 120.9(2) . . ?
F8 C51 C52 120.6(2) . . ?
C50 C51 C52 118.44(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F12 C56 C55 120.2(2) . . ?
F12 C56 C57 120.13(18) . . ?
C57 C56 C55 119.66(19) . . ?
F2 C44 C43 120.61(18) . . ?
F2 C44 C45 119.55(18) . . ?
C45 C44 C43 119.84(18) . . ?
F3 C45 C46 120.45(18) . . ?
F3 C45 C44 120.62(18) . . ?
C46 C45 C44 118.93(18) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.56(18) . . ?
C9 C10 H10 119.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.00(17) . . ?
C10 C9 H9 120.5 . . ?
P1 C34 H34A 108.4 . . ?
P1 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 P1 115.44(15) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
F14 C58 C59 120.7(2) . . ?
F14 C58 C57 120.23(18) . . ?
C57 C58 C59 119.1(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C23 C27 121.75(17) . . ?
C22 C23 C18 118.56(19) . . ?
C22 C23 C27 119.68(18) . . ?
F13 C57 C56 120.2(2) . . ?
F13 C57 C58 120.4(2) . . ?
C56 C57 C58 119.38(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 108.9 . . ?
P1 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 P1 113.55(16) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 110.72(19) . . ?
C23 C27 C29 112.59(18) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 110.37(19) . . ?
C29 C27 H27 107.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C60 B24 C48 101.45(14) . . ?
C60 B24 C42 115.54(15) . . ?
C60 B24 C54 112.91(14) . . ?
C48 B24 C54 114.16(15) . . ?
C42 B24 C48 111.78(14) . . ?
C42 B24 C54 101.55(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C36 H36A 108.1 . . ?
P2 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 P2 116.6(3) . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
P2 C40 H40A 108.4 . . ?
P2 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 P2 115.4(2) . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P2 C38 H38A 109.0 . . ?
P2 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 P2 112.9(3) . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
P2 C40A H40C 109.3 . . ?
P2 C40A H40D 109.3 . . ?
C41A C40A P2 111.8(7) . . ?
C41A C40A H40C 109.3 . . ?
C41A C40A H40D 109.3 . . ?
H40C C40A H40D 107.9 . . ?
P2 C38A H38C 109.0 . . ?
P2 C38A H38D 109.0 . . ?
H38C C38A H38D 107.8 . . ?
C39A C38A P2 113.0(13) . . ?
C39A C38A H38C 109.0 . . ?
C39A C38A H38D 109.0 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 N2 C4 C3 -21.2(2) . . . . ?
Mg1 N2 C4 C5 158.33(13) . . . . ?
Mg1 N2 C18 C19 99.5(2) . . . . ?
Mg1 N2 C18 C23 -77.2(2) . . . . ?
Mg1 N1 C6 C11 60.2(2) . . . . ?
Mg1 N1 C6 C7 -116.14(16) . . . . ?
Mg1 N1 C2 C3 26.5(2) . . . . ?
Mg1 N1 C2 C1 -153.57(14) . . . . ?
F5 C47 C42 C43 178.73(16) . . . . ?
F5 C47 C42 B24 3.9(2) . . . . ?
F5 C47 C46 F4 -0.2(3) . . . . ?
F5 C47 C46 C45 179.67(16) . . . . ?
F16 C61 C60 C65 -176.85(16) . . . . ?
F16 C61 C60 B24 -5.6(3) . . . . ?
F16 C61 C62 F17 -1.5(3) . . . . ?
F16 C61 C62 C63 176.46(16) . . . . ?
F6 C49 C50 F7 1.1(3) . . . . ?
F6 C49 C50 C51 179.94(17) . . . . ?
F20 C65 C60 C61 178.49(16) . . . . ?
F20 C65 C60 B24 7.8(3) . . . . ?
F20 C65 C64 F19 -0.1(3) . . . . ?
F20 C65 C64 C63 -179.92(16) . . . . ?
F17 C62 C63 F18 -0.2(3) . . . . ?
F17 C62 C63 C64 178.27(16) . . . . ?
F11 C55 C54 C59 -178.53(16) . . . . ?
F11 C55 C54 B24 -5.5(3) . . . . ?
F11 C55 C56 F12 -0.9(3) . . . . ?
F11 C55 C56 C57 179.28(17) . . . . ?
F15 C59 C58 F14 0.4(3) . . . . ?
F15 C59 C58 C57 -179.65(17) . . . . ?
F1 C43 C44 F2 -0.5(3) . . . . ?
F1 C43 C44 C45 179.08(18) . . . . ?
F10 C53 C52 F9 -3.2(3) . . . . ?
F10 C53 C52 C51 176.77(16) . . . . ?
F4 C46 C45 F3 0.9(3) . . . . ?
F4 C46 C45 C44 -178.63(18) . . . . ?
F19 C64 C63 F18 0.0(3) . . . . ?
F19 C64 C63 C62 -178.47(16) . . . . ?
F9 C52 C51 F8 0.3(3) . . . . ?
F9 C52 C51 C50 -179.75(17) . . . . ?
F7 C50 C51 F8 0.3(3) . . . . ?
F7 C50 C51 C52 -179.64(17) . . . . ?
F12 C56 C57 F13 -0.3(3) . . . . ?
F12 C56 C57 C58 179.41(17) . . . . ?
F2 C44 C45 F3 -0.9(3) . . . . ?
F2 C44 C45 C46 178.64(18) . . . . ?
O1 P1 C30 C31 -51.30(17) . . . . ?
O1 P1 C34 C35 -164.93(14) . . . . ?
O1 P1 C32 C33 -60.28(17) . . . . ?
F14 C58 C57 F13 0.5(3) . . . . ?
F14 C58 C57 C56 -179.22(17) . . . . ?
O2 P2 C36 C37 70.3(3) . . . . ?
O2 P2 C40 C41 64.9(3) . . . . ?
O2 P2 C38 C39 58.2(4) . . . . ?
O2 P2 C38A C39A -57.8(18) . . . . ?
N2 C18 C19 C24 2.1(3) . . . . ?
N2 C18 C19 C20 -178.47(19) . . . . ?
N2 C18 C23 C27 -0.9(3) . . . . ?
N2 C18 C23 C22 177.7(2) . . . . ?
N1 C6 C11 C15 4.2(3) . . . . ?
N1 C6 C11 C10 -174.85(16) . . . . ?
N1 C6 C7 C8 175.57(16) . . . . ?
N1 C6 C7 C12 -3.0(3) . . . . ?
C61 C60 B24 C48 -67.1(2) . . . . ?
C61 C60 B24 C42 54.0(2) . . . . ?
C61 C60 B24 C54 170.33(16) . . . . ?
C61 C62 C63 F18 -178.17(16) . . . . ?
C61 C62 C63 C64 0.3(3) . . . . ?
C47 C42 C43 F1 -178.03(16) . . . . ?
C47 C42 C43 C44 1.8(3) . . . . ?
C47 C42 B24 C60 -171.56(16) . . . . ?
C47 C42 B24 C48 -56.2(2) . . . . ?
C47 C42 B24 C54 65.89(19) . . . . ?
C47 C46 C45 F3 -178.99(17) . . . . ?
C47 C46 C45 C44 1.5(3) . . . . ?
C65 C60 B24 C48 103.0(2) . . . . ?
C65 C60 B24 C42 -135.91(18) . . . . ?
C65 C60 B24 C54 -19.6(3) . . . . ?
C65 C64 C63 F18 179.84(17) . . . . ?
C65 C64 C63 C62 1.4(3) . . . . ?
C4 N2 C18 C19 -96.5(2) . . . . ?
C4 N2 C18 C23 86.8(2) . . . . ?
C4 C3 C2 N1 16.3(3) . . . . ?
C4 C3 C2 C1 -163.62(18) . . . . ?
C6 N1 C2 C3 -163.98(16) . . . . ?
C6 N1 C2 C1 15.9(2) . . . . ?
C6 C11 C15 C16 -104.9(2) . . . . ?
C6 C11 C15 C17 131.33(18) . . . . ?
C6 C11 C10 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C6 C7 C12 C13 116.66(19) . . . . ?
C6 C7 C12 C14 -121.4(2) . . . . ?
C60 C61 C62 F17 -179.63(17) . . . . ?
C60 C61 C62 C63 -1.7(3) . . . . ?
C60 C65 C64 F19 177.97(17) . . . . ?
C60 C65 C64 C63 -1.9(3) . . . . ?
C48 C49 C50 F7 -178.70(17) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C48 C53 C52 F9 176.07(16) . . . . ?
C48 C53 C52 C51 -3.9(3) . . . . ?
C64 C65 C60 C61 0.6(3) . . . . ?
C64 C65 C60 B24 -170.06(18) . . . . ?
C11 C6 C7 C8 -0.8(3) . . . . ?
C11 C6 C7 C12 -179.39(17) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C62 C61 C60 C65 1.2(3) . . . . ?
C62 C61 C60 B24 172.48(17) . . . . ?
C42 C47 C46 F4 179.78(16) . . . . ?
C42 C47 C46 C45 -0.3(3) . . . . ?
C42 C43 C44 F2 179.63(18) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C18 N2 C4 C3 172.29(16) . . . . ?
C18 N2 C4 C5 -8.2(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C18 C23 C27 C28 102.2(2) . . . . ?
C18 C23 C27 C29 -133.7(2) . . . . ?
C18 C23 C22 C21 0.2(4) . . . . ?
C46 C47 C42 C43 -1.3(3) . . . . ?
C46 C47 C42 B24 -176.11(17) . . . . ?
C55 C54 C59 F15 178.83(16) . . . . ?
C55 C54 C59 C58 -0.7(3) . . . . ?
C55 C54 B24 C60 129.09(19) . . . . ?
C55 C54 B24 C48 13.9(3) . . . . ?
C55 C54 B24 C42 -106.6(2) . . . . ?
C55 C56 C57 F13 179.48(17) . . . . ?
C55 C56 C57 C58 -0.8(3) . . . . ?
C49 C48 C53 F10 -175.49(15) . . . . ?
C49 C48 C53 C52 5.2(3) . . . . ?
C49 C48 B24 C60 104.9(2) . . . . ?
C49 C48 B24 C42 -18.8(3) . . . . ?
C49 C48 B24 C54 -133.35(18) . . . . ?
C49 C50 C51 F8 -178.56(17) . . . . ?
C49 C50 C51 C52 1.5(3) . . . . ?
C7 C6 C11 C15 -179.37(16) . . . . ?
C7 C6 C11 C10 1.5(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C15 C11 C10 C9 179.57(18) . . . . ?
C2 N1 C6 C11 -106.83(19) . . . . ?
C2 N1 C6 C7 76.8(2) . . . . ?
C2 C3 C4 N2 -19.8(3) . . . . ?
C2 C3 C4 C5 160.69(18) . . . . ?
C53 C48 C49 F6 176.91(16) . . . . ?
C53 C48 C49 C50 -3.3(3) . . . . ?
C53 C48 B24 C60 -69.95(19) . . . . ?
C53 C48 B24 C42 166.36(16) . . . . ?
C53 C48 B24 C54 51.8(2) . . . . ?
C53 C52 C51 F8 -179.67(17) . . . . ?
C53 C52 C51 C50 0.3(3) . . . . ?
C8 C7 C12 C13 -61.9(2) . . . . ?
C8 C7 C12 C14 59.9(2) . . . . ?
C43 C42 B24 C60 14.4(3) . . . . ?
C43 C42 B24 C48 129.77(19) . . . . ?
C43 C42 B24 C54 -108.1(2) . . . . ?
C43 C44 C45 F3 179.50(18) . . . . ?
C43 C44 C45 C46 -1.0(3) . . . . ?
C54 C55 C56 F12 179.72(17) . . . . ?
C54 C55 C56 C57 -0.1(3) . . . . ?
C54 C59 C58 F14 179.98(17) . . . . ?
C54 C59 C58 C57 -0.1(3) . . . . ?
C59 C54 B24 C60 -58.2(2) . . . . ?
C59 C54 B24 C48 -173.38(16) . . . . ?
C59 C54 B24 C42 66.2(2) . . . . ?
C59 C58 C57 F13 -179.40(17) . . . . ?
C59 C58 C57 C56 0.9(3) . . . . ?
C12 C7 C8 C9 178.46(18) . . . . ?
C24 C19 C20 C21 -179.3(2) . . . . ?
C19 C18 C23 C27 -177.6(2) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C30 P1 C34 C35 -42.42(18) . . . . ?
C30 P1 C32 C33 176.81(15) . . . . ?
C56 C55 C54 C59 0.8(3) . . . . ?
C56 C55 C54 B24 173.81(18) . . . . ?
C10 C11 C15 C16 74.2(2) . . . . ?
C10 C11 C15 C17 -49.6(2) . . . . ?
C34 P1 C30 C31 -173.69(15) . . . . ?
C34 P1 C32 C33 62.09(17) . . . . ?
C23 C18 C19 C24 178.83(19) . . . . ?
C23 C18 C19 C20 -1.7(3) . . . . ?
C23 C22 C21 C20 -0.7(4) . . . . ?
C25 C24 C19 C18 -153.20(19) . . . . ?
C25 C24 C19 C20 27.4(3) . . . . ?
C32 P1 C30 C31 71.36(17) . . . . ?
C32 P1 C34 C35 72.82(18) . . . . ?
C27 C23 C22 C21 178.8(2) . . . . ?
C26 C24 C19 C18 82.9(2) . . . . ?
C26 C24 C19 C20 -96.6(2) . . . . ?
C22 C23 C27 C28 -76.4(3) . . . . ?
C22 C23 C27 C29 47.7(3) . . . . ?
B24 C48 C49 F6 1.8(3) . . . . ?
B24 C48 C49 C50 -178.46(17) . . . . ?
B24 C48 C53 F10 0.0(2) . . . . ?
B24 C48 C53 C52 -179.23(17) . . . . ?
B24 C42 C43 F1 -3.8(3) . . . . ?
B24 C42 C43 C44 176.04(18) . . . . ?
B24 C54 C59 F15 5.0(3) . . . . ?
B24 C54 C59 C58 -174.48(17) . . . . ?
C36 P2 O2 Mg1 33.3(4) . . . . ?
C36 P2 C40 C41 -168.6(3) . . . . ?
C36 P2 C38 C39 -66.0(4) . . . . ?
C36 P2 C38A C39A -169.5(17) . . . . ?
C40 P2 O2 Mg1 158.2(4) . . . . ?
C40 P2 C36 C37 -56.6(3) . . . . ?
C40 P2 C38 C39 178.5(3) . . . . ?
C38 P2 O2 Mg1 -89.0(4) . . . . ?
C38 P2 C36 C37 -166.8(3) . . . . ?
C38 P2 C40 C41 -53.3(3) . . . . ?
C40A P2 O2 Mg1 133.4(5) . . . . ?
C40A P2 C36 C37 -30.5(4) . . . . ?
C40A P2 C38A C39A 98.2(16) . . . . ?
C38A P2 O2 Mg1 -57.7(9) . . . . ?
C38A P2 C36 C37 178.0(8) . . . . ?

_olex2_date_sample_data_collection 2017-05-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.806
####################################################################### 
# 
# 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_hasj170216b
_database_code_depnum_ccdc_archive 'CCDC 1844571'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2017-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H51 B F20 Mg N2'
_chemical_formula_sum            'C59 H51 B F20 Mg N2'
_chemical_formula_weight         1203.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F O Cl'
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'

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

_cell_length_a                   14.3528(6)
_cell_length_b                   20.1560(9)
_cell_length_c                   19.2715(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.557(4)
_cell_angle_gamma                90
_cell_volume                     5480.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11255
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.2180
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 26 0.0792
-5 -27 -2 0.1593
5 27 2 0.1593
20 0 -1 0.0212
0 23 -16 0.1732
0 -23 16 0.1732
-15 0 22 0.0805
15 1 -22 0.0720
-5 27 -5 0.1693
9 -26 -2 0.1511
6 1 -27 0.0854
-8 1 -22 0.0922
9 1 22 0.0636
-11 -24 -1 0.1464
-19 0 -6 0.0571
-20 -1 2 0.0454
-13 16 -10 0.1277

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9999 0.9996 26.0004 -0.1753 -0.8419 -0.5039
-5.0000 -27.0004 -2.0006 0.1615 0.6259 -0.7501
5.0000 27.0004 2.0006 -0.1615 -0.6259 0.7501
20.0008 -0.0017 -1.0000 0.8451 -0.5255 0.0989
-0.0000 23.0009 -15.9997 -0.1481 0.1097 0.9903
0.0000 -23.0009 15.9997 0.1481 -0.1097 -0.9903
-15.0008 0.0011 22.0003 -0.8348 -0.2357 -0.5158
15.0008 0.9989 -22.0003 0.8218 0.2198 0.5444
-5.0003 27.0013 -4.9995 -0.5132 -0.1409 0.8565
9.0005 -26.0016 -2.0006 0.7335 0.2215 -0.6668
6.0004 0.9997 -27.0004 0.4930 0.6178 0.6132
-8.0001 1.0009 -22.0003 -0.1392 0.8582 0.4546
9.0002 0.9991 22.0004 0.1550 -0.9177 -0.3935
-11.0003 -23.9998 -1.0006 -0.1377 0.7153 -0.7085
-19.0007 0.0017 -6.0001 -0.7372 0.7052 0.0505
-20.0008 -0.9983 2.0000 -0.8416 0.5117 -0.1483
-13.0005 16.0017 -9.9998 -0.6569 0.4036 0.6146

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.841
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  37.00   1.00   90.00    --   12.17 -38.00-120.00   99
  2  ω     34.00  99.00   1.00   90.00    --   12.17-178.00  90.00   65
  3  ω    -88.00 -19.00   1.00   90.00    --  -11.70 -77.00-180.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0417817000
_diffrn_orient_matrix_UB_12      -0.0130184000
_diffrn_orient_matrix_UB_13      -0.0094563000
_diffrn_orient_matrix_UB_21      -0.0277560000
_diffrn_orient_matrix_UB_22      -0.0158462000
_diffrn_orient_matrix_UB_23      -0.0296376000
_diffrn_orient_matrix_UB_31      0.0039100000
_diffrn_orient_matrix_UB_32      0.0285973000
_diffrn_orient_matrix_UB_33      -0.0207824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10339
_reflns_number_total             13472
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+2.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C20(H20), C22(H22), C21(H21), C10(H10), C9(H9)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C),
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.22794(3) 0.26622(2) 0.36142(3) 0.01677(11) Uani 1 1 d . . . . .
F2 F 0.27655(6) 0.14864(4) 0.56284(5) 0.0236(2) Uani 1 1 d . . . . .
F5 F 0.46289(6) 0.27469(4) 0.44016(5) 0.0242(2) Uani 1 1 d . . . . .
F1 F 0.29447(6) 0.23582(5) 0.46057(5) 0.0236(2) Uani 1 1 d . . . . .
F4 F 0.60587(6) 0.12960(4) 0.62165(4) 0.02208(19) Uani 1 1 d . . . . .
F6 F 0.59794(6) 0.08053(4) 0.48136(5) 0.0246(2) Uani 1 1 d . . . . .
F3 F 0.43548(6) 0.09437(4) 0.64356(5) 0.0239(2) Uani 1 1 d . . . . .
F20 F 0.57561(6) 0.19002(4) 0.37989(5) 0.0241(2) Uani 1 1 d . . . . .
F11 F 0.79896(6) 0.18160(5) 0.65714(5) 0.0251(2) Uani 1 1 d . . . . .
F19 F 0.59106(6) 0.25584(5) 0.26268(5) 0.0267(2) Uani 1 1 d . . . . .
F10 F 0.85786(6) 0.22726(5) 0.53510(5) 0.0259(2) Uani 1 1 d . . . . .
F16 F 0.76370(7) 0.35374(5) 0.51429(5) 0.0297(2) Uani 1 1 d . . . . .
F7 F 0.71475(7) -0.01549(5) 0.46257(5) 0.0320(2) Uani 1 1 d . . . . .
F15 F 0.58383(7) 0.34883(5) 0.55885(5) 0.0314(2) Uani 1 1 d . . . . .
F8 F 0.90454(7) 0.00448(5) 0.48520(5) 0.0366(3) Uani 1 1 d . . . . .
F18 F 0.68992(8) 0.37083(5) 0.26972(5) 0.0351(2) Uani 1 1 d . . . . .
F17 F 0.77568(8) 0.41810(5) 0.39727(5) 0.0367(3) Uani 1 1 d . . . . .
F9 F 0.97462(6) 0.12839(5) 0.51972(5) 0.0329(2) Uani 1 1 d . . . . .
F12 F 0.84182(7) 0.25133(6) 0.77407(5) 0.0365(3) Uani 1 1 d . . . . .
F14 F 0.62852(9) 0.41788(5) 0.67777(6) 0.0444(3) Uani 1 1 d . . . . .
F13 F 0.75990(9) 0.37053(6) 0.78699(6) 0.0466(3) Uani 1 1 d . . . . .
N2 N 0.28062(8) 0.21520(6) 0.28879(6) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.27227(9) 0.35578(6) 0.34092(6) 0.0177(3) Uani 1 1 d . . . . .
C37 C 0.36305(10) 0.16524(7) 0.55303(8) 0.0179(3) Uani 1 1 d . . . . .
C38 C 0.44338(11) 0.13870(7) 0.59324(8) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.34945(10) 0.24280(7) 0.26090(7) 0.0170(3) Uani 1 1 d . . . . .
C40 C 0.54619(10) 0.20304(7) 0.52911(8) 0.0170(3) Uani 1 1 d . . . . .
C39 C 0.53067(10) 0.15786(7) 0.58060(8) 0.0173(3) Uani 1 1 d . . . . .
C41 C 0.46302(11) 0.22893(7) 0.49094(8) 0.0181(3) Uani 1 1 d . . . . .
C18 C 0.24171(10) 0.15272(7) 0.26117(8) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.38510(10) 0.30692(7) 0.27677(8) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.4422 0.3158 0.2623 0.022 Uiso 1 1 calc R . . . .
C42 C 0.72181(10) 0.15924(7) 0.51293(8) 0.0184(3) Uani 1 1 d . . . . .
C36 C 0.37515(10) 0.20987(7) 0.50206(8) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.34884(11) 0.35956(7) 0.31072(8) 0.0183(3) Uani 1 1 d . . . . .
C59 C 0.62504(10) 0.24743(7) 0.38718(8) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.22853(10) 0.41672(7) 0.35683(8) 0.0187(3) Uani 1 1 d . . . . .
C48 C 0.69126(11) 0.26274(8) 0.59972(8) 0.0201(3) Uani 1 1 d . . . . .
C23 C 0.15403(10) 0.15404(8) 0.21410(8) 0.0191(3) Uani 1 1 d . . . . .
C58 C 0.63202(11) 0.28003(8) 0.32569(8) 0.0219(3) Uani 1 1 d . . . . .
C54 C 0.66427(10) 0.26952(7) 0.45441(8) 0.0189(3) Uani 1 1 d . . . . .
C49 C 0.75550(11) 0.24065(8) 0.65749(8) 0.0220(3) Uani 1 1 d . . . . .
C19 C 0.28699(11) 0.09254(7) 0.28203(8) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.39391(11) 0.20477(8) 0.20802(8) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.4446 0.1777 0.2325 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.4185 0.2354 0.1777 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.3470 0.1770 0.1802 0.033 Uiso 1 1 calc GR . . . .
C47 C 0.81906(11) 0.16696(8) 0.51892(8) 0.0211(3) Uani 1 1 d . . . . .
C43 C 0.69072(10) 0.09605(8) 0.49263(8) 0.0199(3) Uani 1 1 d . . . . .
C27 C 0.10424(10) 0.21914(8) 0.19137(8) 0.0211(3) Uani 1 1 d . . . . .
H27 H 0.1177 0.2493 0.2318 0.025 Uiso 1 1 calc R . . . .
C7 C 0.24877(11) 0.44379(7) 0.42476(8) 0.0199(3) Uani 1 1 d . . . . .
C55 C 0.71621(11) 0.32733(8) 0.45371(8) 0.0224(3) Uani 1 1 d . . . . .
C45 C 0.84603(11) 0.05468(8) 0.49249(8) 0.0247(3) Uani 1 1 d . . . . .
C53 C 0.64994(12) 0.32311(8) 0.61090(8) 0.0248(3) Uani 1 1 d . . . . .
C24 C 0.38012(11) 0.08837(8) 0.33387(8) 0.0228(3) Uani 1 1 d . . . . .
H24 H 0.4039 0.1336 0.3440 0.027 Uiso 1 1 calc R . . . .
C8 C 0.20119(11) 0.50082(8) 0.43877(9) 0.0252(3) Uani 1 1 d . . . . .
H8 H 0.2130 0.5188 0.4840 0.030 Uiso 1 1 calc R . . . .
C20 C 0.24363(12) 0.03403(8) 0.25463(9) 0.0257(3) Uani 1 1 d . . . . .
H20 H 0.2724 -0.0064 0.2685 0.031 Uiso 1 1 calc R . . . .
C57 C 0.68192(12) 0.33832(8) 0.32881(8) 0.0247(3) Uani 1 1 d . . . . .
C44 C 0.75006(11) 0.04447(8) 0.48244(8) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.11508(11) 0.09416(8) 0.18758(8) 0.0238(3) Uani 1 1 d . . . . .
H22 H 0.0580 0.0942 0.1557 0.029 Uiso 1 1 calc R . . . .
C56 C 0.72476(12) 0.36184(8) 0.39347(9) 0.0258(3) Uani 1 1 d . . . . .
C46 C 0.88078(11) 0.11685(9) 0.51047(8) 0.0242(3) Uani 1 1 d . . . . .
C33 C 0.09212(11) 0.21415(9) 0.39428(9) 0.0282(4) Uani 1 1 d . . . . .
C11 C 0.16157(12) 0.44644(8) 0.30381(8) 0.0248(3) Uani 1 1 d . . . . .
C50 C 0.77953(12) 0.27616(9) 0.71948(8) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.32047(12) 0.41267(8) 0.48289(8) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.3586 0.3813 0.4611 0.032 Uiso 1 1 calc R . . . .
C1 C 0.40103(12) 0.42467(8) 0.31184(9) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.3585 0.4582 0.2893 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.4529 0.4199 0.2871 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.4249 0.4373 0.3598 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.15904(12) 0.03471(8) 0.20748(9) 0.0276(4) Uani 1 1 d . . . . .
H21 H 0.1317 -0.0049 0.1891 0.033 Uiso 1 1 calc R . . . .
C32 C 0.06641(12) 0.27052(10) 0.38986(9) 0.0296(4) Uani 1 1 d . . . . .
C51 C 0.73825(13) 0.33641(9) 0.72646(9) 0.0311(4) Uani 1 1 d . . . . .
C26 C 0.36519(12) 0.05685(9) 0.40303(9) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.3186 0.0818 0.4220 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.4239 0.0570 0.4362 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.3437 0.0120 0.3944 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.45507(12) 0.04914(9) 0.30395(10) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.4362 0.0035 0.2984 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.5148 0.0522 0.3358 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.4613 0.0671 0.2589 0.046 Uiso 1 1 calc GR . . . .
C52 C 0.67192(13) 0.35984(8) 0.67157(9) 0.0303(4) Uani 1 1 d . . . . .
C29 C -0.00282(11) 0.21254(9) 0.17203(10) 0.0315(4) Uani 1 1 d . . . . .
H29A H -0.0192 0.1886 0.1284 0.047 Uiso 1 1 calc GR . . . .
H29B H -0.0310 0.2559 0.1668 0.047 Uiso 1 1 calc GR . . . .
H29C H -0.0259 0.1889 0.2087 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.11735(13) 0.50420(8) 0.32002(9) 0.0313(4) Uani 1 1 d . . . . .
H10 H 0.0738 0.5251 0.2852 0.038 Uiso 1 1 calc R . . . .
C9 C 0.13691(13) 0.53115(9) 0.38684(9) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.1066 0.5699 0.3968 0.037 Uiso 1 1 calc R . . . .
C28 C 0.14339(12) 0.25137(9) 0.13137(9) 0.0293(4) Uani 1 1 d . . . . .
H28A H 0.2097 0.2604 0.1465 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.1102 0.2921 0.1181 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.1350 0.2219 0.0916 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.11094(13) 0.14246(9) 0.40230(10) 0.0344(4) Uani 1 1 d . . . . .
H34A H 0.1230 0.1311 0.4521 0.041 Uiso 1 1 calc R . . . .
H34B H 0.1671 0.1316 0.3833 0.041 Uiso 1 1 calc R . . . .
C31 C 0.02140(13) 0.33646(10) 0.38935(11) 0.0375(4) Uani 1 1 d . . . . .
H31A H -0.0328 0.3383 0.3510 0.045 Uiso 1 1 calc R . . . .
H31B H 0.0662 0.3702 0.3807 0.045 Uiso 1 1 calc R . . . .
C15 C 0.13663(14) 0.41750(9) 0.22979(9) 0.0343(4) Uani 1 1 d . . . . .
H15 H 0.1660 0.3735 0.2308 0.041 Uiso 1 1 calc R . . . .
B1 B 0.65592(12) 0.22372(8) 0.52396(9) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.03040(15) 0.40846(11) 0.20651(10) 0.0439(5) Uani 1 1 d . . . . .
H17A H 0.0068 0.3800 0.2393 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.0177 0.3889 0.1603 0.066 Uiso 1 1 calc GR . . . .
H17C H -0.0004 0.4508 0.2052 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.02771(17) 0.10198(11) 0.36434(11) 0.0502(6) Uani 1 1 d . . . . .
H35A H 0.0203 0.1093 0.3144 0.075 Uiso 1 1 calc GR . . . .
H35B H -0.0290 0.1154 0.3803 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.0392 0.0557 0.3744 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.26943(17) 0.37362(11) 0.53266(10) 0.0494(6) Uani 1 1 d . . . . .
H14A H 0.2365 0.4038 0.5582 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.3149 0.3488 0.5653 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.2248 0.3437 0.5057 0.074 Uiso 1 1 calc GR . . . .
C16 C 0.17632(17) 0.45922(13) 0.17665(10) 0.0526(6) Uani 1 1 d . . . . .
H16A H 0.1490 0.5028 0.1747 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.1613 0.4388 0.1309 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.2439 0.4625 0.1907 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.38712(16) 0.46347(11) 0.52360(14) 0.0597(7) Uani 1 1 d . . . . .
H13A H 0.4131 0.4908 0.4911 0.090 Uiso 1 1 calc GR . . . .
H13B H 0.4376 0.4410 0.5543 0.090 Uiso 1 1 calc GR . . . .
H13C H 0.3528 0.4907 0.5512 0.090 Uiso 1 1 calc GR . . . .
C30 C -0.01080(18) 0.35144(12) 0.45823(13) 0.0579(6) Uani 1 1 d . . . . .
H30A H -0.0412 0.3940 0.4552 0.087 Uiso 1 1 calc GR . . . .
H30B H 0.0431 0.3518 0.4960 0.087 Uiso 1 1 calc GR . . . .
H30C H -0.0547 0.3180 0.4672 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F1 2.0662(10) . ?
Mg1 N2 1.9941(13) . ?
Mg1 N1 1.9778(13) . ?
Mg1 C33 2.3989(17) . ?
Mg1 C32 2.4796(17) . ?
F2 C37 1.3323(17) . ?
F5 C41 1.3445(17) . ?
F1 C36 1.3837(16) . ?
F4 C39 1.3425(16) . ?
F6 C43 1.3462(17) . ?
F3 C38 1.3385(17) . ?
F20 C59 1.3512(17) . ?
F11 C49 1.3444(18) . ?
F19 C58 1.3402(17) . ?
F10 C47 1.3495(17) . ?
F16 C55 1.3488(17) . ?
F7 C44 1.3391(18) . ?
F15 C53 1.3515(19) . ?
F8 C45 1.3387(18) . ?
F18 C57 1.3368(18) . ?
F17 C56 1.3438(18) . ?
F9 C46 1.3460(17) . ?
F12 C50 1.3462(19) . ?
F14 C52 1.341(2) . ?
F13 C51 1.3408(19) . ?
N2 C4 1.3299(19) . ?
N2 C18 1.4395(18) . ?
N1 C2 1.337(2) . ?
N1 C6 1.4379(18) . ?
C37 C38 1.374(2) . ?
C37 C36 1.366(2) . ?
C38 C39 1.375(2) . ?
C4 C3 1.403(2) . ?
C4 C5 1.507(2) . ?
C40 C39 1.394(2) . ?
C40 C41 1.384(2) . ?
C40 B1 1.650(2) . ?
C41 C36 1.372(2) . ?
C18 C23 1.410(2) . ?
C18 C19 1.400(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.396(2) . ?
C42 C47 1.388(2) . ?
C42 C43 1.382(2) . ?
C42 B1 1.644(2) . ?
C2 C1 1.509(2) . ?
C59 C58 1.375(2) . ?
C59 C54 1.388(2) . ?
C6 C7 1.399(2) . ?
C6 C11 1.402(2) . ?
C48 C49 1.383(2) . ?
C48 C53 1.387(2) . ?
C48 B1 1.654(2) . ?
C23 C27 1.520(2) . ?
C23 C22 1.388(2) . ?
C58 C57 1.371(2) . ?
C54 C55 1.385(2) . ?
C54 B1 1.650(2) . ?
C49 C50 1.381(2) . ?
C19 C24 1.517(2) . ?
C19 C20 1.392(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C47 C46 1.373(2) . ?
C43 C44 1.380(2) . ?
C27 H27 0.9800 . ?
C27 C29 1.519(2) . ?
C27 C28 1.521(2) . ?
C7 C8 1.389(2) . ?
C7 C12 1.512(2) . ?
C55 C56 1.378(2) . ?
C45 C44 1.371(2) . ?
C45 C46 1.370(2) . ?
C53 C52 1.371(2) . ?
C24 H24 0.9800 . ?
C24 C26 1.527(2) . ?
C24 C25 1.530(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(2) . ?
C57 C56 1.369(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(2) . ?
C33 C32 1.193(3) . ?
C33 C34 1.473(3) . ?
C11 C10 1.389(2) . ?
C11 C15 1.522(2) . ?
C50 C51 1.368(3) . ?
C12 H12 0.9800 . ?
C12 C14 1.528(3) . ?
C12 C13 1.518(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21 0.9300 . ?
C32 C31 1.477(3) . ?
C51 C52 1.371(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.519(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.514(3) . ?
C15 H15 0.9800 . ?
C15 C17 1.519(3) . ?
C15 C16 1.515(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Mg1 C33 83.48(5) . . ?
F1 Mg1 C32 95.64(5) . . ?
N2 Mg1 F1 109.01(5) . . ?
N2 Mg1 C33 112.99(6) . . ?
N2 Mg1 C32 131.55(6) . . ?
N1 Mg1 F1 110.14(5) . . ?
N1 Mg1 N2 98.81(5) . . ?
N1 Mg1 C33 139.35(6) . . ?
N1 Mg1 C32 111.12(6) . . ?
C33 Mg1 C32 28.24(6) . . ?
C36 F1 Mg1 147.40(9) . . ?
C4 N2 Mg1 118.24(10) . . ?
C4 N2 C18 118.90(12) . . ?
C18 N2 Mg1 122.64(10) . . ?
C2 N1 Mg1 117.34(10) . . ?
C2 N1 C6 118.04(12) . . ?
C6 N1 Mg1 124.62(10) . . ?
F2 C37 C38 121.97(13) . . ?
F2 C37 C36 120.79(13) . . ?
C36 C37 C38 117.24(13) . . ?
F3 C38 C37 119.65(13) . . ?
F3 C38 C39 121.12(13) . . ?
C37 C38 C39 119.23(13) . . ?
N2 C4 C3 124.44(14) . . ?
N2 C4 C5 119.89(13) . . ?
C3 C4 C5 115.67(13) . . ?
C39 C40 B1 119.12(12) . . ?
C41 C40 C39 112.94(13) . . ?
C41 C40 B1 127.76(13) . . ?
F4 C39 C38 115.90(13) . . ?
F4 C39 C40 118.71(13) . . ?
C38 C39 C40 125.39(13) . . ?
F5 C41 C40 122.10(13) . . ?
F5 C41 C36 115.28(13) . . ?
C36 C41 C40 122.62(14) . . ?
C23 C18 N2 117.48(13) . . ?
C19 C18 N2 121.57(13) . . ?
C19 C18 C23 120.91(14) . . ?
C4 C3 H3 114.7 . . ?
C2 C3 C4 130.52(14) . . ?
C2 C3 H3 114.7 . . ?
C47 C42 B1 119.62(13) . . ?
C43 C42 C47 113.22(14) . . ?
C43 C42 B1 126.99(13) . . ?
C37 C36 F1 117.46(13) . . ?
C37 C36 C41 122.56(13) . . ?
C41 C36 F1 119.98(13) . . ?
N1 C2 C3 124.57(14) . . ?
N1 C2 C1 119.27(13) . . ?
C3 C2 C1 116.15(13) . . ?
F20 C59 C58 116.07(13) . . ?
F20 C59 C54 119.16(13) . . ?
C58 C59 C54 124.76(14) . . ?
C7 C6 N1 120.59(13) . . ?
C7 C6 C11 120.82(14) . . ?
C11 C6 N1 118.50(13) . . ?
C49 C48 C53 113.48(14) . . ?
C49 C48 B1 127.51(14) . . ?
C53 C48 B1 118.90(13) . . ?
C18 C23 C27 121.24(13) . . ?
C22 C23 C18 118.19(14) . . ?
C22 C23 C27 120.55(13) . . ?
F19 C58 C59 121.19(14) . . ?
F19 C58 C57 119.36(14) . . ?
C57 C58 C59 119.45(14) . . ?
C59 C54 B1 120.09(13) . . ?
C55 C54 C59 112.82(14) . . ?
C55 C54 B1 126.74(13) . . ?
F11 C49 C48 121.51(14) . . ?
F11 C49 C50 114.88(14) . . ?
C50 C49 C48 123.61(16) . . ?
C18 C19 C24 122.94(13) . . ?
C20 C19 C18 118.26(14) . . ?
C20 C19 C24 118.79(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F10 C47 C42 119.09(14) . . ?
F10 C47 C46 116.24(14) . . ?
C46 C47 C42 124.66(14) . . ?
F6 C43 C42 121.21(13) . . ?
F6 C43 C44 114.83(13) . . ?
C44 C43 C42 123.96(14) . . ?
C23 C27 H27 107.0 . . ?
C23 C27 C28 111.62(13) . . ?
C29 C27 C23 113.34(13) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 110.42(13) . . ?
C28 C27 H27 107.0 . . ?
C6 C7 C12 121.88(14) . . ?
C8 C7 C6 118.67(14) . . ?
C8 C7 C12 119.45(14) . . ?
F16 C55 C54 120.75(13) . . ?
F16 C55 C56 114.90(14) . . ?
C56 C55 C54 124.34(14) . . ?
F8 C45 C44 120.35(15) . . ?
F8 C45 C46 120.77(15) . . ?
C46 C45 C44 118.88(14) . . ?
F15 C53 C48 118.89(14) . . ?
F15 C53 C52 116.51(15) . . ?
C52 C53 C48 124.60(16) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C26 110.50(13) . . ?
C19 C24 C25 112.08(13) . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.56(13) . . ?
C25 C24 H24 108.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.01(15) . . ?
C9 C8 H8 119.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.40(15) . . ?
C21 C20 H20 119.3 . . ?
F18 C57 C58 120.54(14) . . ?
F18 C57 C56 120.74(15) . . ?
C56 C57 C58 118.71(14) . . ?
F7 C44 C43 120.62(14) . . ?
F7 C44 C45 119.58(14) . . ?
C45 C44 C43 119.80(14) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.44(14) . . ?
C21 C22 H22 119.3 . . ?
F17 C56 C55 120.76(14) . . ?
F17 C56 C57 119.40(14) . . ?
C57 C56 C55 119.83(15) . . ?
F9 C46 C47 120.60(15) . . ?
F9 C46 C45 120.06(15) . . ?
C45 C46 C47 119.35(14) . . ?
C32 C33 Mg1 79.64(12) . . ?
C32 C33 C34 172.02(18) . . ?
C34 C33 Mg1 108.34(11) . . ?
C6 C11 C15 122.09(14) . . ?
C10 C11 C6 118.34(14) . . ?
C10 C11 C15 119.57(14) . . ?
F12 C50 C49 120.54(16) . . ?
F12 C50 C51 119.39(15) . . ?
C51 C50 C49 120.06(16) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C14 109.84(15) . . ?
C7 C12 C13 112.46(15) . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 110.63(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.78(15) . . ?
C22 C21 H21 120.1 . . ?
C33 C32 Mg1 72.12(11) . . ?
C33 C32 C31 170.68(18) . . ?
C31 C32 Mg1 117.10(12) . . ?
F13 C51 C50 120.34(17) . . ?
F13 C51 C52 120.80(17) . . ?
C50 C51 C52 118.81(15) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F14 C52 C53 120.61(16) . . ?
F14 C52 C51 120.00(15) . . ?
C51 C52 C53 119.39(16) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.15(15) . . ?
C9 C10 H10 119.4 . . ?
C8 C9 C10 119.99(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.32(17) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C32 C31 C30 112.15(16) . . ?
H31A C31 H31B 107.9 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C11 C15 H15 107.6 . . ?
C17 C15 C11 111.94(16) . . ?
C17 C15 H15 107.6 . . ?
C16 C15 C11 111.58(16) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 110.39(15) . . ?
C40 B1 C48 102.05(12) . . ?
C40 B1 C54 113.74(12) . . ?
C42 B1 C40 112.72(12) . . ?
C42 B1 C48 113.54(12) . . ?
C42 B1 C54 102.03(12) . . ?
C54 B1 C48 113.25(12) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_date_sample_data_collection 2017-02-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.779
