# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hasj1702012a
_database_code_depnum_ccdc_archive 'CCDC 2042836'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H46 B F21 Mg N2'
_chemical_formula_sum            'C59 H46 B F21 Mg N2'
_chemical_formula_weight         1217.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C59H46BF21MgN2
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      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                   11.5844(5)
_cell_length_b                   12.7186(5)
_cell_length_c                   19.1320(7)
_cell_angle_alpha                86.186(3)
_cell_angle_beta                 77.900(3)
_cell_angle_gamma                80.916(3)
_cell_volume                     2720.05(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.0780
_cell_measurement_theta_min      2.7080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -2 14 0.0527
3 -17 -5 0.0504
-11 -15 -3 0.0482
-4 -18 -3 0.0413
1 -16 9 0.0723
10 -7 -12 0.0827
10 -12 -1 0.0719
12 3 -13 0.0826
5 1 27 0.0932
9 13 -10 0.0595
12 12 13 0.0856
2 7 -23 0.1253
-2 10 21 0.0544
16 -2 6 0.0938
-1 18 1 0.0275
-14 6 -13 0.0568

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.084
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
-12.0073 -2.0187 13.9953 0.4082 -0.5630 -0.7288
3.0080 -16.9923 -4.9977 -1.0127 -0.0631 -0.1437
-10.9970 -15.0056 -3.0051 -0.4844 -0.7830 -0.3951
-3.9942 -17.9993 -3.0012 -0.8388 -0.4373 -0.3479
1.0024 -16.0028 9.0027 -0.7391 -0.0523 -0.6474
10.0090 -6.9832 -11.9955 -0.7863 0.3713 0.4315
10.0069 -11.9894 -0.9939 -0.9117 0.4013 -0.0643
12.0066 3.0179 -12.9952 -0.3453 0.5817 0.7152
4.9919 0.9873 27.0055 0.2256 0.4899 -0.8496
9.0015 13.0123 -9.9972 0.2866 0.5525 0.7778
11.9949 12.0006 13.0069 0.4205 0.8813 -0.0061
2.0060 7.0152 -23.0020 0.0284 0.0075 0.9939
-2.0109 9.9840 21.0005 0.8155 0.1638 -0.5555
16.0029 -1.9899 6.0093 -0.4915 0.8898 0.0016
-1.0065 17.9963 0.9983 0.9591 0.1514 0.3383
-14.0013 5.9955 -13.0093 0.5555 -0.7917 0.3637

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.790
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  61.00   1.00   90.00    --  -11.70  57.00 120.00  101
  2  ω    -88.00  21.00   1.00   90.00    --  -11.70 -77.00   0.00  109
  3  ω    -20.00  88.00   1.00   90.00    --   12.17  77.00-120.00  108
  4  ω    -62.00  28.00   1.00   90.00    --   12.17 -38.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288024000
_diffrn_orient_matrix_UB_12      0.0510261000
_diffrn_orient_matrix_UB_13      0.0118136000
_diffrn_orient_matrix_UB_21      0.0540604000
_diffrn_orient_matrix_UB_22      0.0110085000
_diffrn_orient_matrix_UB_23      0.0077443000
_diffrn_orient_matrix_UB_31      0.0160130000
_diffrn_orient_matrix_UB_32      0.0216479000
_diffrn_orient_matrix_UB_33      -0.0352114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                9393
_reflns_number_total             13187
_reflns_odcompleteness_completeness 99.91
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         13187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.057
_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)+(0.0489P)²+1.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1324
_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:
 C24(H24), C15(H15), C27(H27), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C35(H35), C10(H10), C22(H22), C21(H21), C31(H31), C32(H32),
 C34(H34), C33(H33), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C16(H16a,H16b,H16c), C25(H25a,H25b,H25c),
 C28(H28a,H28b,H28c), C17(H17a,H17b,H17c), C29(H29a,H29b,H29c), C14(H14a,H14b,
 H14c), C13(H13a,H13b,H13c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.61703(6) 0.76808(6) 0.24784(4) 0.02110(16) Uani 1 1 d . . . . .
F2 F 0.71319(10) 0.61419(9) 0.23900(6) 0.0248(3) Uani 1 1 d . . . . .
F16 F 0.62045(11) 0.26771(10) 0.31086(6) 0.0259(3) Uani 1 1 d . . . . .
F3 F 0.82252(11) 0.77207(9) 0.18853(6) 0.0265(3) Uani 1 1 d . . . . .
F7 F 0.60337(11) 0.47184(10) 0.35475(7) 0.0289(3) Uani 1 1 d . . . . .
F11 F 1.01545(11) 0.34464(10) 0.28165(7) 0.0301(3) Uani 1 1 d . . . . .
F21 F 0.87401(11) 0.18052(10) 0.31395(7) 0.0287(3) Uani 1 1 d . . . . .
F6 F 1.04398(11) 0.37236(10) 0.12289(7) 0.0304(3) Uani 1 1 d . . . . .
F4 F 1.04592(12) 0.73944(10) 0.09627(7) 0.0321(3) Uani 1 1 d . . . . .
F17 F 0.84470(12) 0.32160(10) 0.08110(7) 0.0315(3) Uani 1 1 d . . . . .
F15 F 0.41369(12) 0.23961(11) 0.27945(7) 0.0329(3) Uani 1 1 d . . . . .
F1 F 0.48941(11) 0.67594(11) 0.28253(7) 0.0319(3) Uani 1 1 d . . . . .
F12 F 0.67978(12) 0.51205(11) 0.11343(7) 0.0321(3) Uani 1 1 d . . . . .
F20 F 0.93901(12) -0.01112(10) 0.26220(7) 0.0348(3) Uani 1 1 d . . . . .
F5 F 1.14689(11) 0.53615(10) 0.06425(7) 0.0333(3) Uani 1 1 d . . . . .
F18 F 0.91419(12) 0.12642(11) 0.03070(7) 0.0355(3) Uani 1 1 d . . . . .
F8 F 0.63429(12) 0.48738(11) 0.48661(7) 0.0350(3) Uani 1 1 d . . . . .
F19 F 0.96179(12) -0.04322(11) 0.12064(8) 0.0374(3) Uani 1 1 d . . . . .
F13 F 0.47871(13) 0.47743(12) 0.08079(7) 0.0380(3) Uani 1 1 d . . . . .
F10 F 1.04495(12) 0.36540(12) 0.41466(7) 0.0378(3) Uani 1 1 d . . . . .
F14 F 0.34241(12) 0.34009(12) 0.16251(7) 0.0378(3) Uani 1 1 d . . . . .
F9 F 0.85504(13) 0.43739(12) 0.51877(7) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.62972(15) 0.85503(14) 0.32744(9) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.55969(15) 0.88570(14) 0.18359(9) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.63688(18) 1.00992(17) 0.24652(11) 0.0216(4) Uani 1 1 d . . . . .
H3 H 0.668770 1.075072 0.238995 0.026 Uiso 1 1 calc R U . . .
C53 C 0.58706(19) 0.32375(17) 0.25390(11) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.58868(18) 0.98199(17) 0.19028(11) 0.0216(4) Uani 1 1 d . . . . .
C18 C 0.62368(19) 0.81361(17) 0.39999(11) 0.0223(4) Uani 1 1 d . . . . .
C38 C 0.9895(2) 0.65763(17) 0.12365(11) 0.0247(5) Uani 1 1 d . . . . .
C59 C 0.88361(18) 0.17384(18) 0.24276(11) 0.0237(5) Uani 1 1 d . . . . .
C58 C 0.91726(19) 0.07191(17) 0.21708(13) 0.0269(5) Uani 1 1 d . . . . .
C36 C 0.82616(18) 0.58607(17) 0.19586(11) 0.0222(4) Uani 1 1 d . . . . .
C57 C 0.92831(19) 0.05553(18) 0.14584(13) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.64545(18) 0.95613(17) 0.31282(11) 0.0214(4) Uani 1 1 d . . . . .
C56 C 0.90404(19) 0.14076(18) 0.10052(12) 0.0265(5) Uani 1 1 d . . . . .
C48 C 0.66202(19) 0.39096(17) 0.21414(11) 0.0227(4) Uani 1 1 d . . . . .
C40 C 0.98251(19) 0.46939(17) 0.13876(11) 0.0238(4) Uani 1 1 d . . . . .
C37 C 0.88022(19) 0.67290(16) 0.16903(11) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.48781(19) 0.87291(17) 0.13292(11) 0.0232(4) Uani 1 1 d . . . . .
C42 C 0.80731(19) 0.40210(17) 0.31157(11) 0.0232(4) Uani 1 1 d . . . . .
C54 C 0.85766(18) 0.26385(17) 0.19991(11) 0.0230(4) Uani 1 1 d . . . . .
C49 C 0.6185(2) 0.44205(17) 0.15648(11) 0.0251(5) Uani 1 1 d . . . . .
C47 C 0.91810(19) 0.38033(17) 0.33133(11) 0.0250(5) Uani 1 1 d . . . . .
C19 C 0.50997(19) 0.80819(18) 0.44384(11) 0.0247(5) Uani 1 1 d . . . . .
C52 C 0.4809(2) 0.30653(18) 0.23847(12) 0.0260(5) Uani 1 1 d . . . . .
C41 C 0.87033(19) 0.48039(17) 0.18385(11) 0.0227(4) Uani 1 1 d . . . . .
C43 C 0.71532(19) 0.44114(17) 0.36672(12) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.72896(19) 0.77547(17) 0.42506(11) 0.0242(5) Uani 1 1 d . . . . .
C46 C 0.9354(2) 0.38999(19) 0.39917(12) 0.0285(5) Uani 1 1 d . . . . .
C39 C 1.04004(19) 0.55424(18) 0.10814(11) 0.0250(5) Uani 1 1 d . . . . .
C24 C 0.3963(2) 0.85238(19) 0.41695(12) 0.0270(5) Uani 1 1 d . . . . .
H24 H 0.411439 0.835605 0.365203 0.032 Uiso 1 1 calc R U . . .
C50 C 0.5133(2) 0.42596(19) 0.13809(12) 0.0284(5) Uani 1 1 d . . . . .
C11 C 0.5395(2) 0.81163(18) 0.07242(11) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.6727(2) 0.77005(18) 0.05606(11) 0.0263(5) Uani 1 1 d . . . . .
H15 H 0.692933 0.735268 0.101261 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5660(2) 1.07038(18) 0.13571(12) 0.0260(5) Uani 1 1 d . . . . .
H1A H 0.569155 1.039522 0.089628 0.039 Uiso 1 1 calc R U . . .
H1B H 0.627080 1.117191 0.130272 0.039 Uiso 1 1 calc R U . . .
H1C H 0.486966 1.111691 0.151867 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7286(2) 0.45194(18) 0.43551(12) 0.0277(5) Uani 1 1 d . . . . .
C51 C 0.4443(2) 0.35746(19) 0.17933(12) 0.0284(5) Uani 1 1 d . . . . .
C55 C 0.8694(2) 0.24130(18) 0.12849(12) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.5050(2) 0.76397(18) 0.51263(12) 0.0290(5) Uani 1 1 d . . . . .
H20 H 0.429532 0.759423 0.542890 0.035 Uiso 1 1 calc R U . . .
C30 C 0.39408(19) 0.62530(18) 0.27229(12) 0.0268(5) Uani 1 1 d . . . . .
C35 C 0.3466(2) 0.56110(19) 0.32740(13) 0.0295(5) Uani 1 1 d . . . . .
H35 H 0.376605 0.549774 0.370275 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3649(2) 0.91324(18) 0.14756(12) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.8521(2) 0.78032(19) 0.37918(12) 0.0276(5) Uani 1 1 d . . . . .
H27 H 0.841776 0.823731 0.334785 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6708(2) 1.02158(18) 0.36925(11) 0.0263(5) Uani 1 1 d . . . . .
H5A H 0.612425 1.014392 0.413824 0.039 Uiso 1 1 calc R U . . .
H5B H 0.665148 1.096596 0.353030 0.039 Uiso 1 1 calc R U . . .
H5C H 0.751373 0.996268 0.377578 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4656(2) 0.7887(2) 0.02833(12) 0.0317(5) Uani 1 1 d . . . . .
H10 H 0.498751 0.746716 -0.012316 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7183(2) 0.73216(19) 0.49456(12) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.788320 0.706050 0.512493 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6078(2) 0.72652(19) 0.53780(12) 0.0317(5) Uani 1 1 d . . . . .
H21 H 0.602431 0.696764 0.585050 0.038 Uiso 1 1 calc R U . . .
C45 C 0.8397(2) 0.42634(19) 0.45226(12) 0.0296(5) Uani 1 1 d . . . . .
C31 C 0.3573(2) 0.64606(19) 0.20906(13) 0.0313(5) Uani 1 1 d . . . . .
H31 H 0.394648 0.691506 0.172780 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2627(2) 0.5974(2) 0.20041(14) 0.0352(6) Uani 1 1 d . . . . .
H32 H 0.233438 0.609336 0.157303 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3049(2) 0.9776(2) 0.21294(13) 0.0317(5) Uani 1 1 d . . . . .
H12 H 0.368487 0.993302 0.237211 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2522(2) 0.51348(19) 0.31714(13) 0.0331(5) Uani 1 1 d . . . . .
H34 H 0.215721 0.467937 0.353703 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7498(2) 0.85927(19) 0.03481(13) 0.0321(5) Uani 1 1 d . . . . .
H16A H 0.727501 0.899632 -0.007010 0.048 Uiso 1 1 calc R U . . .
H16B H 0.834141 0.828069 0.023138 0.048 Uiso 1 1 calc R U . . .
H16C H 0.736888 0.907041 0.074740 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2105(2) 0.5316(2) 0.25430(14) 0.0353(6) Uani 1 1 d . . . . .
H33 H 0.145560 0.498575 0.247979 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3651(2) 0.9732(2) 0.42131(13) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.358424 0.993710 0.470650 0.052 Uiso 1 1 calc R U . . .
H25B H 0.288933 0.996556 0.406382 0.052 Uiso 1 1 calc R U . . .
H25C H 0.427986 1.007034 0.389712 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3447(2) 0.8262(2) 0.04299(13) 0.0360(6) Uani 1 1 d . . . . .
H9 H 0.295385 0.809597 0.012624 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9317(2) 0.8336(2) 0.41654(14) 0.0378(6) Uani 1 1 d . . . . .
H28A H 0.891859 0.905216 0.430349 0.057 Uiso 1 1 calc R U . . .
H28B H 1.008071 0.838626 0.383776 0.057 Uiso 1 1 calc R U . . .
H28C H 0.945836 0.790967 0.459327 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2957(2) 0.8876(2) 0.10142(13) 0.0341(6) Uani 1 1 d . . . . .
H8 H 0.212523 0.913114 0.110620 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7103(2) 0.6861(2) -0.00095(12) 0.0360(6) Uani 1 1 d . . . . .
H17A H 0.657626 0.631447 0.009891 0.054 Uiso 1 1 calc R U . . .
H17B H 0.792848 0.652980 -0.001435 0.054 Uiso 1 1 calc R U . . .
H17C H 0.704768 0.719861 -0.047912 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9150(2) 0.6693(2) 0.35679(14) 0.0354(6) Uani 1 1 d . . . . .
H29A H 0.932639 0.627075 0.399009 0.053 Uiso 1 1 calc R U . . .
H29B H 0.989565 0.675463 0.322476 0.053 Uiso 1 1 calc R U . . .
H29C H 0.863031 0.634276 0.334493 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2216(2) 0.9130(2) 0.26600(13) 0.0368(6) Uani 1 1 d . . . . .
H14A H 0.162690 0.891378 0.241949 0.055 Uiso 1 1 calc R U . . .
H14B H 0.180322 0.956981 0.306525 0.055 Uiso 1 1 calc R U . . .
H14C H 0.268632 0.849503 0.283318 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2351(2) 1.0841(2) 0.19250(16) 0.0426(6) Uani 1 1 d . . . . .
H13A H 0.289200 1.125356 0.159548 0.064 Uiso 1 1 calc R U . . .
H13B H 0.199986 1.124395 0.235696 0.064 Uiso 1 1 calc R U . . .
H13C H 0.171386 1.070513 0.169223 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2892(2) 0.7992(2) 0.45459(14) 0.0417(6) Uani 1 1 d . . . . .
H26A H 0.310142 0.721666 0.451786 0.063 Uiso 1 1 calc R U . . .
H26B H 0.221540 0.823270 0.431222 0.063 Uiso 1 1 calc R U . . .
H26C H 0.267225 0.818629 0.504878 0.063 Uiso 1 1 calc R U . . .
B1 B 0.7990(2) 0.3848(2) 0.22795(13) 0.0231(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F2 2.0921(14) . ?
Mg1 F3 2.4196(14) . ?
Mg1 F1 2.0079(14) . ?
Mg1 N2 1.9833(18) . ?
Mg1 N1 1.9935(18) . ?
F2 C36 1.400(2) . ?
F16 C53 1.353(2) . ?
F3 C37 1.367(2) . ?
F7 C43 1.356(2) . ?
F11 C47 1.352(2) . ?
F21 C59 1.351(2) . ?
F6 C40 1.343(2) . ?
F4 C38 1.335(2) . ?
F17 C55 1.357(2) . ?
F15 C52 1.346(2) . ?
F1 C30 1.416(2) . ?
F12 C49 1.354(2) . ?
F20 C58 1.345(3) . ?
F5 C39 1.338(2) . ?
F18 C56 1.338(3) . ?
F8 C44 1.345(3) . ?
F19 C57 1.345(3) . ?
F13 C50 1.340(2) . ?
F10 C46 1.348(3) . ?
F14 C51 1.341(2) . ?
F9 C45 1.341(3) . ?
N2 C18 1.443(3) . ?
N2 C4 1.330(3) . ?
N1 C2 1.341(3) . ?
N1 C6 1.436(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.400(3) . ?
C3 C4 1.415(3) . ?
C53 C48 1.391(3) . ?
C53 C52 1.376(3) . ?
C2 C1 1.513(3) . ?
C18 C19 1.415(3) . ?
C18 C23 1.407(3) . ?
C38 C37 1.370(3) . ?
C38 C39 1.377(3) . ?
C59 C58 1.385(3) . ?
C59 C54 1.394(3) . ?
C58 C57 1.369(3) . ?
C36 C37 1.372(3) . ?
C36 C41 1.377(3) . ?
C57 C56 1.374(3) . ?
C4 C5 1.508(3) . ?
C56 C55 1.386(3) . ?
C48 C49 1.388(3) . ?
C48 B1 1.652(3) . ?
C40 C41 1.393(3) . ?
C40 C39 1.390(3) . ?
C6 C11 1.410(3) . ?
C6 C7 1.410(3) . ?
C42 C47 1.394(3) . ?
C42 C43 1.388(3) . ?
C42 B1 1.654(3) . ?
C54 C55 1.389(3) . ?
C54 B1 1.656(3) . ?
C49 C50 1.385(3) . ?
C47 C46 1.370(3) . ?
C19 C24 1.525(3) . ?
C19 C20 1.390(3) . ?
C52 C51 1.377(3) . ?
C41 B1 1.662(3) . ?
C43 C44 1.375(3) . ?
C23 C27 1.518(3) . ?
C23 C22 1.393(3) . ?
C46 C45 1.379(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.526(3) . ?
C24 C26 1.530(3) . ?
C50 C51 1.373(3) . ?
C11 C15 1.523(3) . ?
C11 C10 1.395(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.535(3) . ?
C15 C17 1.526(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C44 C45 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C30 C35 1.366(3) . ?
C30 C31 1.361(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(3) . ?
C7 C12 1.520(3) . ?
C7 C8 1.395(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.535(3) . ?
C27 C29 1.527(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.538(3) . ?
C12 C13 1.536(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.375(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Mg1 F3 68.99(5) . . ?
F1 Mg1 F2 77.36(6) . . ?
F1 Mg1 F3 145.64(6) . . ?
N2 Mg1 F2 118.33(7) . . ?
N2 Mg1 F3 93.09(6) . . ?
N2 Mg1 F1 109.19(7) . . ?
N2 Mg1 N1 98.52(8) . . ?
N1 Mg1 F2 138.26(7) . . ?
N1 Mg1 F3 91.50(6) . . ?
N1 Mg1 F1 109.90(7) . . ?
C36 F2 Mg1 125.53(12) . . ?
C37 F3 Mg1 111.84(11) . . ?
C30 F1 Mg1 151.81(13) . . ?
C18 N2 Mg1 123.17(14) . . ?
C4 N2 Mg1 118.12(14) . . ?
C4 N2 C18 118.71(17) . . ?
C2 N1 Mg1 116.93(14) . . ?
C2 N1 C6 119.34(17) . . ?
C6 N1 Mg1 123.70(14) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 130.0(2) . . ?
C4 C3 H3 115.0 . . ?
F16 C53 C48 119.03(18) . . ?
F16 C53 C52 116.23(19) . . ?
C52 C53 C48 124.7(2) . . ?
N1 C2 C3 124.68(19) . . ?
N1 C2 C1 119.78(18) . . ?
C3 C2 C1 115.51(19) . . ?
C19 C18 N2 118.42(18) . . ?
C23 C18 N2 120.35(18) . . ?
C23 C18 C19 121.17(19) . . ?
F4 C38 C37 121.53(19) . . ?
F4 C38 C39 121.07(19) . . ?
C37 C38 C39 117.4(2) . . ?
F21 C59 C58 115.05(19) . . ?
F21 C59 C54 121.29(19) . . ?
C58 C59 C54 123.6(2) . . ?
F20 C58 C59 120.0(2) . . ?
F20 C58 C57 119.9(2) . . ?
C57 C58 C59 120.1(2) . . ?
C37 C36 F2 112.77(18) . . ?
C37 C36 C41 127.3(2) . . ?
C41 C36 F2 119.90(18) . . ?
F19 C57 C58 120.2(2) . . ?
F19 C57 C56 120.4(2) . . ?
C58 C57 C56 119.4(2) . . ?
N2 C4 C3 123.98(19) . . ?
N2 C4 C5 120.10(18) . . ?
C3 C4 C5 115.90(19) . . ?
F18 C56 C57 120.3(2) . . ?
F18 C56 C55 121.0(2) . . ?
C57 C56 C55 118.7(2) . . ?
C53 C48 B1 119.39(18) . . ?
C49 C48 C53 113.23(19) . . ?
C49 C48 B1 126.11(19) . . ?
F6 C40 C41 120.63(19) . . ?
F6 C40 C39 115.08(18) . . ?
C39 C40 C41 124.3(2) . . ?
F3 C37 C38 122.24(19) . . ?
F3 C37 C36 118.54(19) . . ?
C38 C37 C36 119.22(19) . . ?
C11 C6 N1 118.96(19) . . ?
C11 C6 C7 121.08(19) . . ?
C7 C6 N1 119.71(19) . . ?
C47 C42 B1 119.12(19) . . ?
C43 C42 C47 113.3(2) . . ?
C43 C42 B1 127.50(19) . . ?
C59 C54 B1 126.40(19) . . ?
C55 C54 C59 113.2(2) . . ?
C55 C54 B1 119.78(18) . . ?
F12 C49 C48 120.47(19) . . ?
F12 C49 C50 115.38(19) . . ?
C50 C49 C48 124.2(2) . . ?
F11 C47 C42 118.94(19) . . ?
F11 C47 C46 116.82(19) . . ?
C46 C47 C42 124.2(2) . . ?
C18 C19 C24 120.84(18) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C24 121.08(19) . . ?
F15 C52 C53 121.10(19) . . ?
F15 C52 C51 119.69(19) . . ?
C53 C52 C51 119.2(2) . . ?
C36 C41 C40 111.02(19) . . ?
C36 C41 B1 120.70(18) . . ?
C40 C41 B1 127.88(19) . . ?
F7 C43 C42 120.34(19) . . ?
F7 C43 C44 115.39(19) . . ?
C44 C43 C42 124.3(2) . . ?
C18 C23 C27 122.27(19) . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 119.59(19) . . ?
F10 C46 C47 120.9(2) . . ?
F10 C46 C45 119.4(2) . . ?
C47 C46 C45 119.7(2) . . ?
F5 C39 C38 119.11(19) . . ?
F5 C39 C40 120.18(19) . . ?
C38 C39 C40 120.7(2) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C25 113.06(19) . . ?
C19 C24 C26 112.66(19) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 110.0(2) . . ?
C26 C24 H24 106.9 . . ?
F13 C50 C49 120.3(2) . . ?
F13 C50 C51 120.3(2) . . ?
C51 C50 C49 119.4(2) . . ?
C6 C11 C15 120.88(19) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C15 120.7(2) . . ?
C11 C15 H15 106.8 . . ?
C11 C15 C16 112.83(19) . . ?
C11 C15 C17 114.46(19) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 108.56(19) . . ?
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 . . ?
F8 C44 C43 120.7(2) . . ?
F8 C44 C45 119.6(2) . . ?
C43 C44 C45 119.6(2) . . ?
F14 C51 C52 120.1(2) . . ?
F14 C51 C50 120.6(2) . . ?
C50 C51 C52 119.2(2) . . ?
F17 C55 C56 115.7(2) . . ?
F17 C55 C54 119.31(19) . . ?
C56 C55 C54 125.0(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C35 C30 F1 116.7(2) . . ?
C31 C30 F1 117.2(2) . . ?
C31 C30 C35 126.1(2) . . ?
C30 C35 H35 121.9 . . ?
C30 C35 C34 116.1(2) . . ?
C34 C35 H35 121.9 . . ?
C6 C7 C12 122.87(19) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C12 119.3(2) . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 112.67(19) . . ?
C23 C27 C29 111.13(19) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 109.41(19) . . ?
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 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
F9 C45 C46 120.5(2) . . ?
F9 C45 C44 120.7(2) . . ?
C44 C45 C46 118.8(2) . . ?
C30 C31 H31 121.8 . . ?
C30 C31 C32 116.5(2) . . ?
C32 C31 H31 121.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C14 110.5(2) . . ?
C7 C12 C13 111.8(2) . . ?
C14 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 110.06(19) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
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 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
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 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C48 B1 C42 114.79(18) . . ?
C48 B1 C54 100.50(17) . . ?
C48 B1 C41 113.14(17) . . ?
C42 B1 C54 113.35(17) . . ?
C42 B1 C41 102.15(17) . . ?
C54 B1 C41 113.48(17) . . ?

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 F2 C36 C37 11.7(2) . . . . ?
Mg1 F2 C36 C41 -167.47(14) . . . . ?
Mg1 F3 C37 C38 167.86(16) . . . . ?
Mg1 F3 C37 C36 -11.9(2) . . . . ?
Mg1 F1 C30 C35 176.18(19) . . . . ?
Mg1 F1 C30 C31 -4.6(4) . . . . ?
Mg1 N2 C18 C19 -81.8(2) . . . . ?
Mg1 N2 C18 C23 95.5(2) . . . . ?
Mg1 N2 C4 C3 9.3(3) . . . . ?
Mg1 N2 C4 C5 -172.42(15) . . . . ?
Mg1 N1 C2 C3 -11.9(3) . . . . ?
Mg1 N1 C2 C1 170.07(15) . . . . ?
Mg1 N1 C6 C11 -69.5(2) . . . . ?
Mg1 N1 C6 C7 104.8(2) . . . . ?
F2 C36 C37 F3 2.2(3) . . . . ?
F2 C36 C37 C38 -177.57(18) . . . . ?
F2 C36 C41 C40 178.95(17) . . . . ?
F2 C36 C41 B1 -7.7(3) . . . . ?
F16 C53 C48 C49 178.81(18) . . . . ?
F16 C53 C48 B1 10.9(3) . . . . ?
F16 C53 C52 F15 1.7(3) . . . . ?
F16 C53 C52 C51 -177.16(19) . . . . ?
F7 C43 C44 F8 2.1(3) . . . . ?
F7 C43 C44 C45 -177.8(2) . . . . ?
F11 C47 C46 F10 0.4(3) . . . . ?
F11 C47 C46 C45 179.8(2) . . . . ?
F21 C59 C58 F20 -0.8(3) . . . . ?
F21 C59 C58 C57 179.18(19) . . . . ?
F21 C59 C54 C55 -178.33(18) . . . . ?
F21 C59 C54 B1 -7.3(3) . . . . ?
F6 C40 C41 C36 176.86(18) . . . . ?
F6 C40 C41 B1 4.1(3) . . . . ?
F6 C40 C39 F5 2.4(3) . . . . ?
F6 C40 C39 C38 -176.16(19) . . . . ?
F4 C38 C37 F3 0.4(3) . . . . ?
F4 C38 C37 C36 -179.81(19) . . . . ?
F4 C38 C39 F5 -0.7(3) . . . . ?
F4 C38 C39 C40 177.82(19) . . . . ?
F15 C52 C51 F14 -0.3(3) . . . . ?
F15 C52 C51 C50 179.7(2) . . . . ?
F1 C30 C35 C34 178.97(19) . . . . ?
F1 C30 C31 C32 -178.9(2) . . . . ?
F12 C49 C50 F13 0.5(3) . . . . ?
F12 C49 C50 C51 -179.1(2) . . . . ?
F20 C58 C57 F19 -0.5(3) . . . . ?
F20 C58 C57 C56 179.0(2) . . . . ?
F18 C56 C55 F17 1.3(3) . . . . ?
F18 C56 C55 C54 -179.3(2) . . . . ?
F8 C44 C45 F9 -0.7(3) . . . . ?
F8 C44 C45 C46 179.9(2) . . . . ?
F19 C57 C56 F18 -0.4(3) . . . . ?
F19 C57 C56 C55 179.77(19) . . . . ?
F13 C50 C51 F14 0.8(3) . . . . ?
F13 C50 C51 C52 -179.2(2) . . . . ?
F10 C46 C45 F9 0.1(3) . . . . ?
F10 C46 C45 C44 179.5(2) . . . . ?
N2 C18 C19 C24 -4.3(3) . . . . ?
N2 C18 C19 C20 177.3(2) . . . . ?
N2 C18 C23 C27 2.8(3) . . . . ?
N2 C18 C23 C22 -177.3(2) . . . . ?
N1 C6 C11 C15 -7.0(3) . . . . ?
N1 C6 C11 C10 172.16(19) . . . . ?
N1 C6 C7 C12 4.5(3) . . . . ?
N1 C6 C7 C8 -172.1(2) . . . . ?
C53 C48 C49 F12 178.51(19) . . . . ?
C53 C48 C49 C50 -2.1(3) . . . . ?
C53 C48 B1 C42 -55.9(3) . . . . ?
C53 C48 B1 C54 66.1(2) . . . . ?
C53 C48 B1 C41 -172.62(18) . . . . ?
C53 C52 C51 F14 178.6(2) . . . . ?
C53 C52 C51 C50 -1.4(3) . . . . ?
C2 N1 C6 C11 112.2(2) . . . . ?
C2 N1 C6 C7 -73.5(3) . . . . ?
C2 C3 C4 N2 14.7(4) . . . . ?
C2 C3 C4 C5 -163.6(2) . . . . ?
C18 N2 C4 C3 -171.17(19) . . . . ?
C18 N2 C4 C5 7.1(3) . . . . ?
C18 C19 C24 C25 -79.5(3) . . . . ?
C18 C19 C24 C26 155.0(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C23 C27 C28 127.6(2) . . . . ?
C18 C23 C27 C29 -109.2(2) . . . . ?
C18 C23 C22 C21 0.1(3) . . . . ?
C59 C58 C57 F19 179.52(19) . . . . ?
C59 C58 C57 C56 -1.0(3) . . . . ?
C59 C54 C55 F17 178.86(19) . . . . ?
C59 C54 C55 C56 -0.5(3) . . . . ?
C59 C54 B1 C48 -106.2(2) . . . . ?
C59 C54 B1 C42 16.8(3) . . . . ?
C59 C54 B1 C41 132.7(2) . . . . ?
C58 C59 C54 C55 -0.2(3) . . . . ?
C58 C59 C54 B1 170.8(2) . . . . ?
C58 C57 C56 F18 -179.93(19) . . . . ?
C58 C57 C56 C55 0.2(3) . . . . ?
C36 C41 B1 C48 60.0(3) . . . . ?
C36 C41 B1 C42 -64.0(2) . . . . ?
C36 C41 B1 C54 173.67(19) . . . . ?
C57 C56 C55 F17 -178.87(19) . . . . ?
C57 C56 C55 C54 0.5(3) . . . . ?
C4 N2 C18 C19 98.7(2) . . . . ?
C4 N2 C18 C23 -84.0(3) . . . . ?
C4 C3 C2 N1 -13.0(4) . . . . ?
C4 C3 C2 C1 165.1(2) . . . . ?
C48 C53 C52 F15 179.6(2) . . . . ?
C48 C53 C52 C51 0.7(3) . . . . ?
C48 C49 C50 F13 -178.9(2) . . . . ?
C48 C49 C50 C51 1.5(4) . . . . ?
C40 C41 B1 C48 -127.9(2) . . . . ?
C40 C41 B1 C42 108.2(2) . . . . ?
C40 C41 B1 C54 -14.2(3) . . . . ?
C37 C38 C39 F5 -179.74(19) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C37 C36 C41 C40 -0.1(3) . . . . ?
C37 C36 C41 B1 173.2(2) . . . . ?
C6 N1 C2 C3 166.6(2) . . . . ?
C6 N1 C2 C1 -11.5(3) . . . . ?
C6 C11 C15 C16 -67.8(3) . . . . ?
C6 C11 C15 C17 167.4(2) . . . . ?
C6 C11 C10 C9 0.8(3) . . . . ?
C6 C7 C12 C14 -110.3(2) . . . . ?
C6 C7 C12 C13 126.8(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C42 C47 C46 F10 178.6(2) . . . . ?
C42 C47 C46 C45 -2.0(4) . . . . ?
C42 C43 C44 F8 -177.9(2) . . . . ?
C42 C43 C44 C45 2.1(4) . . . . ?
C54 C59 C58 F20 -178.96(19) . . . . ?
C54 C59 C58 C57 1.0(3) . . . . ?
C49 C48 B1 C42 137.9(2) . . . . ?
C49 C48 B1 C54 -100.2(2) . . . . ?
C49 C48 B1 C41 21.2(3) . . . . ?
C49 C50 C51 F14 -179.7(2) . . . . ?
C49 C50 C51 C52 0.4(3) . . . . ?
C47 C42 C43 F7 176.22(19) . . . . ?
C47 C42 C43 C44 -3.7(3) . . . . ?
C47 C42 B1 C48 169.04(19) . . . . ?
C47 C42 B1 C54 54.3(3) . . . . ?
C47 C42 B1 C41 -68.1(2) . . . . ?
C47 C46 C45 F9 -179.3(2) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C19 C18 C23 C27 -180.0(2) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C52 C53 C48 C49 1.0(3) . . . . ?
C52 C53 C48 B1 -166.9(2) . . . . ?
C41 C36 C37 F3 -178.65(19) . . . . ?
C41 C36 C37 C38 1.6(3) . . . . ?
C41 C40 C39 F5 -178.7(2) . . . . ?
C41 C40 C39 C38 2.8(3) . . . . ?
C43 C42 C47 F11 -178.19(18) . . . . ?
C43 C42 C47 C46 3.6(3) . . . . ?
C43 C42 B1 C48 -13.8(3) . . . . ?
C43 C42 B1 C54 -128.5(2) . . . . ?
C43 C42 B1 C41 109.0(2) . . . . ?
C43 C44 C45 F9 179.2(2) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C23 C18 C19 C24 178.4(2) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
C23 C22 C21 C20 0.1(4) . . . . ?
C39 C38 C37 F3 179.38(19) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C39 C40 C41 C36 -2.0(3) . . . . ?
C39 C40 C41 B1 -174.8(2) . . . . ?
C24 C19 C20 C21 -178.2(2) . . . . ?
C11 C6 C7 C12 178.7(2) . . . . ?
C11 C6 C7 C8 2.0(3) . . . . ?
C11 C10 C9 C8 0.4(4) . . . . ?
C15 C11 C10 C9 180.0(2) . . . . ?
C55 C54 B1 C48 64.3(2) . . . . ?
C55 C54 B1 C42 -172.73(19) . . . . ?
C55 C54 B1 C41 -56.8(3) . . . . ?
C20 C19 C24 C25 98.8(3) . . . . ?
C20 C19 C24 C26 -26.7(3) . . . . ?
C30 C35 C34 C33 -0.1(3) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C35 C30 C31 C32 0.2(4) . . . . ?
C35 C34 C33 C32 0.2(4) . . . . ?
C7 C6 C11 C15 178.8(2) . . . . ?
C7 C6 C11 C10 -2.0(3) . . . . ?
C27 C23 C22 C21 180.0(2) . . . . ?
C10 C11 C15 C16 113.1(2) . . . . ?
C10 C11 C15 C17 -11.8(3) . . . . ?
C10 C9 C8 C7 -0.4(4) . . . . ?
C22 C23 C27 C28 -52.3(3) . . . . ?
C22 C23 C27 C29 70.9(3) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C12 C7 C8 C9 -177.6(2) . . . . ?
C8 C7 C12 C14 66.4(3) . . . . ?
C8 C7 C12 C13 -56.6(3) . . . . ?
B1 C48 C49 F12 -14.5(3) . . . . ?
B1 C48 C49 C50 164.8(2) . . . . ?
B1 C42 C47 F11 -0.7(3) . . . . ?
B1 C42 C47 C46 -178.8(2) . . . . ?
B1 C42 C43 F7 -1.1(3) . . . . ?
B1 C42 C43 C44 179.0(2) . . . . ?
B1 C54 C55 F17 7.2(3) . . . . ?
B1 C54 C55 C56 -172.2(2) . . . . ?

_olex2_date_sample_data_collection 2017-02-12
_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_hasj180510a
_database_code_depnum_ccdc_archive 'CCDC 2042839'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H58 Br Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H58 B Br F20 Mg N2'
_chemical_formula_weight         1362.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H58BBrF20MgN2
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'
Br Br -0.6763 1.2805 '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      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                   18.6127(3)
_cell_length_b                   17.9643(2)
_cell_length_c                   18.7424(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.9937(14)
_cell_angle_gamma                90
_cell_volume                     6106.31(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14433
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.2500
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 8 -8 0.1388
2 -8 -8 0.1390
-9 7 5 0.0722
-8 8 -2 0.0993
12 -1 -3 0.0877
11 -3 0 0.0885
-12 3 1 0.0687
10 7 0 0.0973
10 4 3 0.0947
-9 1 -6 0.1136
-10 -4 -2 0.0965
3 11 -1 0.1284
5 10 2 0.1148
-3 -11 2 0.1288
-6 -8 -5 0.1198
-4 2 -10 0.1341
1 -8 8 0.1538
6 -10 -4 0.1152
4 -10 3 0.1259
-6 8 8 0.0917
-4 10 -2 0.1159
4 0 -12 0.1296
11 -2 2 0.0887
12 2 -2 0.0846
9 -6 3 0.1021
-2 -7 10 0.1625

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
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
-2.9996 7.9979 -7.9958 -0.0284 -0.1454 1.0222
1.9972 -7.9977 -7.9902 -0.9159 0.2500 -0.0337
-8.9945 6.9979 4.9894 0.5353 -0.7713 0.3100
-7.9962 7.9978 -2.0039 0.2140 -0.6113 0.7700
11.9937 -0.9996 -2.9909 0.0143 0.9870 -0.1423
10.9946 -2.9991 0.0063 0.0427 0.8729 -0.4197
-11.9940 2.9990 0.9923 -0.0058 -0.9638 0.3814
9.9956 6.9982 0.0038 0.6415 0.7945 0.1934
9.9960 3.9990 3.0017 0.6288 0.7597 -0.1652
-8.9968 0.9997 -5.9994 -0.4713 -0.6454 0.6199
-9.9958 -3.9990 -2.0026 -0.5711 -0.7712 0.1048
2.9989 10.9971 -0.9997 0.6862 0.2507 0.6445
4.9984 9.9973 1.9989 0.8390 0.3749 0.3601
-2.9987 -10.9971 1.9988 -0.6285 -0.2622 -0.7049
-5.9984 -7.9978 -4.9970 -0.9090 -0.4196 -0.0386
-3.9998 1.9996 -9.9934 -0.5363 -0.2024 0.8105
1.0006 -7.9979 7.9948 -0.0132 -0.0134 -0.9782
5.9960 -9.9972 -3.9913 -0.7258 0.5213 -0.4817
3.9982 -9.9973 3.0013 -0.3634 0.2821 -0.8605
-5.9953 7.9977 7.9881 0.8327 -0.5675 0.1218
-3.9980 9.9973 -2.0022 0.4211 -0.2936 0.8000
3.9959 0.0002 -11.9870 -0.6095 0.4555 0.6368
10.9950 -1.9994 2.0043 0.2201 0.8500 -0.4815
11.9940 1.9996 -1.9923 0.2579 0.9758 -0.0254
8.9960 -5.9983 3.0031 -0.0116 0.6794 -0.7342
-1.9976 -6.9983 9.9912 0.1018 -0.2744 -0.9738

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21763
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.194
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_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 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  31.00   1.00    1.00    --  -41.69  38.00 -30.00   90
  2  ω    -59.00  30.00   1.00    1.00    --  -41.69  38.00-150.00   89
  3  ω     39.00 129.00   1.00    5.00    --  105.04 -30.00 -30.00   90
  4  ω    146.00 172.00   1.00    5.00    --  105.04  15.00  60.00   26
  5  ω     74.00 177.00   1.00    5.00    --  105.04  77.00 120.00  103
  6  ω     66.00 143.00   1.00    5.00    --  105.04  15.00  60.00   77
  7  ω     34.00 129.00   1.00    5.00    --  105.04 -45.00 120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207596000
_diffrn_orient_matrix_UB_12      0.0619902000
_diffrn_orient_matrix_UB_13      0.0577645000
_diffrn_orient_matrix_UB_21      0.0794281000
_diffrn_orient_matrix_UB_22      0.0000916000
_diffrn_orient_matrix_UB_23      -0.0115206000
_diffrn_orient_matrix_UB_31      -0.0220183000
_diffrn_orient_matrix_UB_32      0.0591124000
_diffrn_orient_matrix_UB_33      -0.0604596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                10944
_reflns_number_total             11715
_reflns_odcompleteness_completeness 99.01
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.026
_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)+(0.0352P)²+3.0214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0751
_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:
 C18(H18), C21(H21), C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c),
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c)
;
_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
Br1 Br 0.80253(2) 0.40069(2) 0.68717(2) 0.02472(5) Uani 1 1 d . . . . .
Mg1 Mg 0.73780(3) 0.51823(3) 0.71651(3) 0.02587(12) Uani 1 1 d . . . . .
N1 N 0.71014(7) 0.59456(7) 0.64062(6) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.66997(6) 0.54482(6) 0.77843(6) 0.0157(2) Uani 1 1 d . . . . .
C1 C 0.63803(9) 0.71114(8) 0.58770(8) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.67572(11) 0.71145(9) 0.52266(9) 0.0321(4) Uani 1 1 d . . . . .
H2A H 0.728256 0.712400 0.540569 0.048 Uiso 1 1 calc R U . . .
H2B H 0.660469 0.754705 0.493038 0.048 Uiso 1 1 calc R U . . .
H2C H 0.661964 0.667454 0.493746 0.048 Uiso 1 1 calc R U . . .
C3 C 0.65858(12) 0.78546(9) 0.62864(10) 0.0343(4) Uani 1 1 d . . . . .
H3A H 0.633174 0.789386 0.667742 0.051 Uiso 1 1 calc R U . . .
H3B H 0.644524 0.826151 0.595217 0.051 Uiso 1 1 calc R U . . .
H3C H 0.710828 0.787026 0.648409 0.051 Uiso 1 1 calc R U . . .
C4 C 0.55428(10) 0.70905(11) 0.55555(10) 0.0359(4) Uani 1 1 d . . . . .
H4A H 0.541045 0.661894 0.532187 0.054 Uiso 1 1 calc R U . . .
H4B H 0.540981 0.748268 0.520247 0.054 Uiso 1 1 calc R U . . .
H4C H 0.528622 0.715699 0.594160 0.054 Uiso 1 1 calc R U . . .
C5 C 0.66005(8) 0.64663(8) 0.64376(7) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.62320(8) 0.64879(8) 0.70187(8) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.589774 0.687870 0.697960 0.023 Uiso 1 1 calc R U . . .
C7 C 0.62616(7) 0.60440(8) 0.76464(8) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.57245(8) 0.63002(8) 0.81266(8) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.58249(11) 0.71394(9) 0.82853(9) 0.0329(4) Uani 1 1 d . . . . .
H9A H 0.633154 0.723955 0.851175 0.049 Uiso 1 1 calc R U . . .
H9B H 0.551792 0.728959 0.860842 0.049 Uiso 1 1 calc R U . . .
H9C H 0.568797 0.741230 0.783478 0.049 Uiso 1 1 calc R U . . .
C10 C 0.49374(9) 0.61485(12) 0.76846(10) 0.0359(4) Uani 1 1 d . . . . .
H10A H 0.485197 0.642191 0.723325 0.054 Uiso 1 1 calc R U . . .
H10B H 0.458946 0.630311 0.796338 0.054 Uiso 1 1 calc R U . . .
H10C H 0.487894 0.562589 0.758102 0.054 Uiso 1 1 calc R U . . .
C11 C 0.58117(8) 0.59253(9) 0.88775(8) 0.0229(3) Uani 1 1 d . . . . .
H11A H 0.571699 0.540165 0.881160 0.034 Uiso 1 1 calc R U . . .
H11B H 0.546774 0.613979 0.913130 0.034 Uiso 1 1 calc R U . . .
H11C H 0.630499 0.600022 0.915905 0.034 Uiso 1 1 calc R U . . .
C12 C 0.74767(8) 0.57889(8) 0.58307(8) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.71314(8) 0.53204(8) 0.52497(8) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.75479(9) 0.50770(9) 0.47639(8) 0.0249(3) Uani 1 1 d . . . . .
H14 H 0.733143 0.476835 0.437668 0.030 Uiso 1 1 calc R U . . .
C15 C 0.82795(9) 0.52859(10) 0.48461(9) 0.0294(3) Uani 1 1 d . . . . .
H15 H 0.854756 0.511688 0.451524 0.035 Uiso 1 1 calc R U . . .
C16 C 0.86110(9) 0.57435(10) 0.54170(9) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.910111 0.588215 0.546599 0.032 Uiso 1 1 calc R U . . .
C17 C 0.82198(8) 0.60010(8) 0.59219(8) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.63293(8) 0.50854(8) 0.51590(8) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.607653 0.548045 0.536750 0.025 Uiso 1 1 calc R U . . .
C19 C 0.59238(9) 0.49855(11) 0.43575(9) 0.0332(4) Uani 1 1 d . . . . .
H19A H 0.597730 0.542826 0.408736 0.050 Uiso 1 1 calc R U . . .
H19B H 0.541021 0.489585 0.433233 0.050 Uiso 1 1 calc R U . . .
H19C H 0.612980 0.456984 0.415077 0.050 Uiso 1 1 calc R U . . .
C20 C 0.62662(9) 0.43696(10) 0.55839(10) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.656268 0.398763 0.543550 0.047 Uiso 1 1 calc R U . . .
H20B H 0.576082 0.421128 0.548366 0.047 Uiso 1 1 calc R U . . .
H20C H 0.643567 0.446094 0.609903 0.047 Uiso 1 1 calc R U . . .
C21 C 0.86100(9) 0.64819(9) 0.65602(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.824587 0.663615 0.683587 0.032 Uiso 1 1 calc R U . . .
C22 C 0.89521(14) 0.71830(12) 0.63140(12) 0.0515(6) Uani 1 1 d . . . . .
H22A H 0.931026 0.704425 0.604102 0.077 Uiso 1 1 calc R U . . .
H22B H 0.918786 0.746686 0.673585 0.077 Uiso 1 1 calc R U . . .
H22C H 0.857318 0.747809 0.601062 0.077 Uiso 1 1 calc R U . . .
C23 C 0.92092(9) 0.60279(11) 0.70742(9) 0.0341(4) Uani 1 1 d . . . . .
H23A H 0.899517 0.558435 0.722322 0.051 Uiso 1 1 calc R U . . .
H23B H 0.942065 0.632045 0.749800 0.051 Uiso 1 1 calc R U . . .
H23C H 0.958668 0.589471 0.682282 0.051 Uiso 1 1 calc R U . . .
C24 C 0.68184(7) 0.49655(8) 0.84125(7) 0.0158(3) Uani 1 1 d . . . . .
C25 C 0.73974(7) 0.51374(8) 0.90178(8) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.75731(8) 0.46247(9) 0.95873(8) 0.0214(3) Uani 1 1 d . . . . .
H26 H 0.794731 0.473382 0.999353 0.026 Uiso 1 1 calc R U . . .
C27 C 0.71986(8) 0.39533(9) 0.95585(9) 0.0241(3) Uani 1 1 d . . . . .
H27 H 0.732757 0.361277 0.993955 0.029 Uiso 1 1 calc R U . . .
C28 C 0.66317(8) 0.37915(8) 0.89602(9) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.638185 0.334154 0.894597 0.027 Uiso 1 1 calc R U . . .
C29 C 0.64289(8) 0.42902(8) 0.83793(8) 0.0187(3) Uani 1 1 d . . . . .
C30 C 0.78158(8) 0.58691(8) 0.90423(8) 0.0211(3) Uani 1 1 d . . . . .
H30 H 0.747948 0.623662 0.875889 0.025 Uiso 1 1 calc R U . . .
C31 C 0.80898(10) 0.61781(10) 0.98137(9) 0.0332(4) Uani 1 1 d . . . . .
H31A H 0.768972 0.619043 1.005964 0.050 Uiso 1 1 calc R U . . .
H31B H 0.827601 0.667307 0.978588 0.050 Uiso 1 1 calc R U . . .
H31C H 0.847596 0.586537 1.008119 0.050 Uiso 1 1 calc R U . . .
C32 C 0.84697(10) 0.57788(11) 0.86790(11) 0.0367(4) Uani 1 1 d . . . . .
H32A H 0.882133 0.544069 0.896136 0.055 Uiso 1 1 calc R U . . .
H32B H 0.869915 0.625398 0.865484 0.055 Uiso 1 1 calc R U . . .
H32C H 0.829881 0.558528 0.819295 0.055 Uiso 1 1 calc R U . . .
C33 C 0.57878(8) 0.40989(8) 0.77445(9) 0.0233(3) Uani 1 1 d . . . . .
H33 H 0.569891 0.452747 0.741279 0.028 Uiso 1 1 calc R U . . .
C34 C 0.50768(9) 0.39444(10) 0.80054(11) 0.0327(4) Uani 1 1 d . . . . .
H34A H 0.513836 0.350230 0.830069 0.049 Uiso 1 1 calc R U . . .
H34B H 0.467506 0.387604 0.758871 0.049 Uiso 1 1 calc R U . . .
H34C H 0.497253 0.435831 0.829003 0.049 Uiso 1 1 calc R U . . .
C35 C 0.59750(10) 0.34277(9) 0.73133(10) 0.0306(3) Uani 1 1 d . . . . .
H35A H 0.641894 0.352804 0.715052 0.046 Uiso 1 1 calc R U . . .
H35B H 0.557771 0.333948 0.689682 0.046 Uiso 1 1 calc R U . . .
H35C H 0.604545 0.299571 0.762270 0.046 Uiso 1 1 calc R U . . .
C36 C 0.87247(8) 0.39102(8) 0.78038(8) 0.0205(3) Uani 1 1 d . . . . .
C37 C 0.94560(8) 0.40518(8) 0.78084(9) 0.0229(3) Uani 1 1 d . . . . .
H37 H 0.960167 0.420559 0.738858 0.027 Uiso 1 1 calc R U . . .
C38 C 0.99625(8) 0.39537(9) 0.84685(9) 0.0265(3) Uani 1 1 d . . . . .
H38 H 1.046047 0.404313 0.849791 0.032 Uiso 1 1 calc R U . . .
C39 C 0.97258(9) 0.37210(10) 0.90884(9) 0.0283(3) Uani 1 1 d . . . . .
H39 H 1.006862 0.365527 0.952858 0.034 Uiso 1 1 calc R U . . .
C40 C 0.89966(9) 0.35889(9) 0.90557(9) 0.0264(3) Uani 1 1 d . . . . .
H40 H 0.884875 0.343567 0.947460 0.032 Uiso 1 1 calc R U . . .
C41 C 0.84694(8) 0.36808(8) 0.84010(9) 0.0230(3) Uani 1 1 d . . . . .
H41 H 0.797135 0.359130 0.837122 0.028 Uiso 1 1 calc R U . . .
F1 F 0.27796(5) 0.72317(5) 0.80577(5) 0.02347(18) Uani 1 1 d . . . . .
F2 F 0.38822(5) 0.74993(5) 0.92106(5) 0.0306(2) Uani 1 1 d . . . . .
F3 F 0.45868(5) 0.63523(6) 1.00330(5) 0.0306(2) Uani 1 1 d . . . . .
F4 F 0.41648(5) 0.49274(6) 0.96563(5) 0.0307(2) Uani 1 1 d . . . . .
F5 F 0.30737(5) 0.46420(5) 0.85342(5) 0.02493(18) Uani 1 1 d . . . . .
F6 F 0.08469(5) 0.60561(6) 0.63667(5) 0.0328(2) Uani 1 1 d . . . . .
F7 F 0.07722(6) 0.66795(8) 0.50665(6) 0.0468(3) Uani 1 1 d . . . . .
F8 F 0.20180(7) 0.71923(6) 0.46889(5) 0.0421(3) Uani 1 1 d . . . . .
F9 F 0.33360(6) 0.70716(5) 0.56705(5) 0.0310(2) Uani 1 1 d . . . . .
F10 F 0.34149(5) 0.65265(5) 0.69931(5) 0.02343(18) Uani 1 1 d . . . . .
F11 F 0.15670(5) 0.49602(5) 0.86269(5) 0.02173(17) Uani 1 1 d . . . . .
F12 F 0.06192(5) 0.54277(5) 0.94092(5) 0.02492(18) Uani 1 1 d . . . . .
F13 F 0.00729(5) 0.68439(6) 0.92416(5) 0.0278(2) Uani 1 1 d . . . . .
F14 F 0.04708(5) 0.77560(6) 0.82357(6) 0.0335(2) Uani 1 1 d . . . . .
F15 F 0.13133(5) 0.72764(5) 0.73822(5) 0.0275(2) Uani 1 1 d . . . . .
F16 F 0.32962(4) 0.49656(5) 0.71216(5) 0.02270(18) Uani 1 1 d . . . . .
F17 F 0.32607(6) 0.35927(6) 0.65993(6) 0.0380(2) Uani 1 1 d . . . . .
F18 F 0.20053(8) 0.27650(7) 0.64014(9) 0.0602(4) Uani 1 1 d . . . . .
F19 F 0.07760(7) 0.33807(8) 0.67218(9) 0.0613(4) Uani 1 1 d . . . . .
F20 F 0.07838(5) 0.47579(6) 0.72249(5) 0.0308(2) Uani 1 1 d . . . . .
C42 C 0.28752(7) 0.59218(8) 0.82027(8) 0.0166(3) Uani 1 1 d . . . . .
C43 C 0.31169(8) 0.66365(8) 0.84300(8) 0.0181(3) Uani 1 1 d . . . . .
C44 C 0.36830(8) 0.67927(9) 0.90259(8) 0.0216(3) Uani 1 1 d . . . . .
C45 C 0.40444(8) 0.62147(9) 0.94426(8) 0.0221(3) Uani 1 1 d . . . . .
C46 C 0.38299(8) 0.54970(9) 0.92526(8) 0.0219(3) Uani 1 1 d . . . . .
C47 C 0.32546(8) 0.53656(8) 0.86515(8) 0.0184(3) Uani 1 1 d . . . . .
C48 C 0.21295(8) 0.62680(8) 0.67677(8) 0.0183(3) Uani 1 1 d . . . . .
C49 C 0.14804(8) 0.63264(9) 0.62316(9) 0.0248(3) Uani 1 1 d . . . . .
C50 C 0.14252(10) 0.66415(10) 0.55484(9) 0.0310(4) Uani 1 1 d . . . . .
C51 C 0.20502(10) 0.69013(9) 0.53577(9) 0.0300(3) Uani 1 1 d . . . . .
C52 C 0.27123(9) 0.68508(8) 0.58579(9) 0.0243(3) Uani 1 1 d . . . . .
C53 C 0.27384(8) 0.65483(8) 0.65456(8) 0.0196(3) Uani 1 1 d . . . . .
C54 C 0.14831(7) 0.60790(8) 0.79434(8) 0.0174(3) Uani 1 1 d . . . . .
C55 C 0.12817(7) 0.56512(8) 0.84849(8) 0.0179(3) Uani 1 1 d . . . . .
C56 C 0.08058(8) 0.58847(8) 0.89112(8) 0.0192(3) Uani 1 1 d . . . . .
C57 C 0.05290(8) 0.65992(9) 0.88309(8) 0.0210(3) Uani 1 1 d . . . . .
C58 C 0.07234(8) 0.70568(9) 0.83165(9) 0.0225(3) Uani 1 1 d . . . . .
C59 C 0.11765(8) 0.67888(8) 0.78820(8) 0.0205(3) Uani 1 1 d . . . . .
C60 C 0.20561(8) 0.49351(8) 0.72340(8) 0.0186(3) Uani 1 1 d . . . . .
C61 C 0.26528(8) 0.45910(8) 0.70415(8) 0.0205(3) Uani 1 1 d . . . . .
C62 C 0.26547(9) 0.38788(9) 0.67715(10) 0.0281(3) Uani 1 1 d . . . . .
C63 C 0.20197(11) 0.34610(10) 0.66672(11) 0.0385(4) Uani 1 1 d . . . . .
C64 C 0.14027(10) 0.37756(11) 0.68293(11) 0.0377(4) Uani 1 1 d . . . . .
C65 C 0.14264(9) 0.44955(9) 0.70955(9) 0.0255(3) Uani 1 1 d . . . . .
B1 B 0.21336(8) 0.58017(9) 0.75321(8) 0.0161(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mg1 2.5515(5) . ?
Br1 C36 1.9375(15) . ?
Mg1 N1 1.9594(13) . ?
Mg1 N2 1.9564(12) . ?
N1 C5 1.3313(19) . ?
N1 C12 1.4386(18) . ?
N2 C7 1.3352(18) . ?
N2 C24 1.4388(17) . ?
C1 C2 1.537(2) . ?
C1 C3 1.545(2) . ?
C1 C4 1.540(2) . ?
C1 C5 1.5561(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.412(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.412(2) . ?
C7 C8 1.5576(19) . ?
C8 C9 1.540(2) . ?
C8 C10 1.537(2) . ?
C8 C11 1.535(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.411(2) . ?
C12 C17 1.407(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.524(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(2) . ?
C17 C21 1.521(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(2) . ?
C18 C20 1.531(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.529(2) . ?
C21 C23 1.534(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.412(2) . ?
C24 C29 1.407(2) . ?
C25 C26 1.392(2) . ?
C25 C30 1.523(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(2) . ?
C29 C33 1.523(2) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(2) . ?
C30 C32 1.531(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.536(2) . ?
C33 C35 1.535(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.383(2) . ?
C36 C41 1.374(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(2) . ?
C41 H41 0.9300 . ?
F1 C43 1.3517(17) . ?
F2 C44 1.3457(18) . ?
F3 C45 1.3426(17) . ?
F4 C46 1.3402(18) . ?
F5 C47 1.3483(17) . ?
F6 C49 1.3508(19) . ?
F7 C50 1.343(2) . ?
F8 C51 1.3470(18) . ?
F9 C52 1.3462(18) . ?
F10 C53 1.3473(17) . ?
F11 C55 1.3528(17) . ?
F12 C56 1.3459(17) . ?
F13 C57 1.3417(17) . ?
F14 C58 1.3378(18) . ?
F15 C59 1.3481(17) . ?
F16 C61 1.3522(17) . ?
F17 C62 1.3433(19) . ?
F18 C63 1.344(2) . ?
F19 C64 1.341(2) . ?
F20 C65 1.3572(18) . ?
C42 C43 1.395(2) . ?
C42 C47 1.392(2) . ?
C42 B1 1.659(2) . ?
C43 C44 1.381(2) . ?
C44 C45 1.380(2) . ?
C45 C46 1.373(2) . ?
C46 C47 1.389(2) . ?
C48 C49 1.391(2) . ?
C48 C53 1.387(2) . ?
C48 B1 1.658(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.373(3) . ?
C51 C52 1.373(3) . ?
C52 C53 1.390(2) . ?
C54 C55 1.390(2) . ?
C54 C59 1.391(2) . ?
C54 B1 1.652(2) . ?
C55 C56 1.385(2) . ?
C56 C57 1.379(2) . ?
C57 C58 1.376(2) . ?
C58 C59 1.384(2) . ?
C60 C61 1.388(2) . ?
C60 C65 1.388(2) . ?
C60 B1 1.650(2) . ?
C61 C62 1.376(2) . ?
C62 C63 1.376(3) . ?
C63 C64 1.374(3) . ?
C64 C65 1.383(2) . ?

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
C36 Br1 Mg1 97.70(4) . . ?
N1 Mg1 Br1 118.84(4) . . ?
N2 Mg1 Br1 136.78(4) . . ?
N2 Mg1 N1 99.24(5) . . ?
C5 N1 Mg1 122.13(10) . . ?
C5 N1 C12 129.32(12) . . ?
C12 N1 Mg1 108.35(9) . . ?
C7 N2 Mg1 121.89(10) . . ?
C7 N2 C24 128.05(12) . . ?
C24 N2 Mg1 109.72(8) . . ?
C2 C1 C3 106.54(14) . . ?
C2 C1 C4 106.97(14) . . ?
C2 C1 C5 116.13(13) . . ?
C3 C1 C5 108.07(12) . . ?
C4 C1 C3 109.34(14) . . ?
C4 C1 C5 109.62(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C1 125.04(13) . . ?
N1 C5 C6 121.32(13) . . ?
C6 C5 C1 113.61(12) . . ?
C5 C6 H6 113.1 . . ?
C7 C6 C5 133.82(13) . . ?
C7 C6 H6 113.1 . . ?
N2 C7 C6 121.46(13) . . ?
N2 C7 C8 124.63(12) . . ?
C6 C7 C8 113.87(12) . . ?
C9 C8 C7 109.58(12) . . ?
C10 C8 C7 107.10(12) . . ?
C10 C8 C9 109.71(14) . . ?
C11 C8 C7 116.79(12) . . ?
C11 C8 C9 105.61(12) . . ?
C11 C8 C10 107.94(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 118.78(12) . . ?
C17 C12 N1 119.05(13) . . ?
C17 C12 C13 121.31(13) . . ?
C12 C13 C18 121.07(13) . . ?
C14 C13 C12 117.89(13) . . ?
C14 C13 C18 121.04(13) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.29(15) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.82(14) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C21 122.11(14) . . ?
C16 C17 C12 118.42(14) . . ?
C16 C17 C21 119.45(14) . . ?
C13 C18 H18 107.5 . . ?
C13 C18 C19 113.34(13) . . ?
C13 C18 C20 111.25(12) . . ?
C19 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C20 C18 C19 109.46(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.1 . . ?
C17 C21 C22 112.84(14) . . ?
C17 C21 C23 110.05(14) . . ?
C22 C21 H21 108.1 . . ?
C22 C21 C23 109.52(15) . . ?
C23 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 118.34(12) . . ?
C29 C24 N2 120.03(12) . . ?
C29 C24 C25 121.11(13) . . ?
C24 C25 C30 120.37(13) . . ?
C26 C25 C24 118.46(13) . . ?
C26 C25 C30 121.16(13) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.05(14) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.84(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.32(14) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C33 122.31(13) . . ?
C28 C29 C24 118.20(14) . . ?
C28 C29 C33 119.47(13) . . ?
C25 C30 H30 107.8 . . ?
C25 C30 C31 113.72(13) . . ?
C25 C30 C32 110.33(13) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 109.29(14) . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 108.0 . . ?
C29 C33 C34 111.83(13) . . ?
C29 C33 C35 110.98(13) . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C35 C33 C34 109.86(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 Br1 116.74(11) . . ?
C41 C36 Br1 118.43(11) . . ?
C41 C36 C37 124.77(14) . . ?
C36 C37 H37 121.5 . . ?
C36 C37 C38 116.91(14) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.12(14) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.74(15) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.88(15) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 116.58(14) . . ?
C36 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C43 C42 B1 120.49(12) . . ?
C47 C42 C43 113.02(13) . . ?
C47 C42 B1 125.96(12) . . ?
F1 C43 C42 119.33(12) . . ?
F1 C43 C44 115.98(13) . . ?
C44 C43 C42 124.68(14) . . ?
F2 C44 C43 121.04(14) . . ?
F2 C44 C45 119.55(13) . . ?
C45 C44 C43 119.41(14) . . ?
F3 C45 C44 120.57(14) . . ?
F3 C45 C46 120.50(14) . . ?
C46 C45 C44 118.92(13) . . ?
F4 C46 C45 119.97(13) . . ?
F4 C46 C47 120.27(14) . . ?
C45 C46 C47 119.75(14) . . ?
F5 C47 C42 121.29(12) . . ?
F5 C47 C46 114.51(13) . . ?
C46 C47 C42 124.20(14) . . ?
C49 C48 B1 119.79(13) . . ?
C53 C48 C49 113.05(13) . . ?
C53 C48 B1 126.69(13) . . ?
F6 C49 C48 119.38(14) . . ?
F6 C49 C50 115.75(14) . . ?
C50 C49 C48 124.87(15) . . ?
F7 C50 C49 120.75(16) . . ?
F7 C50 C51 119.94(15) . . ?
C51 C50 C49 119.29(15) . . ?
F8 C51 C50 120.74(16) . . ?
F8 C51 C52 120.41(16) . . ?
C50 C51 C52 118.85(15) . . ?
F9 C52 C51 119.77(14) . . ?
F9 C52 C53 120.32(15) . . ?
C51 C52 C53 119.87(15) . . ?
F10 C53 C48 121.00(13) . . ?
F10 C53 C52 114.94(13) . . ?
C48 C53 C52 124.04(14) . . ?
C55 C54 C59 113.22(13) . . ?
C55 C54 B1 121.35(12) . . ?
C59 C54 B1 124.61(13) . . ?
F11 C55 C54 119.51(12) . . ?
F11 C55 C56 116.00(13) . . ?
C56 C55 C54 124.49(14) . . ?
F12 C56 C55 120.90(13) . . ?
F12 C56 C57 119.69(13) . . ?
C57 C56 C55 119.40(13) . . ?
F13 C57 C56 120.76(13) . . ?
F13 C57 C58 120.42(14) . . ?
C58 C57 C56 118.82(13) . . ?
F14 C58 C57 119.94(13) . . ?
F14 C58 C59 120.35(14) . . ?
C57 C58 C59 119.71(14) . . ?
F15 C59 C54 121.00(13) . . ?
F15 C59 C58 114.72(13) . . ?
C58 C59 C54 124.27(14) . . ?
C61 C60 C65 112.92(14) . . ?
C61 C60 B1 119.62(12) . . ?
C65 C60 B1 127.30(13) . . ?
F16 C61 C60 119.34(13) . . ?
F16 C61 C62 115.35(13) . . ?
C62 C61 C60 125.31(14) . . ?
F17 C62 C61 121.05(15) . . ?
F17 C62 C63 119.85(15) . . ?
C61 C62 C63 119.09(15) . . ?
F18 C63 C62 120.33(17) . . ?
F18 C63 C64 121.10(17) . . ?
C64 C63 C62 118.56(16) . . ?
F19 C64 C63 119.43(17) . . ?
F19 C64 C65 120.32(17) . . ?
C63 C64 C65 120.25(15) . . ?
F20 C65 C60 120.66(14) . . ?
F20 C65 C64 115.54(14) . . ?
C64 C65 C60 123.80(15) . . ?
C48 B1 C42 115.49(11) . . ?
C54 B1 C42 100.35(11) . . ?
C54 B1 C48 112.93(11) . . ?
C60 B1 C42 111.96(11) . . ?
C60 B1 C48 101.60(11) . . ?
C60 B1 C54 115.17(11) . . ?

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
Br1 C36 C37 C38 -177.45(11) . . . . ?
Br1 C36 C41 C40 177.45(11) . . . . ?
Mg1 N1 C5 C1 176.89(11) . . . . ?
Mg1 N1 C5 C6 -1.00(19) . . . . ?
Mg1 N1 C12 C13 89.38(13) . . . . ?
Mg1 N1 C12 C17 -80.13(14) . . . . ?
Mg1 N2 C7 C6 4.02(18) . . . . ?
Mg1 N2 C7 C8 -178.31(10) . . . . ?
Mg1 N2 C24 C25 82.51(13) . . . . ?
Mg1 N2 C24 C29 -89.24(13) . . . . ?
N1 C5 C6 C7 -0.3(3) . . . . ?
N1 C12 C13 C14 -169.71(13) . . . . ?
N1 C12 C13 C18 10.0(2) . . . . ?
N1 C12 C17 C16 169.96(13) . . . . ?
N1 C12 C17 C21 -8.5(2) . . . . ?
N2 C7 C8 C9 131.61(14) . . . . ?
N2 C7 C8 C10 -109.45(16) . . . . ?
N2 C7 C8 C11 11.6(2) . . . . ?
N2 C24 C25 C26 -172.12(12) . . . . ?
N2 C24 C25 C30 7.99(19) . . . . ?
N2 C24 C29 C28 171.27(12) . . . . ?
N2 C24 C29 C33 -10.28(19) . . . . ?
C1 C5 C6 C7 -178.43(15) . . . . ?
C2 C1 C5 N1 2.6(2) . . . . ?
C2 C1 C5 C6 -179.42(14) . . . . ?
C3 C1 C5 N1 -117.02(16) . . . . ?
C3 C1 C5 C6 61.01(17) . . . . ?
C4 C1 C5 N1 123.89(16) . . . . ?
C4 C1 C5 C6 -58.08(17) . . . . ?
C5 N1 C12 C13 -85.44(19) . . . . ?
C5 N1 C12 C17 105.05(17) . . . . ?
C5 C6 C7 N2 -1.4(3) . . . . ?
C5 C6 C7 C8 -179.33(15) . . . . ?
C6 C7 C8 C9 -50.57(16) . . . . ?
C6 C7 C8 C10 68.38(17) . . . . ?
C6 C7 C8 C11 -170.53(13) . . . . ?
C7 N2 C24 C25 -90.84(17) . . . . ?
C7 N2 C24 C29 97.41(17) . . . . ?
C12 N1 C5 C1 -8.9(2) . . . . ?
C12 N1 C5 C6 173.19(14) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C13 C18 C19 147.06(15) . . . . ?
C12 C13 C18 C20 -89.09(17) . . . . ?
C12 C17 C21 C22 -124.73(18) . . . . ?
C12 C17 C21 C23 112.61(16) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C12 C17 C21 -177.70(13) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C13 C18 C19 -33.2(2) . . . . ?
C14 C13 C18 C20 90.62(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 -0.6(2) . . . . ?
C15 C16 C17 C21 177.82(15) . . . . ?
C16 C17 C21 C22 56.9(2) . . . . ?
C16 C17 C21 C23 -65.79(19) . . . . ?
C17 C12 C13 C14 -0.4(2) . . . . ?
C17 C12 C13 C18 179.28(13) . . . . ?
C18 C13 C14 C15 -179.65(15) . . . . ?
C24 N2 C7 C6 176.65(13) . . . . ?
C24 N2 C7 C8 -5.7(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C24 C25 C30 C31 147.98(14) . . . . ?
C24 C25 C30 C32 -88.82(17) . . . . ?
C24 C29 C33 C34 -121.94(15) . . . . ?
C24 C29 C33 C35 115.00(15) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C25 C24 C29 C33 178.21(13) . . . . ?
C25 C26 C27 C28 -1.1(2) . . . . ?
C26 C25 C30 C31 -31.91(19) . . . . ?
C26 C25 C30 C32 91.29(17) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 C24 0.3(2) . . . . ?
C27 C28 C29 C33 -178.17(13) . . . . ?
C28 C29 C33 C34 56.49(18) . . . . ?
C28 C29 C33 C35 -66.56(17) . . . . ?
C29 C24 C25 C26 -0.5(2) . . . . ?
C29 C24 C25 C30 179.65(12) . . . . ?
C30 C25 C26 C27 -178.99(13) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C37 C36 C41 C40 0.1(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C36 -0.2(2) . . . . ?
C41 C36 C37 C38 -0.1(2) . . . . ?
F1 C43 C44 F2 -0.60(19) . . . . ?
F1 C43 C44 C45 178.70(12) . . . . ?
F2 C44 C45 F3 0.6(2) . . . . ?
F2 C44 C45 C46 179.28(13) . . . . ?
F3 C45 C46 F4 -0.3(2) . . . . ?
F3 C45 C46 C47 178.28(13) . . . . ?
F4 C46 C47 F5 0.98(19) . . . . ?
F4 C46 C47 C42 179.93(13) . . . . ?
F6 C49 C50 F7 1.1(2) . . . . ?
F6 C49 C50 C51 -177.34(15) . . . . ?
F7 C50 C51 F8 -0.3(3) . . . . ?
F7 C50 C51 C52 -179.48(16) . . . . ?
F8 C51 C52 F9 -2.1(2) . . . . ?
F8 C51 C52 C53 -179.88(14) . . . . ?
F9 C52 C53 F10 2.4(2) . . . . ?
F9 C52 C53 C48 -176.13(13) . . . . ?
F11 C55 C56 F12 -3.06(19) . . . . ?
F11 C55 C56 C57 175.94(12) . . . . ?
F12 C56 C57 F13 -0.3(2) . . . . ?
F12 C56 C57 C58 -179.71(13) . . . . ?
F13 C57 C58 F14 1.6(2) . . . . ?
F13 C57 C58 C59 -178.05(13) . . . . ?
F14 C58 C59 F15 -1.5(2) . . . . ?
F14 C58 C59 C54 177.87(14) . . . . ?
F16 C61 C62 F17 -0.5(2) . . . . ?
F16 C61 C62 C63 -179.44(16) . . . . ?
F17 C62 C63 F18 0.7(3) . . . . ?
F17 C62 C63 C64 -178.24(18) . . . . ?
F18 C63 C64 F19 0.1(3) . . . . ?
F18 C63 C64 C65 -179.34(19) . . . . ?
F19 C64 C65 F20 -0.7(3) . . . . ?
F19 C64 C65 C60 178.78(17) . . . . ?
C42 C43 C44 F2 -179.84(13) . . . . ?
C42 C43 C44 C45 -0.5(2) . . . . ?
C43 C42 C47 F5 177.07(12) . . . . ?
C43 C42 C47 C46 -1.8(2) . . . . ?
C43 C42 B1 C48 51.82(17) . . . . ?
C43 C42 B1 C54 -69.90(15) . . . . ?
C43 C42 B1 C60 167.44(12) . . . . ?
C43 C44 C45 F3 -178.68(12) . . . . ?
C43 C44 C45 C46 0.0(2) . . . . ?
C44 C45 C46 F4 -178.91(13) . . . . ?
C44 C45 C46 C47 -0.4(2) . . . . ?
C45 C46 C47 F5 -177.55(12) . . . . ?
C45 C46 C47 C42 1.4(2) . . . . ?
C47 C42 C43 F1 -177.84(12) . . . . ?
C47 C42 C43 C44 1.4(2) . . . . ?
C47 C42 B1 C48 -137.10(14) . . . . ?
C47 C42 B1 C54 101.18(15) . . . . ?
C47 C42 B1 C60 -21.48(19) . . . . ?
C48 C49 C50 F7 -179.42(16) . . . . ?
C48 C49 C50 C51 2.1(3) . . . . ?
C49 C48 C53 F10 -179.01(13) . . . . ?
C49 C48 C53 C52 -0.6(2) . . . . ?
C49 C48 B1 C42 -167.07(13) . . . . ?
C49 C48 B1 C54 -52.38(18) . . . . ?
C49 C48 B1 C60 71.55(16) . . . . ?
C49 C50 C51 F8 178.13(15) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C51 C52 F9 177.04(15) . . . . ?
C50 C51 C52 C53 -0.7(2) . . . . ?
C51 C52 C53 F10 -179.90(14) . . . . ?
C51 C52 C53 C48 1.6(2) . . . . ?
C53 C48 C49 F6 178.20(14) . . . . ?
C53 C48 C49 C50 -1.3(2) . . . . ?
C53 C48 B1 C42 21.4(2) . . . . ?
C53 C48 B1 C54 136.10(14) . . . . ?
C53 C48 B1 C60 -99.97(16) . . . . ?
C54 C55 C56 F12 177.83(13) . . . . ?
C54 C55 C56 C57 -3.2(2) . . . . ?
C55 C54 C59 F15 -179.83(13) . . . . ?
C55 C54 C59 C58 0.8(2) . . . . ?
C55 C54 B1 C42 -71.99(15) . . . . ?
C55 C54 B1 C48 164.49(12) . . . . ?
C55 C54 B1 C60 48.39(18) . . . . ?
C55 C56 C57 F13 -179.29(13) . . . . ?
C55 C56 C57 C58 1.3(2) . . . . ?
C56 C57 C58 F14 -179.01(13) . . . . ?
C56 C57 C58 C59 1.4(2) . . . . ?
C57 C58 C59 F15 178.07(13) . . . . ?
C57 C58 C59 C54 -2.5(2) . . . . ?
C59 C54 C55 F11 -177.02(12) . . . . ?
C59 C54 C55 C56 2.1(2) . . . . ?
C59 C54 B1 C42 96.91(15) . . . . ?
C59 C54 B1 C48 -26.60(19) . . . . ?
C59 C54 B1 C60 -142.70(14) . . . . ?
C60 C61 C62 F17 179.94(15) . . . . ?
C60 C61 C62 C63 1.0(3) . . . . ?
C61 C60 C65 F20 -177.42(14) . . . . ?
C61 C60 C65 C64 3.2(2) . . . . ?
C61 C60 B1 C42 -50.92(17) . . . . ?
C61 C60 B1 C48 72.88(15) . . . . ?
C61 C60 B1 C54 -164.72(13) . . . . ?
C61 C62 C63 F18 179.73(18) . . . . ?
C61 C62 C63 C64 0.7(3) . . . . ?
C62 C63 C64 F19 179.09(19) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C63 C64 C65 F20 178.81(18) . . . . ?
C63 C64 C65 C60 -1.8(3) . . . . ?
C65 C60 C61 F16 177.62(13) . . . . ?
C65 C60 C61 C62 -2.8(2) . . . . ?
C65 C60 B1 C42 134.03(15) . . . . ?
C65 C60 B1 C48 -102.17(16) . . . . ?
C65 C60 B1 C54 20.2(2) . . . . ?
B1 C42 C43 F1 -5.67(19) . . . . ?
B1 C42 C43 C44 173.55(13) . . . . ?
B1 C42 C47 F5 5.4(2) . . . . ?
B1 C42 C47 C46 -173.46(13) . . . . ?
B1 C48 C49 F6 5.6(2) . . . . ?
B1 C48 C49 C50 -173.90(15) . . . . ?
B1 C48 C53 F10 -7.0(2) . . . . ?
B1 C48 C53 C52 171.39(14) . . . . ?
B1 C54 C55 F11 -6.9(2) . . . . ?
B1 C54 C55 C56 172.13(13) . . . . ?
B1 C54 C59 F15 10.5(2) . . . . ?
B1 C54 C59 C58 -168.89(14) . . . . ?
B1 C60 C61 F16 1.9(2) . . . . ?
B1 C60 C61 C62 -178.53(15) . . . . ?
B1 C60 C65 F20 -2.1(2) . . . . ?
B1 C60 C65 C64 178.49(16) . . . . ?

_olex2_date_sample_data_collection 2018-05-10
_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 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_hasj180109a
_database_code_depnum_ccdc_archive 'CCDC 2042838'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H63 F2 Mg N2, B C24 F20'
_chemical_formula_sum            'C71 H63 B F22 Mg N2'
_chemical_formula_weight         1397.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C71H63BF22MgN2
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      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                   18.37340(10)
_cell_length_b                   18.09830(10)
_cell_length_c                   19.72950(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0610(10)
_cell_angle_gamma                90
_cell_volume                     6495.77(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39682
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6610
_cell_measurement_theta_min      3.3000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -10 -3 0.1180
-9 -6 6 0.0855
-7 -9 1 0.0818
-5 -10 -2 0.0873
-10 -5 4 0.0885
-10 -6 3 0.0886
-9 -8 0 0.0922
10 2 -7 0.0980
9 8 0 0.0796
12 2 -3 0.0803
12 1 -4 0.0860
-11 -4 -1 0.0997
-4 -7 -8 0.1107
-4 -6 -9 0.1120
12 1 0 0.0656
-12 -1 0 0.0928
-11 4 4 0.1236
12 -1 1 0.0605
-2 -5 -11 0.1082
-12 1 4 0.1159
-11 1 -2 0.0955
-12 1 -1 0.0947
3 9 -8 0.0879
6 4 -11 0.1004
-10 7 -2 0.1049
-5 -10 4 0.0821
-6 6 10 0.1424
-5 -9 -5 0.1019
3 0 12 0.1170
-2 11 2 0.0861
1 11 -3 0.0843
-2 8 9 0.1229
-9 7 4 0.1235
0 4 -12 0.0812
-8 -7 7 0.0887
-2 9 9 0.1186
-6 10 3 0.1085
-5 -11 1 0.0737
0 10 6 0.0968
8 7 -8 0.0972
4 11 0 0.0756
3 11 0 0.0750
-1 11 5 0.0927
4 8 -9 0.0914
-4 -9 8 0.1031
8 -8 0 0.1023
2 -2 12 0.1163

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.155
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
5.9882 -9.9975 -3.0007 0.1390 0.6404 0.7575
-8.9957 -5.9904 5.9967 -0.7187 0.5665 -0.3541
-6.9993 -8.9905 0.9966 -0.7630 0.5770 0.1240
-5.0017 -9.9915 -2.0032 -0.7055 0.5383 0.3994
-9.9941 -4.9908 3.9967 -0.8213 0.3937 -0.3030
-9.9947 -5.9904 2.9965 -0.8722 0.4183 -0.2016
-8.9968 -7.9902 -0.0037 -0.9198 0.4358 0.0882
9.9923 1.9922 -6.9973 0.6686 -0.3201 0.6072
8.9968 7.9902 0.0037 0.9198 -0.4358 -0.0882
11.9903 1.9918 -2.9969 0.9259 -0.1135 0.4219
11.9897 0.9922 -3.9971 0.8750 -0.0890 0.5233
-10.9924 -3.9918 -1.0033 -0.9983 0.0860 -0.0723
-4.0005 -6.9949 -8.0023 -0.6972 0.0734 0.6612
-3.9999 -5.9957 -9.0021 -0.6959 -0.0411 0.6795
11.9896 0.9929 0.0029 0.9743 0.0909 0.2838
-11.9896 -0.9929 -0.0029 -0.9743 -0.0909 -0.2838
-10.9874 4.0041 3.9983 -0.6657 -0.2452 -0.7038
11.9883 -1.0056 1.0025 0.9470 0.2749 0.3070
-2.0011 -4.9977 -11.0015 -0.5615 -0.1738 0.8120
-11.9884 1.0065 3.9975 -0.8229 -0.0501 -0.6063
-10.9892 1.0049 -2.0023 -0.8928 -0.3065 -0.2200
-11.9883 1.0056 -1.0025 -0.9470 -0.2749 -0.3070
3.0032 8.9914 -7.9974 0.2731 -0.9452 0.1866
5.9973 3.9924 -10.9978 0.3053 -0.6924 0.6552
-9.9863 7.0007 -2.0008 -0.6574 -0.7101 -0.4420
-5.0018 -9.9904 3.9968 -0.5565 0.8081 0.0402
-5.9909 6.0012 9.9999 -0.0695 -0.0476 -1.0105
-5.0010 -8.9926 -5.0030 -0.7539 0.3339 0.5375
2.9969 0.0005 12.0007 0.5350 0.5797 -0.6371
-1.9912 10.9946 2.0018 0.1784 -0.7014 -0.6307
1.0061 10.9921 -2.9975 0.2913 -0.8861 -0.2500
-1.9933 7.9977 9.0012 0.2739 -0.1781 -0.9252
-8.9874 7.0012 3.9994 -0.4294 -0.4270 -0.7741
0.0029 3.9954 -11.9992 -0.1936 -0.8176 0.5524
-7.9973 -6.9902 6.9967 -0.6409 0.6943 -0.3453
-1.9927 8.9970 9.0014 0.3000 -0.2476 -0.9667
-5.9882 9.9975 3.0007 -0.1390 -0.6404 -0.7575
-5.0024 -10.9903 0.9966 -0.6571 0.7427 0.2613
0.0062 9.9948 6.0021 0.4096 -0.4253 -0.7744
7.9973 6.9900 -7.9967 0.6161 -0.7393 0.4052
4.0033 10.9910 0.0032 0.6029 -0.7111 -0.3483
3.0042 10.9916 0.0030 0.5238 -0.7245 -0.3754
-0.9922 10.9946 5.0020 0.3319 -0.5531 -0.7832
4.0016 7.9913 -8.9974 0.3012 -0.9072 0.3151
-4.0022 -8.9909 7.9972 -0.3521 0.9318 -0.2137
7.9876 -7.9993 0.0001 0.4236 0.6630 0.5490
1.9966 -1.9978 12.0000 0.4038 0.7053 -0.5812

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.670
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  39.00   1.00    2.00    --  -41.15  19.00 120.00  121
  2  ω    -96.00  -2.00   1.00    2.00    --  -41.15 125.00   0.00   94
  3  ω     23.00  97.00   1.00    2.00    --   41.15-125.00-120.00   74
  4  ω     30.00 135.00   1.00    8.00    --  106.54 -30.00 -60.00  105
  5  ω     30.00 135.00   1.00    8.00    --  106.54 -30.00 150.00  105
  6  ω     34.00 136.00   1.00    8.00    --  106.54 -61.00-150.00  102
  7  ω     81.00 178.00   1.00    8.00    --  106.54  45.00 120.00   97
  8  ω   -113.00 -14.00   1.00    2.00    --  -41.15 -54.00 -10.00   99
  9  ω   -117.00  -9.00   1.00    2.00    --  -41.15 -77.00 120.00  108
 10  ω     77.00 178.00   1.00    8.00    --  106.54  61.00 -60.00  101
 11  ω     78.00 178.00   1.00    8.00    --  106.54  30.00  30.00  100
 12  ω     54.00 178.00   1.00    8.00    --  106.54  15.00-120.00  124
 13  ω     33.00 122.00   1.00    8.00    --  106.54-125.00 150.00   89
 14  ω   -114.00 -13.00   1.00    2.00    --  -41.15 -57.00-120.00  101
 15  ω   -114.00 -13.00   1.00    2.00    --  -41.15 -57.00 150.00  101
 16  ω     24.00 109.00   1.00    8.00    --  106.54 -94.00   0.00   85
 17  ω     24.00  57.00   1.00    8.00    --  106.54 -94.00-180.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0791027000
_diffrn_orient_matrix_UB_12      0.0260306000
_diffrn_orient_matrix_UB_13      0.0248223000
_diffrn_orient_matrix_UB_21      0.0133317000
_diffrn_orient_matrix_UB_22      -0.0695677000
_diffrn_orient_matrix_UB_23      0.0449749000
_diffrn_orient_matrix_UB_31      0.0271254000
_diffrn_orient_matrix_UB_32      -0.0415505000
_diffrn_orient_matrix_UB_33      -0.0598635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                12057
_reflns_number_total             12980
_reflns_odcompleteness_completeness 99.98
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12980
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.024
_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)+(0.0385P)²+2.6256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0792
_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. Restrained distances
 C21A-C20 \\sim C22A-C20 \\sim C23A-C20 \\sim C21-C20 \\sim C22-C20 \\sim
C23-C20
 with sigma of 0.02
3. Others
 Sof(C21A)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(C22A)=Sof(H22a)=Sof(H22b)=
 Sof(H22c)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=1-FVAR(1)
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C30(H30), C33(H33)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47)
4.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C31(H31a,H31b,
 H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c),
 C21A(H21a,H21b,H21c), C22A(H22a,H22b,H22c), C23A(H23a,H23b,H23c), C21(H21D,
 H21E,H21F), C22(H22D,H22E,H22F), C23(H23D,H23E,H23F)
;
_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 0.74300(2) 0.50605(2) 0.72774(2) 0.01786(8) Uani 1 1 d . . . . .
F1 F 0.80793(4) 0.42304(4) 0.75620(4) 0.02780(16) Uani 1 1 d . . . . .
F2 F 0.67125(4) 0.43818(4) 0.67318(4) 0.02846(16) Uani 1 1 d . . . . .
N1 N 0.75766(5) 0.59387(5) 0.67193(5) 0.01750(18) Uani 1 1 d . . . . .
N2 N 0.69881(5) 0.54798(5) 0.80559(5) 0.01643(18) Uani 1 1 d . . . . .
C1 C 0.81766(6) 0.59993(7) 0.63230(6) 0.0217(2) Uani 1 1 d . . . . .
C2 C 0.82138(7) 0.55140(8) 0.57701(6) 0.0284(3) Uani 1 1 d . . . . .
C3 C 0.88220(8) 0.55586(10) 0.54197(7) 0.0415(4) Uani 1 1 d . . . . .
H3 H 0.885271 0.523651 0.504451 0.050 Uiso 1 1 calc R U . . .
C4 C 0.93794(8) 0.60605(11) 0.56068(8) 0.0485(4) Uani 1 1 d . . . . .
H4 H 0.978203 0.609161 0.535401 0.058 Uiso 1 1 calc R U . . .
C5 C 0.93498(7) 0.65178(10) 0.61633(7) 0.0386(3) Uani 1 1 d . . . . .
H5 H 0.973977 0.685560 0.629502 0.046 Uiso 1 1 calc R U . . .
C6 C 0.87578(7) 0.64928(7) 0.65357(6) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.87837(7) 0.69415(7) 0.71874(7) 0.0257(2) Uani 1 1 d . . . . .
H7 H 0.826653 0.703465 0.726890 0.031 Uiso 1 1 calc R U . . .
C8 C 0.91638(8) 0.64865(8) 0.77851(7) 0.0343(3) Uani 1 1 d . . . . .
H8A H 0.889641 0.602213 0.781695 0.051 Uiso 1 1 calc R U . . .
H8B H 0.916990 0.676616 0.821116 0.051 Uiso 1 1 calc R U . . .
H8C H 0.966950 0.637883 0.771117 0.051 Uiso 1 1 calc R U . . .
C9 C 0.91676(9) 0.76879(9) 0.71632(10) 0.0477(4) Uani 1 1 d . . . . .
H9A H 0.969000 0.760905 0.713404 0.072 Uiso 1 1 calc R U . . .
H9B H 0.911698 0.796834 0.757896 0.072 Uiso 1 1 calc R U . . .
H9C H 0.894215 0.796515 0.676118 0.072 Uiso 1 1 calc R U . . .
C10 C 0.76238(7) 0.49413(7) 0.55583(6) 0.0285(3) Uani 1 1 d . . . . .
H10 H 0.719301 0.505993 0.579754 0.034 Uiso 1 1 calc R U . . .
C11 C 0.79043(9) 0.41713(8) 0.57943(7) 0.0390(3) Uani 1 1 d . . . . .
H11A H 0.830874 0.402871 0.554621 0.059 Uiso 1 1 calc R U . . .
H11B H 0.750356 0.381219 0.570047 0.059 Uiso 1 1 calc R U . . .
H11C H 0.807954 0.418137 0.628677 0.059 Uiso 1 1 calc R U . . .
C12 C 0.73558(9) 0.49305(8) 0.47872(7) 0.0350(3) Uani 1 1 d . . . . .
H12A H 0.720527 0.542938 0.463326 0.053 Uiso 1 1 calc R U . . .
H12B H 0.693628 0.459369 0.469173 0.053 Uiso 1 1 calc R U . . .
H12C H 0.775442 0.476144 0.454328 0.053 Uiso 1 1 calc R U . . .
C13 C 0.70525(6) 0.64558(6) 0.67466(6) 0.0171(2) Uani 1 1 d . . . . .
C14 C 0.66195(6) 0.64822(6) 0.72815(6) 0.0176(2) Uani 1 1 d . . . . .
H14 H 0.624412 0.684576 0.720371 0.021 Uiso 1 1 calc R U . . .
C15 C 0.66049(6) 0.60981(6) 0.79119(5) 0.0160(2) Uani 1 1 d . . . . .
C16 C 0.60727(6) 0.64614(6) 0.83624(6) 0.0192(2) Uani 1 1 d . . . . .
C17 C 0.52920(6) 0.64428(8) 0.79532(7) 0.0288(3) Uani 1 1 d . . . . .
H17A H 0.529248 0.670209 0.751721 0.043 Uiso 1 1 calc R U . . .
H17B H 0.494752 0.668598 0.821819 0.043 Uiso 1 1 calc R U . . .
H17C H 0.514072 0.592857 0.786465 0.043 Uiso 1 1 calc R U . . .
C18 C 0.63098(8) 0.72685(7) 0.85080(7) 0.0297(3) Uani 1 1 d . . . . .
H18A H 0.681460 0.727973 0.874704 0.045 Uiso 1 1 calc R U . . .
H18B H 0.598001 0.750095 0.879481 0.045 Uiso 1 1 calc R U . . .
H18C H 0.628563 0.753850 0.807488 0.045 Uiso 1 1 calc R U . . .
C19 C 0.60157(6) 0.60998(7) 0.90563(6) 0.0223(2) Uani 1 1 d . . . . .
H19A H 0.584198 0.559016 0.898411 0.033 Uiso 1 1 calc R U . . .
H19B H 0.566852 0.637880 0.929161 0.033 Uiso 1 1 calc R U . . .
H19C H 0.650036 0.609961 0.933657 0.033 Uiso 1 1 calc R U . . .
C20 C 0.68474(6) 0.70586(6) 0.61808(6) 0.0211(2) Uani 1 1 d D . . . .
C24 C 0.70652(6) 0.50584(6) 0.86841(5) 0.0173(2) Uani 1 1 d . . . . .
C25 C 0.76227(6) 0.52413(6) 0.92252(6) 0.0196(2) Uani 1 1 d . . . . .
C26 C 0.77303(6) 0.47781(7) 0.97957(6) 0.0236(2) Uani 1 1 d . . . . .
H26 H 0.809661 0.490135 1.016756 0.028 Uiso 1 1 calc R U . . .
C27 C 0.73176(7) 0.41444(7) 0.98341(6) 0.0257(3) Uani 1 1 d . . . . .
H27 H 0.740474 0.383336 1.022496 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67756(6) 0.39670(7) 0.92971(6) 0.0234(2) Uani 1 1 d . . . . .
H28 H 0.649122 0.353245 0.932465 0.028 Uiso 1 1 calc R U . . .
C29 C 0.66396(6) 0.44134(6) 0.87177(6) 0.0194(2) Uani 1 1 d . . . . .
C30 C 0.60304(6) 0.41811(7) 0.81510(6) 0.0228(2) Uani 1 1 d . . . . .
H30 H 0.601091 0.455212 0.777337 0.027 Uiso 1 1 calc R U . . .
C31 C 0.61931(8) 0.34242(7) 0.78572(7) 0.0329(3) Uani 1 1 d . . . . .
H31A H 0.668922 0.342575 0.772853 0.049 Uiso 1 1 calc R U . . .
H31B H 0.583412 0.332144 0.745220 0.049 Uiso 1 1 calc R U . . .
H31C H 0.615993 0.304175 0.820317 0.049 Uiso 1 1 calc R U . . .
C32 C 0.52719(7) 0.41629(8) 0.83928(7) 0.0340(3) Uani 1 1 d . . . . .
H32A H 0.527420 0.379671 0.875899 0.051 Uiso 1 1 calc R U . . .
H32B H 0.489790 0.402895 0.800831 0.051 Uiso 1 1 calc R U . . .
H32C H 0.515960 0.465155 0.856550 0.051 Uiso 1 1 calc R U . . .
C33 C 0.81192(6) 0.59155(7) 0.92221(6) 0.0223(2) Uani 1 1 d . . . . .
H33 H 0.799438 0.617517 0.877343 0.027 Uiso 1 1 calc R U . . .
C34 C 0.89298(6) 0.56843(7) 0.93008(6) 0.0242(2) Uani 1 1 d . . . . .
H34A H 0.905802 0.541872 0.973389 0.036 Uiso 1 1 calc R U . . .
H34B H 0.923933 0.612517 0.929926 0.036 Uiso 1 1 calc R U . . .
H34C H 0.900999 0.536147 0.891939 0.036 Uiso 1 1 calc R U . . .
C35 C 0.80181(7) 0.64604(8) 0.97980(8) 0.0360(3) Uani 1 1 d . . . . .
H35A H 0.750577 0.662701 0.974540 0.054 Uiso 1 1 calc R U . . .
H35B H 0.834206 0.688700 0.977429 0.054 Uiso 1 1 calc R U . . .
H35C H 0.814194 0.621496 1.024198 0.054 Uiso 1 1 calc R U . . .
C36 C 0.87321(6) 0.41205(6) 0.80335(6) 0.0199(2) Uani 1 1 d . . . . .
C37 C 0.86545(6) 0.37509(6) 0.86210(6) 0.0220(2) Uani 1 1 d . . . . .
H37 H 0.819022 0.357973 0.871509 0.026 Uiso 1 1 calc R U . . .
C38 C 0.92951(7) 0.36394(7) 0.90740(6) 0.0288(3) Uani 1 1 d . . . . .
H38 H 0.927854 0.338146 0.949093 0.035 Uiso 1 1 calc R U . . .
C39 C 0.99610(7) 0.39065(8) 0.89156(7) 0.0347(3) Uani 1 1 d . . . . .
H39 H 1.039729 0.383070 0.922794 0.042 Uiso 1 1 calc R U . . .
C40 C 0.99971(7) 0.42792(8) 0.83126(8) 0.0329(3) Uani 1 1 d . . . . .
H40 H 1.045629 0.446039 0.821472 0.039 Uiso 1 1 calc R U . . .
C41 C 0.93680(7) 0.43920(7) 0.78475(7) 0.0262(3) Uani 1 1 d . . . . .
H41 H 0.937908 0.464247 0.742593 0.031 Uiso 1 1 calc R U . . .
C42 C 0.60064(7) 0.43670(7) 0.63459(6) 0.0252(2) Uani 1 1 d . . . . .
C43 C 0.55614(8) 0.49624(8) 0.63918(7) 0.0355(3) Uani 1 1 d . . . . .
H43 H 0.572119 0.538301 0.666022 0.043 Uiso 1 1 calc R U . . .
C44 C 0.48635(10) 0.49185(10) 0.60246(11) 0.0608(6) Uani 1 1 d . . . . .
H44 H 0.452858 0.531649 0.603737 0.073 Uiso 1 1 calc R U . . .
C45 C 0.46518(11) 0.42955(12) 0.56381(12) 0.0701(7) Uani 1 1 d . . . . .
H45 H 0.417101 0.426997 0.538898 0.084 Uiso 1 1 calc R U . . .
C46 C 0.51299(9) 0.37115(9) 0.56103(9) 0.0494(4) Uani 1 1 d . . . . .
H46 H 0.497690 0.328917 0.534153 0.059 Uiso 1 1 calc R U . . .
C47 C 0.58299(8) 0.37389(7) 0.59718(7) 0.0316(3) Uani 1 1 d . . . . .
H47 H 0.616942 0.334461 0.596138 0.038 Uiso 1 1 calc R U . . .
C21A C 0.6050(3) 0.7350(5) 0.6138(4) 0.0502(19) Uani 0.475(11) 1 d D . P A 2
H21A H 0.570939 0.693101 0.611706 0.075 Uiso 0.475(11) 1 calc R U P A 2
H21B H 0.593236 0.765366 0.572638 0.075 Uiso 0.475(11) 1 calc R U P A 2
H21C H 0.600383 0.764851 0.654415 0.075 Uiso 0.475(11) 1 calc R U P A 2
C22A C 0.6940(5) 0.6792(5) 0.5466(4) 0.0376(16) Uani 0.475(11) 1 d D . P A 2
H22A H 0.746413 0.672745 0.543490 0.056 Uiso 0.475(11) 1 calc R U P A 2
H22B H 0.673091 0.715776 0.512690 0.056 Uiso 0.475(11) 1 calc R U P A 2
H22C H 0.668513 0.631915 0.537467 0.056 Uiso 0.475(11) 1 calc R U P A 2
C23A C 0.7349(4) 0.7767(3) 0.6326(3) 0.0359(12) Uani 0.475(11) 1 d D . P A 2
H23A H 0.734735 0.792653 0.680066 0.054 Uiso 0.475(11) 1 calc R U P A 2
H23B H 0.715703 0.816483 0.601465 0.054 Uiso 0.475(11) 1 calc R U P A 2
H23C H 0.785226 0.764768 0.625360 0.054 Uiso 0.475(11) 1 calc R U P A 2
F3 F 0.67780(4) 0.20720(3) 0.68416(3) 0.02134(14) Uani 1 1 d . . . . .
F4 F 0.57743(4) 0.19670(4) 0.57314(3) 0.02388(14) Uani 1 1 d . . . . .
F5 F 0.54419(4) 0.06338(4) 0.51313(4) 0.02627(15) Uani 1 1 d . . . . .
F6 F 0.61587(4) -0.06023(4) 0.56682(4) 0.02784(16) Uani 1 1 d . . . . .
F7 F 0.71733(4) -0.05159(4) 0.67505(4) 0.02533(15) Uani 1 1 d . . . . .
F8 F 0.68772(4) -0.02214(4) 0.80580(4) 0.02887(16) Uani 1 1 d . . . . .
F9 F 0.73729(5) -0.14372(4) 0.87277(5) 0.0424(2) Uani 1 1 d . . . . .
F10 F 0.88425(5) -0.17307(5) 0.89691(5) 0.0448(2) Uani 1 1 d . . . . .
F11 F 0.98048(4) -0.07534(5) 0.85278(4) 0.03791(19) Uani 1 1 d . . . . .
F12 F 0.93314(4) 0.04346(4) 0.78281(4) 0.02477(15) Uani 1 1 d . . . . .
F13 F 0.84606(3) 0.02410(4) 0.64872(3) 0.02035(13) Uani 1 1 d . . . . .
F14 F 0.93274(4) 0.08555(4) 0.56745(4) 0.02613(15) Uani 1 1 d . . . . .
F15 F 0.96514(4) 0.23291(4) 0.57769(4) 0.02875(16) Uani 1 1 d . . . . .
F16 F 0.90686(4) 0.31634(4) 0.67196(4) 0.02830(16) Uani 1 1 d . . . . .
F17 F 0.81854(4) 0.25711(4) 0.75207(4) 0.02376(14) Uani 1 1 d . . . . .
F18 F 0.87354(4) 0.16022(4) 0.85781(4) 0.02448(15) Uani 1 1 d . . . . .
F19 F 0.84368(4) 0.22398(4) 0.97275(4) 0.03150(17) Uani 1 1 d . . . . .
F20 F 0.70203(5) 0.23499(4) 0.99869(4) 0.03116(17) Uani 1 1 d . . . . .
F21 F 0.59104(4) 0.18294(4) 0.90493(4) 0.03072(16) Uani 1 1 d . . . . .
F22 F 0.61849(4) 0.12123(4) 0.79003(4) 0.02525(15) Uani 1 1 d . . . . .
C48 C 0.70232(6) 0.07835(6) 0.68785(6) 0.0173(2) Uani 1 1 d . . . . .
C49 C 0.66384(6) 0.13885(6) 0.65735(6) 0.0177(2) Uani 1 1 d . . . . .
C50 C 0.61155(6) 0.13510(6) 0.60004(6) 0.0188(2) Uani 1 1 d . . . . .
C51 C 0.59410(6) 0.06767(7) 0.56949(6) 0.0202(2) Uani 1 1 d . . . . .
C52 C 0.63036(6) 0.00585(6) 0.59688(6) 0.0209(2) Uani 1 1 d . . . . .
C53 C 0.68320(6) 0.01210(6) 0.65409(6) 0.0197(2) Uani 1 1 d . . . . .
C54 C 0.80670(6) 0.01642(6) 0.78765(6) 0.0188(2) Uani 1 1 d . . . . .
C55 C 0.76114(7) -0.03424(7) 0.81390(6) 0.0233(2) Uani 1 1 d . . . . .
C56 C 0.78539(8) -0.09743(7) 0.84935(7) 0.0295(3) Uani 1 1 d . . . . .
C57 C 0.85949(8) -0.11203(7) 0.86240(7) 0.0313(3) Uani 1 1 d . . . . .
C58 C 0.90776(7) -0.06279(7) 0.83975(6) 0.0274(3) Uani 1 1 d . . . . .
C59 C 0.88092(6) -0.00071(6) 0.80331(6) 0.0211(2) Uani 1 1 d . . . . .
C60 C 0.82954(6) 0.13607(6) 0.70695(5) 0.0169(2) Uani 1 1 d . . . . .
C61 C 0.86014(6) 0.09740(6) 0.65690(6) 0.0175(2) Uani 1 1 d . . . . .
C62 C 0.90461(6) 0.12781(7) 0.61359(6) 0.0199(2) Uani 1 1 d . . . . .
C63 C 0.92080(6) 0.20225(7) 0.61833(6) 0.0214(2) Uani 1 1 d . . . . .
C64 C 0.89142(6) 0.24376(6) 0.66615(6) 0.0209(2) Uani 1 1 d . . . . .
C65 C 0.84647(6) 0.21085(6) 0.70839(6) 0.0189(2) Uani 1 1 d . . . . .
C66 C 0.74807(6) 0.13908(6) 0.81577(6) 0.0177(2) Uani 1 1 d . . . . .
C67 C 0.80211(6) 0.16641(6) 0.86625(6) 0.0195(2) Uani 1 1 d . . . . .
C68 C 0.78835(7) 0.19910(6) 0.92637(6) 0.0223(2) Uani 1 1 d . . . . .
C69 C 0.71690(7) 0.20502(6) 0.93978(6) 0.0231(2) Uani 1 1 d . . . . .
C70 C 0.66125(6) 0.17833(6) 0.89230(6) 0.0221(2) Uani 1 1 d . . . . .
C71 C 0.67738(6) 0.14638(6) 0.83240(6) 0.0193(2) Uani 1 1 d . . . . .
B1 B 0.77142(7) 0.09261(7) 0.74984(6) 0.0166(2) Uani 1 1 d . . . . .
C21 C 0.6000(2) 0.7013(3) 0.5971(2) 0.0321(10) Uani 0.525(11) 1 d D . P A 1
H21D H 0.586065 0.650270 0.584772 0.048 Uiso 0.525(11) 1 calc R U P A 1
H21E H 0.585372 0.733637 0.557649 0.048 Uiso 0.525(11) 1 calc R U P A 1
H21F H 0.575292 0.717157 0.635481 0.048 Uiso 0.525(11) 1 calc R U P A 1
C22 C 0.7170(4) 0.6923(5) 0.5521(4) 0.0325(13) Uani 0.525(11) 1 d D . P A 1
H22D H 0.770121 0.701364 0.560112 0.049 Uiso 0.525(11) 1 calc R U P A 1
H22E H 0.693902 0.725713 0.516373 0.049 Uiso 0.525(11) 1 calc R U P A 1
H22F H 0.707828 0.640968 0.537459 0.049 Uiso 0.525(11) 1 calc R U P A 1
C23 C 0.7050(4) 0.7813(2) 0.6462(2) 0.0320(10) Uani 0.525(11) 1 d D . P A 1
H23D H 0.682380 0.789449 0.687639 0.048 Uiso 0.525(11) 1 calc R U P A 1
H23E H 0.687406 0.818712 0.611893 0.048 Uiso 0.525(11) 1 calc R U P A 1
H23F H 0.758603 0.784857 0.657319 0.048 Uiso 0.525(11) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F1 1.9513(8) . ?
Mg1 F2 2.0020(8) . ?
Mg1 N1 1.9734(10) . ?
Mg1 N2 1.9859(10) . ?
F1 C36 1.4250(13) . ?
F2 C42 1.4093(14) . ?
N1 C1 1.4422(14) . ?
N1 C13 1.3493(14) . ?
N2 C15 1.3313(14) . ?
N2 C24 1.4453(14) . ?
C1 C2 1.4097(17) . ?
C1 C6 1.4102(18) . ?
C2 C3 1.3964(19) . ?
C2 C10 1.5156(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3961(18) . ?
C6 C7 1.5158(18) . ?
C7 H7 1.0000 . ?
C7 C8 1.5249(19) . ?
C7 C9 1.5278(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.5354(19) . ?
C10 C12 1.5322(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.4087(16) . ?
C13 C20 1.5686(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.4284(15) . ?
C15 C16 1.5564(15) . ?
C16 C17 1.5446(15) . ?
C16 C18 1.5397(16) . ?
C16 C19 1.5342(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21A 1.548(4) . ?
C20 C22A 1.524(8) . ?
C20 C23A 1.581(5) . ?
C20 C21 1.556(4) . ?
C20 C22 1.524(7) . ?
C20 C23 1.500(4) . ?
C24 C25 1.4112(15) . ?
C24 C29 1.4118(16) . ?
C25 C26 1.3952(17) . ?
C25 C33 1.5240(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3830(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.3860(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3936(16) . ?
C29 C30 1.5260(16) . ?
C30 H30 1.0000 . ?
C30 C31 1.5330(17) . ?
C30 C32 1.5352(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.5338(16) . ?
C33 C35 1.5354(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.3631(17) . ?
C36 C41 1.3643(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.3892(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.3633(19) . ?
C42 C47 1.3693(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(2) . ?
C47 H47 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
F3 C49 1.3556(12) . ?
F4 C50 1.3505(13) . ?
F5 C51 1.3406(13) . ?
F6 C52 1.3448(13) . ?
F7 C53 1.3492(13) . ?
F8 C55 1.3537(14) . ?
F9 C56 1.3456(15) . ?
F10 C57 1.3431(14) . ?
F11 C58 1.3441(15) . ?
F12 C59 1.3537(14) . ?
F13 C61 1.3568(13) . ?
F14 C62 1.3465(13) . ?
F15 C63 1.3408(13) . ?
F16 C64 1.3454(13) . ?
F17 C65 1.3531(13) . ?
F18 C67 1.3506(13) . ?
F19 C68 1.3464(13) . ?
F20 C69 1.3449(13) . ?
F21 C70 1.3503(14) . ?
F22 C71 1.3503(13) . ?
C48 C49 1.3933(16) . ?
C48 C53 1.3925(16) . ?
C48 B1 1.6549(16) . ?
C49 C50 1.3790(16) . ?
C50 C51 1.3788(16) . ?
C51 C52 1.3736(17) . ?
C52 C53 1.3864(16) . ?
C54 C55 1.3897(17) . ?
C54 C59 1.3903(16) . ?
C54 B1 1.6561(16) . ?
C55 C56 1.3814(18) . ?
C56 C57 1.375(2) . ?
C57 C58 1.375(2) . ?
C58 C59 1.3866(17) . ?
C60 C61 1.3917(16) . ?
C60 C65 1.3881(16) . ?
C60 B1 1.6517(16) . ?
C61 C62 1.3771(16) . ?
C62 C63 1.3800(17) . ?
C63 C64 1.3742(17) . ?
C64 C65 1.3872(16) . ?
C66 C67 1.3947(15) . ?
C66 C71 1.3897(16) . ?
C66 B1 1.6553(16) . ?
C67 C68 1.3802(16) . ?
C68 C69 1.3793(18) . ?
C69 C70 1.3739(18) . ?
C70 C71 1.3845(17) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Mg1 F2 90.70(3) . . ?
F1 Mg1 N1 130.90(4) . . ?
F1 Mg1 N2 111.80(4) . . ?
N1 Mg1 F2 108.99(4) . . ?
N1 Mg1 N2 103.09(4) . . ?
N2 Mg1 F2 109.91(4) . . ?
C36 F1 Mg1 136.05(7) . . ?
C42 F2 Mg1 142.09(7) . . ?
C1 N1 Mg1 122.57(7) . . ?
C13 N1 Mg1 112.47(7) . . ?
C13 N1 C1 124.95(10) . . ?
C15 N2 Mg1 114.68(7) . . ?
C15 N2 C24 127.72(9) . . ?
C24 N2 Mg1 117.39(7) . . ?
C2 C1 N1 119.73(11) . . ?
C2 C1 C6 120.53(11) . . ?
C6 C1 N1 119.43(10) . . ?
C1 C2 C10 121.93(11) . . ?
C3 C2 C1 118.44(13) . . ?
C3 C2 C10 119.62(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.40(14) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.75(13) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.27(14) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.61(11) . . ?
C5 C6 C1 118.51(12) . . ?
C5 C6 C7 119.66(12) . . ?
C6 C7 H7 108.0 . . ?
C6 C7 C8 108.85(11) . . ?
C6 C7 C9 114.01(12) . . ?
C8 C7 H7 108.0 . . ?
C8 C7 C9 109.77(12) . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.8 . . ?
C2 C10 C11 109.91(11) . . ?
C2 C10 C12 113.60(12) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 109.69(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 122.32(10) . . ?
N1 C13 C20 123.75(10) . . ?
C14 C13 C20 113.89(9) . . ?
C13 C14 H14 112.1 . . ?
C13 C14 C15 135.84(10) . . ?
C15 C14 H14 112.1 . . ?
N2 C15 C14 121.39(10) . . ?
N2 C15 C16 126.09(10) . . ?
C14 C15 C16 112.44(9) . . ?
C17 C16 C15 107.70(9) . . ?
C18 C16 C15 108.87(9) . . ?
C18 C16 C17 109.63(10) . . ?
C19 C16 C15 117.15(9) . . ?
C19 C16 C17 106.41(9) . . ?
C19 C16 C18 106.92(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C23A 111.04(19) . . ?
C21A C20 C13 114.0(2) . . ?
C21A C20 C23A 104.9(3) . . ?
C22A C20 C13 113.1(4) . . ?
C22A C20 C21A 106.6(4) . . ?
C22A C20 C23A 106.7(3) . . ?
C21 C20 C13 106.53(18) . . ?
C22 C20 C13 114.3(3) . . ?
C22 C20 C21 105.0(3) . . ?
C23 C20 C13 110.32(18) . . ?
C23 C20 C21 109.5(2) . . ?
C23 C20 C22 110.9(3) . . ?
C25 C24 N2 119.89(10) . . ?
C25 C24 C29 120.44(10) . . ?
C29 C24 N2 119.22(10) . . ?
C24 C25 C33 123.79(10) . . ?
C26 C25 C24 118.36(11) . . ?
C26 C25 C33 117.85(10) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.72(11) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.40(11) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.32(11) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C30 123.21(10) . . ?
C28 C29 C24 118.75(11) . . ?
C28 C29 C30 118.04(10) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 111.18(10) . . ?
C29 C30 C32 112.51(10) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 109.39(11) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 108.5 . . ?
C25 C33 C34 110.76(10) . . ?
C25 C33 C35 112.13(10) . . ?
C34 C33 H33 108.5 . . ?
C34 C33 C35 108.47(10) . . ?
C35 C33 H33 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 F1 116.41(10) . . ?
C37 C36 C41 126.94(11) . . ?
C41 C36 F1 116.64(11) . . ?
C36 C37 H37 122.0 . . ?
C36 C37 C38 115.99(11) . . ?
C38 C37 H37 122.0 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.83(12) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.97(12) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.48(12) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 115.78(12) . . ?
C36 C41 H41 122.1 . . ?
C40 C41 H41 122.1 . . ?
C43 C42 F2 117.66(11) . . ?
C43 C42 C47 126.37(12) . . ?
C47 C42 F2 115.94(11) . . ?
C42 C43 H43 121.9 . . ?
C42 C43 C44 116.11(13) . . ?
C44 C43 H43 121.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.18(16) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.92(15) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.23(14) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 116.18(13) . . ?
C42 C47 H47 121.9 . . ?
C46 C47 H47 121.9 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C49 C48 B1 119.13(9) . . ?
C53 C48 C49 113.04(10) . . ?
C53 C48 B1 127.13(10) . . ?
F3 C49 C48 119.46(9) . . ?
F3 C49 C50 115.90(10) . . ?
C50 C49 C48 124.64(10) . . ?
F4 C50 C49 120.88(10) . . ?
F4 C50 C51 119.48(10) . . ?
C51 C50 C49 119.64(10) . . ?
F5 C51 C50 120.27(10) . . ?
F5 C51 C52 121.11(10) . . ?
C52 C51 C50 118.60(10) . . ?
F6 C52 C51 119.72(10) . . ?
F6 C52 C53 120.28(11) . . ?
C51 C52 C53 119.97(10) . . ?
F7 C53 C48 120.92(10) . . ?
F7 C53 C52 114.97(10) . . ?
C52 C53 C48 124.09(11) . . ?
C55 C54 C59 113.16(10) . . ?
C55 C54 B1 119.94(10) . . ?
C59 C54 B1 126.55(10) . . ?
F8 C55 C54 119.44(10) . . ?
F8 C55 C56 116.04(11) . . ?
C56 C55 C54 124.51(12) . . ?
F9 C56 C55 120.56(12) . . ?
F9 C56 C57 119.78(12) . . ?
C57 C56 C55 119.63(12) . . ?
F10 C57 C56 120.59(13) . . ?
F10 C57 C58 120.64(13) . . ?
C56 C57 C58 118.76(11) . . ?
F11 C58 C57 119.82(11) . . ?
F11 C58 C59 120.52(12) . . ?
C57 C58 C59 119.66(12) . . ?
F12 C59 C54 121.07(10) . . ?
F12 C59 C58 114.70(10) . . ?
C58 C59 C54 124.22(11) . . ?
C61 C60 B1 118.59(9) . . ?
C65 C60 C61 113.15(10) . . ?
C65 C60 B1 127.80(10) . . ?
F13 C61 C60 119.13(10) . . ?
F13 C61 C62 115.91(10) . . ?
C62 C61 C60 124.97(10) . . ?
F14 C62 C61 120.66(10) . . ?
F14 C62 C63 120.05(10) . . ?
C61 C62 C63 119.29(11) . . ?
F15 C63 C62 120.46(11) . . ?
F15 C63 C64 120.95(11) . . ?
C64 C63 C62 118.59(10) . . ?
F16 C64 C63 119.60(10) . . ?
F16 C64 C65 120.27(11) . . ?
C63 C64 C65 120.13(11) . . ?
F17 C65 C60 120.82(10) . . ?
F17 C65 C64 115.34(10) . . ?
C64 C65 C60 123.84(11) . . ?
C67 C66 B1 120.29(10) . . ?
C71 C66 C67 113.14(10) . . ?
C71 C66 B1 125.99(10) . . ?
F18 C67 C66 119.30(10) . . ?
F18 C67 C68 116.09(10) . . ?
C68 C67 C66 124.60(11) . . ?
F19 C68 C67 121.04(11) . . ?
F19 C68 C69 119.47(10) . . ?
C69 C68 C67 119.48(11) . . ?
F20 C69 C68 120.75(11) . . ?
F20 C69 C70 120.61(11) . . ?
C70 C69 C68 118.63(11) . . ?
F21 C70 C69 119.42(11) . . ?
F21 C70 C71 120.51(11) . . ?
C69 C70 C71 120.07(11) . . ?
F22 C71 C66 121.07(10) . . ?
F22 C71 C70 114.86(10) . . ?
C70 C71 C66 124.07(11) . . ?
C48 B1 C54 114.48(9) . . ?
C48 B1 C66 113.80(9) . . ?
C60 B1 C48 100.35(8) . . ?
C60 B1 C54 112.76(9) . . ?
C60 B1 C66 114.72(9) . . ?
C66 B1 C54 101.37(9) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C20 C23 H23D 109.5 . . ?
C20 C23 H23E 109.5 . . ?
C20 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 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 F1 C36 C37 105.84(12) . . . . ?
Mg1 F1 C36 C41 -74.54(13) . . . . ?
Mg1 F2 C42 C43 -12.53(19) . . . . ?
Mg1 F2 C42 C47 169.04(10) . . . . ?
Mg1 N1 C1 C2 64.80(13) . . . . ?
Mg1 N1 C1 C6 -108.80(11) . . . . ?
Mg1 N1 C13 C14 20.65(13) . . . . ?
Mg1 N1 C13 C20 -156.94(8) . . . . ?
Mg1 N2 C15 C14 -9.71(13) . . . . ?
Mg1 N2 C15 C16 166.81(8) . . . . ?
Mg1 N2 C24 C25 98.46(10) . . . . ?
Mg1 N2 C24 C29 -73.88(11) . . . . ?
F1 C36 C37 C38 179.32(10) . . . . ?
F1 C36 C41 C40 -179.96(10) . . . . ?
F2 C42 C43 C44 -177.88(15) . . . . ?
F2 C42 C47 C46 177.96(13) . . . . ?
N1 C1 C2 C3 -176.49(12) . . . . ?
N1 C1 C2 C10 2.26(18) . . . . ?
N1 C1 C6 C5 177.03(12) . . . . ?
N1 C1 C6 C7 2.41(17) . . . . ?
N1 C13 C14 C15 5.9(2) . . . . ?
N1 C13 C20 C21A 154.1(5) . . . . ?
N1 C13 C20 C22A 32.1(4) . . . . ?
N1 C13 C20 C23A -87.7(4) . . . . ?
N1 C13 C20 C21 127.7(3) . . . . ?
N1 C13 C20 C22 12.2(3) . . . . ?
N1 C13 C20 C23 -113.5(3) . . . . ?
N2 C15 C16 C17 -116.10(12) . . . . ?
N2 C15 C16 C18 125.10(11) . . . . ?
N2 C15 C16 C19 3.70(16) . . . . ?
N2 C24 C25 C26 -173.52(10) . . . . ?
N2 C24 C25 C33 6.16(16) . . . . ?
N2 C24 C29 C28 172.97(10) . . . . ?
N2 C24 C29 C30 -7.51(16) . . . . ?
C1 N1 C13 C14 -160.30(10) . . . . ?
C1 N1 C13 C20 22.12(16) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C10 C11 -104.62(14) . . . . ?
C1 C2 C10 C12 132.06(13) . . . . ?
C1 C6 C7 C8 87.47(14) . . . . ?
C1 C6 C7 C9 -149.62(13) . . . . ?
C2 C1 C6 C5 3.48(19) . . . . ?
C2 C1 C6 C7 -171.14(12) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C3 C2 C10 C11 74.12(16) . . . . ?
C3 C2 C10 C12 -49.19(17) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C7 173.34(14) . . . . ?
C5 C6 C7 C8 -87.10(15) . . . . ?
C5 C6 C7 C9 35.81(18) . . . . ?
C6 C1 C2 C3 -2.97(19) . . . . ?
C6 C1 C2 C10 175.79(11) . . . . ?
C10 C2 C3 C4 -178.46(15) . . . . ?
C13 N1 C1 C2 -114.16(13) . . . . ?
C13 N1 C1 C6 72.24(15) . . . . ?
C13 C14 C15 N2 -12.91(19) . . . . ?
C13 C14 C15 C16 170.13(12) . . . . ?
C14 C13 C20 C21A -23.7(5) . . . . ?
C14 C13 C20 C22A -145.6(4) . . . . ?
C14 C13 C20 C23A 94.5(4) . . . . ?
C14 C13 C20 C21 -50.1(3) . . . . ?
C14 C13 C20 C22 -165.5(3) . . . . ?
C14 C13 C20 C23 68.7(3) . . . . ?
C14 C15 C16 C17 60.69(12) . . . . ?
C14 C15 C16 C18 -58.11(12) . . . . ?
C14 C15 C16 C19 -179.51(9) . . . . ?
C15 N2 C24 C25 -87.11(14) . . . . ?
C15 N2 C24 C29 100.55(13) . . . . ?
C20 C13 C14 C15 -176.31(12) . . . . ?
C24 N2 C15 C14 175.73(10) . . . . ?
C24 N2 C15 C16 -7.74(17) . . . . ?
C24 C25 C26 C27 1.38(17) . . . . ?
C24 C25 C33 C34 -121.58(12) . . . . ?
C24 C25 C33 C35 117.10(12) . . . . ?
C24 C29 C30 C31 119.53(12) . . . . ?
C24 C29 C30 C32 -117.38(12) . . . . ?
C25 C24 C29 C28 0.67(16) . . . . ?
C25 C24 C29 C30 -179.81(10) . . . . ?
C25 C26 C27 C28 -0.86(18) . . . . ?
C26 C25 C33 C34 58.10(14) . . . . ?
C26 C25 C33 C35 -63.22(14) . . . . ?
C26 C27 C28 C29 0.22(18) . . . . ?
C27 C28 C29 C24 -0.14(17) . . . . ?
C27 C28 C29 C30 -179.68(11) . . . . ?
C28 C29 C30 C31 -60.95(14) . . . . ?
C28 C29 C30 C32 62.14(14) . . . . ?
C29 C24 C25 C26 -1.27(16) . . . . ?
C29 C24 C25 C33 178.40(10) . . . . ?
C33 C25 C26 C27 -178.32(10) . . . . ?
C36 C37 C38 C39 0.57(18) . . . . ?
C37 C36 C41 C40 -0.39(18) . . . . ?
C37 C38 C39 C40 -0.3(2) . . . . ?
C38 C39 C40 C41 -0.4(2) . . . . ?
C39 C40 C41 C36 0.71(18) . . . . ?
C41 C36 C37 C38 -0.25(18) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C42 C47 C46 -0.3(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C42 0.0(3) . . . . ?
C47 C42 C43 C44 0.4(2) . . . . ?
F3 C49 C50 F4 0.31(15) . . . . ?
F3 C49 C50 C51 179.92(10) . . . . ?
F4 C50 C51 F5 0.65(16) . . . . ?
F4 C50 C51 C52 178.83(10) . . . . ?
F5 C51 C52 F6 0.12(16) . . . . ?
F5 C51 C52 C53 178.21(10) . . . . ?
F6 C52 C53 F7 0.55(16) . . . . ?
F6 C52 C53 C48 179.16(10) . . . . ?
F8 C55 C56 F9 1.07(18) . . . . ?
F8 C55 C56 C57 -177.14(11) . . . . ?
F9 C56 C57 F10 1.6(2) . . . . ?
F9 C56 C57 C58 -178.06(12) . . . . ?
F10 C57 C58 F11 -0.7(2) . . . . ?
F10 C57 C58 C59 179.02(11) . . . . ?
F11 C58 C59 F12 0.46(17) . . . . ?
F11 C58 C59 C54 -179.98(11) . . . . ?
F13 C61 C62 F14 -1.29(15) . . . . ?
F13 C61 C62 C63 179.34(9) . . . . ?
F14 C62 C63 F15 -0.70(16) . . . . ?
F14 C62 C63 C64 -179.76(10) . . . . ?
F15 C63 C64 F16 0.53(16) . . . . ?
F15 C63 C64 C65 -179.11(10) . . . . ?
F16 C64 C65 F17 2.43(15) . . . . ?
F16 C64 C65 C60 -178.16(10) . . . . ?
F18 C67 C68 F19 0.96(16) . . . . ?
F18 C67 C68 C69 -177.71(10) . . . . ?
F19 C68 C69 F20 -0.32(17) . . . . ?
F19 C68 C69 C70 -179.04(10) . . . . ?
F20 C69 C70 F21 0.56(17) . . . . ?
F20 C69 C70 C71 -178.82(10) . . . . ?
F21 C70 C71 F22 -0.24(15) . . . . ?
F21 C70 C71 C66 -179.57(10) . . . . ?
C48 C49 C50 F4 -179.11(10) . . . . ?
C48 C49 C50 C51 0.50(17) . . . . ?
C49 C48 C53 F7 177.23(10) . . . . ?
C49 C48 C53 C52 -1.31(16) . . . . ?
C49 C48 B1 C54 173.57(9) . . . . ?
C49 C48 B1 C60 -65.41(12) . . . . ?
C49 C48 B1 C66 57.63(13) . . . . ?
C49 C50 C51 F5 -178.97(10) . . . . ?
C49 C50 C51 C52 -0.78(16) . . . . ?
C50 C51 C52 F6 -178.05(10) . . . . ?
C50 C51 C52 C53 0.04(17) . . . . ?
C51 C52 C53 F7 -177.53(10) . . . . ?
C51 C52 C53 C48 1.08(18) . . . . ?
C53 C48 C49 F3 -178.88(9) . . . . ?
C53 C48 C49 C50 0.51(16) . . . . ?
C53 C48 B1 C54 -16.68(16) . . . . ?
C53 C48 B1 C60 104.34(12) . . . . ?
C53 C48 B1 C66 -132.62(11) . . . . ?
C54 C55 C56 F9 -179.71(11) . . . . ?
C54 C55 C56 C57 2.1(2) . . . . ?
C55 C54 C59 F12 -178.82(10) . . . . ?
C55 C54 C59 C58 1.65(17) . . . . ?
C55 C54 B1 C48 -53.05(14) . . . . ?
C55 C54 B1 C60 -166.95(10) . . . . ?
C55 C54 B1 C66 69.89(12) . . . . ?
C55 C56 C57 F10 179.85(12) . . . . ?
C55 C56 C57 C58 0.2(2) . . . . ?
C56 C57 C58 F11 179.02(12) . . . . ?
C56 C57 C58 C59 -1.3(2) . . . . ?
C57 C58 C59 F12 -179.23(11) . . . . ?
C57 C58 C59 C54 0.33(19) . . . . ?
C59 C54 C55 F8 176.33(10) . . . . ?
C59 C54 C55 C56 -2.86(18) . . . . ?
C59 C54 B1 C48 134.19(11) . . . . ?
C59 C54 B1 C60 20.29(15) . . . . ?
C59 C54 B1 C66 -102.87(12) . . . . ?
C60 C61 C62 F14 178.84(10) . . . . ?
C60 C61 C62 C63 -0.53(17) . . . . ?
C61 C60 C65 F17 177.18(9) . . . . ?
C61 C60 C65 C64 -2.20(16) . . . . ?
C61 C60 B1 C48 -66.50(11) . . . . ?
C61 C60 B1 C54 55.73(13) . . . . ?
C61 C60 B1 C66 171.11(9) . . . . ?
C61 C62 C63 F15 178.67(10) . . . . ?
C61 C62 C63 C64 -0.38(16) . . . . ?
C62 C63 C64 F16 179.57(10) . . . . ?
C62 C63 C64 C65 -0.06(16) . . . . ?
C63 C64 C65 F17 -177.93(10) . . . . ?
C63 C64 C65 C60 1.48(17) . . . . ?
C65 C60 C61 F13 -178.12(9) . . . . ?
C65 C60 C61 C62 1.74(16) . . . . ?
C65 C60 B1 C48 105.18(12) . . . . ?
C65 C60 B1 C54 -132.58(11) . . . . ?
C65 C60 B1 C66 -17.21(15) . . . . ?
C66 C67 C68 F19 179.82(10) . . . . ?
C66 C67 C68 C69 1.14(18) . . . . ?
C67 C66 C71 F22 -178.44(10) . . . . ?
C67 C66 C71 C70 0.86(16) . . . . ?
C67 C66 B1 C48 -168.82(10) . . . . ?
C67 C66 B1 C54 67.77(12) . . . . ?
C67 C66 B1 C60 -54.04(14) . . . . ?
C67 C68 C69 F20 178.38(10) . . . . ?
C67 C68 C69 C70 -0.35(17) . . . . ?
C68 C69 C70 F21 179.28(10) . . . . ?
C68 C69 C70 C71 -0.10(17) . . . . ?
C69 C70 C71 F22 179.14(10) . . . . ?
C69 C70 C71 C66 -0.19(18) . . . . ?
C71 C66 C67 F18 177.48(10) . . . . ?
C71 C66 C67 C68 -1.34(16) . . . . ?
C71 C66 B1 C48 20.54(15) . . . . ?
C71 C66 B1 C54 -102.87(12) . . . . ?
C71 C66 B1 C60 135.32(11) . . . . ?
B1 C48 C49 F3 -7.75(15) . . . . ?
B1 C48 C49 C50 171.64(10) . . . . ?
B1 C48 C53 F7 6.95(17) . . . . ?
B1 C48 C53 C52 -171.58(11) . . . . ?
B1 C54 C55 F8 2.65(16) . . . . ?
B1 C54 C55 C56 -176.54(11) . . . . ?
B1 C54 C59 F12 -5.64(17) . . . . ?
B1 C54 C59 C58 174.83(11) . . . . ?
B1 C60 C61 F13 -5.26(14) . . . . ?
B1 C60 C61 C62 174.60(10) . . . . ?
B1 C60 C65 F17 5.12(17) . . . . ?
B1 C60 C65 C64 -174.26(10) . . . . ?
B1 C66 C67 F18 5.71(15) . . . . ?
B1 C66 C67 C68 -173.11(10) . . . . ?
B1 C66 C71 F22 -7.22(17) . . . . ?
B1 C66 C71 C70 172.07(11) . . . . ?

_olex2_date_sample_data_collection 2018-01-09
_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_hasj200116a
_database_code_depnum_ccdc_archive 'CCDC 2042841'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Al C12 F27.5 O3), C47 H63 F2 Mg N2'
_chemical_formula_sum            'C71 H63 Al2 F57 Mg N2 O6'
_chemical_formula_weight         2201.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C71 H63 Al2 F57 N2 Mg O6'
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'
Al Al 0.2130 0.2455 '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'

_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                   11.3521(3)
_cell_length_b                   15.9191(5)
_cell_length_c                   24.7380(7)
_cell_angle_alpha                74.924(3)
_cell_angle_beta                 85.545(2)
_cell_angle_gamma                89.290(2)
_cell_volume                     4303.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15127
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.6250
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.1376
0 1 1 0.1217
0 3 16 0.0520
-2 0 -15 0.0519
0 -3 -16 0.0516
-5 8 3 0.1454
0 -10 -5 0.1205
-7 0 -1 0.1419
7 0 -4 0.1459
0 -10 0 0.1126
0 10 0 0.1366
0 -5 11 0.0623
0 5 -11 0.1013
3 0 -14 0.0774
1 -2 14 0.0469
-1 2 15 0.0614
3 1 15 0.0584
0 5 16 0.0605
6 2 9 0.1374
0 -2 -16 0.0440
-1 1 -15 0.0519
-5 0 -11 0.1033
0 -7 -14 0.0898

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.1
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
1.0000 0.0004 0.9984 -0.0846 0.0806 -0.0877
-0.0005 0.9991 1.0042 -0.0553 0.0472 0.0747
0.1832 2.6415 16.0352 0.0251 0.9707 0.2389
-1.9478 0.0296 -15.2129 -0.0252 -0.9930 0.1150
0.0146 -2.9183 -16.0024 -0.0249 -0.9607 -0.2764
-4.9513 7.5609 2.6714 0.0002 -0.0407 0.9992
-0.0081 -10.3138 -5.0889 0.6466 -0.1557 -0.7468
-7.3636 -0.0157 -0.6438 0.7187 -0.1713 0.6739
6.9279 -0.0780 -4.1662 -0.7373 -0.1379 -0.6614
-0.0820 -10.0507 -0.4708 0.7010 0.1296 -0.7013
0.0938 10.0494 0.4636 -0.7021 -0.1298 0.7001
0.2555 -5.1178 11.3952 0.4923 0.8039 -0.3337
-0.2664 5.1312 -11.3789 -0.4920 -0.8033 0.3357
2.8593 0.3182 -13.6499 -0.4976 -0.8137 -0.3004
1.2512 -2.1596 14.2140 0.2281 0.9518 -0.2050
-1.3277 1.8675 15.4773 0.2202 0.9211 0.3211
2.5851 0.5284 15.0907 -0.0782 0.9878 -0.1350
-0.1855 4.5012 15.6900 -0.0728 0.9127 0.4021
6.4141 2.3011 8.8365 -0.6680 0.6337 -0.3901
0.1525 -1.6155 -15.8908 -0.1276 -0.9721 -0.1970
-1.3867 0.7547 -15.0590 -0.1289 -0.9850 0.1150
-5.3209 0.3391 -11.4020 0.3401 -0.8180 0.4639
-0.1775 -7.1897 -14.0254 0.3193 -0.7714 -0.5505

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29394
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.755
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_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 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -16.00   1.00    5.00    --  -41.44 -57.00  90.00   93
  2  ω    -86.00 -55.00   1.00    5.00    --  -41.44 125.00 -60.00   31
  3  ω    -66.00  32.00   1.00    5.00    --  -41.44  57.00-120.00   98
  4  ω    -65.00  32.00   1.00    5.00    --  -41.44  38.00  30.00   97
  5  ω     55.00  84.00   1.00   20.00    --  104.37-146.00  51.00   29
  6  ω     32.00 101.00   1.00   20.00    --  104.37 -61.00  60.00   69
  7  ω     29.00  56.00   1.00   20.00    --  104.37 -77.00-150.00   27
  8  ω     87.00 177.00   1.00   20.00    --  104.37  45.00-150.00   90
  9  ω     52.00 130.00   1.00   20.00    --  104.37 -45.00-180.00   78
 10  ω     72.00 137.00   1.00   20.00    --  104.37 -77.00-150.00   65
 11  ω     24.00 106.00   1.00   20.00    --  104.37 -94.00  60.00   82
 12  ω    103.00 128.00   1.00   20.00    --  104.37-146.00  51.00   25
 13  ω     31.00 111.00   1.00   20.00    --  104.37-125.00  60.00   80
 14  ω     23.00 106.00   1.00   20.00    --  104.37 -94.00-180.00   83
 15  ω     36.00 168.00   1.00   20.00    --  104.37   0.00-180.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0986869000
_diffrn_orient_matrix_UB_12      -0.0696010000
_diffrn_orient_matrix_UB_13      0.0141589000
_diffrn_orient_matrix_UB_21      0.0177855000
_diffrn_orient_matrix_UB_22      -0.0159869000
_diffrn_orient_matrix_UB_23      0.0629679000
_diffrn_orient_matrix_UB_31      -0.0920541000
_diffrn_orient_matrix_UB_32      0.0703251000
_diffrn_orient_matrix_UB_33      0.0043626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                14623
_reflns_number_total             16538
_reflns_odcompleteness_completeness 99.59
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         16538
_refine_ls_number_restraints     6852
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.943
_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)+(0.0483P)²+2.5675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1046
_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. Restrained distances
 Al2-O5 \\sim Al2-O5A \\sim Al2-O6A \\sim Al2-O6
 with sigma of 0.02
 O5-C64 \\sim O5A-C64A \\sim O6A-C68A \\sim O6-C68
 with sigma of 0.02
 F48A-C67A \\sim F48-C67 \\sim F47A-C67A \\sim F47-C67 \\sim F49-C67 \\sim
F49A-C67A \\sim F46-C66 ~
 F46A-C66A \\sim F44-C66 \\sim F44A-C66A \\sim F45-C66 \\sim F45A-C66A \\sim
F41-C65 \\sim F41A-C65A ~
 F42A-C65A \\sim F42-C65 \\sim F43-C65 \\sim F43A-C65A \\sim F54A-C70A \\sim
F54-C70 \\sim F55-C70 ~
 F55A-C70A \\sim F53A-C70A \\sim F53-C70 \\sim F56-C71 \\sim F56A-C71A \\sim
F57A-C71A \\sim F57-C71 ~
 F58-C71 \\sim F58A-C71A \\sim F50A-C69A \\sim F50-C69 \\sim F51A-C69A \\sim
F51-C69 \\sim F52A-C69A ~
 F52-C69 \\sim F26-C58 \\sim F26-C58A \\sim F25-C58 \\sim F25-C58A \\sim
F27A-C58A \\sim F27-C58 \\sim F30A-
 C59A \\sim F28-C59A \\sim F28-C59 \\sim F29-C59 \\sim F29-C59A \\sim F30-C59
\\sim F24A-C57A \\sim F23-
 C57A \\sim F23-C57 \\sim F24-C57 \\sim F22-C57 \\sim F22-C57A
 with sigma of 0.02
 C64A-C67A \\sim C67-C64 \\sim C66A-C64A \\sim C66-C64 \\sim C65-C64 \\sim
C64A-C65A \\sim C69-C68 ~
 C69A-C68A \\sim C71-C68 \\sim C68A-C71A \\sim C68A-C70A \\sim C70-C68 \\sim
C58A-C56 \\sim C58-C56 ~
 C59A-C56 \\sim C59-C56 \\sim C57A-C56 \\sim C57-C56
 with sigma of 0.02
 F52-F51 \\sim F51-F50 \\sim F52-F50 \\sim F50A-F52A \\sim F52A-F51A \\sim
F50A-F51A
 with sigma of 0.02
 C43-C47 \\sim C43A-C47A \\sim C37-C41
 with sigma of 0.02
 F2-C42A \\sim F2-C42 \\sim F1-C36
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A \\sim C42-C47 \\sim C42A-C47A \\sim C37-C36 \\sim
C41-C36
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F41 \\sim F42 \\sim F43 \\sim F44 \\sim F45 \\sim F46 \\sim F47 \\sim F48 \\sim
F49 \\sim O5 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim F41A \\sim F42A
\\sim F43A \\sim F44A \\sim F45A \\sim F46A \\sim F47A \\sim F48A \\sim F49A
\\sim O5A \\sim C64A \\sim C65A \\sim C66A \\sim C67A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
F50 \\sim F51 \\sim F52 \\sim F53 \\sim F54 \\sim F55 \\sim F56 \\sim F57 \\sim
F58 \\sim O6 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim F50A \\sim F51A
\\sim F52A \\sim F53A \\sim F54A \\sim F55A \\sim F56A \\sim F57A \\sim F58A
\\sim O6A \\sim C68A \\sim C69A \\sim C70A \\sim C71A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
F50 \\sim F50A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F22 \\sim F23 \\sim F25 \\sim F26 \\sim F28 \\sim F29 \\sim C56 \\sim F24 \\sim
F27 \\sim F30 \\sim C57 \\sim C58 \\sim C59 \\sim F24A \\sim F27A \\sim F30A
\\sim C57A \\sim C58A \\sim C59A: within 4A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 4A
H21 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C42A
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
4. Others
 Sof(F41A)=Sof(F42A)=Sof(F43A)=Sof(F44A)=Sof(F45A)=Sof(F46A)=Sof(F47A)=
 Sof(F48A)=Sof(F49A)=Sof(O5A)=Sof(C64A)=Sof(C65A)=Sof(C66A)=Sof(C67A)=1-FVAR(1)
 Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=Sof(F45)=Sof(F46)=Sof(F47)=Sof(F48)=
 Sof(F49)=Sof(O5)=Sof(C64)=Sof(C65)=Sof(C66)=Sof(C67)=FVAR(1)
 Sof(F50A)=Sof(F51A)=Sof(F52A)=Sof(F53A)=Sof(F54A)=Sof(F55A)=Sof(F56A)=
 Sof(F57A)=Sof(F58A)=Sof(O6A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=1-FVAR(2)
 Sof(F50)=Sof(F51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=Sof(F56)=Sof(F57)=
 Sof(F58)=Sof(O6)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(C71)=FVAR(2)
 Sof(F24A)=Sof(F27A)=Sof(F30A)=Sof(C57A)=Sof(C58A)=Sof(C59A)=1-FVAR(3)
 Sof(F24)=Sof(F27)=Sof(F30)=Sof(C57)=Sof(C58)=Sof(C59)=FVAR(3)
 Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=1-FVAR(4)
 Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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
Al1 Al 0.53498(4) 0.47030(3) 0.93668(2) 0.01339(10) Uani 1 1 d . . . . .
F3 F 0.500000 0.500000 1.000000 0.0231(3) Uani 1 2 d S . P . .
F4 F 0.75344(12) 0.37917(10) 0.85353(6) 0.0422(3) Uani 1 1 d . . . . .
F5 F 0.81573(11) 0.50698(9) 0.85154(5) 0.0343(3) Uani 1 1 d . . . . .
F6 F 0.93277(11) 0.39730(9) 0.87110(6) 0.0382(3) Uani 1 1 d . . . . .
F7 F 0.77699(10) 0.55321(7) 0.94829(5) 0.0292(2) Uani 1 1 d . . . . .
F8 F 0.94781(9) 0.49247(8) 0.94826(5) 0.0301(3) Uani 1 1 d . . . . .
F9 F 0.82326(10) 0.45554(8) 1.02073(5) 0.0297(2) Uani 1 1 d . . . . .
F10 F 0.93440(11) 0.31485(9) 0.98323(7) 0.0417(3) Uani 1 1 d . . . . .
F11 F 0.76001(11) 0.29221(8) 1.02474(5) 0.0353(3) Uani 1 1 d . . . . .
F12 F 0.80008(12) 0.25634(8) 0.94774(7) 0.0404(3) Uani 1 1 d . . . . .
F13 F 0.48020(14) 0.73655(10) 0.89680(7) 0.0503(4) Uani 1 1 d . . . . .
F14 F 0.66352(12) 0.71417(8) 0.87704(6) 0.0386(3) Uani 1 1 d . . . . .
F15 F 0.55787(13) 0.78653(8) 0.81251(6) 0.0389(3) Uani 1 1 d . . . . .
F16 F 0.70025(11) 0.65525(9) 0.78460(6) 0.0404(3) Uani 1 1 d . . . . .
F17 F 0.53699(13) 0.67824(10) 0.74455(5) 0.0442(3) Uani 1 1 d . . . . .
F18 F 0.59016(13) 0.54782(10) 0.78309(7) 0.0487(4) Uani 1 1 d . . . . .
F19 F 0.33251(11) 0.60784(10) 0.89119(6) 0.0427(3) Uani 1 1 d . . . . .
F20 F 0.36123(11) 0.56917(9) 0.81465(6) 0.0384(3) Uani 1 1 d . . . . .
F21 F 0.34643(11) 0.70512(9) 0.81212(7) 0.0439(3) Uani 1 1 d . . . . .
F22 F 0.47603(14) 0.25851(9) 0.99946(6) 0.0469(3) Uani 1 1 d D U . . .
F23 F 0.39272(13) 0.18018(8) 0.95403(6) 0.0419(3) Uani 1 1 d D U . . .
F25 F 0.48188(13) 0.38272(9) 0.83292(6) 0.0446(3) Uani 1 1 d D U . . .
F26 F 0.37397(14) 0.26813(9) 0.84530(6) 0.0428(3) Uani 1 1 d D U . . .
F28 F 0.18950(11) 0.26326(10) 0.92547(7) 0.0458(4) Uani 1 1 d D U . . .
F29 F 0.18549(11) 0.39394(10) 0.93464(8) 0.0519(4) Uani 1 1 d D U . . .
O1 O 0.65935(10) 0.40932(8) 0.94775(6) 0.0200(3) Uani 1 1 d . . . . .
O2 O 0.55803(12) 0.56472(9) 0.88619(6) 0.0286(3) Uani 1 1 d . . . . .
O3 O 0.41546(11) 0.40955(8) 0.93179(6) 0.0227(3) Uani 1 1 d . . . . .
C48 C 0.77903(15) 0.40737(11) 0.94136(8) 0.0183(3) Uani 1 1 d . . . . .
C49 C 0.82147(17) 0.42278(14) 0.87835(9) 0.0278(4) Uani 1 1 d . . . . .
C50 C 0.83365(16) 0.47841(12) 0.96471(8) 0.0208(3) Uani 1 1 d . . . . .
C51 C 0.81911(17) 0.31632(13) 0.97498(9) 0.0278(4) Uani 1 1 d . . . . .
C52 C 0.52353(15) 0.63211(11) 0.84515(8) 0.0192(3) Uani 1 1 d . . . . .
C53 C 0.55707(19) 0.71873(13) 0.85803(9) 0.0283(4) Uani 1 1 d . . . . .
C54 C 0.58826(18) 0.62834(14) 0.78822(9) 0.0307(4) Uani 1 1 d . . . . .
C55 C 0.38845(17) 0.62923(13) 0.84034(9) 0.0274(4) Uani 1 1 d . . . . .
C56 C 0.37517(15) 0.33556(11) 0.92133(8) 0.0193(3) Uani 1 1 d D U . . .
F24 F 0.55155(12) 0.25439(10) 0.91869(10) 0.0386(4) Uani 0.916(3) 1 d D U P A 1
F27 F 0.2927(2) 0.39524(16) 0.83434(10) 0.0498(6) Uani 0.916(3) 1 d D U P A 1
F30 F 0.2406(2) 0.29007(16) 1.00273(10) 0.0501(6) Uani 0.916(3) 1 d D U P A 1
C57 C 0.4495(2) 0.25528(14) 0.94917(10) 0.0283(5) Uani 0.916(3) 1 d D U P A 1
C58 C 0.3805(2) 0.34539(15) 0.85758(9) 0.0305(5) Uani 0.916(3) 1 d D U P A 1
C59 C 0.24534(19) 0.31999(15) 0.94690(11) 0.0323(5) Uani 0.916(3) 1 d D U P A 1
F24A F 0.2940(19) 0.2806(14) 1.0054(8) 0.040(4) Uani 0.084(3) 1 d D U P A 2
F27A F 0.5520(14) 0.2793(12) 0.8845(10) 0.042(4) Uani 0.084(3) 1 d D U P A 2
F30A F 0.252(2) 0.3992(19) 0.8501(9) 0.046(5) Uani 0.084(3) 1 d D U P A 2
C57A C 0.3806(14) 0.2562(8) 0.9718(6) 0.041(3) Uani 0.084(3) 1 d D U P A 2
C58A C 0.4461(12) 0.3107(9) 0.8709(5) 0.035(3) Uani 0.084(3) 1 d D U P A 2
C59A C 0.2447(11) 0.3460(8) 0.9035(7) 0.040(3) Uani 0.084(3) 1 d D U P A 2
Al2 Al 0.52410(4) 0.56294(3) 0.54712(2) 0.01595(10) Uani 1 1 d D . . . .
F31 F 0.500000 0.500000 0.500000 0.0258(3) Uani 1 2 d S . P B .
F32 F 0.56324(13) 0.77511(10) 0.56818(6) 0.0430(3) Uani 1 1 d . . . . .
F33 F 0.64807(11) 0.83205(9) 0.48641(6) 0.0373(3) Uani 1 1 d . . . . .
F34 F 0.48331(13) 0.88443(8) 0.51307(6) 0.0422(3) Uani 1 1 d . . . . .
F35 F 0.58835(11) 0.76375(8) 0.40390(5) 0.0327(3) Uani 1 1 d . . . . .
F36 F 0.46120(12) 0.86307(8) 0.40747(5) 0.0375(3) Uani 1 1 d . . . . .
F37 F 0.40332(12) 0.73567(9) 0.40564(5) 0.0366(3) Uani 1 1 d . . . . .
F38 F 0.28438(11) 0.81266(8) 0.48956(6) 0.0402(3) Uani 1 1 d . . . . .
F39 F 0.29003(10) 0.67347(8) 0.50563(6) 0.0358(3) Uani 1 1 d . . . . .
F40 F 0.33623(12) 0.73468(9) 0.56899(5) 0.0385(3) Uani 1 1 d . . . . .
O4 O 0.52720(12) 0.66718(8) 0.50561(6) 0.0253(3) Uani 1 1 d . . . . .
C60 C 0.47569(16) 0.74623(11) 0.49080(8) 0.0200(3) Uani 1 1 d . . . . .
C61 C 0.54326(19) 0.81099(13) 0.51454(9) 0.0278(4) Uani 1 1 d . . . . .
C62 C 0.48249(17) 0.77796(12) 0.42598(8) 0.0252(4) Uani 1 1 d . . . . .
C63 C 0.34408(18) 0.74209(13) 0.51391(9) 0.0292(4) Uani 1 1 d . . . . .
F41 F 0.4724(8) 0.4708(5) 0.7118(3) 0.0458(16) Uani 0.721(8) 1 d D U P B 1
F42 F 0.4942(5) 0.3929(5) 0.6507(4) 0.0329(10) Uani 0.721(8) 1 d D U P B 1
F43 F 0.3443(12) 0.3659(7) 0.7128(4) 0.0385(19) Uani 0.721(8) 1 d D U P B 1
F44 F 0.3018(3) 0.38887(17) 0.59566(17) 0.0444(8) Uani 0.721(8) 1 d D U P B 1
F45 F 0.1611(2) 0.41801(16) 0.65243(19) 0.0508(10) Uani 0.721(8) 1 d D U P B 1
F46 F 0.2044(4) 0.5089(2) 0.57137(16) 0.0389(8) Uani 0.721(8) 1 d D U P B 1
F47 F 0.2312(3) 0.5144(2) 0.72317(14) 0.0403(8) Uani 0.721(8) 1 d D U P B 1
F48 F 0.3541(3) 0.6174(2) 0.68123(14) 0.0316(7) Uani 0.721(8) 1 d D U P B 1
F49 F 0.1898(7) 0.6039(6) 0.6438(5) 0.0386(14) Uani 0.721(8) 1 d D U P B 1
F50 F 0.8543(9) 0.4333(6) 0.5458(3) 0.0632(17) Uani 0.607(16) 1 d D U P B 1
F51 F 0.7505(9) 0.3813(8) 0.6247(5) 0.051(2) Uani 0.607(16) 1 d D U P B 1
F52 F 0.9226(8) 0.4377(8) 0.6239(4) 0.0396(14) Uani 0.607(16) 1 d D U P B 1
F53 F 0.8454(6) 0.6045(3) 0.49312(17) 0.0360(10) Uani 0.607(16) 1 d D U P B 1
F54 F 0.9582(6) 0.6059(5) 0.5587(3) 0.0390(11) Uani 0.607(16) 1 d D U P B 1
F55 F 0.7978(11) 0.6882(7) 0.5435(4) 0.0359(17) Uani 0.607(16) 1 d D U P B 1
F56 F 0.6531(5) 0.6145(4) 0.6404(3) 0.0375(9) Uani 0.607(16) 1 d D U P B 1
F57 F 0.8359(6) 0.5946(6) 0.6573(4) 0.0424(12) Uani 0.607(16) 1 d D U P B 1
F58 F 0.7115(7) 0.4852(6) 0.6833(3) 0.0442(12) Uani 0.607(16) 1 d D U P B 1
O5 O 0.4139(4) 0.5488(3) 0.59825(19) 0.0232(9) Uani 0.721(8) 1 d D U P B 1
O6 O 0.6641(4) 0.5272(4) 0.5625(2) 0.0218(9) Uani 0.607(16) 1 d D U P B 1
C64 C 0.3431(5) 0.4981(4) 0.6408(2) 0.0163(10) Uani 0.721(8) 1 d D U P B 1
C65 C 0.4158(6) 0.4281(5) 0.6805(3) 0.0255(11) Uani 0.721(8) 1 d D U P B 1
C66 C 0.2502(4) 0.4534(3) 0.6143(2) 0.0335(9) Uani 0.721(8) 1 d D U P B 1
C67 C 0.2774(4) 0.5589(3) 0.6729(2) 0.0264(9) Uani 0.721(8) 1 d D U P B 1
C68 C 0.7671(7) 0.5363(7) 0.5856(3) 0.0206(15) Uani 0.607(16) 1 d D U P B 1
C69 C 0.8245(9) 0.4447(6) 0.5964(4) 0.0329(17) Uani 0.607(16) 1 d D U P B 1
C70 C 0.8468(7) 0.6094(6) 0.5453(3) 0.0268(14) Uani 0.607(16) 1 d D U P B 1
C71 C 0.7419(7) 0.5582(6) 0.6428(4) 0.0336(15) Uani 0.607(16) 1 d D U P B 1
F41A F 0.4849(19) 0.4599(11) 0.7067(8) 0.036(3) Uani 0.279(8) 1 d D U P B 2
F42A F 0.4650(13) 0.3845(14) 0.6487(10) 0.040(3) Uani 0.279(8) 1 d D U P B 2
F43A F 0.349(3) 0.3745(18) 0.7194(11) 0.035(4) Uani 0.279(8) 1 d D U P B 2
F44A F 0.2504(9) 0.3783(4) 0.6187(4) 0.0461(18) Uani 0.279(8) 1 d D U P B 2
F45A F 0.1389(6) 0.4452(8) 0.6765(3) 0.060(2) Uani 0.279(8) 1 d D U P B 2
F46A F 0.1652(7) 0.5070(6) 0.5889(4) 0.0382(18) Uani 0.279(8) 1 d D U P B 2
F47A F 0.2773(11) 0.5314(7) 0.7278(3) 0.051(2) Uani 0.279(8) 1 d D U P B 2
F48A F 0.3967(12) 0.6245(7) 0.6682(5) 0.054(2) Uani 0.279(8) 1 d D U P B 2
F49A F 0.2078(18) 0.6120(15) 0.6509(11) 0.040(4) Uani 0.279(8) 1 d D U P B 2
F50A F 0.8842(6) 0.4398(8) 0.5454(4) 0.0341(16) Uani 0.393(16) 1 d D U P B 2
F51A F 0.7625(12) 0.3821(11) 0.6152(6) 0.0324(18) Uani 0.393(16) 1 d D U P B 2
F52A F 0.9153(14) 0.4492(13) 0.6303(6) 0.049(3) Uani 0.393(16) 1 d D U P B 2
F53A F 0.7952(11) 0.5996(5) 0.4938(3) 0.0446(17) Uani 0.393(16) 1 d D U P B 2
F54A F 0.9408(9) 0.5983(8) 0.5445(5) 0.047(2) Uani 0.393(16) 1 d D U P B 2
F55A F 0.8022(19) 0.6832(10) 0.5544(7) 0.039(2) Uani 0.393(16) 1 d D U P B 2
F56A F 0.6857(11) 0.6235(7) 0.6502(5) 0.052(2) Uani 0.393(16) 1 d D U P B 2
F57A F 0.8713(11) 0.5905(10) 0.6545(6) 0.048(2) Uani 0.393(16) 1 d D U P B 2
F58A F 0.7371(11) 0.4952(8) 0.6918(5) 0.0438(19) Uani 0.393(16) 1 d D U P B 2
O5A O 0.3958(11) 0.5348(9) 0.5900(5) 0.024(2) Uani 0.279(8) 1 d D U P B 2
O6A O 0.6451(8) 0.5275(6) 0.5804(5) 0.0334(17) Uani 0.393(16) 1 d D U P B 2
C64A C 0.3285(15) 0.5041(12) 0.6393(7) 0.028(3) Uani 0.279(8) 1 d D U P B 2
C65A C 0.4037(18) 0.4348(14) 0.6768(8) 0.035(3) Uani 0.279(8) 1 d D U P B 2
C66A C 0.2169(11) 0.4537(7) 0.6323(4) 0.037(2) Uani 0.279(8) 1 d D U P B 2
C67A C 0.3046(13) 0.5715(11) 0.6741(6) 0.037(3) Uani 0.279(8) 1 d D U P B 2
C68A C 0.7585(12) 0.5345(10) 0.5929(6) 0.025(3) Uani 0.393(16) 1 d D U P B 2
C69A C 0.8341(13) 0.4515(11) 0.5936(6) 0.037(3) Uani 0.393(16) 1 d D U P B 2
C70A C 0.8236(12) 0.6043(11) 0.5442(6) 0.036(2) Uani 0.393(16) 1 d D U P B 2
C71A C 0.7647(12) 0.5626(8) 0.6476(6) 0.033(2) Uani 0.393(16) 1 d D U P B 2
Mg1 Mg 0.88365(5) 0.95601(4) 0.76243(2) 0.01774(12) Uani 1 1 d . . . . .
F1 F 0.71189(9) 0.97812(8) 0.75351(5) 0.0276(2) Uani 1 1 d D . . . .
F2 F 0.85317(10) 0.83190(7) 0.79246(5) 0.0303(3) Uani 1 1 d D . . . .
N1 N 0.95468(12) 1.02711(9) 0.80648(6) 0.0150(3) Uani 1 1 d . . . . .
N2 N 0.96830(12) 0.99471(9) 0.68730(6) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.98293(14) 1.10719(11) 0.77476(7) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.99140(15) 1.12742(11) 0.71520(7) 0.0166(3) Uani 1 1 d . . . . .
H2 H 0.995604 1.188399 0.698783 0.020 Uiso 1 1 calc R U . . .
C3 C 0.99519(14) 1.07964(11) 0.67383(7) 0.0156(3) Uani 1 1 d . . . . .
C4 C 1.00407(16) 1.18837(11) 0.79726(7) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.99369(17) 1.17251(12) 0.86115(8) 0.0226(4) Uani 1 1 d . . . . .
H5A H 0.916152 1.146865 0.876329 0.034 Uiso 1 1 calc R U . . .
H5B H 1.002427 1.227895 0.870835 0.034 Uiso 1 1 calc R U . . .
H5C H 1.055857 1.132614 0.877209 0.034 Uiso 1 1 calc R U . . .
C6 C 1.12729(18) 1.22673(13) 0.77565(9) 0.0282(4) Uani 1 1 d . . . . .
H6A H 1.187263 1.182984 0.788939 0.042 Uiso 1 1 calc R U . . .
H6B H 1.139937 1.277821 0.789686 0.042 Uiso 1 1 calc R U . . .
H6C H 1.133444 1.243897 0.734499 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9093(2) 1.25682(13) 0.77520(9) 0.0300(4) Uani 1 1 d . . . . .
H7A H 0.915448 1.272380 0.734054 0.045 Uiso 1 1 calc R U . . .
H7B H 0.921775 1.308882 0.788243 0.045 Uiso 1 1 calc R U . . .
H7C H 0.830514 1.232534 0.789332 0.045 Uiso 1 1 calc R U . . .
C8 C 1.02551(17) 1.13749(11) 0.61335(7) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.9248(2) 1.20343(15) 0.59973(9) 0.0378(5) Uani 1 1 d . . . . .
H9A H 0.849498 1.172185 0.603513 0.057 Uiso 1 1 calc R U . . .
H9B H 0.939142 1.239595 0.561171 0.057 Uiso 1 1 calc R U . . .
H9C H 0.921566 1.240487 0.625835 0.057 Uiso 1 1 calc R U . . .
C10 C 1.1434(2) 1.18605(14) 0.61117(9) 0.0341(5) Uani 1 1 d . . . . .
H10A H 1.134216 1.226118 0.635294 0.051 Uiso 1 1 calc R U . . .
H10B H 1.165589 1.218989 0.572454 0.051 Uiso 1 1 calc R U . . .
H10C H 1.205235 1.143861 0.624396 0.051 Uiso 1 1 calc R U . . .
C11 C 1.03674(19) 1.09142(13) 0.56617(8) 0.0273(4) Uani 1 1 d . . . . .
H11A H 1.102544 1.050427 0.572075 0.041 Uiso 1 1 calc R U . . .
H11B H 1.051591 1.134569 0.530003 0.041 Uiso 1 1 calc R U . . .
H11C H 0.963289 1.059711 0.566171 0.041 Uiso 1 1 calc R U . . .
C12 C 0.96048(16) 0.99265(11) 0.86642(7) 0.0170(3) Uani 1 1 d . . . . .
C13 C 1.06894(16) 0.96495(11) 0.88903(8) 0.0199(3) Uani 1 1 d . . . . .
C14 C 1.06811(18) 0.92090(13) 0.94586(8) 0.0257(4) Uani 1 1 d . . . . .
H14 H 1.140791 0.902141 0.961470 0.031 Uiso 1 1 calc R U . . .
C15 C 0.96428(19) 0.90399(13) 0.97986(8) 0.0296(4) Uani 1 1 d . . . . .
H15 H 0.965470 0.873000 1.018220 0.036 Uiso 1 1 calc R U . . .
C16 C 0.85884(18) 0.93250(13) 0.95763(8) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.787654 0.921602 0.981270 0.031 Uiso 1 1 calc R U . . .
C17 C 0.85412(16) 0.97703(11) 0.90116(8) 0.0194(3) Uani 1 1 d . . . . .
C18 C 1.18790(16) 0.97972(13) 0.85510(8) 0.0236(4) Uani 1 1 d . . . . .
H18 H 1.175017 1.014014 0.816004 0.028 Uiso 1 1 calc R U . . .
C19 C 1.27436(19) 1.03069(16) 0.87994(10) 0.0342(5) Uani 1 1 d . . . . .
H19A H 1.238268 1.085667 0.883003 0.051 Uiso 1 1 calc R U . . .
H19B H 1.347467 1.042778 0.855351 0.051 Uiso 1 1 calc R U . . .
H19C H 1.292368 0.996053 0.917274 0.051 Uiso 1 1 calc R U . . .
C20 C 1.2435(2) 0.89305(16) 0.85236(12) 0.0421(6) Uani 1 1 d . . . . .
H20A H 1.257144 0.858734 0.890387 0.063 Uiso 1 1 calc R U . . .
H20B H 1.318953 0.903752 0.829505 0.063 Uiso 1 1 calc R U . . .
H20C H 1.190182 0.860997 0.835441 0.063 Uiso 1 1 calc R U . . .
C21 C 0.73454(16) 1.00725(12) 0.88009(8) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.747322 1.040378 0.839767 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6728(2) 1.06764(16) 0.91267(11) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.656071 1.035600 0.952049 0.057 Uiso 1 1 calc R U . . .
H22B H 0.598661 1.088344 0.896206 0.057 Uiso 1 1 calc R U . . .
H22C H 0.724479 1.117463 0.910534 0.057 Uiso 1 1 calc R U . . .
C23 C 0.65313(18) 0.92963(13) 0.88360(9) 0.0289(4) Uani 1 1 d . . . . .
H23A H 0.692350 0.890573 0.863210 0.043 Uiso 1 1 calc R U . . .
H23B H 0.579354 0.950556 0.866791 0.043 Uiso 1 1 calc R U . . .
H23C H 0.635632 0.898117 0.923026 0.043 Uiso 1 1 calc R U . . .
C24 C 0.98964(15) 0.93433(10) 0.65300(7) 0.0163(3) Uani 1 1 d . . . . .
C25 C 1.10279(16) 0.89862(12) 0.64852(8) 0.0205(3) Uani 1 1 d . . . . .
C26 C 1.11779(18) 0.83220(13) 0.62133(9) 0.0269(4) Uani 1 1 d . . . . .
H26 H 1.193902 0.807697 0.618052 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0246(2) 0.80116(13) 0.59901(9) 0.0300(4) Uani 1 1 d . . . . .
H27 H 1.036572 0.755588 0.580903 0.036 Uiso 1 1 calc R U . . .
C28 C 0.91413(18) 0.83694(12) 0.60329(8) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.850321 0.815806 0.587740 0.030 Uiso 1 1 calc R U . . .
C29 C 0.89410(16) 0.90367(11) 0.63002(7) 0.0189(3) Uani 1 1 d . . . . .
C30 C 1.20967(16) 0.92688(13) 0.67320(9) 0.0258(4) Uani 1 1 d . . . . .
H30 H 1.185380 0.974503 0.691180 0.031 Uiso 1 1 calc R U . . .
C31 C 1.2549(2) 0.85038(18) 0.71796(11) 0.0457(6) Uani 1 1 d . . . . .
H31A H 1.279433 0.803389 0.700758 0.069 Uiso 1 1 calc R U . . .
H31B H 1.191676 0.829235 0.747567 0.069 Uiso 1 1 calc R U . . .
H31C H 1.322426 0.869539 0.734216 0.069 Uiso 1 1 calc R U . . .
C32 C 1.31078(19) 0.96042(17) 0.62819(10) 0.0388(5) Uani 1 1 d . . . . .
H32A H 1.375409 0.981940 0.645149 0.058 Uiso 1 1 calc R U . . .
H32B H 1.282133 1.007805 0.598379 0.058 Uiso 1 1 calc R U . . .
H32C H 1.339438 0.912968 0.612271 0.058 Uiso 1 1 calc R U . . .
C33 C 0.76967(16) 0.94018(12) 0.63168(8) 0.0232(4) Uani 1 1 d . . . . .
H33 H 0.770560 0.989561 0.649705 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7279(2) 0.97511(14) 0.57243(10) 0.0330(5) Uani 1 1 d . . . . .
H34A H 0.780340 1.022566 0.550978 0.050 Uiso 1 1 calc R U . . .
H34B H 0.647059 0.996840 0.575104 0.050 Uiso 1 1 calc R U . . .
H34C H 0.729580 0.928211 0.553399 0.050 Uiso 1 1 calc R U . . .
C35 C 0.68198(18) 0.87124(14) 0.66688(9) 0.0300(4) Uani 1 1 d . . . . .
H35A H 0.676912 0.823446 0.648920 0.045 Uiso 1 1 calc R U . . .
H35B H 0.603908 0.897443 0.669639 0.045 Uiso 1 1 calc R U . . .
H35C H 0.709043 0.848750 0.704575 0.045 Uiso 1 1 calc R U . . .
C36 C 0.62446(16) 1.04315(13) 0.74360(8) 0.0241(4) Uani 1 1 d D . . . .
C37 C 0.51107(17) 1.01479(14) 0.74588(9) 0.0282(4) Uani 1 1 d D . . . .
H37 H 0.491989 0.954781 0.752920 0.034 Uiso 1 1 calc R U . . .
C38 C 0.42467(18) 1.07873(15) 0.73729(9) 0.0322(4) Uani 1 1 d . . . . .
H38 H 0.344170 1.062592 0.737969 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4549(2) 1.16537(15) 0.72781(9) 0.0351(5) Uani 1 1 d . . . . .
H39 H 0.394989 1.208289 0.722776 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5726(2) 1.19017(15) 0.72557(10) 0.0361(5) Uani 1 1 d . . . . .
H40 H 0.592899 1.249899 0.718937 0.043 Uiso 1 1 calc R U . . .
C41 C 0.66065(18) 1.12758(14) 0.73303(9) 0.0293(4) Uani 1 1 d D . . . .
H41 H 0.741827 1.142878 0.730877 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9291(14) 0.7579(8) 0.8012(5) 0.0224(15) Uani 0.69(2) 1 d D U P C 1
C43 C 0.9491(9) 0.7231(7) 0.7564(4) 0.0233(13) Uani 0.69(2) 1 d D U P C 1
H43 H 0.914331 0.746577 0.721964 0.028 Uiso 0.69(2) 1 calc R U P C 1
C44 C 1.0234(7) 0.6513(5) 0.7639(4) 0.0307(14) Uani 0.69(2) 1 d . U P C 1
H44 H 1.039668 0.624091 0.734202 0.037 Uiso 0.69(2) 1 calc R U P C 1
C45 C 1.0734(6) 0.6196(5) 0.8142(5) 0.0376(16) Uani 0.69(2) 1 d . U P C 1
H45 H 1.122288 0.569780 0.818914 0.045 Uiso 0.69(2) 1 calc R U P C 1
C46 C 1.0542(6) 0.6585(6) 0.8582(4) 0.0355(16) Uani 0.69(2) 1 d . U P C 1
H46 H 1.090594 0.636181 0.892284 0.043 Uiso 0.69(2) 1 calc R U P C 1
C47 C 0.9805(8) 0.7311(7) 0.8518(4) 0.0321(16) Uani 0.69(2) 1 d D U P C 1
H47 H 0.966537 0.760462 0.880515 0.039 Uiso 0.69(2) 1 calc R U P C 1
C42A C 0.936(3) 0.763(2) 0.8040(11) 0.030(3) Uani 0.31(2) 1 d D U P C 2
C43A C 0.966(2) 0.7191(18) 0.7645(9) 0.031(3) Uani 0.31(2) 1 d D U P C 2
H43A H 0.941930 0.738147 0.727383 0.038 Uiso 0.31(2) 1 calc R U P C 2
C44A C 1.0344(16) 0.6461(12) 0.7811(9) 0.033(3) Uani 0.31(2) 1 d . U P C 2
H44A H 1.055968 0.611434 0.755954 0.040 Uiso 0.31(2) 1 calc R U P C 2
C45A C 1.0706(14) 0.6241(11) 0.8348(9) 0.032(3) Uani 0.31(2) 1 d . U P C 2
H45A H 1.122013 0.576222 0.846093 0.039 Uiso 0.31(2) 1 calc R U P C 2
C46A C 1.0316(16) 0.6725(11) 0.8730(9) 0.039(3) Uani 0.31(2) 1 d . U P C 2
H46A H 1.057717 0.656116 0.909786 0.046 Uiso 0.31(2) 1 calc R U P C 2
C47A C 0.9581(18) 0.7418(14) 0.8592(8) 0.032(3) Uani 0.31(2) 1 d D U P C 2
H47A H 0.926028 0.772258 0.885254 0.038 Uiso 0.31(2) 1 calc R U P C 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
Al1 F3 1.7660(5) . ?
Al1 O1 1.7026(12) . ?
Al1 O2 1.6942(14) . ?
Al1 O3 1.7057(13) . ?
F4 C49 1.328(2) . ?
F5 C49 1.335(3) . ?
F6 C49 1.335(2) . ?
F7 C50 1.329(2) . ?
F8 C50 1.332(2) . ?
F9 C50 1.334(2) . ?
F10 C51 1.339(2) . ?
F11 C51 1.321(3) . ?
F12 C51 1.332(2) . ?
F13 C53 1.329(3) . ?
F14 C53 1.325(3) . ?
F15 C53 1.341(2) . ?
F16 C54 1.335(2) . ?
F17 C54 1.333(3) . ?
F18 C54 1.320(3) . ?
F19 C55 1.327(2) . ?
F20 C55 1.329(3) . ?
F21 C55 1.332(2) . ?
F22 C57 1.316(3) . ?
F22 C57A 1.330(13) . ?
F23 C57 1.338(2) . ?
F23 C57A 1.393(12) . ?
F25 C58 1.330(3) . ?
F25 C58A 1.325(13) . ?
F26 C58 1.346(3) . ?
F26 C58A 1.360(12) . ?
F28 C59 1.347(2) . ?
F28 C59A 1.421(13) . ?
F29 C59 1.329(3) . ?
F29 C59A 1.356(13) . ?
O1 C48 1.356(2) . ?
O2 C52 1.349(2) . ?
O3 C56 1.362(2) . ?
C48 C49 1.552(3) . ?
C48 C50 1.552(2) . ?
C48 C51 1.554(3) . ?
C52 C53 1.552(3) . ?
C52 C54 1.552(3) . ?
C52 C55 1.549(2) . ?
C56 C57 1.557(3) . ?
C56 C58 1.540(3) . ?
C56 C59 1.554(3) . ?
C56 C57A 1.533(13) . ?
C56 C58A 1.566(13) . ?
C56 C59A 1.572(13) . ?
F24 C57 1.334(3) . ?
F27 C58 1.337(3) . ?
F30 C59 1.336(3) . ?
F24A C57A 1.355(14) . ?
F27A C58A 1.329(13) . ?
F30A C59A 1.369(14) . ?
Al2 F31 1.7611(5) . ?
Al2 O4 1.7083(14) . ?
Al2 O5 1.682(4) . ?
Al2 O6 1.719(4) . ?
Al2 O5A 1.725(10) . ?
Al2 O6A 1.672(7) . ?
F32 C61 1.337(2) . ?
F33 C61 1.331(3) . ?
F34 C61 1.339(2) . ?
F35 C62 1.323(2) . ?
F36 C62 1.338(2) . ?
F37 C62 1.332(2) . ?
F38 C63 1.333(2) . ?
F39 C63 1.328(3) . ?
F40 C63 1.333(3) . ?
O4 C60 1.355(2) . ?
C60 C61 1.549(3) . ?
C60 C62 1.547(3) . ?
C60 C63 1.554(3) . ?
F41 C65 1.355(6) . ?
F42 C65 1.323(6) . ?
F43 C65 1.337(6) . ?
F44 C66 1.340(5) . ?
F45 C66 1.350(5) . ?
F46 C66 1.328(5) . ?
F47 C67 1.332(5) . ?
F48 C67 1.348(5) . ?
F49 C67 1.358(6) . ?
F50 C69 1.329(8) . ?
F51 C69 1.333(8) . ?
F52 C69 1.338(8) . ?
F53 C70 1.315(7) . ?
F54 C70 1.329(8) . ?
F55 C70 1.357(8) . ?
F56 C71 1.334(8) . ?
F57 C71 1.337(8) . ?
F58 C71 1.351(8) . ?
O5 C64 1.359(5) . ?
O6 C68 1.364(8) . ?
C64 C65 1.557(6) . ?
C64 C66 1.555(5) . ?
C64 C67 1.554(6) . ?
C68 C69 1.558(8) . ?
C68 C70 1.564(8) . ?
C68 C71 1.549(9) . ?
F41A C65A 1.350(13) . ?
F42A C65A 1.345(13) . ?
F43A C65A 1.345(14) . ?
F44A C66A 1.371(10) . ?
F45A C66A 1.333(10) . ?
F46A C66A 1.352(10) . ?
F47A C67A 1.330(12) . ?
F48A C67A 1.327(12) . ?
F49A C67A 1.357(13) . ?
F50A C69A 1.338(12) . ?
F51A C69A 1.346(12) . ?
F52A C69A 1.335(12) . ?
F53A C70A 1.333(12) . ?
F54A C70A 1.332(11) . ?
F55A C70A 1.358(12) . ?
F56A C71A 1.323(11) . ?
F57A C71A 1.333(11) . ?
F58A C71A 1.339(11) . ?
O5A C64A 1.365(14) . ?
O6A C68A 1.360(12) . ?
C64A C65A 1.541(13) . ?
C64A C66A 1.552(13) . ?
C64A C67A 1.551(13) . ?
C68A C69A 1.564(12) . ?
C68A C70A 1.554(12) . ?
C68A C71A 1.539(12) . ?
Mg1 F1 1.9960(12) . ?
Mg1 F2 1.9464(13) . ?
Mg1 N1 1.9797(15) . ?
Mg1 N2 1.9745(15) . ?
F1 C36 1.413(2) . ?
F2 C42 1.432(6) . ?
F2 C42A 1.424(13) . ?
N1 C1 1.340(2) . ?
N1 C12 1.447(2) . ?
N2 C3 1.339(2) . ?
N2 C24 1.445(2) . ?
C1 C2 1.420(2) . ?
C1 C4 1.562(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(2) . ?
C3 C8 1.554(2) . ?
C4 C5 1.530(2) . ?
C4 C6 1.533(3) . ?
C4 C7 1.548(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.539(3) . ?
C8 C10 1.544(3) . ?
C8 C11 1.529(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.410(3) . ?
C12 C17 1.412(2) . ?
C13 C14 1.398(3) . ?
C13 C18 1.521(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(3) . ?
C17 C21 1.520(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.540(3) . ?
C18 C20 1.525(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.537(3) . ?
C21 C23 1.532(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.406(2) . ?
C24 C29 1.411(2) . ?
C25 C26 1.395(3) . ?
C25 C30 1.523(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(2) . ?
C29 C33 1.522(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.531(3) . ?
C30 C32 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.536(3) . ?
C33 C35 1.533(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.362(3) . ?
C36 C41 1.363(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(7) . ?
C42 C47 1.384(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(10) . ?
C47 H47 0.9500 . ?
C42A C43A 1.359(13) . ?
C42A C47A 1.363(13) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.38(3) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.376(16) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.410(17) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.36(2) . ?
C47A H47A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 F3 104.96(5) . . ?
O1 Al1 O3 112.07(7) . . ?
O2 Al1 F3 106.04(6) . . ?
O2 Al1 O1 112.80(7) . . ?
O2 Al1 O3 116.51(7) . . ?
O3 Al1 F3 103.07(5) . . ?
Al1 F3 Al1 180.0 . 2_667 ?
C48 O1 Al1 147.03(12) . . ?
C52 O2 Al1 153.55(12) . . ?
C56 O3 Al1 147.10(12) . . ?
O1 C48 C49 110.27(15) . . ?
O1 C48 C50 110.49(14) . . ?
O1 C48 C51 107.74(14) . . ?
C49 C48 C50 109.15(15) . . ?
C49 C48 C51 109.96(15) . . ?
C50 C48 C51 109.22(15) . . ?
F4 C49 F5 107.61(17) . . ?
F4 C49 F6 107.84(16) . . ?
F4 C49 C48 110.47(16) . . ?
F5 C49 F6 107.71(17) . . ?
F5 C49 C48 110.82(16) . . ?
F6 C49 C48 112.21(17) . . ?
F7 C50 F8 108.27(15) . . ?
F7 C50 F9 106.96(15) . . ?
F7 C50 C48 110.55(14) . . ?
F8 C50 F9 107.76(14) . . ?
F8 C50 C48 112.59(15) . . ?
F9 C50 C48 110.50(15) . . ?
F10 C51 C48 112.17(16) . . ?
F11 C51 F10 107.69(18) . . ?
F11 C51 F12 107.63(17) . . ?
F11 C51 C48 111.06(15) . . ?
F12 C51 F10 107.34(15) . . ?
F12 C51 C48 110.74(17) . . ?
O2 C52 C53 109.25(15) . . ?
O2 C52 C54 109.40(16) . . ?
O2 C52 C55 111.19(15) . . ?
C53 C52 C54 108.72(15) . . ?
C55 C52 C53 109.42(15) . . ?
C55 C52 C54 108.83(16) . . ?
F13 C53 F15 107.29(17) . . ?
F13 C53 C52 110.58(17) . . ?
F14 C53 F13 108.00(17) . . ?
F14 C53 F15 107.44(17) . . ?
F14 C53 C52 110.99(16) . . ?
F15 C53 C52 112.33(16) . . ?
F16 C54 C52 110.86(17) . . ?
F17 C54 F16 107.49(17) . . ?
F17 C54 C52 112.20(17) . . ?
F18 C54 F16 107.40(17) . . ?
F18 C54 F17 108.08(18) . . ?
F18 C54 C52 110.62(17) . . ?
F19 C55 F20 107.29(17) . . ?
F19 C55 F21 108.11(17) . . ?
F19 C55 C52 109.85(16) . . ?
F20 C55 F21 108.07(17) . . ?
F20 C55 C52 110.68(16) . . ?
F21 C55 C52 112.66(16) . . ?
O3 C56 C57 111.29(15) . . ?
O3 C56 C58 110.13(15) . . ?
O3 C56 C59 108.05(15) . . ?
O3 C56 C57A 112.5(5) . . ?
O3 C56 C58A 113.4(4) . . ?
O3 C56 C59A 111.5(5) . . ?
C58 C56 C57 109.03(17) . . ?
C58 C56 C59 109.96(17) . . ?
C59 C56 C57 108.36(17) . . ?
C57A C56 C58A 106.1(8) . . ?
C57A C56 C59A 108.8(8) . . ?
C58A C56 C59A 104.0(7) . . ?
F22 C57 F23 108.38(18) . . ?
F22 C57 C56 110.99(18) . . ?
F22 C57 F24 106.86(19) . . ?
F23 C57 C56 112.09(17) . . ?
F24 C57 F23 108.10(18) . . ?
F24 C57 C56 110.23(18) . . ?
F25 C58 F26 107.03(19) . . ?
F25 C58 C56 110.43(17) . . ?
F25 C58 F27 107.7(2) . . ?
F26 C58 C56 112.13(17) . . ?
F27 C58 F26 108.3(2) . . ?
F27 C58 C56 111.1(2) . . ?
F28 C59 C56 111.18(17) . . ?
F29 C59 F28 106.95(19) . . ?
F29 C59 C56 110.19(18) . . ?
F29 C59 F30 108.1(2) . . ?
F30 C59 F28 109.1(2) . . ?
F30 C59 C56 111.2(2) . . ?
F22 C57A F23 104.4(9) . . ?
F22 C57A C56 111.7(10) . . ?
F22 C57A F24A 102.3(14) . . ?
F23 C57A C56 110.5(9) . . ?
F24A C57A F23 130.2(16) . . ?
F24A C57A C56 97.3(11) . . ?
F25 C58A F26 106.5(9) . . ?
F25 C58A C56 109.2(9) . . ?
F25 C58A F27A 97.9(13) . . ?
F26 C58A C56 109.8(8) . . ?
F27A C58A F26 120.7(13) . . ?
F27A C58A C56 111.6(13) . . ?
F28 C59A C56 106.3(9) . . ?
F29 C59A F28 101.4(9) . . ?
F29 C59A C56 107.7(9) . . ?
F29 C59A F30A 104.1(16) . . ?
F30A C59A F28 130.1(18) . . ?
F30A C59A C56 105.7(15) . . ?
O4 Al2 F31 103.42(5) . . ?
O4 Al2 O6 111.1(2) . . ?
O4 Al2 O5A 114.4(5) . . ?
O5 Al2 F31 111.08(16) . . ?
O5 Al2 O4 111.08(19) . . ?
O5 Al2 O6 120.4(3) . . ?
O6 Al2 F31 97.70(18) . . ?
O5A Al2 F31 97.6(4) . . ?
O6A Al2 F31 109.2(4) . . ?
O6A Al2 O4 117.2(3) . . ?
O6A Al2 O5A 112.5(6) . . ?
Al2 F31 Al2 180.0 . 2_666 ?
C60 O4 Al2 149.01(13) . . ?
O4 C60 C61 109.01(15) . . ?
O4 C60 C62 108.75(15) . . ?
O4 C60 C63 111.41(15) . . ?
C61 C60 C63 109.13(16) . . ?
C62 C60 C61 109.52(15) . . ?
C62 C60 C63 109.01(15) . . ?
F32 C61 F34 107.02(17) . . ?
F32 C61 C60 110.34(17) . . ?
F33 C61 F32 107.09(17) . . ?
F33 C61 F34 108.29(17) . . ?
F33 C61 C60 111.18(16) . . ?
F34 C61 C60 112.68(17) . . ?
F35 C62 F36 107.22(16) . . ?
F35 C62 F37 107.97(16) . . ?
F35 C62 C60 110.95(16) . . ?
F36 C62 C60 112.80(16) . . ?
F37 C62 F36 107.40(16) . . ?
F37 C62 C60 110.29(16) . . ?
F38 C63 C60 112.45(16) . . ?
F39 C63 F38 107.64(17) . . ?
F39 C63 F40 107.69(17) . . ?
F39 C63 C60 110.72(16) . . ?
F40 C63 F38 107.83(16) . . ?
F40 C63 C60 110.33(17) . . ?
C64 O5 Al2 152.3(5) . . ?
C68 O6 Al2 149.5(6) . . ?
O5 C64 C65 111.3(5) . . ?
O5 C64 C66 107.9(4) . . ?
O5 C64 C67 107.6(4) . . ?
C66 C64 C65 110.0(4) . . ?
C67 C64 C65 111.4(5) . . ?
C67 C64 C66 108.5(4) . . ?
F41 C65 C64 106.0(6) . . ?
F42 C65 F41 109.8(7) . . ?
F42 C65 F43 109.4(8) . . ?
F42 C65 C64 110.0(6) . . ?
F43 C65 F41 111.3(8) . . ?
F43 C65 C64 110.4(7) . . ?
F44 C66 F45 107.6(3) . . ?
F44 C66 C64 109.4(3) . . ?
F45 C66 C64 111.2(4) . . ?
F46 C66 F44 108.5(4) . . ?
F46 C66 F45 108.3(3) . . ?
F46 C66 C64 111.8(4) . . ?
F47 C67 F48 107.3(4) . . ?
F47 C67 F49 108.6(6) . . ?
F47 C67 C64 111.5(4) . . ?
F48 C67 F49 107.5(5) . . ?
F48 C67 C64 109.7(4) . . ?
F49 C67 C64 112.1(6) . . ?
O6 C68 C69 104.4(7) . . ?
O6 C68 C70 110.9(6) . . ?
O6 C68 C71 110.8(7) . . ?
C69 C68 C70 113.0(7) . . ?
C71 C68 C69 108.2(7) . . ?
C71 C68 C70 109.3(7) . . ?
F50 C69 F51 109.3(7) . . ?
F50 C69 F52 107.8(7) . . ?
F50 C69 C68 105.3(8) . . ?
F51 C69 F52 107.7(7) . . ?
F51 C69 C68 112.7(9) . . ?
F52 C69 C68 113.8(8) . . ?
F53 C70 F54 108.7(6) . . ?
F53 C70 F55 102.8(7) . . ?
F53 C70 C68 110.5(6) . . ?
F54 C70 F55 112.1(9) . . ?
F54 C70 C68 112.9(7) . . ?
F55 C70 C68 109.5(8) . . ?
F56 C71 F57 107.4(7) . . ?
F56 C71 F58 108.4(7) . . ?
F56 C71 C68 110.5(7) . . ?
F57 C71 F58 108.8(8) . . ?
F57 C71 C68 111.6(8) . . ?
F58 C71 C68 110.0(8) . . ?
C64A O5A Al2 156.5(13) . . ?
C68A O6A Al2 154.1(9) . . ?
O5A C64A C65A 106.1(16) . . ?
O5A C64A C66A 112.9(13) . . ?
O5A C64A C67A 114.4(13) . . ?
C65A C64A C66A 104.5(13) . . ?
C65A C64A C67A 103.3(15) . . ?
C67A C64A C66A 114.2(12) . . ?
F41A C65A C64A 119.5(18) . . ?
F42A C65A F41A 103.8(18) . . ?
F42A C65A C64A 113.3(17) . . ?
F43A C65A F41A 97(2) . . ?
F43A C65A F42A 101(2) . . ?
F43A C65A C64A 119(2) . . ?
F44A C66A C64A 109.3(10) . . ?
F45A C66A F44A 116.1(10) . . ?
F45A C66A F46A 105.3(8) . . ?
F45A C66A C64A 110.8(10) . . ?
F46A C66A F44A 109.7(9) . . ?
F46A C66A C64A 105.0(11) . . ?
F47A C67A F49A 109.7(15) . . ?
F47A C67A C64A 110.5(12) . . ?
F48A C67A F47A 111.3(12) . . ?
F48A C67A F49A 113.2(15) . . ?
F48A C67A C64A 110.8(12) . . ?
F49A C67A C64A 101.1(17) . . ?
O6A C68A C69A 113.9(12) . . ?
O6A C68A C70A 108.6(10) . . ?
O6A C68A C71A 111.8(11) . . ?
C70A C68A C69A 102.3(12) . . ?
C71A C68A C69A 111.3(11) . . ?
C71A C68A C70A 108.3(11) . . ?
F50A C69A F51A 105.6(11) . . ?
F50A C69A C68A 119.5(13) . . ?
F51A C69A C68A 107.1(13) . . ?
F52A C69A F50A 110.7(11) . . ?
F52A C69A F51A 106.9(11) . . ?
F52A C69A C68A 106.4(14) . . ?
F53A C70A F54A 107.3(10) . . ?
F53A C70A F55A 113.8(14) . . ?
F53A C70A C68A 112.5(11) . . ?
F54A C70A F55A 102.7(14) . . ?
F54A C70A C68A 112.6(12) . . ?
F55A C70A C68A 107.6(13) . . ?
F56A C71A F57A 109.5(10) . . ?
F56A C71A F58A 106.4(11) . . ?
F56A C71A C68A 110.4(11) . . ?
F57A C71A F58A 106.5(12) . . ?
F57A C71A C68A 113.9(12) . . ?
F58A C71A C68A 109.9(11) . . ?
F2 Mg1 F1 90.94(5) . . ?
F2 Mg1 N1 122.22(6) . . ?
F2 Mg1 N2 117.54(6) . . ?
N1 Mg1 F1 113.61(6) . . ?
N2 Mg1 F1 107.69(6) . . ?
N2 Mg1 N1 103.93(6) . . ?
C36 F1 Mg1 144.51(11) . . ?
C42 F2 Mg1 132.4(8) . . ?
C42A F2 Mg1 128.8(19) . . ?
C1 N1 Mg1 111.50(11) . . ?
C1 N1 C12 128.47(14) . . ?
C12 N1 Mg1 119.77(11) . . ?
C3 N2 Mg1 111.96(11) . . ?
C3 N2 C24 127.71(14) . . ?
C24 N2 Mg1 120.27(11) . . ?
N1 C1 C2 121.85(15) . . ?
N1 C1 C4 125.55(15) . . ?
C2 C1 C4 112.54(14) . . ?
C1 C2 H2 111.9 . . ?
C1 C2 C3 136.25(16) . . ?
C3 C2 H2 111.9 . . ?
N2 C3 C2 121.50(15) . . ?
N2 C3 C8 125.49(15) . . ?
C2 C3 C8 112.91(14) . . ?
C5 C4 C1 115.85(14) . . ?
C5 C4 C6 107.53(15) . . ?
C5 C4 C7 105.99(15) . . ?
C6 C4 C1 109.79(14) . . ?
C6 C4 C7 109.45(16) . . ?
C7 C4 C1 108.06(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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 107.10(15) . . ?
C9 C8 C10 109.85(18) . . ?
C10 C8 C3 109.49(15) . . ?
C11 C8 C3 116.84(15) . . ?
C11 C8 C9 106.40(16) . . ?
C11 C8 C10 107.02(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.59(15) . . ?
C13 C12 C17 120.10(16) . . ?
C17 C12 N1 118.85(16) . . ?
C12 C13 C18 123.85(16) . . ?
C14 C13 C12 118.62(17) . . ?
C14 C13 C18 117.53(17) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.62(18) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.38(18) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.60(18) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C21 122.99(16) . . ?
C16 C17 C12 118.67(17) . . ?
C16 C17 C21 118.34(16) . . ?
C13 C18 H18 108.4 . . ?
C13 C18 C19 112.00(16) . . ?
C13 C18 C20 110.50(16) . . ?
C19 C18 H18 108.4 . . ?
C20 C18 H18 108.4 . . ?
C20 C18 C19 108.91(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.1 . . ?
C17 C21 C22 112.31(17) . . ?
C17 C21 C23 111.06(16) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 109.11(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 119.49(15) . . ?
C25 C24 C29 120.33(16) . . ?
C29 C24 N2 119.72(15) . . ?
C24 C25 C30 123.48(16) . . ?
C26 C25 C24 118.54(17) . . ?
C26 C25 C30 117.96(16) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.64(18) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.41(17) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.37(18) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C33 123.75(15) . . ?
C28 C29 C24 118.71(17) . . ?
C28 C29 C33 117.53(16) . . ?
C25 C30 H30 108.7 . . ?
C25 C30 C31 110.07(17) . . ?
C25 C30 C32 111.93(17) . . ?
C31 C30 H30 108.7 . . ?
C31 C30 C32 108.57(18) . . ?
C32 C30 H30 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 108.2 . . ?
C29 C33 C34 111.67(16) . . ?
C29 C33 C35 111.03(15) . . ?
C34 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C35 C33 C34 109.58(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 F1 116.20(17) . . ?
C37 C36 C41 126.19(19) . . ?
C41 C36 F1 117.61(17) . . ?
C36 C37 H37 121.9 . . ?
C36 C37 C38 116.2(2) . . ?
C38 C37 H37 121.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 116.55(19) . . ?
C36 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C43 C42 F2 115.4(7) . . ?
C43 C42 C47 126.0(6) . . ?
C47 C42 F2 118.5(7) . . ?
C42 C43 H43 121.9 . . ?
C42 C43 C44 116.3(6) . . ?
C44 C43 H43 121.9 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(7) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 116.4(6) . . ?
C42 C47 H47 121.8 . . ?
C46 C47 H47 121.8 . . ?
C43A C42A F2 119.8(18) . . ?
C43A C42A C47A 129.1(15) . . ?
C47A C42A F2 110.3(17) . . ?
C42A C43A H43A 121.8 . . ?
C42A C43A C44A 116.4(14) . . ?
C44A C43A H43A 121.8 . . ?
C43A C44A H44A 120.6 . . ?
C45A C44A C43A 118.9(16) . . ?
C45A C44A H44A 120.6 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.1(15) . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 118.6 . . ?
C47A C46A C45A 122.8(15) . . ?
C47A C46A H46A 118.6 . . ?
C42A C47A H47A 123.8 . . ?
C46A C47A C42A 112.4(13) . . ?
C46A C47A H47A 123.8 . . ?

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
Al1 O1 C48 C49 -68.1(3) . . . . ?
Al1 O1 C48 C50 52.7(3) . . . . ?
Al1 O1 C48 C51 171.92(18) . . . . ?
Al1 O2 C52 C53 126.4(3) . . . . ?
Al1 O2 C52 C54 -114.7(3) . . . . ?
Al1 O2 C52 C55 5.5(4) . . . . ?
Al1 O3 C56 C57 41.7(3) . . . . ?
Al1 O3 C56 C58 -79.3(3) . . . . ?
Al1 O3 C56 C59 160.5(2) . . . . ?
Al1 O3 C56 C57A 79.4(7) . . . . ?
Al1 O3 C56 C58A -41.1(7) . . . . ?
Al1 O3 C56 C59A -158.0(6) . . . . ?
F3 Al1 O1 C48 -96.2(2) . . . . ?
F3 Al1 O2 C52 -92.8(3) . . . . ?
F3 Al1 O3 C56 -133.8(2) . . . . ?
O1 Al1 O2 C52 152.9(3) . . . . ?
O1 Al1 O3 C56 -21.4(3) . . . . ?
O1 C48 C49 F4 -41.7(2) . . . . ?
O1 C48 C49 F5 77.47(19) . . . . ?
O1 C48 C49 F6 -162.08(15) . . . . ?
O1 C48 C50 F7 -44.5(2) . . . . ?
O1 C48 C50 F8 -165.70(15) . . . . ?
O1 C48 C50 F9 73.75(18) . . . . ?
O1 C48 C51 F10 -164.20(16) . . . . ?
O1 C48 C51 F11 -43.6(2) . . . . ?
O1 C48 C51 F12 75.90(19) . . . . ?
O2 Al1 O1 C48 18.8(2) . . . . ?
O2 Al1 O3 C56 110.6(2) . . . . ?
O2 C52 C53 F13 -78.5(2) . . . . ?
O2 C52 C53 F14 41.4(2) . . . . ?
O2 C52 C53 F15 161.67(16) . . . . ?
O2 C52 C54 F16 -76.1(2) . . . . ?
O2 C52 C54 F17 163.70(16) . . . . ?
O2 C52 C54 F18 42.9(2) . . . . ?
O2 C52 C55 F19 41.9(2) . . . . ?
O2 C52 C55 F20 -76.4(2) . . . . ?
O2 C52 C55 F21 162.52(17) . . . . ?
O3 Al1 O1 C48 152.6(2) . . . . ?
O3 Al1 O2 C52 21.2(3) . . . . ?
O3 C56 C57 F22 40.1(2) . . . . ?
O3 C56 C57 F23 161.44(17) . . . . ?
O3 C56 C57 F24 -78.1(2) . . . . ?
O3 C56 C58 F25 43.2(2) . . . . ?
O3 C56 C58 F26 162.52(17) . . . . ?
O3 C56 C58 F27 -76.1(2) . . . . ?
O3 C56 C59 F28 163.00(18) . . . . ?
O3 C56 C59 F29 44.6(2) . . . . ?
O3 C56 C59 F30 -75.2(2) . . . . ?
O3 C56 C57A F22 -36.8(11) . . . . ?
O3 C56 C57A F23 -152.5(7) . . . . ?
O3 C56 C57A F24A 69.6(13) . . . . ?
O3 C56 C58A F25 -33.4(10) . . . . ?
O3 C56 C58A F26 -149.8(6) . . . . ?
O3 C56 C58A F27A 73.7(13) . . . . ?
O3 C56 C59A F28 -146.0(6) . . . . ?
O3 C56 C59A F29 -37.9(10) . . . . ?
O3 C56 C59A F30A 73.0(17) . . . . ?
C49 C48 C50 F7 76.94(18) . . . . ?
C49 C48 C50 F8 -44.3(2) . . . . ?
C49 C48 C50 F9 -164.84(14) . . . . ?
C49 C48 C51 F10 75.6(2) . . . . ?
C49 C48 C51 F11 -163.84(16) . . . . ?
C49 C48 C51 F12 -44.3(2) . . . . ?
C50 C48 C49 F4 -163.25(16) . . . . ?
C50 C48 C49 F5 -44.1(2) . . . . ?
C50 C48 C49 F6 76.4(2) . . . . ?
C50 C48 C51 F10 -44.2(2) . . . . ?
C50 C48 C51 F11 76.41(19) . . . . ?
C50 C48 C51 F12 -164.05(15) . . . . ?
C51 C48 C49 F4 77.0(2) . . . . ?
C51 C48 C49 F5 -163.87(15) . . . . ?
C51 C48 C49 F6 -43.4(2) . . . . ?
C51 C48 C50 F7 -162.81(15) . . . . ?
C51 C48 C50 F8 75.96(19) . . . . ?
C51 C48 C50 F9 -44.59(19) . . . . ?
C53 C52 C54 F16 43.1(2) . . . . ?
C53 C52 C54 F17 -77.1(2) . . . . ?
C53 C52 C54 F18 162.16(17) . . . . ?
C53 C52 C55 F19 -78.8(2) . . . . ?
C53 C52 C55 F20 162.88(16) . . . . ?
C53 C52 C55 F21 41.8(2) . . . . ?
C54 C52 C53 F13 162.18(17) . . . . ?
C54 C52 C53 F14 -78.0(2) . . . . ?
C54 C52 C53 F15 42.3(2) . . . . ?
C54 C52 C55 F19 162.51(16) . . . . ?
C54 C52 C55 F20 44.2(2) . . . . ?
C54 C52 C55 F21 -76.9(2) . . . . ?
C55 C52 C53 F13 43.4(2) . . . . ?
C55 C52 C53 F14 163.29(16) . . . . ?
C55 C52 C53 F15 -76.4(2) . . . . ?
C55 C52 C54 F16 162.23(16) . . . . ?
C55 C52 C54 F17 42.0(2) . . . . ?
C55 C52 C54 F18 -78.7(2) . . . . ?
C57 C56 C58 F25 -79.1(2) . . . . ?
C57 C56 C58 F26 40.1(2) . . . . ?
C57 C56 C58 F27 161.48(19) . . . . ?
C57 C56 C59 F28 -76.3(2) . . . . ?
C57 C56 C59 F29 165.30(18) . . . . ?
C57 C56 C59 F30 45.5(2) . . . . ?
C58 C56 C57 F22 161.76(17) . . . . ?
C58 C56 C57 F23 -76.9(2) . . . . ?
C58 C56 C57 F24 43.6(2) . . . . ?
C58 C56 C59 F28 42.8(2) . . . . ?
C58 C56 C59 F29 -75.6(2) . . . . ?
C58 C56 C59 F30 164.56(19) . . . . ?
C59 C56 C57 F22 -78.6(2) . . . . ?
C59 C56 C57 F23 42.8(2) . . . . ?
C59 C56 C57 F24 163.24(17) . . . . ?
C59 C56 C58 F25 162.20(18) . . . . ?
C59 C56 C58 F26 -78.5(2) . . . . ?
C59 C56 C58 F27 42.8(2) . . . . ?
C57A C56 C58A F25 -157.5(9) . . . . ?
C57A C56 C58A F26 86.1(10) . . . . ?
C57A C56 C58A F27A -50.4(13) . . . . ?
C57A C56 C59A F28 -21.3(11) . . . . ?
C57A C56 C59A F29 86.8(10) . . . . ?
C57A C56 C59A F30A -162.4(16) . . . . ?
C58A C56 C57A F22 87.8(10) . . . . ?
C58A C56 C57A F23 -27.9(11) . . . . ?
C58A C56 C57A F24A -165.8(13) . . . . ?
C58A C56 C59A F28 91.5(9) . . . . ?
C58A C56 C59A F29 -160.4(8) . . . . ?
C58A C56 C59A F30A -49.6(17) . . . . ?
C59A C56 C57A F22 -160.9(9) . . . . ?
C59A C56 C57A F23 83.4(11) . . . . ?
C59A C56 C57A F24A -54.5(14) . . . . ?
C59A C56 C58A F25 87.8(9) . . . . ?
C59A C56 C58A F26 -28.5(11) . . . . ?
C59A C56 C58A F27A -165.1(12) . . . . ?
Al2 O4 C60 C61 104.9(3) . . . . ?
Al2 O4 C60 C62 -135.8(2) . . . . ?
Al2 O4 C60 C63 -15.6(3) . . . . ?
Al2 O5 C64 C65 44.9(11) . . . . ?
Al2 O5 C64 C66 -75.9(10) . . . . ?
Al2 O5 C64 C67 167.2(8) . . . . ?
Al2 O6 C68 C69 159.1(9) . . . . ?
Al2 O6 C68 C70 -78.9(12) . . . . ?
Al2 O6 C68 C71 42.8(14) . . . . ?
Al2 O5A C64A C65A -31(4) . . . . ?
Al2 O5A C64A C66A -145(3) . . . . ?
Al2 O5A C64A C67A 82(4) . . . . ?
Al2 O6A C68A C69A -135(2) . . . . ?
Al2 O6A C68A C70A -21(3) . . . . ?
Al2 O6A C68A C71A 98(2) . . . . ?
F31 Al2 O4 C60 110.6(3) . . . . ?
F31 Al2 O5 C64 54.7(9) . . . . ?
F31 Al2 O6 C68 167.2(10) . . . . ?
F31 Al2 O5A C64A 125(3) . . . . ?
F31 Al2 O6A C68A 112(2) . . . . ?
O4 Al2 O5 C64 169.3(8) . . . . ?
O4 Al2 O6 C68 59.6(11) . . . . ?
O4 Al2 O5A C64A -126(3) . . . . ?
O4 Al2 O6A C68A -5(3) . . . . ?
O4 C60 C61 F32 -46.1(2) . . . . ?
O4 C60 C61 F33 72.5(2) . . . . ?
O4 C60 C61 F34 -165.67(16) . . . . ?
O4 C60 C62 F35 -44.0(2) . . . . ?
O4 C60 C62 F36 -164.34(16) . . . . ?
O4 C60 C62 F37 75.57(19) . . . . ?
O4 C60 C63 F38 -165.30(17) . . . . ?
O4 C60 C63 F39 -44.8(2) . . . . ?
O4 C60 C63 F40 74.3(2) . . . . ?
C61 C60 C62 F35 75.00(19) . . . . ?
C61 C60 C62 F36 -45.3(2) . . . . ?
C61 C60 C62 F37 -165.41(15) . . . . ?
C61 C60 C63 F38 74.3(2) . . . . ?
C61 C60 C63 F39 -165.26(16) . . . . ?
C61 C60 C63 F40 -46.1(2) . . . . ?
C62 C60 C61 F32 -164.99(16) . . . . ?
C62 C60 C61 F33 -46.3(2) . . . . ?
C62 C60 C61 F34 75.5(2) . . . . ?
C62 C60 C63 F38 -45.3(2) . . . . ?
C62 C60 C63 F39 75.17(19) . . . . ?
C62 C60 C63 F40 -165.72(15) . . . . ?
C63 C60 C61 F32 75.8(2) . . . . ?
C63 C60 C61 F33 -165.58(16) . . . . ?
C63 C60 C61 F34 -43.8(2) . . . . ?
C63 C60 C62 F35 -165.67(15) . . . . ?
C63 C60 C62 F36 74.0(2) . . . . ?
C63 C60 C62 F37 -46.1(2) . . . . ?
O5 Al2 O4 C60 -8.6(3) . . . . ?
O5 Al2 O6 C68 -72.8(11) . . . . ?
O5 C64 C65 F41 75.3(7) . . . . ?
O5 C64 C65 F42 -43.3(7) . . . . ?
O5 C64 C65 F43 -164.1(7) . . . . ?
O5 C64 C66 F44 75.3(5) . . . . ?
O5 C64 C66 F45 -166.0(4) . . . . ?
O5 C64 C66 F46 -44.8(6) . . . . ?
O5 C64 C67 F47 -163.3(4) . . . . ?
O5 C64 C67 F48 -44.6(6) . . . . ?
O5 C64 C67 F49 74.7(6) . . . . ?
O6 Al2 O4 C60 -145.5(3) . . . . ?
O6 Al2 O5 C64 -58.4(9) . . . . ?
O6 C68 C69 F50 67.8(9) . . . . ?
O6 C68 C69 F51 -51.3(9) . . . . ?
O6 C68 C69 F52 -174.3(8) . . . . ?
O6 C68 C70 F53 -41.9(10) . . . . ?
O6 C68 C70 F54 -163.8(7) . . . . ?
O6 C68 C70 F55 70.6(10) . . . . ?
O6 C68 C71 F56 -40.3(10) . . . . ?
O6 C68 C71 F57 -159.7(8) . . . . ?
O6 C68 C71 F58 79.3(9) . . . . ?
C65 C64 C66 F44 -46.2(5) . . . . ?
C65 C64 C66 F45 72.5(5) . . . . ?
C65 C64 C66 F46 -166.3(4) . . . . ?
C65 C64 C67 F47 -41.1(6) . . . . ?
C65 C64 C67 F48 77.6(5) . . . . ?
C65 C64 C67 F49 -163.1(6) . . . . ?
C66 C64 C65 F41 -165.2(6) . . . . ?
C66 C64 C65 F42 76.2(7) . . . . ?
C66 C64 C65 F43 -44.6(9) . . . . ?
C66 C64 C67 F47 80.2(5) . . . . ?
C66 C64 C67 F48 -161.1(4) . . . . ?
C66 C64 C67 F49 -41.8(7) . . . . ?
C67 C64 C65 F41 -44.8(7) . . . . ?
C67 C64 C65 F42 -163.4(5) . . . . ?
C67 C64 C65 F43 75.8(8) . . . . ?
C67 C64 C66 F44 -168.3(4) . . . . ?
C67 C64 C66 F45 -49.7(5) . . . . ?
C67 C64 C66 F46 71.6(5) . . . . ?
C69 C68 C70 F53 75.1(8) . . . . ?
C69 C68 C70 F54 -46.8(9) . . . . ?
C69 C68 C70 F55 -172.5(8) . . . . ?
C69 C68 C71 F56 -154.2(7) . . . . ?
C69 C68 C71 F57 86.4(10) . . . . ?
C69 C68 C71 F58 -34.6(9) . . . . ?
C70 C68 C69 F50 -52.8(9) . . . . ?
C70 C68 C69 F51 -171.9(8) . . . . ?
C70 C68 C69 F52 65.0(10) . . . . ?
C70 C68 C71 F56 82.2(8) . . . . ?
C70 C68 C71 F57 -37.2(10) . . . . ?
C70 C68 C71 F58 -158.1(7) . . . . ?
C71 C68 C69 F50 -174.1(8) . . . . ?
C71 C68 C69 F51 66.8(10) . . . . ?
C71 C68 C69 F52 -56.3(11) . . . . ?
C71 C68 C70 F53 -164.3(7) . . . . ?
C71 C68 C70 F54 73.8(9) . . . . ?
C71 C68 C70 F55 -51.8(10) . . . . ?
O5A Al2 O4 C60 5.7(5) . . . . ?
O5A Al2 O6A C68A -141(2) . . . . ?
O5A C64A C65A F41A 83(2) . . . . ?
O5A C64A C65A F42A -40(2) . . . . ?
O5A C64A C65A F43A -158(2) . . . . ?
O5A C64A C66A F44A 67.4(17) . . . . ?
O5A C64A C66A F45A -163.4(13) . . . . ?
O5A C64A C66A F46A -50.2(17) . . . . ?
O5A C64A C67A F47A -157.9(14) . . . . ?
O5A C64A C67A F48A -34(2) . . . . ?
O5A C64A C67A F49A 86.1(18) . . . . ?
O6A Al2 O4 C60 -129.1(6) . . . . ?
O6A Al2 O5A C64A 11(3) . . . . ?
O6A C68A C69A F50A 83.0(15) . . . . ?
O6A C68A C69A F51A -36.8(15) . . . . ?
O6A C68A C69A F52A -150.9(12) . . . . ?
O6A C68A C70A F53A -40.4(16) . . . . ?
O6A C68A C70A F54A -161.8(11) . . . . ?
O6A C68A C70A F55A 85.7(15) . . . . ?
O6A C68A C71A F56A -41.1(15) . . . . ?
O6A C68A C71A F57A -164.7(12) . . . . ?
O6A C68A C71A F58A 76.0(14) . . . . ?
C65A C64A C66A F44A -47.5(14) . . . . ?
C65A C64A C66A F45A 81.7(14) . . . . ?
C65A C64A C66A F46A -165.0(12) . . . . ?
C65A C64A C67A F47A -43.0(16) . . . . ?
C65A C64A C67A F48A 80.7(15) . . . . ?
C65A C64A C67A F49A -159.0(16) . . . . ?
C66A C64A C65A F41A -157.4(18) . . . . ?
C66A C64A C65A F42A 79.7(19) . . . . ?
C66A C64A C65A F43A -39(3) . . . . ?
C66A C64A C67A F47A 69.8(17) . . . . ?
C66A C64A C67A F48A -166.4(12) . . . . ?
C66A C64A C67A F49A -46.2(18) . . . . ?
C67A C64A C65A F41A -38(2) . . . . ?
C67A C64A C65A F42A -160.6(16) . . . . ?
C67A C64A C65A F43A 81(2) . . . . ?
C67A C64A C66A F44A -159.6(11) . . . . ?
C67A C64A C66A F45A -30.4(17) . . . . ?
C67A C64A C66A F46A 82.8(14) . . . . ?
C69A C68A C70A F53A 80.3(13) . . . . ?
C69A C68A C70A F54A -41.2(15) . . . . ?
C69A C68A C70A F55A -153.6(14) . . . . ?
C69A C68A C71A F56A -169.7(11) . . . . ?
C69A C68A C71A F57A 66.7(16) . . . . ?
C69A C68A C71A F58A -52.6(15) . . . . ?
C70A C68A C69A F50A -34.0(16) . . . . ?
C70A C68A C69A F51A -153.8(11) . . . . ?
C70A C68A C69A F52A 92.1(13) . . . . ?
C70A C68A C71A F56A 78.6(13) . . . . ?
C70A C68A C71A F57A -45.0(15) . . . . ?
C70A C68A C71A F58A -164.4(11) . . . . ?
C71A C68A C69A F50A -149.5(12) . . . . ?
C71A C68A C69A F51A 90.7(14) . . . . ?
C71A C68A C69A F52A -23.4(16) . . . . ?
C71A C68A C70A F53A -162.1(11) . . . . ?
C71A C68A C70A F54A 76.5(14) . . . . ?
C71A C68A C70A F55A -36.0(15) . . . . ?
Mg1 F1 C36 C37 -175.58(15) . . . . ?
Mg1 F1 C36 C41 4.1(3) . . . . ?
Mg1 F2 C42 C43 -87.6(14) . . . . ?
Mg1 F2 C42 C47 88.8(14) . . . . ?
Mg1 F2 C42A C43A -93(4) . . . . ?
Mg1 F2 C42A C47A 96(3) . . . . ?
Mg1 N1 C1 C2 -16.58(19) . . . . ?
Mg1 N1 C1 C4 160.40(13) . . . . ?
Mg1 N1 C12 C13 106.42(16) . . . . ?
Mg1 N1 C12 C17 -65.73(18) . . . . ?
Mg1 N2 C3 C2 16.0(2) . . . . ?
Mg1 N2 C3 C8 -160.13(13) . . . . ?
Mg1 N2 C24 C25 -102.94(16) . . . . ?
Mg1 N2 C24 C29 69.33(18) . . . . ?
F1 C36 C37 C38 178.69(17) . . . . ?
F1 C36 C41 C40 -177.59(18) . . . . ?
F2 C42 C43 C44 179.6(11) . . . . ?
F2 C42 C47 C46 -179.9(10) . . . . ?
F2 C42A C43A C44A -172(3) . . . . ?
F2 C42A C47A C46A 177(2) . . . . ?
N1 C1 C2 C3 -12.3(3) . . . . ?
N1 C1 C4 C5 1.4(2) . . . . ?
N1 C1 C4 C6 123.44(18) . . . . ?
N1 C1 C4 C7 -117.25(19) . . . . ?
N1 C12 C13 C14 -171.04(16) . . . . ?
N1 C12 C13 C18 8.6(3) . . . . ?
N1 C12 C17 C16 171.02(15) . . . . ?
N1 C12 C17 C21 -9.6(2) . . . . ?
N2 C3 C8 C9 113.0(2) . . . . ?
N2 C3 C8 C10 -127.89(18) . . . . ?
N2 C3 C8 C11 -6.1(3) . . . . ?
N2 C24 C25 C26 171.78(16) . . . . ?
N2 C24 C25 C30 -6.5(3) . . . . ?
N2 C24 C29 C28 -171.68(16) . . . . ?
N2 C24 C29 C33 9.4(3) . . . . ?
C1 N1 C12 C13 -79.9(2) . . . . ?
C1 N1 C12 C17 108.0(2) . . . . ?
C1 C2 C3 N2 12.8(3) . . . . ?
C1 C2 C3 C8 -170.67(19) . . . . ?
C2 C1 C4 C5 178.66(15) . . . . ?
C2 C1 C4 C6 -59.33(19) . . . . ?
C2 C1 C4 C7 59.98(19) . . . . ?
C2 C3 C8 C9 -63.3(2) . . . . ?
C2 C3 C8 C10 55.7(2) . . . . ?
C2 C3 C8 C11 177.53(16) . . . . ?
C3 N2 C24 C25 80.2(2) . . . . ?
C3 N2 C24 C29 -107.6(2) . . . . ?
C4 C1 C2 C3 170.34(18) . . . . ?
C12 N1 C1 C2 169.29(16) . . . . ?
C12 N1 C1 C4 -13.7(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C18 C19 122.44(19) . . . . ?
C12 C13 C18 C20 -115.9(2) . . . . ?
C12 C17 C21 C22 -121.45(19) . . . . ?
C12 C17 C21 C23 116.06(19) . . . . ?
C13 C12 C17 C16 -1.2(2) . . . . ?
C13 C12 C17 C21 178.21(16) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C13 C18 C19 -57.9(2) . . . . ?
C14 C13 C18 C20 63.8(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C15 C16 C17 C21 -179.26(18) . . . . ?
C16 C17 C21 C22 57.9(2) . . . . ?
C16 C17 C21 C23 -64.6(2) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?
C17 C12 C13 C18 -179.30(16) . . . . ?
C18 C13 C14 C15 -179.54(18) . . . . ?
C24 N2 C3 C2 -166.93(16) . . . . ?
C24 N2 C3 C8 17.0(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C30 C31 117.4(2) . . . . ?
C24 C25 C30 C32 -121.8(2) . . . . ?
C24 C29 C33 C34 121.51(19) . . . . ?
C24 C29 C33 C35 -115.88(19) . . . . ?
C25 C24 C29 C28 0.5(3) . . . . ?
C25 C24 C29 C33 -178.39(17) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C25 C30 C31 -60.9(2) . . . . ?
C26 C25 C30 C32 59.9(2) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C27 C28 C29 C33 178.88(19) . . . . ?
C28 C29 C33 C34 -57.4(2) . . . . ?
C28 C29 C33 C35 65.2(2) . . . . ?
C29 C24 C25 C26 -0.4(3) . . . . ?
C29 C24 C25 C30 -178.73(17) . . . . ?
C30 C25 C26 C27 178.33(19) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C36 C41 C40 2.1(3) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 C36 -1.4(3) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
C42 C43 C44 C45 -0.7(15) . . . . ?
C43 C42 C47 C46 -4(2) . . . . ?
C43 C44 C45 C46 -1.5(11) . . . . ?
C44 C45 C46 C47 1.1(10) . . . . ?
C45 C46 C47 C42 1.5(14) . . . . ?
C47 C42 C43 C44 4(2) . . . . ?
C42A C43A C44A C45A -3(4) . . . . ?
C43A C42A C47A C46A 7(5) . . . . ?
C43A C44A C45A C46A 4(3) . . . . ?
C44A C45A C46A C47A 0(2) . . . . ?
C45A C46A C47A C42A -5(3) . . . . ?
C47A C42A C43A C44A -4(6) . . . . ?

_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_hasj160111a
_database_code_depnum_ccdc_archive 'CCDC 2042837'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H56 F3 Mg N2, B C24 F20'
_chemical_formula_sum            'C71 H56 B F23 Mg N2'
_chemical_formula_weight         1409.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C71H56BF23MgN2
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                   12.2177(3)
_cell_length_b                   15.9583(5)
_cell_length_c                   17.8965(5)
_cell_angle_alpha                102.494(3)
_cell_angle_beta                 106.268(2)
_cell_angle_gamma                96.734(2)
_cell_volume                     3210.89(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10541
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.3680
_cell_measurement_theta_min      3.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -2 8 0.0900
1 -10 6 0.0613
-4 -1 -6 0.1057
-1 -2 11 0.0699
-7 -3 0 0.0670
0 2 -11 0.1364
-3 -3 12 0.0510
2 6 6 0.1222
7 -4 -5 0.1507
-7 0 -3 0.0727
-7 4 6 0.0787
-1 -3 -8 0.1394
0 8 4 0.1150
-6 4 -5 0.0856
4 8 0 0.1249
2 9 -3 0.1225
0 9 -7 0.1178
-2 9 2 0.1091
4 8 -6 0.1179
1 -6 10 0.0564
0 -10 0 0.0854
-4 5 9 0.0887
8 -1 -5 0.1263
0 6 -10 0.1268
3 8 -8 0.1235
7 3 -4 0.1100
-2 7 -9 0.1153

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.182
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
3.9733 -1.9849 8.0116 0.0443 0.3520 -0.9391
1.0005 -9.9927 6.0218 0.2797 0.9741 -0.1351
-3.9728 -1.0128 -6.0054 0.0079 -0.0467 0.9160
-1.0199 -1.9825 11.0060 -0.4694 0.5582 -0.6227
-6.9753 -3.0049 -0.0037 -0.3924 0.3796 0.8785
0.0227 1.9820 -11.0073 0.3933 -0.5377 0.7303
-3.0150 -2.9822 12.0055 -0.6191 0.7124 -0.4397
1.9696 6.0134 5.9934 -0.3949 -0.3059 -0.9089
6.9995 -4.0061 -4.9850 0.9423 -0.0014 -0.2173
-6.9734 -0.0090 -3.0102 -0.4004 0.0398 0.9755
-7.0019 4.0078 5.9853 -0.9866 0.0360 0.1433
-0.9729 -3.0152 -7.9983 0.4188 -0.0199 0.8242
-0.0236 8.0096 3.9864 -0.5525 -0.4915 -0.6289
-5.9785 3.9896 -5.0170 -0.4233 -0.3647 0.8492
3.9749 8.0050 -0.0096 -0.0707 -0.7117 -0.7637
1.9858 8.9991 -3.0151 -0.1371 -0.8532 -0.3681
0.0009 8.9912 -7.0190 -0.1123 -0.9505 0.1431
-2.0150 9.0055 1.9813 -0.6632 -0.5984 -0.3073
3.9892 7.9948 -6.0115 0.1950 -0.9191 -0.3199
0.9839 -5.9845 10.0157 -0.0851 0.7975 -0.5975
0.0176 -10.0035 0.0186 0.4692 0.7872 0.4163
-4.0191 5.0149 8.9883 -0.9378 -0.0005 -0.4432
7.9915 -1.0045 -4.9892 0.8777 -0.2581 -0.4498
0.0133 5.9851 -10.0144 0.1613 -0.8180 0.4898
2.9967 7.9908 -8.0135 0.2074 -0.9678 -0.0643
6.9848 2.9981 -3.9976 0.5696 -0.5179 -0.5826
-1.9853 6.9860 -9.0186 -0.0822 -0.8212 0.5896

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20340
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.650
_diffrn_reflns_theta_min         2.889
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.0(2)
_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 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  27.00   1.00    1.00    --  -41.69  57.00 120.00   60
  2  ω    -96.00  -5.00   1.00    1.00    --  -41.69 125.00 -30.00   91
  3  ω    -92.00 -10.00   1.00    1.00    --  -41.69 -19.00-120.00   82
  4  ω   -114.00 -20.00   1.00    1.00    --  -41.69 -38.00-180.00   94
  5  ω     62.00 135.00   1.00    2.00    --  106.00 -77.00 -30.00   73
  6  ω     82.00 150.00   1.00    2.00    --  106.00  30.00  90.00   68
  7  ω     41.00 130.00   1.00    2.00    --  106.00 -45.00 -90.00   89
  8  ω     79.00 119.00   1.00    2.00    --  106.00 -30.00-180.00   40
  9  ω     33.00  69.00   1.00    2.00    --  106.00 -30.00-180.00   36
 10  ω     30.00 109.00   1.00    2.00    --  106.00 -94.00 -90.00   79
 11  ω     34.00 146.00   1.00    2.00    --  106.00 -15.00  60.00  112
 12  ω     36.00 116.00   1.00    2.00    --  106.00 -61.00 120.00   80
 13  ω     25.00 109.00   1.00    2.00    --  106.00 -94.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0764678000
_diffrn_orient_matrix_UB_12      -0.0468508000
_diffrn_orient_matrix_UB_13      -0.0440060000
_diffrn_orient_matrix_UB_21      -0.0205536000
_diffrn_orient_matrix_UB_22      -0.0786648000
_diffrn_orient_matrix_UB_23      0.0346401000
_diffrn_orient_matrix_UB_31      -0.1078340000
_diffrn_orient_matrix_UB_32      -0.0419410000
_diffrn_orient_matrix_UB_33      -0.0741234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                10945
_reflns_number_total             12406
_reflns_odcompleteness_completeness 99.02
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12406
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.052
_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)+(0.0433P)²+1.4233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1069
_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. Restrained distances
 C17-C15 \\sim C15A-C17A \\sim C15A-C16A \\sim C16-C15
 with sigma of 0.02
 C15-C11 \\sim C15A-C11
 with sigma of 0.02
3. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16d)=Sof(H16e)=Sof(H16f)=Sof(C17A)=
 Sof(H17d)=Sof(H17e)=Sof(H17f)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C17)=Sof(H17a)=
 Sof(H17b)=Sof(H17c)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C24(H24), C27(H27), C15(H15), C15A(H15A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
4.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c),
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,
 H29c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C16A(H16d,H16e,H16f),
 C17A(H17d,H17e,H17f)
;
_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 0.89126(5) 0.72740(3) 0.19353(3) 0.01664(11) Uani 1 1 d . . . . .
F1 F 1.04825(9) 0.79022(7) 0.19639(6) 0.0274(2) Uani 1 1 d . . . . .
F2 F 0.95090(11) 0.73713(8) 0.31423(6) 0.0337(3) Uani 1 1 d . . . . .
F3 F 0.87420(12) 0.85222(8) 0.24207(7) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.76504(11) 0.72732(9) 0.09255(8) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.89863(11) 0.60005(8) 0.15925(8) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.65554(18) 0.66881(14) -0.05181(11) 0.0313(4) Uani 1 1 d . . . . .
H1A H 0.581508 0.675859 -0.042376 0.047 Uiso 1 1 calc R U . . .
H1B H 0.644028 0.614742 -0.093774 0.047 Uiso 1 1 calc R U . . .
H1C H 0.684431 0.718719 -0.069283 0.047 Uiso 1 1 calc R U . . .
C2 C 0.74289(14) 0.66437(11) 0.02531(10) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.79541(14) 0.59019(10) 0.01989(10) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.785089 0.557274 -0.033432 0.022 Uiso 1 1 calc R U . . .
C4 C 0.86079(14) 0.55753(10) 0.08147(10) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.88430(16) 0.46652(11) 0.05493(11) 0.0240(3) Uani 1 1 d . . . . .
H5A H 0.966654 0.466216 0.079572 0.036 Uiso 1 1 calc R U . . .
H5B H 0.864683 0.449214 -0.003927 0.036 Uiso 1 1 calc R U . . .
H5C H 0.836779 0.425249 0.071970 0.036 Uiso 1 1 calc R U . . .
C6 C 0.69539(14) 0.79465(10) 0.09228(10) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.73189(14) 0.87257(11) 0.07390(10) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.66439(15) 0.93723(12) 0.07783(11) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.687106 0.989935 0.064949 0.030 Uiso 1 1 calc R U . . .
C9 C 0.56503(15) 0.92603(12) 0.10013(12) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.519878 0.970554 0.102133 0.032 Uiso 1 1 calc R U . . .
C10 C 0.53181(15) 0.84979(12) 0.11948(12) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.464243 0.842850 0.135589 0.033 Uiso 1 1 calc R U . . .
C11 C 0.59555(15) 0.78284(11) 0.11582(11) 0.0239(3) Uani 1 1 d D . . . .
C12 C 0.84170(15) 0.88816(11) 0.05091(11) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.879952 0.836444 0.054465 0.029 Uiso 1 1 calc R U . . .
C13 C 0.92731(17) 0.96877(14) 0.10796(14) 0.0371(5) Uani 1 1 d . . . . .
H13A H 0.893959 1.020985 0.102858 0.056 Uiso 1 1 calc R U . . .
H13B H 0.999652 0.973308 0.094269 0.056 Uiso 1 1 calc R U . . .
H13C H 0.943540 0.964010 0.163545 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8157(2) 0.8968(2) -0.03576(14) 0.0505(6) Uani 1 1 d . . . . .
H14A H 0.761094 0.844710 -0.072927 0.076 Uiso 1 1 calc R U . . .
H14B H 0.887962 0.902453 -0.049469 0.076 Uiso 1 1 calc R U . . .
H14C H 0.781390 0.948726 -0.040249 0.076 Uiso 1 1 calc R U . . .
C18 C 0.94480(14) 0.55159(10) 0.21646(10) 0.0179(3) Uani 1 1 d . . . . .
C19 C 1.06542(14) 0.55853(10) 0.24881(10) 0.0190(3) Uani 1 1 d . . . . .
C20 C 1.10668(15) 0.51325(12) 0.30648(11) 0.0247(4) Uani 1 1 d . . . . .
H20 H 1.187976 0.516845 0.328449 0.030 Uiso 1 1 calc R U . . .
C21 C 1.03163(17) 0.46352(13) 0.33203(12) 0.0304(4) Uani 1 1 d . . . . .
H21 H 1.061360 0.433841 0.371734 0.036 Uiso 1 1 calc R U . . .
C22 C 0.91302(17) 0.45687(12) 0.29980(12) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.861900 0.422534 0.317780 0.034 Uiso 1 1 calc R U . . .
C23 C 0.86701(15) 0.49980(11) 0.24118(11) 0.0223(3) Uani 1 1 d . . . . .
C24 C 1.15212(14) 0.61158(11) 0.22241(10) 0.0203(3) Uani 1 1 d . . . . .
H24 H 1.107604 0.634432 0.177624 0.024 Uiso 1 1 calc R U . . .
C25 C 1.22671(16) 0.68990(12) 0.29122(11) 0.0269(4) Uani 1 1 d . . . . .
H25A H 1.275342 0.668954 0.334291 0.040 Uiso 1 1 calc R U . . .
H25B H 1.176171 0.725010 0.312472 0.040 Uiso 1 1 calc R U . . .
H25C H 1.276319 0.725825 0.270907 0.040 Uiso 1 1 calc R U . . .
C26 C 1.23038(16) 0.55498(13) 0.19047(12) 0.0282(4) Uani 1 1 d . . . . .
H26A H 1.276581 0.588179 0.165970 0.042 Uiso 1 1 calc R U . . .
H26B H 1.182327 0.502288 0.149884 0.042 Uiso 1 1 calc R U . . .
H26C H 1.282359 0.538242 0.235091 0.042 Uiso 1 1 calc R U . . .
C27 C 0.73606(15) 0.48875(12) 0.20583(12) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.719134 0.512464 0.157312 0.032 Uiso 1 1 calc R U . . .
C28 C 0.68537(17) 0.54021(13) 0.26633(14) 0.0334(4) Uani 1 1 d . . . . .
H28A H 0.600550 0.529096 0.243577 0.050 Uiso 1 1 calc R U . . .
H28B H 0.715906 0.602807 0.277779 0.050 Uiso 1 1 calc R U . . .
H28C H 0.707177 0.521679 0.316391 0.050 Uiso 1 1 calc R U . . .
C29 C 0.67636(17) 0.39230(13) 0.17917(13) 0.0337(4) Uani 1 1 d . . . . .
H29A H 0.685509 0.369262 0.226626 0.051 Uiso 1 1 calc R U . . .
H29B H 0.711867 0.358865 0.142732 0.051 Uiso 1 1 calc R U . . .
H29C H 0.593549 0.387141 0.151121 0.051 Uiso 1 1 calc R U . . .
C30 C 1.10592(14) 0.80879(11) 0.14245(11) 0.0218(3) Uani 1 1 d . . . . .
C31 C 1.06795(15) 0.75578(11) 0.06538(11) 0.0251(4) Uani 1 1 d . . . . .
H31 H 1.006113 0.706944 0.048817 0.030 Uiso 1 1 calc R U . . .
C32 C 1.12450(16) 0.77710(12) 0.01272(12) 0.0287(4) Uani 1 1 d . . . . .
H32 H 1.101216 0.742543 -0.041460 0.034 Uiso 1 1 calc R U . . .
C33 C 1.21478(16) 0.84861(13) 0.03892(12) 0.0303(4) Uani 1 1 d . . . . .
H33 H 1.253086 0.862679 0.002545 0.036 Uiso 1 1 calc R U . . .
C34 C 1.24969(15) 0.89988(13) 0.11794(12) 0.0275(4) Uani 1 1 d . . . . .
H34 H 1.311572 0.948776 0.135192 0.033 Uiso 1 1 calc R U . . .
C35 C 1.19469(14) 0.88006(11) 0.17179(11) 0.0230(3) Uani 1 1 d . . . . .
H35 H 1.217352 0.914091 0.226126 0.028 Uiso 1 1 calc R U . . .
C36 C 0.92394(16) 0.72674(11) 0.38379(10) 0.0239(4) Uani 1 1 d . . . . .
C37 C 0.98796(16) 0.67858(12) 0.42711(11) 0.0261(4) Uani 1 1 d . . . . .
H37 H 1.047239 0.653366 0.411151 0.031 Uiso 1 1 calc R U . . .
C38 C 0.96199(17) 0.66832(12) 0.49570(11) 0.0284(4) Uani 1 1 d . . . . .
H38 H 1.004087 0.635314 0.527878 0.034 Uiso 1 1 calc R U . . .
C39 C 0.87531(18) 0.70581(12) 0.51750(12) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.858611 0.698559 0.564716 0.037 Uiso 1 1 calc R U . . .
C40 C 0.81254(17) 0.75385(13) 0.47121(13) 0.0322(4) Uani 1 1 d . . . . .
H40 H 0.752680 0.778899 0.486470 0.039 Uiso 1 1 calc R U . . .
C41 C 0.83722(16) 0.76540(12) 0.40228(12) 0.0291(4) Uani 1 1 d . . . . .
H41 H 0.795947 0.798458 0.369734 0.035 Uiso 1 1 calc R U . . .
C42 C 0.89386(17) 0.92786(11) 0.30392(10) 0.0249(4) Uani 1 1 d . . . . .
C43 C 0.79998(16) 0.96639(11) 0.30567(12) 0.0263(4) Uani 1 1 d . . . . .
H43 H 0.725559 0.942722 0.266967 0.032 Uiso 1 1 calc R U . . .
C44 C 0.81909(17) 1.04159(12) 0.36671(12) 0.0267(4) Uani 1 1 d . . . . .
H44 H 0.756567 1.070527 0.370952 0.032 Uiso 1 1 calc R U . . .
C45 C 0.92859(19) 1.07482(12) 0.42155(12) 0.0315(4) Uani 1 1 d . . . . .
H45 H 0.941075 1.126855 0.462948 0.038 Uiso 1 1 calc R U . . .
C46 C 1.02040(17) 1.03287(12) 0.41665(12) 0.0312(4) Uani 1 1 d . . . . .
H46 H 1.095327 1.056230 0.454779 0.037 Uiso 1 1 calc R U . . .
C47 C 1.00361(16) 0.95718(12) 0.35659(11) 0.0258(4) Uani 1 1 d . . . . .
H47 H 1.065240 0.927233 0.352256 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5626(15) 0.7011(7) 0.1434(9) 0.0286(19) Uani 0.57(3) 1 d D . P A 1
H15 H 0.633094 0.674109 0.156758 0.034 Uiso 0.57(3) 1 calc R U P A 1
C16 C 0.4693(17) 0.6350(7) 0.0746(6) 0.059(3) Uani 0.57(3) 1 d D . P A 1
H16A H 0.402224 0.662002 0.056074 0.089 Uiso 0.57(3) 1 calc R U P A 1
H16B H 0.445419 0.584552 0.093259 0.089 Uiso 0.57(3) 1 calc R U P A 1
H16C H 0.500054 0.615719 0.030053 0.089 Uiso 0.57(3) 1 calc R U P A 1
C17 C 0.5251(17) 0.7218(14) 0.2183(10) 0.030(3) Uani 0.57(3) 1 d D . P A 1
H17A H 0.584837 0.766994 0.260930 0.045 Uiso 0.57(3) 1 calc R U P A 1
H17B H 0.514534 0.668862 0.236856 0.045 Uiso 0.57(3) 1 calc R U P A 1
H17C H 0.451687 0.742998 0.205591 0.045 Uiso 0.57(3) 1 calc R U P A 1
C15A C 0.5433(16) 0.6968(10) 0.1272(11) 0.028(3) Uani 0.43(3) 1 d D . P A 2
H15A H 0.597996 0.655510 0.121989 0.033 Uiso 0.43(3) 1 calc R U P A 2
C16A C 0.4253(11) 0.6534(8) 0.0656(6) 0.035(2) Uani 0.43(3) 1 d D . P A 2
H16D H 0.368891 0.691287 0.071231 0.053 Uiso 0.43(3) 1 calc R U P A 2
H16E H 0.399392 0.597130 0.074881 0.053 Uiso 0.43(3) 1 calc R U P A 2
H16F H 0.431540 0.643819 0.011136 0.053 Uiso 0.43(3) 1 calc R U P A 2
C17A C 0.534(2) 0.7111(19) 0.2120(12) 0.034(4) Uani 0.43(3) 1 d D . P A 2
H17D H 0.610258 0.736806 0.251698 0.052 Uiso 0.43(3) 1 calc R U P A 2
H17E H 0.505035 0.654870 0.220209 0.052 Uiso 0.43(3) 1 calc R U P A 2
H17F H 0.479518 0.750655 0.218524 0.052 Uiso 0.43(3) 1 calc R U P A 2
F4 F 0.44287(8) 0.15986(7) 0.17476(6) 0.0252(2) Uani 1 1 d . . . . .
F5 F 0.58104(9) 0.14116(7) 0.08503(6) 0.0294(2) Uani 1 1 d . . . . .
F6 F 0.81475(9) 0.17574(8) 0.15206(6) 0.0307(2) Uani 1 1 d . . . . .
F7 F 0.91001(8) 0.23197(7) 0.31646(6) 0.0267(2) Uani 1 1 d . . . . .
F8 F 0.77342(8) 0.24888(6) 0.40912(6) 0.0211(2) Uani 1 1 d . . . . .
F9 F 0.68390(9) 0.39140(6) 0.38014(6) 0.0252(2) Uani 1 1 d . . . . .
F10 F 0.72292(10) 0.53458(7) 0.49737(7) 0.0338(3) Uani 1 1 d . . . . .
F11 F 0.62242(10) 0.53965(7) 0.61522(7) 0.0340(3) Uani 1 1 d . . . . .
F12 F 0.48003(10) 0.39323(8) 0.61322(7) 0.0332(3) Uani 1 1 d . . . . .
F13 F 0.43997(9) 0.24719(6) 0.49610(6) 0.0245(2) Uani 1 1 d . . . . .
F14 F 0.67297(9) 0.20919(6) 0.52837(6) 0.0242(2) Uani 1 1 d . . . . .
F15 F 0.71759(10) 0.06620(8) 0.57134(7) 0.0331(2) Uani 1 1 d . . . . .
F16 F 0.62343(12) -0.09445(8) 0.46690(8) 0.0411(3) Uani 1 1 d . . . . .
F17 F 0.47581(11) -0.10674(7) 0.31696(8) 0.0402(3) Uani 1 1 d . . . . .
F18 F 0.43376(9) 0.03680(6) 0.27057(6) 0.0270(2) Uani 1 1 d . . . . .
F19 F 0.44611(8) 0.33539(6) 0.26723(6) 0.0230(2) Uani 1 1 d . . . . .
F20 F 0.22917(9) 0.35179(8) 0.19636(7) 0.0322(2) Uani 1 1 d . . . . .
F21 F 0.04594(9) 0.24135(9) 0.20011(7) 0.0378(3) Uani 1 1 d . . . . .
F22 F 0.08437(9) 0.11674(8) 0.28293(7) 0.0345(3) Uani 1 1 d . . . . .
F23 F 0.29721(8) 0.10198(7) 0.35813(7) 0.0264(2) Uani 1 1 d . . . . .
C48 C 0.60058(13) 0.20952(10) 0.29800(10) 0.0166(3) Uani 1 1 d . . . . .
C49 C 0.55813(14) 0.18004(11) 0.21436(10) 0.0192(3) Uani 1 1 d . . . . .
C50 C 0.62799(15) 0.16857(11) 0.16553(10) 0.0213(3) Uani 1 1 d . . . . .
C51 C 0.74696(15) 0.18586(11) 0.19943(10) 0.0219(3) Uani 1 1 d . . . . .
C52 C 0.79451(14) 0.21452(11) 0.28200(10) 0.0203(3) Uani 1 1 d . . . . .
C53 C 0.72102(14) 0.22442(10) 0.32846(10) 0.0173(3) Uani 1 1 d . . . . .
C54 C 0.56096(13) 0.30966(10) 0.43236(10) 0.0169(3) Uani 1 1 d . . . . .
C55 C 0.63134(14) 0.38656(11) 0.43658(10) 0.0194(3) Uani 1 1 d . . . . .
C56 C 0.65306(14) 0.46271(11) 0.49683(11) 0.0233(4) Uani 1 1 d . . . . .
C57 C 0.60239(15) 0.46571(11) 0.55680(11) 0.0243(4) Uani 1 1 d . . . . .
C58 C 0.53021(15) 0.39182(12) 0.55538(10) 0.0228(3) Uani 1 1 d . . . . .
C59 C 0.51129(14) 0.31741(10) 0.49395(10) 0.0192(3) Uani 1 1 d . . . . .
C60 C 0.54641(13) 0.13173(10) 0.39740(10) 0.0169(3) Uani 1 1 d . . . . .
C61 C 0.61946(14) 0.13344(10) 0.47317(10) 0.0190(3) Uani 1 1 d . . . . .
C62 C 0.64500(15) 0.05897(12) 0.49719(11) 0.0238(3) Uani 1 1 d . . . . .
C63 C 0.59742(16) -0.02230(12) 0.44497(12) 0.0275(4) Uani 1 1 d . . . . .
C64 C 0.52437(16) -0.02791(11) 0.36909(12) 0.0265(4) Uani 1 1 d . . . . .
C65 C 0.50215(14) 0.04764(11) 0.34708(11) 0.0215(3) Uani 1 1 d . . . . .
C66 C 0.38515(14) 0.21670(10) 0.31523(10) 0.0176(3) Uani 1 1 d . . . . .
C67 C 0.35883(14) 0.27987(11) 0.27350(10) 0.0189(3) Uani 1 1 d . . . . .
C68 C 0.24778(15) 0.28957(12) 0.23603(10) 0.0229(3) Uani 1 1 d . . . . .
C69 C 0.15417(14) 0.23418(13) 0.23816(11) 0.0252(4) Uani 1 1 d . . . . .
C70 C 0.17443(14) 0.17127(12) 0.27966(11) 0.0241(4) Uani 1 1 d . . . . .
C71 C 0.28767(14) 0.16448(11) 0.31765(10) 0.0203(3) Uani 1 1 d . . . . .
B1 B 0.52313(15) 0.21693(11) 0.36078(11) 0.0158(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F1 2.0392(11) . ?
Mg1 F2 2.0415(12) . ?
Mg1 F3 2.0533(12) . ?
Mg1 N1 2.0202(14) . ?
Mg1 N2 2.0123(14) . ?
F1 C30 1.404(2) . ?
F2 C36 1.411(2) . ?
F3 C42 1.3946(19) . ?
N1 C2 1.327(2) . ?
N1 C6 1.447(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.444(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(2) . ?
C2 C3 1.409(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
C4 C5 1.514(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.541(8) . ?
C11 C15A 1.524(12) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(3) . ?
C12 C14 1.534(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 C19 1.405(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.399(2) . ?
C19 C24 1.518(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C27 1.520(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(2) . ?
C24 C26 1.530(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C27 C29 1.534(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.370(3) . ?
C30 C35 1.371(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(3) . ?
C36 C41 1.369(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(3) . ?
C42 C47 1.364(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.516(10) . ?
C15 C17 1.518(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.523(12) . ?
C15A C17A 1.524(12) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
F4 C49 1.3508(19) . ?
F5 C50 1.3421(19) . ?
F6 C51 1.3403(19) . ?
F7 C52 1.3399(19) . ?
F8 C53 1.3513(18) . ?
F9 C55 1.3505(19) . ?
F10 C56 1.343(2) . ?
F11 C57 1.3418(19) . ?
F12 C58 1.340(2) . ?
F13 C59 1.3509(19) . ?
F14 C61 1.3419(19) . ?
F15 C62 1.346(2) . ?
F16 C63 1.339(2) . ?
F17 C64 1.346(2) . ?
F18 C65 1.351(2) . ?
F19 C67 1.3502(18) . ?
F20 C68 1.345(2) . ?
F21 C69 1.338(2) . ?
F22 C70 1.3435(19) . ?
F23 C71 1.3513(19) . ?
C48 C49 1.391(2) . ?
C48 C53 1.390(2) . ?
C48 B1 1.654(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.377(2) . ?
C51 C52 1.376(2) . ?
C52 C53 1.385(2) . ?
C54 C55 1.388(2) . ?
C54 C59 1.390(2) . ?
C54 B1 1.653(2) . ?
C55 C56 1.381(2) . ?
C56 C57 1.376(3) . ?
C57 C58 1.378(3) . ?
C58 C59 1.379(2) . ?
C60 C61 1.392(2) . ?
C60 C65 1.392(2) . ?
C60 B1 1.653(2) . ?
C61 C62 1.388(2) . ?
C62 C63 1.374(3) . ?
C63 C64 1.378(3) . ?
C64 C65 1.380(2) . ?
C66 C67 1.395(2) . ?
C66 C71 1.388(2) . ?
C66 B1 1.653(2) . ?
C67 C68 1.378(2) . ?
C68 C69 1.376(2) . ?
C69 C70 1.378(3) . ?
C70 C71 1.389(2) . ?

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 F2 91.35(5) . . ?
F1 Mg1 F3 82.54(6) . . ?
F2 Mg1 F3 78.21(5) . . ?
N1 Mg1 F1 111.13(5) . . ?
N1 Mg1 F2 151.84(6) . . ?
N1 Mg1 F3 87.82(5) . . ?
N2 Mg1 F1 103.61(5) . . ?
N2 Mg1 F2 95.06(5) . . ?
N2 Mg1 F3 171.11(6) . . ?
N2 Mg1 N1 95.77(6) . . ?
C30 F1 Mg1 139.09(10) . . ?
C36 F2 Mg1 147.29(11) . . ?
C42 F3 Mg1 154.84(11) . . ?
C2 N1 Mg1 120.53(11) . . ?
C2 N1 C6 118.55(13) . . ?
C6 N1 Mg1 120.90(10) . . ?
C4 N2 Mg1 120.10(11) . . ?
C4 N2 C18 117.55(13) . . ?
C18 N2 Mg1 122.36(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.21(15) . . ?
N1 C2 C3 124.15(15) . . ?
C3 C2 C1 115.63(15) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.77(15) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 124.35(15) . . ?
N2 C4 C5 119.81(15) . . ?
C3 C4 C5 115.80(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 . . ?
C7 C6 N1 120.25(14) . . ?
C11 C6 N1 118.51(14) . . ?
C11 C6 C7 121.11(15) . . ?
C6 C7 C12 122.15(15) . . ?
C8 C7 C6 118.17(16) . . ?
C8 C7 C12 119.68(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.29(16) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.72(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.28(17) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 120.7(7) . . ?
C6 C11 C15A 123.8(9) . . ?
C10 C11 C6 118.41(16) . . ?
C10 C11 C15 120.7(7) . . ?
C10 C11 C15A 117.3(9) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 112.06(16) . . ?
C7 C12 C14 112.08(15) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 109.06(17) . . ?
C14 C12 H12 107.8 . . ?
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 . . ?
C19 C18 N2 120.27(14) . . ?
C19 C18 C23 120.82(15) . . ?
C23 C18 N2 118.87(14) . . ?
C18 C19 C24 122.60(14) . . ?
C20 C19 C18 118.45(15) . . ?
C20 C19 C24 118.94(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.27(16) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.94(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.16(16) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.28(15) . . ?
C22 C23 C18 118.34(16) . . ?
C22 C23 C27 119.38(15) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 111.52(14) . . ?
C19 C24 C26 111.31(14) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 109.79(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.1 . . ?
C23 C27 C28 110.96(16) . . ?
C23 C27 C29 111.77(15) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.59(15) . . ?
C29 C27 H27 108.1 . . ?
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 . . ?
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 117.83(15) . . ?
C31 C30 C35 125.76(17) . . ?
C35 C30 F1 116.40(16) . . ?
C30 C31 H31 121.7 . . ?
C30 C31 C32 116.59(16) . . ?
C32 C31 H31 121.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.26(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.55(18) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.38(17) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 116.46(17) . . ?
C30 C35 H35 121.8 . . ?
C34 C35 H35 121.8 . . ?
C37 C36 F2 116.32(16) . . ?
C37 C36 C41 125.67(17) . . ?
C41 C36 F2 118.01(16) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.56(17) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.46(18) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.69(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.98(18) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 116.65(18) . . ?
C36 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C43 C42 F3 116.27(16) . . ?
C47 C42 F3 117.90(16) . . ?
C47 C42 C43 125.83(17) . . ?
C42 C43 H43 121.7 . . ?
C42 C43 C44 116.51(17) . . ?
C44 C43 H43 121.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.33(17) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.51(17) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.39(18) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 116.42(17) . . ?
C42 C47 H47 121.8 . . ?
C46 C47 H47 121.8 . . ?
C11 C15 H15 107.6 . . ?
C16 C15 C11 109.7(8) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 111.0(12) . . ?
C17 C15 C11 113.1(11) . . ?
C17 C15 H15 107.6 . . ?
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 . . ?
C11 C15A H15A 107.7 . . ?
C16A C15A C11 114.2(10) . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A C17A 109.4(15) . . ?
C17A C15A C11 109.8(15) . . ?
C17A C15A H15A 107.7 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C49 C48 B1 126.63(14) . . ?
C53 C48 C49 113.37(14) . . ?
C53 C48 B1 119.62(14) . . ?
F4 C49 C48 121.29(14) . . ?
F4 C49 C50 114.88(14) . . ?
C50 C49 C48 123.83(15) . . ?
F5 C50 C49 120.63(15) . . ?
F5 C50 C51 119.42(15) . . ?
C51 C50 C49 119.94(15) . . ?
F6 C51 C50 119.96(15) . . ?
F6 C51 C52 120.94(15) . . ?
C52 C51 C50 119.10(15) . . ?
F7 C52 C51 120.25(15) . . ?
F7 C52 C53 120.87(15) . . ?
C51 C52 C53 118.88(15) . . ?
F8 C53 C48 119.45(14) . . ?
F8 C53 C52 115.69(14) . . ?
C52 C53 C48 124.85(15) . . ?
C55 C54 C59 113.17(15) . . ?
C55 C54 B1 127.97(15) . . ?
C59 C54 B1 118.64(14) . . ?
F9 C55 C54 121.05(15) . . ?
F9 C55 C56 115.07(14) . . ?
C56 C55 C54 123.88(16) . . ?
F10 C56 C55 120.61(16) . . ?
F10 C56 C57 119.34(16) . . ?
C57 C56 C55 120.05(16) . . ?
F11 C57 C56 120.39(16) . . ?
F11 C57 C58 120.73(17) . . ?
C56 C57 C58 118.88(16) . . ?
F12 C58 C57 119.90(16) . . ?
F12 C58 C59 121.24(16) . . ?
C57 C58 C59 118.86(16) . . ?
F13 C59 C54 118.89(14) . . ?
F13 C59 C58 115.97(15) . . ?
C58 C59 C54 125.13(16) . . ?
C61 C60 C65 113.38(15) . . ?
C61 C60 B1 126.56(14) . . ?
C65 C60 B1 119.58(14) . . ?
F14 C61 C60 121.36(14) . . ?
F14 C61 C62 114.91(15) . . ?
C62 C61 C60 123.72(16) . . ?
F15 C62 C61 120.10(16) . . ?
F15 C62 C63 119.80(15) . . ?
C63 C62 C61 120.10(16) . . ?
F16 C63 C62 120.58(18) . . ?
F16 C63 C64 120.72(17) . . ?
C62 C63 C64 118.68(16) . . ?
F17 C64 C63 119.91(16) . . ?
F17 C64 C65 120.56(17) . . ?
C63 C64 C65 119.53(16) . . ?
F18 C65 C60 119.46(15) . . ?
F18 C65 C64 115.96(15) . . ?
C64 C65 C60 124.57(17) . . ?
C67 C66 B1 118.42(14) . . ?
C71 C66 C67 113.42(15) . . ?
C71 C66 B1 127.97(14) . . ?
F19 C67 C66 119.32(14) . . ?
F19 C67 C68 116.25(15) . . ?
C68 C67 C66 124.42(15) . . ?
F20 C68 C67 121.03(15) . . ?
F20 C68 C69 119.24(15) . . ?
C69 C68 C67 119.72(16) . . ?
F21 C69 C68 120.29(17) . . ?
F21 C69 C70 121.06(16) . . ?
C68 C69 C70 118.65(16) . . ?
F22 C70 C69 119.72(15) . . ?
F22 C70 C71 120.43(16) . . ?
C69 C70 C71 119.85(16) . . ?
F23 C71 C66 121.36(15) . . ?
F23 C71 C70 114.76(14) . . ?
C66 C71 C70 123.88(16) . . ?
C54 B1 C48 114.56(12) . . ?
C54 B1 C66 101.91(12) . . ?
C60 B1 C48 101.60(12) . . ?
C60 B1 C54 112.30(13) . . ?
C60 B1 C66 114.71(13) . . ?
C66 B1 C48 112.30(13) . . ?

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 -22.6(2) . . . . ?
Mg1 F1 C30 C35 156.22(12) . . . . ?
Mg1 F2 C36 C37 128.43(18) . . . . ?
Mg1 F2 C36 C41 -51.8(3) . . . . ?
Mg1 F3 C42 C43 -138.4(3) . . . . ?
Mg1 F3 C42 C47 42.0(4) . . . . ?
Mg1 N1 C2 C1 -174.77(13) . . . . ?
Mg1 N1 C2 C3 6.0(2) . . . . ?
Mg1 N1 C6 C7 89.01(17) . . . . ?
Mg1 N1 C6 C11 -86.83(17) . . . . ?
Mg1 N2 C4 C3 -12.1(2) . . . . ?
Mg1 N2 C4 C5 169.99(11) . . . . ?
Mg1 N2 C18 C19 -80.16(17) . . . . ?
Mg1 N2 C18 C23 97.70(16) . . . . ?
F1 C30 C31 C32 178.29(15) . . . . ?
F1 C30 C35 C34 -178.32(14) . . . . ?
F2 C36 C37 C38 179.85(15) . . . . ?
F2 C36 C41 C40 179.90(15) . . . . ?
F3 C42 C43 C44 -179.79(16) . . . . ?
F3 C42 C47 C46 179.31(17) . . . . ?
N1 C2 C3 C4 13.3(3) . . . . ?
N1 C6 C7 C8 -177.25(15) . . . . ?
N1 C6 C7 C12 2.2(2) . . . . ?
N1 C6 C11 C10 176.77(15) . . . . ?
N1 C6 C11 C15 1.6(7) . . . . ?
N1 C6 C11 C15A -11.5(8) . . . . ?
N2 C18 C19 C20 177.47(15) . . . . ?
N2 C18 C19 C24 -3.8(2) . . . . ?
N2 C18 C23 C22 -176.67(15) . . . . ?
N2 C18 C23 C27 3.9(2) . . . . ?
C1 C2 C3 C4 -165.95(17) . . . . ?
C2 N1 C6 C7 -92.20(19) . . . . ?
C2 N1 C6 C11 91.96(19) . . . . ?
C2 C3 C4 N2 -9.8(3) . . . . ?
C2 C3 C4 C5 168.23(16) . . . . ?
C4 N2 C18 C19 99.47(18) . . . . ?
C4 N2 C18 C23 -82.68(19) . . . . ?
C6 N1 C2 C1 6.4(2) . . . . ?
C6 N1 C2 C3 -172.84(15) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C12 C13 -121.16(18) . . . . ?
C6 C7 C12 C14 115.8(2) . . . . ?
C6 C11 C15 C16 -99.6(11) . . . . ?
C6 C11 C15 C17 135.8(12) . . . . ?
C6 C11 C15A C16A -112.5(14) . . . . ?
C6 C11 C15A C17A 124.2(15) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
C7 C6 C11 C15 -174.2(7) . . . . ?
C7 C6 C11 C15A 172.7(7) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C13 58.3(2) . . . . ?
C8 C7 C12 C14 -64.7(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C6 0.3(3) . . . . ?
C9 C10 C11 C15 175.5(7) . . . . ?
C9 C10 C11 C15A -172.0(7) . . . . ?
C10 C11 C15 C16 85.3(13) . . . . ?
C10 C11 C15 C17 -39.3(15) . . . . ?
C10 C11 C15A C16A 59.4(18) . . . . ?
C10 C11 C15A C17A -64.0(16) . . . . ?
C11 C6 C7 C8 -1.5(2) . . . . ?
C11 C6 C7 C12 177.98(16) . . . . ?
C12 C7 C8 C9 -178.69(17) . . . . ?
C18 N2 C4 C3 168.28(15) . . . . ?
C18 N2 C4 C5 -9.6(2) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C24 C25 114.46(18) . . . . ?
C18 C19 C24 C26 -122.56(17) . . . . ?
C18 C23 C27 C28 -106.64(19) . . . . ?
C18 C23 C27 C29 130.71(18) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C18 C23 C27 -178.26(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 C25 -66.8(2) . . . . ?
C20 C19 C24 C26 56.2(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C21 C22 C23 C27 178.40(18) . . . . ?
C22 C23 C27 C28 73.9(2) . . . . ?
C22 C23 C27 C29 -48.7(2) . . . . ?
C23 C18 C19 C20 -0.3(2) . . . . ?
C23 C18 C19 C24 178.39(15) . . . . ?
C24 C19 C20 C21 -179.43(17) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C30 C35 C34 0.4(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C30 -0.2(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C36 C41 C40 -0.3(3) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C41 C36 C37 C38 0.1(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C42 C47 C46 -0.3(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C45 C46 C47 C42 0.3(3) . . . . ?
C47 C42 C43 C44 -0.2(3) . . . . ?
F4 C49 C50 F5 1.4(2) . . . . ?
F4 C49 C50 C51 -179.03(15) . . . . ?
F5 C50 C51 F6 0.4(3) . . . . ?
F5 C50 C51 C52 179.55(15) . . . . ?
F6 C51 C52 F7 -0.7(3) . . . . ?
F6 C51 C52 C53 179.68(15) . . . . ?
F7 C52 C53 F8 -2.6(2) . . . . ?
F7 C52 C53 C48 178.70(15) . . . . ?
F9 C55 C56 F10 -0.7(2) . . . . ?
F9 C55 C56 C57 178.91(14) . . . . ?
F10 C56 C57 F11 0.1(2) . . . . ?
F10 C56 C57 C58 179.54(15) . . . . ?
F11 C57 C58 F12 -0.6(2) . . . . ?
F11 C57 C58 C59 179.52(15) . . . . ?
F12 C58 C59 F13 -0.1(2) . . . . ?
F12 C58 C59 C54 -178.95(15) . . . . ?
F14 C61 C62 F15 0.7(2) . . . . ?
F14 C61 C62 C63 -178.45(15) . . . . ?
F15 C62 C63 F16 -0.6(3) . . . . ?
F15 C62 C63 C64 -179.30(16) . . . . ?
F16 C63 C64 F17 1.9(3) . . . . ?
F16 C63 C64 C65 -177.79(16) . . . . ?
F17 C64 C65 F18 -2.4(2) . . . . ?
F17 C64 C65 C60 178.59(16) . . . . ?
F19 C67 C68 F20 -0.6(2) . . . . ?
F19 C67 C68 C69 178.55(15) . . . . ?
F20 C68 C69 F21 1.0(3) . . . . ?
F20 C68 C69 C70 -179.39(16) . . . . ?
F21 C69 C70 F22 -0.8(3) . . . . ?
F21 C69 C70 C71 179.08(16) . . . . ?
F22 C70 C71 F23 -1.7(2) . . . . ?
F22 C70 C71 C66 178.19(16) . . . . ?
C48 C49 C50 F5 -178.94(15) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C49 C48 C53 F8 -176.58(14) . . . . ?
C49 C48 C53 C52 2.1(2) . . . . ?
C49 C48 B1 C54 -134.62(16) . . . . ?
C49 C48 B1 C60 104.07(17) . . . . ?
C49 C48 B1 C66 -19.0(2) . . . . ?
C49 C50 C51 F6 -179.21(15) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 F7 -179.87(15) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C52 C53 F8 177.07(14) . . . . ?
C51 C52 C53 C48 -1.7(3) . . . . ?
C53 C48 C49 F4 178.06(14) . . . . ?
C53 C48 C49 C50 -1.6(2) . . . . ?
C53 C48 B1 C54 52.93(19) . . . . ?
C53 C48 B1 C60 -68.38(17) . . . . ?
C53 C48 B1 C66 168.57(14) . . . . ?
C54 C55 C56 F10 179.49(15) . . . . ?
C54 C55 C56 C57 -0.9(3) . . . . ?
C55 C54 C59 F13 179.39(13) . . . . ?
C55 C54 C59 C58 -1.8(2) . . . . ?
C55 C54 B1 C48 14.0(2) . . . . ?
C55 C54 B1 C60 129.24(16) . . . . ?
C55 C54 B1 C66 -107.51(17) . . . . ?
C55 C56 C57 F11 -179.51(15) . . . . ?
C55 C56 C57 C58 0.0(2) . . . . ?
C56 C57 C58 F12 179.93(15) . . . . ?
C56 C57 C58 C59 0.0(2) . . . . ?
C57 C58 C59 F13 179.83(14) . . . . ?
C57 C58 C59 C54 0.9(3) . . . . ?
C59 C54 C55 F9 -178.11(14) . . . . ?
C59 C54 C55 C56 1.7(2) . . . . ?
C59 C54 B1 C48 -171.76(14) . . . . ?
C59 C54 B1 C60 -56.53(18) . . . . ?
C59 C54 B1 C66 66.72(17) . . . . ?
C60 C61 C62 F15 179.28(15) . . . . ?
C60 C61 C62 C63 0.1(3) . . . . ?
C61 C60 C65 F18 -177.29(14) . . . . ?
C61 C60 C65 C64 1.7(2) . . . . ?
C61 C60 B1 C48 103.89(17) . . . . ?
C61 C60 B1 C54 -19.0(2) . . . . ?
C61 C60 B1 C66 -134.73(16) . . . . ?
C61 C62 C63 F16 178.56(16) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 F17 -179.45(16) . . . . ?
C62 C63 C64 C65 0.9(3) . . . . ?
C63 C64 C65 F18 177.21(15) . . . . ?
C63 C64 C65 C60 -1.8(3) . . . . ?
C65 C60 C61 F14 177.66(14) . . . . ?
C65 C60 C61 C62 -0.8(2) . . . . ?
C65 C60 B1 C48 -67.59(17) . . . . ?
C65 C60 B1 C54 169.54(14) . . . . ?
C65 C60 B1 C66 53.80(19) . . . . ?
C66 C67 C68 F20 -179.52(15) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C66 C71 F23 -177.54(14) . . . . ?
C67 C66 C71 C70 2.6(2) . . . . ?
C67 C66 B1 C48 -56.41(19) . . . . ?
C67 C66 B1 C54 66.66(17) . . . . ?
C67 C66 B1 C60 -171.74(14) . . . . ?
C67 C68 C69 F21 -178.13(16) . . . . ?
C67 C68 C69 C70 1.5(3) . . . . ?
C68 C69 C70 F22 179.65(16) . . . . ?
C68 C69 C70 C71 -0.5(3) . . . . ?
C69 C70 C71 F23 178.46(16) . . . . ?
C69 C70 C71 C66 -1.7(3) . . . . ?
C71 C66 C67 F19 179.53(14) . . . . ?
C71 C66 C67 C68 -1.6(2) . . . . ?
C71 C66 B1 C48 128.96(17) . . . . ?
C71 C66 B1 C54 -107.97(18) . . . . ?
C71 C66 B1 C60 13.6(2) . . . . ?
B1 C48 C49 F4 5.2(2) . . . . ?
B1 C48 C49 C50 -174.43(15) . . . . ?
B1 C48 C53 F8 -3.2(2) . . . . ?
B1 C48 C53 C52 175.53(15) . . . . ?
B1 C54 C55 F9 -3.6(2) . . . . ?
B1 C54 C55 C56 176.23(15) . . . . ?
B1 C54 C59 F13 4.3(2) . . . . ?
B1 C54 C59 C58 -176.81(15) . . . . ?
B1 C60 C61 F14 5.7(2) . . . . ?
B1 C60 C61 C62 -172.75(15) . . . . ?
B1 C60 C65 F18 -4.7(2) . . . . ?
B1 C60 C65 C64 174.20(16) . . . . ?
B1 C66 C67 F19 4.1(2) . . . . ?
B1 C66 C67 C68 -176.96(15) . . . . ?
B1 C66 C71 F23 -2.7(3) . . . . ?
B1 C66 C71 C70 177.44(16) . . . . ?

_olex2_date_sample_data_collection 2016-01-11
_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_hasj191021a
_database_code_depnum_ccdc_archive 'CCDC 2042840'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H58 I Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H58 B F20 I Mg N2'
_chemical_formula_weight         1409.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C65H58BF20IMgN2
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'
I I -0.4742 1.8119 '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                   18.7237(5)
_cell_length_b                   18.0226(4)
_cell_length_c                   18.7649(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.692(3)
_cell_angle_gamma                90
_cell_volume                     6177.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16766
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      29.2140
_cell_measurement_theta_min      2.9980
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 23 9 0.0616
25 3 1 0.0381
25 -7 1 0.0491
-7 -2 26 0.0517
-26 0 4 0.0341
-26 -3 10 0.0428
-4 0 -25 0.0658
25 -1 1 0.0396
-18 18 2 0.0593
-25 -1 15 0.0442
-17 -1 24 0.0540
16 -4 16 0.0450
-1 -25 2 0.0862
9 -5 22 0.0445
-17 0 -16 0.0483
7 23 7 0.0658
-25 0 -1 0.0272
-12 22 6 0.0605
13 9 -23 0.0671
14 -4 -24 0.0622

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.067
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
-6.0628 23.4111 9.4035 -0.0942 -0.3981 -0.9125
25.2916 3.4176 0.9549 -0.8468 0.5184 -0.1195
24.5148 -6.7532 1.2545 -0.8188 0.5008 0.2807
-6.7749 -2.0000 26.3639 -0.5190 -0.8478 0.1085
-26.3555 -0.4522 4.4638 0.7257 -0.6879 0.0091
-25.8897 -2.8648 9.8126 0.5633 -0.8188 0.1110
-4.1255 -0.2155 -24.5919 0.8235 0.5667 -0.0250
25.4359 -1.4915 1.1214 -0.8506 0.5205 0.0740
-18.3834 18.1532 2.4841 0.5034 -0.4760 -0.7211
-24.6253 -0.6750 14.6960 0.3830 -0.9232 0.0318
-16.5831 -0.7743 23.7257 -0.1298 -0.9902 0.0515
16.3474 -4.0198 16.2515 -0.9792 -0.0774 0.1877
-0.6980 -25.2998 2.3598 -0.0156 -0.0603 0.9981
9.2336 -5.1732 21.5735 -0.8977 -0.3721 0.2360
-16.6063 -0.1972 -16.4093 0.9966 0.0790 -0.0221
7.4774 22.8829 6.8583 -0.4592 -0.0374 -0.8876
-25.4923 0.0866 -1.0779 0.8528 -0.5219 -0.0187
-12.0599 22.2939 6.3587 0.1860 -0.4456 -0.8757
13.3334 8.6309 -23.4230 0.2175 0.9064 -0.3620
14.2829 -3.9140 -24.4906 0.2307 0.9642 0.1307

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  85.00   1.00   75.00    --   12.17  57.00 150.00  101
  2  ω    -16.00  85.00   1.00   75.00    --   12.17  57.00-120.00  101
  3  ω    -15.00  41.00   1.00   75.00    --   12.17 -99.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322704000
_diffrn_orient_matrix_UB_12      -0.0011093000
_diffrn_orient_matrix_UB_13      -0.0280645000
_diffrn_orient_matrix_UB_21      0.0215979000
_diffrn_orient_matrix_UB_22      -0.0007009000
_diffrn_orient_matrix_UB_23      -0.0266621000
_diffrn_orient_matrix_UB_31      0.0005455000
_diffrn_orient_matrix_UB_32      -0.0393460000
_diffrn_orient_matrix_UB_33      0.0012693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                11957
_reflns_number_total             15163
_reflns_odcompleteness_completeness 99.89
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.021
_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)+(0.0359P)²+5.4222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0927
_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:
 C18(H18), C30(H30), C33(H33), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C27(H27), C38(H38), C28(H28), C4(H4), C36(H36), C41(H41),
 C15(H15), C39(H39), C16(H16), C40(H40)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C7(H7A,H7B,
 H7C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C9(H9A,
 H9B,H9C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C1(H1A,H1B,H1C), C35(H35A,
 H35B,H35C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C)
;
_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
I1 I 0.19215(2) 0.39739(2) 0.32024(2) 0.02766(5) Uani 1 1 d . . . . .
Mg1 Mg 0.26445(5) 0.52008(5) 0.28508(5) 0.02841(19) Uani 1 1 d . . . . .
F16 F 0.72207(7) 0.72116(7) 0.19405(7) 0.0265(3) Uani 1 1 d . . . . .
F15 F 0.84019(7) 0.49628(7) 0.13557(7) 0.0259(3) Uani 1 1 d . . . . .
F11 F 0.86862(8) 0.72478(7) 0.26395(8) 0.0300(3) Uani 1 1 d . . . . .
F14 F 0.93651(7) 0.54236(7) 0.05920(7) 0.0284(3) Uani 1 1 d . . . . .
F20 F 0.69120(8) 0.46327(7) 0.14608(8) 0.0293(3) Uani 1 1 d . . . . .
F6 F 0.66936(7) 0.49436(7) 0.28718(8) 0.0279(3) Uani 1 1 d . . . . .
F17 F 0.61359(8) 0.74888(8) 0.07889(8) 0.0341(3) Uani 1 1 d . . . . .
F1 F 0.65686(7) 0.65086(7) 0.29901(8) 0.0282(3) Uani 1 1 d . . . . .
F13 F 0.99484(7) 0.68183(8) 0.08004(8) 0.0313(3) Uani 1 1 d . . . . .
F18 F 0.54297(7) 0.63475(9) -0.00330(8) 0.0346(3) Uani 1 1 d . . . . .
F5 F 0.91146(8) 0.60352(9) 0.36368(8) 0.0375(4) Uani 1 1 d . . . . .
F19 F 0.58368(8) 0.49273(8) 0.03407(8) 0.0357(3) Uani 1 1 d . . . . .
F12 F 0.95650(8) 0.77157(8) 0.18220(9) 0.0358(3) Uani 1 1 d . . . . .
F10 F 0.91900(8) 0.47552(8) 0.27631(8) 0.0367(4) Uani 1 1 d . . . . .
F2 F 0.66315(9) 0.70745(8) 0.42995(8) 0.0383(4) Uani 1 1 d . . . . .
F3 F 0.79336(11) 0.72084(9) 0.52814(8) 0.0496(4) Uani 1 1 d . . . . .
F7 F 0.67349(9) 0.35729(8) 0.33881(10) 0.0447(4) Uani 1 1 d . . . . .
N1 N 0.33179(10) 0.54551(9) 0.22258(10) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.29312(10) 0.59590(9) 0.36075(10) 0.0199(4) Uani 1 1 d . . . . .
F4 F 0.91766(10) 0.66799(11) 0.49246(9) 0.0535(5) Uani 1 1 d . . . . .
F8 F 0.79887(11) 0.27559(9) 0.35809(12) 0.0669(6) Uani 1 1 d . . . . .
F9 F 0.92066(10) 0.33804(11) 0.32623(12) 0.0674(6) Uani 1 1 d . . . . .
C24 C 0.31884(12) 0.49703(11) 0.16010(12) 0.0190(4) Uani 1 1 d . . . . .
C25 C 0.26109(12) 0.51380(12) 0.10065(12) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.25541(12) 0.58040(12) 0.41820(12) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.34334(12) 0.64734(12) 0.35689(12) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.37564(11) 0.60479(11) 0.23569(12) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.18164(13) 0.60146(13) 0.40899(13) 0.0250(5) Uani 1 1 d . . . . .
C57 C 0.59695(12) 0.62080(14) 0.05578(13) 0.0253(5) Uani 1 1 d . . . . .
C56 C 0.63272(13) 0.67808(13) 0.09719(13) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.35761(12) 0.42956(12) 0.16328(13) 0.0217(5) Uani 1 1 d . . . . .
C62 C 0.92880(12) 0.70260(13) 0.17161(13) 0.0247(5) Uani 1 1 d . . . . .
C55 C 0.68829(12) 0.66206(12) 0.15649(12) 0.0215(5) Uani 1 1 d . . . . .
C14 C 0.14278(14) 0.57569(14) 0.45922(14) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.0941 0.5897 0.4544 0.037 Uiso 1 1 calc R U . . .
C59 C 0.67402(12) 0.53586(12) 0.13451(13) 0.0227(5) Uani 1 1 d . . . . .
C63 C 0.94764(12) 0.65773(13) 0.11986(13) 0.0238(5) Uani 1 1 d . . . . .
C37 C 0.11971(13) 0.38862(12) 0.21664(13) 0.0233(5) Uani 1 1 d . . . . .
C42 C 0.79279(12) 0.49207(12) 0.27589(12) 0.0226(5) Uani 1 1 d . . . . .
C60 C 0.85025(12) 0.60656(12) 0.20592(12) 0.0206(4) Uani 1 1 d . . . . .
C64 C 0.91840(12) 0.58740(12) 0.10981(12) 0.0220(5) Uani 1 1 d . . . . .
C61 C 0.88214(12) 0.67637(12) 0.21360(13) 0.0233(5) Uani 1 1 d . . . . .
C58 C 0.61739(12) 0.54936(13) 0.07455(13) 0.0256(5) Uani 1 1 d . . . . .
C26 C 0.24317(13) 0.46254(13) 0.04446(13) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.2055 0.4731 0.0044 0.030 Uiso 1 1 calc R U . . .
C48 C 0.78448(12) 0.62496(12) 0.32251(13) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.28925(12) 0.53389(12) 0.47602(12) 0.0209(4) Uani 1 1 d . . . . .
C65 C 0.87006(12) 0.56462(12) 0.15131(12) 0.0210(5) Uani 1 1 d . . . . .
C49 C 0.72362(13) 0.65321(12) 0.34412(13) 0.0231(5) Uani 1 1 d . . . . .
C27 C 0.28039(13) 0.39571(13) 0.04682(14) 0.0271(5) Uani 1 1 d . . . . .
H27 H 0.2675 0.3617 0.0089 0.033 Uiso 1 1 calc R U . . .
C38 C 0.04669(13) 0.40335(12) 0.21325(13) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.0307 0.4187 0.2544 0.030 Uiso 1 1 calc R U . . .
C18 C 0.36940(13) 0.51029(13) 0.48583(13) 0.0242(5) Uani 1 1 d . . . . .
H18 H 0.3946 0.5492 0.4644 0.029 Uiso 1 1 calc R U . . .
C50 C 0.72589(15) 0.68471(12) 0.41240(14) 0.0295(6) Uani 1 1 d . . . . .
C28 C 0.33653(13) 0.37995(12) 0.10563(14) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.3611 0.3349 0.1069 0.032 Uiso 1 1 calc R U . . .
C4 C 0.37921(12) 0.64890(12) 0.29842(12) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.4127 0.6876 0.3019 0.027 Uiso 1 1 calc R U . . .
C30 C 0.42094(13) 0.41036(13) 0.22602(14) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.4301 0.4532 0.2589 0.033 Uiso 1 1 calc R U . . .
C54 C 0.71182(12) 0.59081(12) 0.17926(12) 0.0198(4) Uani 1 1 d . . . . .
C43 C 0.73341(13) 0.45739(13) 0.29500(13) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.42878(12) 0.62951(13) 0.18695(13) 0.0239(5) Uani 1 1 d . . . . .
C33 C 0.21910(13) 0.58649(12) 0.09880(13) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.2523 0.6231 0.1272 0.029 Uiso 1 1 calc R U . . .
C2 C 0.36576(15) 0.71161(12) 0.41296(13) 0.0286(5) Uani 1 1 d . . . . .
C36 C 0.14663(13) 0.36630(13) 0.15747(13) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.1963 0.3575 0.1613 0.031 Uiso 1 1 calc R U . . .
C21 C 0.14322(14) 0.64976(14) 0.34568(14) 0.0321(6) Uani 1 1 d . . . . .
H21 H 0.1789 0.6627 0.3165 0.039 Uiso 1 1 calc R U . . .
C41 C 0.09536(15) 0.35756(13) 0.09109(13) 0.0299(5) Uani 1 1 d . . . . .
H41 H 0.1112 0.3418 0.0500 0.036 Uiso 1 1 calc R U . . .
C15 C 0.17486(14) 0.52989(14) 0.51592(14) 0.0317(6) Uani 1 1 d . . . . .
H15 H 0.1479 0.5130 0.5488 0.038 Uiso 1 1 calc R U . . .
C31 C 0.40261(15) 0.34371(14) 0.26992(15) 0.0363(6) Uani 1 1 d . . . . .
H31A H 0.3962 0.3002 0.2396 0.054 Uiso 1 1 calc R U . . .
H31B H 0.3582 0.3536 0.2859 0.054 Uiso 1 1 calc R U . . .
H31C H 0.4419 0.3357 0.3116 0.054 Uiso 1 1 calc R U . . .
C47 C 0.85517(14) 0.44882(14) 0.28935(14) 0.0308(6) Uani 1 1 d . . . . .
C39 C -0.00203(13) 0.39451(13) 0.14651(14) 0.0288(5) Uani 1 1 d . . . . .
H39 H -0.0517 0.4039 0.1421 0.035 Uiso 1 1 calc R U . . .
C16 C 0.24749(13) 0.50898(13) 0.52409(13) 0.0276(5) Uani 1 1 d . . . . .
H16 H 0.2687 0.4778 0.5624 0.033 Uiso 1 1 calc R U . . .
C22 C 0.08037(15) 0.60684(18) 0.29639(15) 0.0423(7) Uani 1 1 d . . . . .
H22A H 0.0989 0.5613 0.2808 0.063 Uiso 1 1 calc R U . . .
H22B H 0.0596 0.6364 0.2544 0.063 Uiso 1 1 calc R U . . .
H22C H 0.0434 0.5959 0.3231 0.063 Uiso 1 1 calc R U . . .
C19 C 0.37635(14) 0.43822(14) 0.44488(16) 0.0349(6) Uani 1 1 d . . . . .
H19A H 0.3481 0.4000 0.4614 0.052 Uiso 1 1 calc R U . . .
H19B H 0.4268 0.4235 0.4541 0.052 Uiso 1 1 calc R U . . .
H19C H 0.3585 0.4459 0.3934 0.052 Uiso 1 1 calc R U . . .
C53 C 0.84827(14) 0.63097(14) 0.37645(14) 0.0295(5) Uani 1 1 d . . . . .
C7 C 0.41889(14) 0.59236(13) 0.11204(13) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.4280 0.5401 0.1184 0.043 Uiso 1 1 calc R U . . .
H7B H 0.4527 0.6135 0.0860 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3697 0.6001 0.0848 0.043 Uiso 1 1 calc R U . . .
C40 C 0.02444(15) 0.37133(14) 0.08587(14) 0.0321(6) Uani 1 1 d . . . . .
H40 H -0.0081 0.3654 0.0411 0.038 Uiso 1 1 calc R U . . .
C11 C 0.34498(18) 0.78566(13) 0.37217(15) 0.0399(7) Uani 1 1 d . . . . .
H11A H 0.3699 0.7896 0.3327 0.060 Uiso 1 1 calc R U . . .
H11B H 0.3591 0.8263 0.4054 0.060 Uiso 1 1 calc R U . . .
H11C H 0.2930 0.7872 0.3531 0.060 Uiso 1 1 calc R U . . .
C51 C 0.79091(17) 0.69039(14) 0.46180(14) 0.0349(6) Uani 1 1 d . . . . .
C20 C 0.40937(15) 0.50172(16) 0.56605(14) 0.0371(6) Uani 1 1 d . . . . .
H20A H 0.4047 0.5467 0.5920 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4602 0.4917 0.5686 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3882 0.4614 0.5877 0.056 Uiso 1 1 calc R U . . .
C44 C 0.73343(15) 0.38608(14) 0.32172(15) 0.0339(6) Uani 1 1 d . . . . .
C10 C 0.44919(16) 0.70929(15) 0.44351(15) 0.0408(7) Uani 1 1 d . . . . .
H10A H 0.4623 0.6628 0.4679 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4632 0.7493 0.4775 0.061 Uiso 1 1 calc R U . . .
H10C H 0.4740 0.7143 0.4041 0.061 Uiso 1 1 calc R U . . .
C9 C 0.41953(18) 0.71323(14) 0.17123(15) 0.0415(7) Uani 1 1 d . . . . .
H9A H 0.3692 0.7238 0.1496 0.062 Uiso 1 1 calc R U . . .
H9B H 0.4496 0.7277 0.1382 0.062 Uiso 1 1 calc R U . . .
H9C H 0.4341 0.7404 0.2161 0.062 Uiso 1 1 calc R U . . .
C52 C 0.85335(16) 0.66366(15) 0.44402(14) 0.0362(6) Uani 1 1 d . . . . .
C45 C 0.79711(17) 0.34505(15) 0.33203(17) 0.0434(7) Uani 1 1 d . . . . .
C46 C 0.85798(16) 0.37682(16) 0.31590(17) 0.0420(7) Uani 1 1 d . . . . .
C32 C 0.49150(14) 0.39435(16) 0.19935(16) 0.0379(6) Uani 1 1 d . . . . .
H32A H 0.5312 0.3865 0.2407 0.057 Uiso 1 1 calc R U . . .
H32B H 0.5025 0.4358 0.1715 0.057 Uiso 1 1 calc R U . . .
H32C H 0.4847 0.3508 0.1692 0.057 Uiso 1 1 calc R U . . .
B1 B 0.78493(14) 0.57847(14) 0.24623(14) 0.0202(5) Uani 1 1 d . . . . .
C34 C 0.15424(15) 0.57706(16) 0.13530(16) 0.0386(6) Uani 1 1 d . . . . .
H34A H 0.1198 0.5427 0.1076 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1308 0.6242 0.1372 0.058 Uiso 1 1 calc R U . . .
H34C H 0.1713 0.5584 0.1840 0.058 Uiso 1 1 calc R U . . .
C1 C 0.32892(17) 0.71210(14) 0.47845(14) 0.0377(7) Uani 1 1 d . . . . .
H1A H 0.2767 0.7131 0.4612 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3443 0.7552 0.5078 0.057 Uiso 1 1 calc R U . . .
H1C H 0.3427 0.6683 0.5072 0.057 Uiso 1 1 calc R U . . .
C35 C 0.19197(16) 0.61773(15) 0.02205(14) 0.0358(6) Uani 1 1 d . . . . .
H35A H 0.2320 0.6202 -0.0023 0.054 Uiso 1 1 calc R U . . .
H35B H 0.1725 0.6666 0.0252 0.054 Uiso 1 1 calc R U . . .
H35C H 0.1544 0.5860 -0.0050 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1139(2) 0.72173(18) 0.37104(18) 0.0627(10) Uani 1 1 d . . . . .
H23A H 0.0803 0.7104 0.4015 0.094 Uiso 1 1 calc R U . . .
H23B H 0.0890 0.7496 0.3293 0.094 Uiso 1 1 calc R U . . .
H23C H 0.1538 0.7505 0.3983 0.094 Uiso 1 1 calc R U . . .
C8 C 0.50666(14) 0.61361(19) 0.22989(16) 0.0450(7) Uani 1 1 d . . . . .
H8A H 0.5151 0.6391 0.2759 0.068 Uiso 1 1 calc R U . . .
H8B H 0.5411 0.6305 0.2024 0.068 Uiso 1 1 calc R U . . .
H8C H 0.5126 0.5612 0.2383 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mg1 2.7476(8) . ?
I1 C37 2.118(2) . ?
Mg1 N1 1.9558(19) . ?
Mg1 N2 1.9588(19) . ?
F16 C55 1.355(3) . ?
F15 C65 1.358(2) . ?
F11 C61 1.350(3) . ?
F14 C64 1.348(2) . ?
F20 C59 1.353(2) . ?
F6 C43 1.352(3) . ?
F17 C56 1.349(3) . ?
F1 C49 1.348(3) . ?
F13 C63 1.348(2) . ?
F18 C57 1.350(3) . ?
F5 C53 1.352(3) . ?
F19 C58 1.344(3) . ?
F12 C62 1.345(3) . ?
F10 C47 1.360(3) . ?
F2 C50 1.351(3) . ?
F3 C51 1.352(3) . ?
F7 C44 1.338(3) . ?
N1 C24 1.439(3) . ?
N1 C5 1.337(3) . ?
N2 C12 1.440(3) . ?
N2 C3 1.334(3) . ?
F4 C52 1.342(3) . ?
F8 C45 1.342(3) . ?
F9 C46 1.343(3) . ?
C24 C25 1.405(3) . ?
C24 C29 1.411(3) . ?
C25 C26 1.387(3) . ?
C25 C33 1.524(3) . ?
C12 C13 1.406(3) . ?
C12 C17 1.407(3) . ?
C3 C4 1.407(3) . ?
C3 C2 1.559(3) . ?
C5 C4 1.410(3) . ?
C5 C6 1.557(3) . ?
C13 C14 1.391(3) . ?
C13 C21 1.520(3) . ?
C57 C56 1.375(3) . ?
C57 C58 1.367(3) . ?
C56 C55 1.377(3) . ?
C29 C28 1.392(3) . ?
C29 C30 1.516(3) . ?
C62 C63 1.368(3) . ?
C62 C61 1.382(3) . ?
C55 C54 1.394(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C59 C58 1.388(3) . ?
C59 C54 1.388(3) . ?
C63 C64 1.377(3) . ?
C37 C38 1.380(3) . ?
C37 C36 1.377(3) . ?
C42 C43 1.389(3) . ?
C42 C47 1.381(3) . ?
C42 B1 1.649(3) . ?
C60 C61 1.387(3) . ?
C60 C65 1.388(3) . ?
C60 B1 1.652(3) . ?
C64 C65 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C48 C49 1.387(3) . ?
C48 C53 1.390(3) . ?
C48 B1 1.660(3) . ?
C17 C18 1.532(3) . ?
C17 C16 1.392(3) . ?
C49 C50 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.529(3) . ?
C18 C20 1.535(3) . ?
C50 C51 1.362(4) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.537(3) . ?
C30 C32 1.539(3) . ?
C54 B1 1.657(3) . ?
C43 C44 1.379(3) . ?
C6 C7 1.531(3) . ?
C6 C9 1.540(3) . ?
C6 C8 1.530(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.529(3) . ?
C33 C35 1.526(3) . ?
C2 C11 1.545(3) . ?
C2 C10 1.542(4) . ?
C2 C1 1.536(3) . ?
C36 H36 0.9300 . ?
C36 C41 1.404(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.536(4) . ?
C21 C23 1.525(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.333(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C47 C46 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(4) . ?
C16 H16 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C53 C52 1.382(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C40 H40 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C51 C52 1.372(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C44 C45 1.380(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C45 C46 1.368(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C37 I1 Mg1 95.14(6) . . ?
N1 Mg1 I1 138.51(6) . . ?
N1 Mg1 N2 99.27(8) . . ?
N2 Mg1 I1 117.28(6) . . ?
C24 N1 Mg1 109.32(13) . . ?
C5 N1 Mg1 121.84(15) . . ?
C5 N1 C24 128.44(18) . . ?
C12 N2 Mg1 107.82(13) . . ?
C3 N2 Mg1 121.98(15) . . ?
C3 N2 C12 130.03(19) . . ?
C25 C24 N1 118.59(18) . . ?
C25 C24 C29 121.2(2) . . ?
C29 C24 N1 119.7(2) . . ?
C24 C25 C33 120.39(19) . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 C33 121.2(2) . . ?
C13 C12 N2 119.1(2) . . ?
C13 C12 C17 121.3(2) . . ?
C17 C12 N2 118.76(19) . . ?
N2 C3 C4 121.3(2) . . ?
N2 C3 C2 124.6(2) . . ?
C4 C3 C2 114.05(19) . . ?
N1 C5 C4 121.26(19) . . ?
N1 C5 C6 124.49(19) . . ?
C4 C5 C6 114.20(19) . . ?
C12 C13 C21 122.3(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C21 119.5(2) . . ?
F18 C57 C56 120.6(2) . . ?
F18 C57 C58 120.2(2) . . ?
C58 C57 C56 119.2(2) . . ?
F17 C56 C57 119.8(2) . . ?
F17 C56 C55 121.0(2) . . ?
C57 C56 C55 119.2(2) . . ?
C24 C29 C30 122.5(2) . . ?
C28 C29 C24 117.7(2) . . ?
C28 C29 C30 119.8(2) . . ?
F12 C62 C63 120.0(2) . . ?
F12 C62 C61 120.2(2) . . ?
C63 C62 C61 119.8(2) . . ?
F16 C55 C56 116.05(19) . . ?
F16 C55 C54 119.0(2) . . ?
C56 C55 C54 124.9(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
F20 C59 C58 114.3(2) . . ?
F20 C59 C54 121.4(2) . . ?
C58 C59 C54 124.3(2) . . ?
F13 C63 C62 120.4(2) . . ?
F13 C63 C64 120.6(2) . . ?
C62 C63 C64 119.0(2) . . ?
C38 C37 I1 117.13(17) . . ?
C36 C37 I1 119.21(17) . . ?
C36 C37 C38 123.6(2) . . ?
C43 C42 B1 119.66(19) . . ?
C47 C42 C43 113.0(2) . . ?
C47 C42 B1 127.2(2) . . ?
C61 C60 C65 113.1(2) . . ?
C61 C60 B1 125.1(2) . . ?
C65 C60 B1 121.06(19) . . ?
F14 C64 C63 119.8(2) . . ?
F14 C64 C65 121.1(2) . . ?
C63 C64 C65 119.1(2) . . ?
F11 C61 C62 114.7(2) . . ?
F11 C61 C60 121.1(2) . . ?
C62 C61 C60 124.2(2) . . ?
F19 C58 C57 120.0(2) . . ?
F19 C58 C59 120.4(2) . . ?
C57 C58 C59 119.7(2) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C49 C48 C53 112.8(2) . . ?
C49 C48 B1 126.7(2) . . ?
C53 C48 B1 120.1(2) . . ?
C12 C17 C18 121.44(19) . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 120.5(2) . . ?
F15 C65 C60 119.37(19) . . ?
F15 C65 C64 115.90(19) . . ?
C64 C65 C60 124.7(2) . . ?
F1 C49 C48 120.9(2) . . ?
F1 C49 C50 115.3(2) . . ?
C48 C49 C50 123.9(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C37 C38 H38 121.1 . . ?
C37 C38 C39 117.9(2) . . ?
C39 C38 H38 121.1 . . ?
C17 C18 H18 107.4 . . ?
C17 C18 C20 113.6(2) . . ?
C19 C18 C17 111.41(19) . . ?
C19 C18 H18 107.4 . . ?
C19 C18 C20 109.3(2) . . ?
C20 C18 H18 107.4 . . ?
F2 C50 C49 119.7(2) . . ?
F2 C50 C51 120.4(2) . . ?
C51 C50 C49 119.9(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C3 C4 C5 134.2(2) . . ?
C3 C4 H4 112.9 . . ?
C5 C4 H4 112.9 . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 111.5(2) . . ?
C29 C30 C32 111.8(2) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 109.7(2) . . ?
C32 C30 H30 107.9 . . ?
C55 C54 B1 120.59(19) . . ?
C59 C54 C55 112.8(2) . . ?
C59 C54 B1 126.12(19) . . ?
F6 C43 C42 119.4(2) . . ?
F6 C43 C44 115.3(2) . . ?
C44 C43 C42 125.2(2) . . ?
C7 C6 C5 116.75(19) . . ?
C7 C6 C9 105.47(19) . . ?
C9 C6 C5 109.5(2) . . ?
C8 C6 C5 107.16(19) . . ?
C8 C6 C7 108.1(2) . . ?
C8 C6 C9 109.8(2) . . ?
C25 C33 H33 107.7 . . ?
C25 C33 C34 110.53(19) . . ?
C25 C33 C35 113.7(2) . . ?
C34 C33 H33 107.7 . . ?
C35 C33 H33 107.7 . . ?
C35 C33 C34 109.4(2) . . ?
C11 C2 C3 107.84(19) . . ?
C10 C2 C3 109.3(2) . . ?
C10 C2 C11 109.4(2) . . ?
C1 C2 C3 116.3(2) . . ?
C1 C2 C11 106.4(2) . . ?
C1 C2 C10 107.4(2) . . ?
C37 C36 H36 121.7 . . ?
C37 C36 C41 116.6(2) . . ?
C41 C36 H36 121.7 . . ?
C13 C21 H21 108.0 . . ?
C13 C21 C22 110.5(2) . . ?
C13 C21 C23 112.6(2) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 109.6(2) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(2) . . ?
C40 C41 H41 119.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
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 . . ?
F10 C47 C42 120.6(2) . . ?
F10 C47 C46 115.5(2) . . ?
C42 C47 C46 123.9(2) . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F5 C53 C48 119.2(2) . . ?
F5 C53 C52 115.6(2) . . ?
C52 C53 C48 125.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F3 C51 C50 120.1(2) . . ?
F3 C51 C52 120.5(3) . . ?
C50 C51 C52 119.3(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F7 C44 C43 121.0(2) . . ?
F7 C44 C45 120.2(2) . . ?
C43 C44 C45 118.8(2) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F4 C52 C53 121.1(3) . . ?
F4 C52 C51 120.0(2) . . ?
C51 C52 C53 118.8(2) . . ?
F8 C45 C44 120.2(3) . . ?
F8 C45 C46 121.1(3) . . ?
C46 C45 C44 118.7(2) . . ?
F9 C46 C47 120.1(3) . . ?
F9 C46 C45 119.6(2) . . ?
C45 C46 C47 120.2(2) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 B1 C60 115.07(18) . . ?
C42 B1 C48 101.68(17) . . ?
C42 B1 C54 112.35(18) . . ?
C60 B1 C48 112.61(18) . . ?
C60 B1 C54 100.54(17) . . ?
C54 B1 C48 115.22(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
I1 C37 C38 C39 -177.06(16) . . . . ?
I1 C37 C36 C41 176.59(16) . . . . ?
Mg1 N1 C24 C25 81.9(2) . . . . ?
Mg1 N1 C24 C29 -90.2(2) . . . . ?
Mg1 N1 C5 C4 4.6(3) . . . . ?
Mg1 N1 C5 C6 -178.11(16) . . . . ?
Mg1 N2 C12 C13 -79.3(2) . . . . ?
Mg1 N2 C12 C17 90.1(2) . . . . ?
Mg1 N2 C3 C4 -1.0(3) . . . . ?
Mg1 N2 C3 C2 176.67(17) . . . . ?
F16 C55 C54 C59 -178.05(18) . . . . ?
F16 C55 C54 B1 -5.8(3) . . . . ?
F14 C64 C65 F15 -2.8(3) . . . . ?
F14 C64 C65 C60 178.0(2) . . . . ?
F20 C59 C58 F19 1.0(3) . . . . ?
F20 C59 C58 C57 -177.6(2) . . . . ?
F20 C59 C54 C55 177.21(19) . . . . ?
F20 C59 C54 B1 5.5(3) . . . . ?
F6 C43 C44 F7 -0.5(4) . . . . ?
F6 C43 C44 C45 -179.3(2) . . . . ?
F17 C56 C55 F16 -0.5(3) . . . . ?
F17 C56 C55 C54 -179.8(2) . . . . ?
F1 C49 C50 F2 2.6(3) . . . . ?
F1 C49 C50 C51 -179.4(2) . . . . ?
F13 C63 C64 F14 -0.6(3) . . . . ?
F13 C63 C64 C65 -179.8(2) . . . . ?
F18 C57 C56 F17 0.3(3) . . . . ?
F18 C57 C56 C55 -179.02(19) . . . . ?
F18 C57 C58 F19 0.0(3) . . . . ?
F18 C57 C58 C59 178.6(2) . . . . ?
F5 C53 C52 F4 0.8(4) . . . . ?
F5 C53 C52 C51 -177.7(2) . . . . ?
F12 C62 C63 F13 1.0(3) . . . . ?
F12 C62 C63 C64 -179.8(2) . . . . ?
F12 C62 C61 F11 -0.4(3) . . . . ?
F12 C62 C61 C60 179.1(2) . . . . ?
F10 C47 C46 F9 -0.8(4) . . . . ?
F10 C47 C46 C45 178.9(3) . . . . ?
F2 C50 C51 F3 -1.9(3) . . . . ?
F2 C50 C51 C52 176.9(2) . . . . ?
F3 C51 C52 F4 -0.4(4) . . . . ?
F3 C51 C52 C53 178.1(2) . . . . ?
F7 C44 C45 F8 1.1(5) . . . . ?
F7 C44 C45 C46 -178.2(3) . . . . ?
N1 C24 C25 C26 -172.39(18) . . . . ?
N1 C24 C25 C33 7.1(3) . . . . ?
N1 C24 C29 C28 171.58(19) . . . . ?
N1 C24 C29 C30 -9.2(3) . . . . ?
N1 C5 C4 C3 -1.7(4) . . . . ?
N1 C5 C6 C7 12.4(3) . . . . ?
N1 C5 C6 C9 132.0(2) . . . . ?
N1 C5 C6 C8 -108.9(3) . . . . ?
N2 C12 C13 C14 169.8(2) . . . . ?
N2 C12 C13 C21 -9.0(3) . . . . ?
N2 C12 C17 C18 10.3(3) . . . . ?
N2 C12 C17 C16 -169.0(2) . . . . ?
N2 C3 C4 C5 -0.4(4) . . . . ?
N2 C3 C2 C11 -116.5(2) . . . . ?
N2 C3 C2 C10 124.7(2) . . . . ?
N2 C3 C2 C1 2.9(3) . . . . ?
F8 C45 C46 F9 0.0(5) . . . . ?
F8 C45 C46 C47 -179.7(3) . . . . ?
C24 N1 C5 C4 176.6(2) . . . . ?
C24 N1 C5 C6 -6.1(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C24 C25 C33 C34 -89.4(3) . . . . ?
C24 C25 C33 C35 147.2(2) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C24 C29 C30 C31 114.6(2) . . . . ?
C24 C29 C30 C32 -122.3(2) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C25 C24 C29 C30 179.0(2) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C12 N2 C3 C4 173.7(2) . . . . ?
C12 N2 C3 C2 -8.7(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C21 C22 116.4(3) . . . . ?
C12 C13 C21 C23 -120.6(3) . . . . ?
C12 C17 C18 C19 -90.1(3) . . . . ?
C12 C17 C18 C20 145.9(2) . . . . ?
C12 C17 C16 C15 -0.7(3) . . . . ?
C3 N2 C12 C13 105.5(3) . . . . ?
C3 N2 C12 C17 -85.1(3) . . . . ?
C5 N1 C24 C25 -90.9(3) . . . . ?
C5 N1 C24 C29 97.1(3) . . . . ?
C13 C12 C17 C18 179.5(2) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C57 C56 C55 F16 178.82(19) . . . . ?
C57 C56 C55 C54 -0.5(3) . . . . ?
C56 C57 C58 F19 -179.1(2) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C56 C55 C54 C59 1.3(3) . . . . ?
C56 C55 C54 B1 173.6(2) . . . . ?
C29 C24 C25 C26 -0.5(3) . . . . ?
C29 C24 C25 C33 179.04(19) . . . . ?
C62 C63 C64 F14 -179.8(2) . . . . ?
C62 C63 C64 C65 1.1(3) . . . . ?
C55 C54 B1 C42 167.91(19) . . . . ?
C55 C54 B1 C60 -69.2(2) . . . . ?
C55 C54 B1 C48 52.1(3) . . . . ?
C14 C13 C21 C22 -62.3(3) . . . . ?
C14 C13 C21 C23 60.6(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C59 C54 B1 C42 -20.9(3) . . . . ?
C59 C54 B1 C60 101.9(2) . . . . ?
C59 C54 B1 C48 -136.8(2) . . . . ?
C63 C62 C61 F11 178.6(2) . . . . ?
C63 C62 C61 C60 -1.9(4) . . . . ?
C63 C64 C65 F15 176.35(19) . . . . ?
C63 C64 C65 C60 -2.9(4) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C37 C36 C41 C40 0.9(3) . . . . ?
C42 C43 C44 F7 179.9(2) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C42 C47 C46 F9 178.8(3) . . . . ?
C42 C47 C46 C45 -1.5(5) . . . . ?
C61 C62 C63 F13 -178.0(2) . . . . ?
C61 C62 C63 C64 1.2(3) . . . . ?
C61 C60 C65 F15 -177.02(19) . . . . ?
C61 C60 C65 C64 2.2(3) . . . . ?
C61 C60 B1 C42 -140.7(2) . . . . ?
C61 C60 B1 C48 -24.8(3) . . . . ?
C61 C60 B1 C54 98.4(2) . . . . ?
C58 C57 C56 F17 179.4(2) . . . . ?
C58 C57 C56 C55 0.1(3) . . . . ?
C58 C59 C54 C55 -1.7(3) . . . . ?
C58 C59 C54 B1 -173.5(2) . . . . ?
C26 C25 C33 C34 90.1(3) . . . . ?
C26 C25 C33 C35 -33.3(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C48 C49 C50 F2 -176.7(2) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C48 C53 C52 F4 -179.0(2) . . . . ?
C48 C53 C52 C51 2.5(4) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C17 C12 C13 C21 -178.1(2) . . . . ?
C65 C60 C61 F11 179.7(2) . . . . ?
C65 C60 C61 C62 0.2(3) . . . . ?
C65 C60 B1 C42 49.7(3) . . . . ?
C65 C60 B1 C48 165.6(2) . . . . ?
C65 C60 B1 C54 -71.2(2) . . . . ?
C49 C48 C53 F5 177.9(2) . . . . ?
C49 C48 C53 C52 -2.3(4) . . . . ?
C49 C48 B1 C42 -100.6(2) . . . . ?
C49 C48 B1 C60 135.7(2) . . . . ?
C49 C48 B1 C54 21.1(3) . . . . ?
C49 C50 C51 F3 -179.9(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C38 C37 C36 C41 -0.9(3) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C18 C17 C16 C15 180.0(2) . . . . ?
C50 C51 C52 F4 -179.1(2) . . . . ?
C50 C51 C52 C53 -0.6(4) . . . . ?
C28 C29 C30 C31 -66.2(3) . . . . ?
C28 C29 C30 C32 56.9(3) . . . . ?
C4 C3 C2 C11 61.3(3) . . . . ?
C4 C3 C2 C10 -57.5(3) . . . . ?
C4 C3 C2 C1 -179.3(2) . . . . ?
C4 C5 C6 C7 -170.2(2) . . . . ?
C4 C5 C6 C9 -50.5(3) . . . . ?
C4 C5 C6 C8 68.5(3) . . . . ?
C30 C29 C28 C27 -178.6(2) . . . . ?
C54 C59 C58 F19 180.0(2) . . . . ?
C54 C59 C58 C57 1.4(4) . . . . ?
C43 C42 C47 F10 -177.5(2) . . . . ?
C43 C42 C47 C46 2.9(4) . . . . ?
C43 C42 B1 C60 -165.2(2) . . . . ?
C43 C42 B1 C48 72.8(3) . . . . ?
C43 C42 B1 C54 -50.9(3) . . . . ?
C43 C44 C45 F8 179.9(3) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C6 C5 C4 C3 -179.2(2) . . . . ?
C33 C25 C26 C27 -178.7(2) . . . . ?
C2 C3 C4 C5 -178.3(2) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C36 C41 C40 C39 -0.5(4) . . . . ?
C21 C13 C14 C15 177.9(2) . . . . ?
C47 C42 C43 F6 177.7(2) . . . . ?
C47 C42 C43 C44 -2.8(4) . . . . ?
C47 C42 B1 C60 19.5(3) . . . . ?
C47 C42 B1 C48 -102.5(3) . . . . ?
C47 C42 B1 C54 133.7(2) . . . . ?
C16 C17 C18 C19 89.2(3) . . . . ?
C16 C17 C18 C20 -34.8(3) . . . . ?
C53 C48 C49 F1 -178.93(19) . . . . ?
C53 C48 C49 C50 0.3(3) . . . . ?
C53 C48 B1 C42 71.3(2) . . . . ?
C53 C48 B1 C60 -52.4(3) . . . . ?
C53 C48 B1 C54 -167.0(2) . . . . ?
C44 C45 C46 F9 179.4(3) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
B1 C42 C43 F6 1.7(3) . . . . ?
B1 C42 C43 C44 -178.7(2) . . . . ?
B1 C42 C47 F10 -1.9(4) . . . . ?
B1 C42 C47 C46 178.5(3) . . . . ?
B1 C60 C61 F11 9.3(3) . . . . ?
B1 C60 C61 C62 -170.1(2) . . . . ?
B1 C60 C65 F15 -6.3(3) . . . . ?
B1 C60 C65 C64 173.0(2) . . . . ?
B1 C48 C49 F1 -6.5(3) . . . . ?
B1 C48 C49 C50 172.7(2) . . . . ?
B1 C48 C53 F5 5.0(3) . . . . ?
B1 C48 C53 C52 -175.2(2) . . . . ?


_olex2_date_sample_data_collection 2019-10-21
_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.865
