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

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

data_hasj180405a
_database_code_depnum_ccdc_archive 'CCDC 1865122'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             2018-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H58 Cl Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H58 B Cl F20 Mg N2'
_chemical_formula_weight         1317.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg Cl O B F '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   18.5500(2)
_cell_length_b                   17.9339(2)
_cell_length_c                   18.7239(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.2360(10)
_cell_angle_gamma                90
_cell_volume                     6063.48(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20945
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.8410
_cell_measurement_theta_min      3.4230
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 6 -6 0.1605
9 4 -9 0.2097
-6 -6 -7 0.1852
-9 -7 -1 0.1286
5 5 -10 0.2018
6 -9 2 0.1257
-7 9 -1 0.1622
-8 8 1 0.1641
-8 -2 10 0.2613
-3 11 2 0.1338
6 6 -10 0.1900
2 -12 0 0.1205
4 -11 -3 0.1637
1 -12 1 0.1106
-1 -11 3 0.1126
-4 -9 7 0.1650
8 8 -6 0.1632
6 10 0 0.1900
-4 -10 -4 0.1449
-6 -10 0 0.1171
-7 -10 2 0.1197
-8 -8 5 0.1565
1 9 7 0.2278
-1 7 9 0.2489
7 4 7 0.2256
10 6 0 0.1967
11 5 -4 0.1669
10 5 -6 0.1588
-4 -3 -10 0.2304
-9 -5 -3 0.1406
-10 -6 0 0.1317
-10 -6 1 0.1383
-4 -1 12 0.2822
10 -3 4 0.1576
11 -2 0 0.1445
1 4 -11 0.2242
-10 3 -4 0.1757
-11 2 -1 0.1605
7 -4 7 0.2013
7 -9 3 0.1202
5 -9 5 0.1322
3 -10 5 0.1276
5 -10 3 0.1127
0 -11 -2 0.1318
5 10 -6 0.1681
-1 -12 0 0.1138
-2 -11 1 0.1056
-3 -11 3 0.1114
-4 -10 5 0.1333
-11 -1 -1 0.1468
-10 0 -5 0.1656
-2 2 -11 0.2320
12 2 -3 0.1586
-12 -2 0 0.1537

_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.274
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
9.9991 6.0005 -5.9945 0.0939 0.5278 0.8742
9.0015 4.0027 -8.9982 -0.0050 0.2285 0.9826
-5.9925 -5.9948 -7.0119 -0.1885 -0.9865 0.0913
-8.9950 -6.9970 -1.0102 -0.1758 -0.8844 -0.4184
5.0043 5.0011 -10.0010 0.2326 -0.0622 0.9254
5.9952 -8.9919 2.0008 -0.9299 0.2208 -0.1167
-6.9954 8.9913 -1.0008 0.9643 -0.2318 0.0176
-7.9962 7.9910 0.9994 0.9178 -0.2193 -0.1675
-8.0026 -2.0043 10.0006 0.1133 -0.0410 -0.9645
-2.9993 10.9899 2.0050 0.9456 0.2680 0.0167
6.0038 6.0006 -9.9999 0.2696 0.0371 0.9840
1.9985 -11.9901 -0.0048 -0.9922 -0.2555 -0.2017
3.9995 -10.9893 -3.0050 -0.9800 -0.2570 0.0824
0.9983 -11.9908 0.9953 -0.9578 -0.2665 -0.3008
-1.0019 -10.9929 2.9958 -0.8128 -0.2560 -0.4761
-4.0030 -8.9967 6.9976 -0.5621 -0.1683 -0.7910
8.0002 7.9983 -5.9948 0.3245 0.4590 0.8482
5.9973 9.9941 0.0091 0.5265 0.7253 0.4426
-3.9957 -9.9922 -4.0105 -0.5858 -0.8151 -0.1180
-5.9973 -9.9941 -0.0091 -0.5265 -0.7253 -0.4426
-6.9982 -9.9951 1.9917 -0.4969 -0.6804 -0.6049
-7.9996 -7.9980 4.9941 -0.3197 -0.5148 -0.7849
0.9952 8.9910 7.0101 0.6128 0.7497 -0.2019
-1.0052 6.9912 9.0091 0.5293 0.6629 -0.4456
6.9919 3.9967 7.0115 -0.0029 0.9885 -0.1010
9.9951 5.9985 0.0097 0.0653 0.8629 0.4947
10.9972 5.0009 -3.9929 -0.0310 0.6739 0.7607
9.9991 5.0013 -5.9950 0.0177 0.4953 0.8514
-3.9914 -2.9955 -10.0111 -0.0241 -0.9231 0.4210
-8.9936 -4.9979 -3.0106 -0.0140 -0.9312 -0.2464
-9.9951 -5.9985 -0.0097 -0.0653 -0.8629 -0.4947
-9.9958 -5.9988 0.9910 -0.0700 -0.8070 -0.5580
-4.0060 -1.0045 12.0051 0.0233 0.3705 -0.9250
9.9921 -2.9960 4.0079 -0.6392 0.7944 0.0367
10.9943 -1.9951 0.0063 -0.5831 0.6703 0.3483
1.0070 4.0010 -11.0049 0.3179 -0.4178 0.8227
-9.9921 2.9960 -4.0079 0.6392 -0.7944 -0.0367
-10.9936 1.9954 -1.0070 0.5879 -0.7261 -0.2850
6.9916 -3.9971 7.0074 -0.6121 0.7290 -0.2832
6.9940 -8.9919 3.0021 -0.9738 0.3435 -0.1441
4.9937 -8.9932 5.0022 -0.9050 0.3215 -0.3422
2.9947 -9.9931 5.0004 -0.9029 0.1554 -0.4366
4.9950 -9.9918 3.0003 -0.9717 0.1774 -0.2385
0.0009 -10.9908 -2.0070 -0.8281 -0.4685 -0.1241
5.0018 9.9959 -5.9957 0.5943 0.3234 0.7863
-1.0000 -11.9911 -0.0068 -0.8747 -0.4560 -0.3092
-2.0001 -10.9925 0.9938 -0.7641 -0.4346 -0.3854
-3.0009 -10.9935 2.9945 -0.7345 -0.3897 -0.5477
-4.0017 -9.9952 4.9957 -0.6287 -0.3124 -0.6873
-10.9937 -1.0023 -1.0085 0.3594 -0.8234 -0.3534
-9.9915 -0.0014 -5.0101 0.4155 -0.9476 -0.0418
-1.9916 2.0016 -11.0079 0.2831 -0.6832 0.6697
11.9959 2.0032 -2.9931 -0.3034 0.6993 0.6650
-11.9939 -2.0021 -0.0090 0.3177 -0.8668 -0.4752

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.108
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    1.00    --  -41.15 125.00  30.00   94
  2  ω    -69.00  32.00   1.00    1.00    --  -41.15  57.00   0.00  101
  3  ω     32.00 131.00   1.00    4.00    --  104.96 -45.00 -30.00   99
  4  ω     76.00 177.00   1.00    4.00    --  104.96  61.00 -90.00  101
  5  ω     22.00 109.00   1.00    4.00    --  104.96 -94.00   0.00   87
  6  ω     29.00 138.00   1.00    4.00    --  104.96 -77.00 150.00  109
  7  ω     94.00 178.00   1.00    4.00    --  104.96 125.00  90.00   84
  8  ω   -117.00  -9.00   1.00    1.00    --  -41.15 -77.00-120.00  108
  9  ω   -117.00  -9.00   1.00    1.00    --  -41.15 -77.00  30.00  108
 10  ω     52.00 126.00   1.00    4.00    --  104.96  15.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392050000
_diffrn_orient_matrix_UB_12      0.0762154000
_diffrn_orient_matrix_UB_13      -0.0047655000
_diffrn_orient_matrix_UB_21      0.0668167000
_diffrn_orient_matrix_UB_22      0.0324275000
_diffrn_orient_matrix_UB_23      0.0558694000
_diffrn_orient_matrix_UB_31      0.0358575000
_diffrn_orient_matrix_UB_32      0.0228271000
_diffrn_orient_matrix_UB_33      -0.0631758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10192
_reflns_number_total             11056
_reflns_odcompleteness_completeness 99.70
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.030
_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)+(0.0700P)²+2.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24), C39(H39), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C6(H6), C21(H21), C2(H2), C20(H20), C5(H5), C3(H3), C4(H4),
 C32(H32), C34(H34), C33(H33)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C26(H26A,
 H26B,H26C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.80049(2) 0.40485(2) 0.69374(2) 0.03046(11) Uani 1 1 d . . . . .
Mg1 Mg 0.73899(4) 0.51775(4) 0.71743(3) 0.03082(15) Uani 1 1 d . . . . .
F11 F 0.84510(6) -0.00419(5) 0.63834(5) 0.0253(2) Uani 1 1 d . . . . .
F10 F 0.67095(5) -0.00279(5) 0.78803(6) 0.0263(2) Uani 1 1 d . . . . .
F5 F 0.65923(5) 0.15328(6) 0.80079(5) 0.0270(2) Uani 1 1 d . . . . .
F20 F 0.72181(6) 0.22375(5) 0.69386(6) 0.0272(2) Uani 1 1 d . . . . .
F12 F 0.93914(6) 0.04285(6) 0.55925(6) 0.0293(2) Uani 1 1 d . . . . .
F16 F 0.69345(6) -0.03569(5) 0.64653(6) 0.0288(2) Uani 1 1 d . . . . .
F4 F 0.66758(7) 0.20764(6) 0.93341(6) 0.0349(3) Uani 1 1 d . . . . .
F13 F 0.99188(6) 0.18541(6) 0.57393(6) 0.0322(2) Uani 1 1 d . . . . .
F15 F 0.86882(6) 0.22902(6) 0.76053(6) 0.0335(2) Uani 1 1 d . . . . .
F19 F 0.61053(6) 0.24992(6) 0.57871(6) 0.0358(3) Uani 1 1 d . . . . .
F1 F 0.91705(6) 0.10694(7) 0.86357(6) 0.0382(3) Uani 1 1 d . . . . .
F18 F 0.54006(6) 0.13480(7) 0.49638(6) 0.0359(3) Uani 1 1 d . . . . .
F14 F 0.95165(7) 0.27719(6) 0.67392(7) 0.0398(3) Uani 1 1 d . . . . .
F17 F 0.58339(6) -0.00752(6) 0.53424(6) 0.0349(3) Uani 1 1 d . . . . .
F6 F 0.92317(6) -0.02373(7) 0.77860(6) 0.0365(3) Uani 1 1 d . . . . .
F9 F 0.67435(7) -0.13966(6) 0.84077(7) 0.0425(3) Uani 1 1 d . . . . .
F3 F 0.79998(8) 0.21948(7) 1.03174(6) 0.0477(3) Uani 1 1 d . . . . .
F2 F 0.92483(7) 0.16862(9) 0.99390(7) 0.0540(4) Uani 1 1 d . . . . .
N2 N 0.67069(7) 0.54482(7) 0.77901(7) 0.0188(3) Uani 1 1 d . . . . .
N1 N 0.71187(8) 0.59398(7) 0.64115(7) 0.0200(3) Uani 1 1 d . . . . .
F8 F 0.80016(10) -0.22277(8) 0.86122(11) 0.0697(5) Uani 1 1 d . . . . .
F7 F 0.92365(9) -0.16153(9) 0.82927(10) 0.0722(5) Uani 1 1 d . . . . .
C30 C 0.74956(9) 0.57820(9) 0.58396(9) 0.0207(3) Uani 1 1 d . . . . .
C59 C 0.87322(9) 0.06528(9) 0.65184(9) 0.0212(3) Uani 1 1 d . . . . .
C47 C 0.72722(9) 0.15547(9) 0.84568(9) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.62680(9) 0.60449(9) 0.76460(9) 0.0191(3) Uani 1 1 d . . . . .
C65 C 0.67487(9) 0.03686(9) 0.63470(9) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.62422(9) 0.64862(9) 0.70163(9) 0.0219(3) Uani 1 1 d . . . . .
C60 C 0.71281(9) 0.09250(9) 0.67953(9) 0.0194(3) Uani 1 1 d . . . . .
C58 C 0.92010(9) 0.08889(10) 0.60863(9) 0.0230(3) Uani 1 1 d . . . . .
C18 C 0.68231(9) 0.49675(9) 0.84202(9) 0.0188(3) Uani 1 1 d . . . . .
C23 C 0.74003(9) 0.51435(9) 0.90285(9) 0.0204(3) Uani 1 1 d . . . . .
C48 C 0.79551(9) -0.00609(9) 0.77726(9) 0.0217(3) Uani 1 1 d . . . . .
C42 C 0.78819(9) 0.12766(9) 0.82336(9) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.64298(9) 0.42942(9) 0.83867(9) 0.0220(3) Uani 1 1 d . . . . .
C53 C 0.73529(10) -0.04010(9) 0.79626(9) 0.0241(3) Uani 1 1 d . . . . .
C35 C 0.71496(9) 0.53092(9) 0.52587(9) 0.0222(3) Uani 1 1 d . . . . .
C54 C 0.85270(9) 0.10854(9) 0.70561(9) 0.0204(3) Uani 1 1 d . . . . .
C61 C 0.68819(9) 0.16397(9) 0.65667(9) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.66131(9) 0.64638(9) 0.64389(9) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.75753(9) 0.46314(10) 0.96027(9) 0.0246(3) Uani 1 1 d . . . . .
H22 H 0.7957 0.4744 1.0021 0.029 Uiso 1 1 calc R . . . .
C57 C 0.94699(9) 0.16079(10) 0.61572(9) 0.0246(4) Uani 1 1 d . . . . .
C64 C 0.61688(9) 0.04961(10) 0.57474(9) 0.0255(4) Uani 1 1 d . . . . .
C63 C 0.59481(9) 0.12131(11) 0.55559(9) 0.0263(4) Uani 1 1 d . . . . .
C56 C 0.92712(9) 0.20680(10) 0.66673(10) 0.0264(4) Uani 1 1 d . . . . .
C62 C 0.63095(10) 0.17916(10) 0.59716(9) 0.0257(4) Uani 1 1 d . . . . .
C46 C 0.73012(11) 0.18572(9) 0.91464(10) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.57274(9) 0.63052(10) 0.81204(9) 0.0240(3) Uani 1 1 d . . . . .
C27 C 0.78207(9) 0.58752(10) 0.90553(9) 0.0240(3) Uani 1 1 d . . . . .
H27 H 0.7476 0.6252 0.8766 0.029 Uiso 1 1 calc R . . . .
C31 C 0.82383(10) 0.59993(9) 0.59264(9) 0.0244(4) Uani 1 1 d . . . . .
C6 C 0.84322(10) 0.36955(10) 0.83871(10) 0.0273(4) Uani 1 1 d . . . . .
H6 H 0.7923 0.3608 0.8366 0.033 Uiso 1 1 calc R . . . .
C21 C 0.71981(10) 0.39596(10) 0.95699(10) 0.0275(4) Uani 1 1 d . . . . .
H21 H 0.7330 0.3610 0.9959 0.033 Uiso 1 1 calc R . . . .
C2 C 0.94042(10) 0.40656(9) 0.77775(10) 0.0268(4) Uani 1 1 d . . . . .
H2 H 0.9544 0.4227 0.7345 0.032 Uiso 1 1 calc R . . . .
C24 C 0.57907(10) 0.40991(10) 0.77482(10) 0.0263(4) Uani 1 1 d . . . . .
H24 H 0.5700 0.4536 0.7408 0.032 Uiso 1 1 calc R . . . .
C11 C 0.58115(10) 0.59348(10) 0.88744(10) 0.0264(4) Uani 1 1 d . . . . .
H11A H 0.5712 0.5399 0.8810 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.5459 0.6158 0.9130 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.6317 0.6011 0.9165 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.66314(10) 0.37983(10) 0.89718(10) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.6373 0.3339 0.8958 0.031 Uiso 1 1 calc R . . . .
C39 C 0.63452(10) 0.50702(10) 0.51700(9) 0.0253(4) Uani 1 1 d . . . . .
H39 H 0.6084 0.5475 0.5378 0.030 Uiso 1 1 calc R . . . .
C55 C 0.88266(9) 0.17978(10) 0.71094(9) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.86758(10) 0.39321(9) 0.77830(10) 0.0250(4) Uani 1 1 d . . . . .
C5 C 0.89743(11) 0.35907(10) 0.90326(10) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.8833 0.3429 0.9464 0.036 Uiso 1 1 calc R . . . .
C49 C 0.85854(10) -0.04988(11) 0.79118(10) 0.0305(4) Uani 1 1 d . . . . .
C43 C 0.85342(10) 0.13365(11) 0.87711(10) 0.0292(4) Uani 1 1 d . . . . .
C14 C 0.63931(11) 0.71070(10) 0.58727(9) 0.0275(4) Uani 1 1 d . . . . .
C45 C 0.79657(12) 0.19081(11) 0.96476(10) 0.0339(4) Uani 1 1 d . . . . .
C3 C 0.99245(10) 0.39545(10) 0.84264(11) 0.0307(4) Uani 1 1 d . . . . .
H3 H 1.0434 0.4041 0.8446 0.037 Uiso 1 1 calc R . . . .
C4 C 0.97033(11) 0.37164(11) 0.90529(11) 0.0325(4) Uani 1 1 d . . . . .
H4 H 1.0064 0.3641 0.9497 0.039 Uiso 1 1 calc R . . . .
C52 C 0.73527(11) -0.11139(11) 0.82353(11) 0.0327(4) Uani 1 1 d . . . . .
C32 C 0.86303(10) 0.57423(11) 0.54246(10) 0.0310(4) Uani 1 1 d . . . . .
H32 H 0.9132 0.5888 0.5474 0.037 Uiso 1 1 calc R . . . .
C44 C 0.85925(12) 0.16487(12) 0.94569(11) 0.0360(4) Uani 1 1 d . . . . .
C36 C 0.86259(10) 0.64875(10) 0.65638(10) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.8249 0.6660 0.6833 0.035 Uiso 1 1 calc R . . . .
C34 C 0.75665(11) 0.50676(10) 0.47741(10) 0.0291(4) Uani 1 1 d . . . . .
H34 H 0.7344 0.4751 0.4378 0.035 Uiso 1 1 calc R . . . .
C33 C 0.82994(11) 0.52779(12) 0.48569(11) 0.0343(4) Uani 1 1 d . . . . .
H33 H 0.8575 0.5102 0.4522 0.041 Uiso 1 1 calc R . . . .
C25 C 0.59811(12) 0.34277(11) 0.73199(11) 0.0350(4) Uani 1 1 d . . . . .
H25A H 0.6448 0.3523 0.7174 0.053 Uiso 1 1 calc GR . . . .
H25B H 0.5584 0.3349 0.6881 0.053 Uiso 1 1 calc GR . . . .
H25C H 0.6033 0.2982 0.7631 0.053 Uiso 1 1 calc GR . . . .
C40 C 0.62889(11) 0.43569(11) 0.56033(12) 0.0355(4) Uani 1 1 d . . . . .
H40A H 0.6593 0.3966 0.5454 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.5772 0.4193 0.5504 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.6466 0.4456 0.6129 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.59362(11) 0.49587(12) 0.43670(11) 0.0368(4) Uani 1 1 d . . . . .
H41A H 0.5992 0.5406 0.4084 0.055 Uiso 1 1 calc GR . . . .
H41B H 0.5410 0.4870 0.4341 0.055 Uiso 1 1 calc GR . . . .
H41C H 0.6146 0.4529 0.4163 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.67740(13) 0.71096(11) 0.52262(10) 0.0346(4) Uani 1 1 d . . . . .
H17A H 0.7312 0.7127 0.5413 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.6613 0.7548 0.4918 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.6640 0.6656 0.4934 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.92120(11) 0.60314(13) 0.70937(11) 0.0386(5) Uani 1 1 d . . . . .
H37A H 0.8981 0.5587 0.7249 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.9429 0.6335 0.7524 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.9601 0.5880 0.6847 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.55537(12) 0.70821(12) 0.55466(11) 0.0397(5) Uani 1 1 d . . . . .
H16A H 0.5423 0.6606 0.5292 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.5413 0.7493 0.5198 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.5290 0.7131 0.5942 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.50736(11) 0.39449(12) 0.80039(12) 0.0373(5) Uani 1 1 d . . . . .
H26A H 0.5139 0.3500 0.8316 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.4665 0.3863 0.7575 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.4959 0.4374 0.8283 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.80980(13) 0.61832(12) 0.98289(11) 0.0383(5) Uani 1 1 d . . . . .
H29A H 0.7686 0.6208 1.0075 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.8301 0.6684 0.9802 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.8485 0.5856 1.0107 0.058 Uiso 1 1 calc GR . . . .
C50 C 0.86070(13) -0.12209(13) 0.81816(13) 0.0445(5) Uani 1 1 d . . . . .
C12 C 0.58346(13) 0.71464(11) 0.82796(11) 0.0380(5) Uani 1 1 d . . . . .
H12A H 0.6354 0.7245 0.8515 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.5519 0.7304 0.8606 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.5699 0.7425 0.7818 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.79887(14) -0.15340(12) 0.83429(13) 0.0442(5) Uani 1 1 d . . . . .
C13 C 0.49386(11) 0.61575(14) 0.76728(11) 0.0410(5) Uani 1 1 d . . . . .
H13A H 0.4859 0.6427 0.7206 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.4581 0.6330 0.7949 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.4872 0.5622 0.7578 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.65963(14) 0.78513(10) 0.62812(11) 0.0378(5) Uani 1 1 d . . . . .
H15A H 0.6343 0.7887 0.6685 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.6442 0.8267 0.5940 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.7133 0.7874 0.6478 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.78757(10) 0.08065(10) 0.74685(10) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.84749(12) 0.57867(13) 0.86921(14) 0.0438(5) Uani 1 1 d . . . . .
H28A H 0.8826 0.5425 0.8969 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.8722 0.6269 0.8687 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.8295 0.5610 0.8187 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.89921(16) 0.71757(14) 0.63154(14) 0.0545(7) Uani 1 1 d . . . . .
H38A H 0.9351 0.7018 0.6034 0.082 Uiso 1 1 calc GR . . . .
H38B H 0.9248 0.7460 0.6746 0.082 Uiso 1 1 calc GR . . . .
H38C H 0.8613 0.7490 0.6007 0.082 Uiso 1 1 calc GR . . . .
H8 H 0.5915(12) 0.6872(12) 0.6986(11) 0.022(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Mg1 2.4144(7) . ?
Cl1 C1 1.7879(18) . ?
Mg1 N2 1.9593(15) . ?
Mg1 N1 1.9577(14) . ?
Mg1 C30 2.7719(17) . ?
Mg1 C18 2.7950(17) . ?
F11 C59 1.3520(19) . ?
F10 C53 1.346(2) . ?
F5 C47 1.346(2) . ?
F20 C61 1.3505(19) . ?
F12 C58 1.346(2) . ?
F16 C65 1.3512(19) . ?
F4 C46 1.346(2) . ?
F13 C57 1.341(2) . ?
F15 C55 1.348(2) . ?
F19 C62 1.347(2) . ?
F1 C43 1.351(2) . ?
F18 C63 1.343(2) . ?
F14 C56 1.338(2) . ?
F17 C64 1.340(2) . ?
F6 C49 1.357(2) . ?
F9 C52 1.344(2) . ?
F3 C45 1.344(2) . ?
F2 C44 1.340(2) . ?
N2 C7 1.334(2) . ?
N2 C18 1.437(2) . ?
N1 C30 1.435(2) . ?
N1 C9 1.337(2) . ?
F8 C51 1.341(2) . ?
F7 C50 1.340(2) . ?
C30 C35 1.412(2) . ?
C30 C31 1.405(2) . ?
C59 C58 1.383(2) . ?
C59 C54 1.391(2) . ?
C47 C42 1.385(2) . ?
C47 C46 1.390(2) . ?
C7 C8 1.412(2) . ?
C7 C10 1.556(2) . ?
C65 C60 1.387(2) . ?
C65 C64 1.385(2) . ?
C8 C9 1.409(2) . ?
C8 H8 0.91(2) . ?
C60 C61 1.395(2) . ?
C60 B1 1.660(2) . ?
C58 C57 1.378(3) . ?
C18 C23 1.409(2) . ?
C18 C19 1.405(2) . ?
C23 C22 1.395(2) . ?
C23 C27 1.521(2) . ?
C48 C53 1.389(2) . ?
C48 C49 1.383(2) . ?
C48 B1 1.652(2) . ?
C42 C43 1.390(2) . ?
C42 B1 1.660(2) . ?
C19 C24 1.519(2) . ?
C19 C20 1.394(2) . ?
C53 C52 1.377(3) . ?
C35 C39 1.525(2) . ?
C35 C34 1.389(3) . ?
C54 C55 1.388(2) . ?
C54 B1 1.653(2) . ?
C61 C62 1.379(2) . ?
C9 C14 1.557(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(3) . ?
C57 C56 1.375(3) . ?
C64 C63 1.372(3) . ?
C63 C62 1.376(3) . ?
C56 C55 1.383(3) . ?
C46 C45 1.371(3) . ?
C10 C11 1.536(2) . ?
C10 C12 1.542(3) . ?
C10 C13 1.534(3) . ?
C27 H27 1.0000 . ?
C27 C29 1.525(2) . ?
C27 C28 1.529(3) . ?
C31 C32 1.392(3) . ?
C31 C36 1.521(2) . ?
C6 H6 0.9500 . ?
C6 C1 1.378(3) . ?
C6 C5 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.375(3) . ?
C2 C3 1.382(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(3) . ?
C24 C26 1.538(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.531(3) . ?
C39 C41 1.534(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.363(3) . ?
C49 C50 1.387(3) . ?
C43 C44 1.382(3) . ?
C14 C17 1.535(3) . ?
C14 C16 1.538(3) . ?
C14 C15 1.542(3) . ?
C45 C44 1.373(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 H4 0.9500 . ?
C52 C51 1.375(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.530(3) . ?
C36 C38 1.532(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C50 C51 1.371(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C1 Cl1 Mg1 101.40(6) . . ?
Cl1 Mg1 C30 91.63(4) . . ?
Cl1 Mg1 C18 108.92(4) . . ?
N2 Mg1 Cl1 135.42(5) . . ?
N2 Mg1 C30 128.49(6) . . ?
N2 Mg1 C18 28.93(5) . . ?
N1 Mg1 Cl1 120.32(5) . . ?
N1 Mg1 N2 99.41(6) . . ?
N1 Mg1 C30 29.38(5) . . ?
N1 Mg1 C18 128.32(6) . . ?
C30 Mg1 C18 157.36(5) . . ?
C7 N2 Mg1 121.78(11) . . ?
C7 N2 C18 128.10(14) . . ?
C18 N2 Mg1 109.80(10) . . ?
C30 N1 Mg1 108.60(10) . . ?
C9 N1 Mg1 121.88(11) . . ?
C9 N1 C30 129.30(14) . . ?
N1 C30 Mg1 42.02(7) . . ?
C35 C30 Mg1 110.25(11) . . ?
C35 C30 N1 118.69(15) . . ?
C31 C30 Mg1 105.91(10) . . ?
C31 C30 N1 119.43(15) . . ?
C31 C30 C35 121.10(16) . . ?
F11 C59 C58 116.11(14) . . ?
F11 C59 C54 119.43(14) . . ?
C58 C59 C54 124.44(16) . . ?
F5 C47 C42 120.92(15) . . ?
F5 C47 C46 115.01(15) . . ?
C42 C47 C46 124.06(16) . . ?
N2 C7 C8 121.40(15) . . ?
N2 C7 C10 124.65(14) . . ?
C8 C7 C10 113.92(14) . . ?
F16 C65 C60 121.23(14) . . ?
F16 C65 C64 114.43(15) . . ?
C64 C65 C60 124.34(16) . . ?
C7 C8 H8 111.8(13) . . ?
C9 C8 C7 134.09(15) . . ?
C9 C8 H8 114.1(13) . . ?
C65 C60 C61 112.97(15) . . ?
C65 C60 B1 125.95(14) . . ?
C61 C60 B1 120.56(14) . . ?
F12 C58 C59 120.88(15) . . ?
F12 C58 C57 119.62(15) . . ?
C57 C58 C59 119.49(16) . . ?
N2 C18 Mg1 41.27(7) . . ?
C23 C18 Mg1 106.45(10) . . ?
C23 C18 N2 118.21(14) . . ?
C19 C18 Mg1 111.67(11) . . ?
C19 C18 N2 120.02(15) . . ?
C19 C18 C23 121.29(15) . . ?
C18 C23 C27 120.58(14) . . ?
C22 C23 C18 118.39(15) . . ?
C22 C23 C27 121.03(15) . . ?
C53 C48 B1 119.25(14) . . ?
C49 C48 C53 113.42(16) . . ?
C49 C48 B1 127.20(16) . . ?
C47 C42 C43 112.91(16) . . ?
C47 C42 B1 126.75(15) . . ?
C43 C42 B1 119.82(15) . . ?
C18 C19 C24 122.47(15) . . ?
C20 C19 C18 118.05(16) . . ?
C20 C19 C24 119.47(15) . . ?
F10 C53 C48 119.76(15) . . ?
F10 C53 C52 115.38(16) . . ?
C52 C53 C48 124.85(17) . . ?
C30 C35 C39 120.91(15) . . ?
C34 C35 C30 117.87(16) . . ?
C34 C35 C39 121.22(15) . . ?
C59 C54 B1 121.31(14) . . ?
C55 C54 C59 113.20(15) . . ?
C55 C54 B1 124.63(15) . . ?
F20 C61 C60 119.42(14) . . ?
F20 C61 C62 116.04(15) . . ?
C62 C61 C60 124.53(16) . . ?
N1 C9 C8 121.31(15) . . ?
N1 C9 C14 124.86(15) . . ?
C8 C9 C14 113.81(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.78(16) . . ?
C21 C22 H22 119.6 . . ?
F13 C57 C58 120.74(16) . . ?
F13 C57 C56 120.58(16) . . ?
C56 C57 C58 118.67(16) . . ?
F17 C64 C65 120.40(16) . . ?
F17 C64 C63 119.79(16) . . ?
C63 C64 C65 119.78(16) . . ?
F18 C63 C64 120.57(17) . . ?
F18 C63 C62 120.65(16) . . ?
C64 C63 C62 118.77(16) . . ?
F14 C56 C57 119.80(16) . . ?
F14 C56 C55 120.39(16) . . ?
C57 C56 C55 119.81(16) . . ?
F19 C62 C61 120.85(16) . . ?
F19 C62 C63 119.57(16) . . ?
C63 C62 C61 119.58(16) . . ?
F4 C46 C47 120.28(17) . . ?
F4 C46 C45 119.71(16) . . ?
C45 C46 C47 119.97(17) . . ?
C11 C10 C7 116.87(14) . . ?
C11 C10 C12 105.31(14) . . ?
C12 C10 C7 109.43(15) . . ?
C13 C10 C7 107.18(14) . . ?
C13 C10 C11 108.12(16) . . ?
C13 C10 C12 109.83(16) . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C29 113.73(15) . . ?
C23 C27 C28 110.41(15) . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 109.31(17) . . ?
C28 C27 H27 107.7 . . ?
C30 C31 C36 121.68(16) . . ?
C32 C31 C30 118.69(16) . . ?
C32 C31 C36 119.61(16) . . ?
C1 C6 H6 121.8 . . ?
C1 C6 C5 116.46(17) . . ?
C5 C6 H6 121.8 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.05(16) . . ?
C20 C21 H21 120.0 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.26(17) . . ?
C3 C2 H2 121.4 . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 111.16(15) . . ?
C19 C24 C26 111.79(15) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.94(15) . . ?
C26 C24 H24 107.9 . . ?
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 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.44(16) . . ?
C21 C20 H20 119.3 . . ?
C35 C39 H39 107.6 . . ?
C35 C39 C40 111.16(14) . . ?
C35 C39 C41 113.30(15) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 109.40(15) . . ?
C41 C39 H39 107.6 . . ?
F15 C55 C54 121.10(15) . . ?
F15 C55 C56 114.61(15) . . ?
C56 C55 C54 124.28(16) . . ?
C6 C1 Cl1 118.06(14) . . ?
C2 C1 Cl1 117.33(14) . . ?
C2 C1 C6 124.58(17) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.00(17) . . ?
C4 C5 H5 119.5 . . ?
F6 C49 C48 120.91(17) . . ?
F6 C49 C50 115.64(16) . . ?
C48 C49 C50 123.45(18) . . ?
F1 C43 C42 119.35(16) . . ?
F1 C43 C44 115.61(16) . . ?
C44 C43 C42 125.04(18) . . ?
C17 C14 C9 116.30(15) . . ?
C17 C14 C16 107.11(16) . . ?
C17 C14 C15 106.52(16) . . ?
C16 C14 C9 109.43(15) . . ?
C16 C14 C15 109.41(17) . . ?
C15 C14 C9 107.91(14) . . ?
F3 C45 C46 120.50(19) . . ?
F3 C45 C44 120.71(18) . . ?
C46 C45 C44 118.79(17) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.17(17) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.54(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
F9 C52 C53 120.74(17) . . ?
F9 C52 C51 119.90(17) . . ?
C51 C52 C53 119.35(18) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.75(17) . . ?
C33 C32 H32 119.6 . . ?
F2 C44 C43 120.79(19) . . ?
F2 C44 C45 119.99(18) . . ?
C45 C44 C43 119.21(18) . . ?
C31 C36 H36 108.3 . . ?
C31 C36 C37 109.81(16) . . ?
C31 C36 C38 112.85(16) . . ?
C37 C36 H36 108.3 . . ?
C37 C36 C38 109.21(17) . . ?
C38 C36 H36 108.3 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.38(17) . . ?
C33 C34 H34 119.3 . . ?
C32 C33 C34 120.21(17) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
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 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
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 . . ?
F7 C50 C49 120.0(2) . . ?
F7 C50 C51 119.52(19) . . ?
C51 C50 C49 120.44(18) . . ?
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 . . ?
F8 C51 C52 120.3(2) . . ?
F8 C51 C50 121.3(2) . . ?
C50 C51 C52 118.43(18) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 B1 C60 112.04(13) . . ?
C48 B1 C42 101.44(13) . . ?
C48 B1 C54 115.40(13) . . ?
C42 B1 C60 115.46(13) . . ?
C54 B1 C60 100.33(12) . . ?
C54 B1 C42 112.83(13) . . ?
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 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_olex2_date_sample_data_collection 2018-04-05
_olex2_submission_original_sample_id hasj180405a
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.808
####################################################################### 
# 
# 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_hasj180318a
_database_code_depnum_ccdc_archive 'CCDC 1865124'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H63 Mg N2, B C24 F20'
_chemical_formula_sum            'C67 H63 B F20 Mg N2'
_chemical_formula_weight         1311.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   18.3516(3)
_cell_length_b                   17.6435(3)
_cell_length_c                   18.8442(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.9920(14)
_cell_angle_gamma                90
_cell_volume                     6086.70(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11476
_cell_measurement_temperature    99.98(16)
_cell_measurement_theta_max      72.8710
_cell_measurement_theta_min      3.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -1 1 0.0129
-12 1 -1 0.0552
-1 1 12 0.1555
7 9 0 0.0847
-7 -9 0 0.1059
-3 0 12 0.1485
2 0 -12 0.1727
3 -11 0 0.1028
-3 11 -1 0.1171
-9 7 -1 0.0913
9 -7 0 0.0657
-12 2 0 0.0536
-5 0 -10 0.1593
-12 1 1 0.0504
-12 0 -1 0.0543
7 1 9 0.1080
12 2 1 0.0258
-12 -2 -1 0.0534
-12 -2 1 0.0549

_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.068
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
11.9921 -0.9921 0.9928 -0.8474 0.5724 0.0213
-11.9921 0.9921 -0.9928 0.8474 -0.5724 -0.0213
-0.9971 0.9990 11.9936 -0.0227 0.0325 0.9827
6.9852 9.0018 -0.0085 -0.8946 -0.4011 0.0526
-6.9852 -9.0018 0.0085 0.8946 0.4011 -0.0526
-2.9946 -0.0020 11.9953 0.1668 0.0277 0.9820
1.9953 0.0014 -11.9947 -0.0931 -0.0681 -0.9778
3.0092 -10.9949 0.0036 0.2413 0.9564 -0.1129
-3.0095 10.9949 -1.0030 -0.2368 -0.9688 0.0321
-9.0007 6.9922 -0.9975 0.3738 -0.9071 0.0208
9.0004 -6.9922 -0.0019 -0.3693 0.8947 -0.1016
-11.9929 1.9918 0.0061 0.8008 -0.6360 0.0686
-4.9988 -0.0031 -9.9916 0.4140 -0.3256 -0.7868
-11.9916 0.9920 1.0061 0.8383 -0.5476 0.1403
-11.9910 -0.0076 -0.9924 0.8894 -0.4965 -0.0304
6.9959 1.0041 8.9905 -0.5990 0.3180 0.7068
11.9889 2.0071 0.9914 -0.9735 0.3446 0.0486
-11.9889 -2.0071 -0.9914 0.9735 -0.3446 -0.0486
-11.9884 -2.0071 1.0075 0.9644 -0.3198 0.1130

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21338
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.823
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  28.00   1.00    3.00    --  -41.15  57.00 150.00   91
  2  ω    -68.00 -18.00   1.00    3.00    --  -41.15  57.00  60.00   50
  3  ω   -106.00 -15.00   1.00    3.00    --  -41.15 -57.00 -90.00   91
  4  ω     36.00 130.00   1.00   15.00    --  104.96 -61.00 120.00   94
  5  ω     83.00 177.00   1.00   15.00    --  104.96  45.00 -90.00   94
  6  ω     94.00 178.00   1.00   15.00    --  104.96 125.00 120.00   84
  7  ω     22.00 109.00   1.00   15.00    --  104.96 -94.00  60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0737724000
_diffrn_orient_matrix_UB_12      -0.0421419000
_diffrn_orient_matrix_UB_13      -0.0045150000
_diffrn_orient_matrix_UB_21      0.0404259000
_diffrn_orient_matrix_UB_22      -0.0759178000
_diffrn_orient_matrix_UB_23      0.0123909000
_diffrn_orient_matrix_UB_31      -0.0041624000
_diffrn_orient_matrix_UB_32      0.0091528000
_diffrn_orient_matrix_UB_33      0.0808296000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10120
_reflns_number_total             11659
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         11659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+3.0985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1363
_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), C33(H33), C21(H21), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C28(H28), C26(H26), C14(H14), C27(H27), C16(H16), C15(H15), C39(H39),
 C37(H37), C36(H36), C41(H41)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
  C31(H31A,H31B,H31C), C42(H42A,H42B,H42C), C32(H32A,H32B,H32C), C43(H43A,H43B,
 H43C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_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 0.26315(3) 0.51615(3) 0.32206(3) 0.02061(14) Uani 1 1 d . . . . .
F5 F 0.69416(6) 0.45769(6) 0.11444(6) 0.0264(2) Uani 1 1 d . . . . .
F1 F 0.74147(7) 0.71873(6) 0.15762(6) 0.0280(2) Uani 1 1 d . . . . .
F10 F 0.92443(6) 0.45614(7) 0.19697(6) 0.0292(2) Uani 1 1 d . . . . .
F15 F 0.67000(6) 0.64910(7) 0.26998(6) 0.0284(2) Uani 1 1 d . . . . .
F6 F 0.68044(6) 0.48821(6) 0.25922(6) 0.0276(2) Uani 1 1 d . . . . .
F16 F 0.83843(6) 0.49199(6) 0.07428(6) 0.0258(2) Uani 1 1 d . . . . .
F2 F 0.63093(7) 0.75351(7) 0.06360(6) 0.0336(3) Uani 1 1 d . . . . .
F11 F 0.91991(6) 0.58159(7) 0.30103(6) 0.0339(3) Uani 1 1 d . . . . .
F3 F 0.55035(7) 0.64151(7) -0.00418(6) 0.0328(3) Uani 1 1 d . . . . .
F4 F 0.58418(6) 0.49406(7) 0.02456(6) 0.0313(3) Uani 1 1 d . . . . .
F14 F 0.67547(8) 0.69895(7) 0.40208(6) 0.0363(3) Uani 1 1 d . . . . .
F20 F 0.89626(7) 0.71087(7) 0.21294(7) 0.0371(3) Uani 1 1 d . . . . .
F9 F 0.92227(7) 0.31511(7) 0.24436(7) 0.0385(3) Uani 1 1 d . . . . .
F17 F 0.93362(7) 0.53496(8) -0.01814(6) 0.0376(3) Uani 1 1 d . . . . .
F7 F 0.67981(8) 0.34671(7) 0.30633(7) 0.0403(3) Uani 1 1 d . . . . .
F8 F 0.80032(9) 0.25674(7) 0.29852(8) 0.0465(3) Uani 1 1 d . . . . .
F13 F 0.80305(9) 0.70058(8) 0.48417(6) 0.0472(4) Uani 1 1 d . . . . .
F12 F 0.92498(8) 0.64016(9) 0.43194(7) 0.0486(4) Uani 1 1 d . . . . .
F18 F 1.01151(9) 0.66539(11) 0.00377(9) 0.0587(4) Uani 1 1 d . . . . .
F19 F 0.99089(9) 0.75185(9) 0.12072(9) 0.0578(4) Uani 1 1 d . . . . .
N1 N 0.29904(8) 0.59379(8) 0.39264(7) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.33510(8) 0.53820(8) 0.25073(7) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.35224(10) 0.64304(10) 0.38117(9) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.38205(9) 0.59590(10) 0.25641(9) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.26027(10) 0.58679(10) 0.45592(9) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.38871(10) 0.64137(10) 0.31787(9) 0.0202(3) Uani 1 1 d . . . . .
H6 H 0.4249 0.6781 0.3164 0.024 Uiso 1 1 calc R . . . .
C49 C 0.68075(10) 0.53242(10) 0.10634(9) 0.0208(3) Uani 1 1 d . . . . .
C48 C 0.62263(10) 0.54956(11) 0.05804(9) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.28981(10) 0.54065(10) 0.51178(9) 0.0216(4) Uani 1 1 d . . . . .
C8 C 0.43407(10) 0.62067(10) 0.19847(9) 0.0215(4) Uani 1 1 d . . . . .
C24 C 0.32237(10) 0.48837(10) 0.19088(9) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.18997(10) 0.61862(11) 0.45654(9) 0.0226(4) Uani 1 1 d . . . . .
C62 C 0.86290(10) 0.59762(11) 0.14972(10) 0.0229(4) Uani 1 1 d . . . . .
C63 C 0.87590(10) 0.55679(11) 0.08877(10) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.37821(10) 0.70894(10) 0.43214(9) 0.0225(4) Uani 1 1 d . . . . .
C55 C 0.86147(11) 0.43247(11) 0.22270(10) 0.0240(4) Uani 1 1 d . . . . .
C25 C 0.36256(10) 0.42072(10) 0.18740(9) 0.0218(4) Uani 1 1 d . . . . .
C61 C 0.73537(11) 0.64568(10) 0.30630(10) 0.0247(4) Uani 1 1 d . . . . .
C18 C 0.36812(11) 0.51210(11) 0.51257(10) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.3965 0.5513 0.4901 0.029 Uiso 1 1 calc R . . . .
C56 C 0.79561(11) 0.61426(10) 0.27625(10) 0.0231(4) Uani 1 1 d . . . . .
C29 C 0.26329(10) 0.50439(10) 0.14160(9) 0.0212(4) Uani 1 1 d . . . . .
C47 C 0.60546(10) 0.62414(12) 0.04372(9) 0.0242(4) Uani 1 1 d . . . . .
C44 C 0.72308(10) 0.58657(10) 0.14404(9) 0.0196(3) Uani 1 1 d . . . . .
C50 C 0.80147(10) 0.48013(10) 0.22365(9) 0.0217(4) Uani 1 1 d . . . . .
C45 C 0.70324(10) 0.66058(10) 0.12634(9) 0.0220(4) Uani 1 1 d . . . . .
C51 C 0.74207(11) 0.44711(11) 0.25351(10) 0.0241(4) Uani 1 1 d . . . . .
C60 C 0.73690(12) 0.67373(11) 0.37525(10) 0.0293(4) Uani 1 1 d . . . . .
C54 C 0.86184(12) 0.35818(11) 0.24735(11) 0.0289(4) Uani 1 1 d . . . . .
C33 C 0.22189(11) 0.57929(11) 0.14488(10) 0.0250(4) Uani 1 1 d . . . . .
H33 H 0.2533 0.6144 0.1733 0.030 Uiso 1 1 calc R . . . .
C28 C 0.24434(11) 0.45099(11) 0.08918(10) 0.0253(4) Uani 1 1 d . . . . .
H28 H 0.2057 0.4609 0.0559 0.030 Uiso 1 1 calc R . . . .
C26 C 0.34093(11) 0.36908(11) 0.13389(10) 0.0258(4) Uani 1 1 d . . . . .
H26 H 0.3667 0.3240 0.1305 0.031 Uiso 1 1 calc R . . . .
C14 C 0.24564(11) 0.52424(11) 0.56714(10) 0.0250(4) Uani 1 1 d . . . . .
H14 H 0.2634 0.4929 0.6041 0.030 Uiso 1 1 calc R . . . .
C46 C 0.64636(11) 0.68051(11) 0.07806(9) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.42515(11) 0.57991(11) 0.12625(9) 0.0246(4) Uani 1 1 d . . . . .
H10A H 0.4352 0.5269 0.1329 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.4586 0.6011 0.0947 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.3760 0.5863 0.1061 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.28225(11) 0.38326(11) 0.08590(10) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.2682 0.3474 0.0514 0.033 Uiso 1 1 calc R . . . .
C58 C 0.86237(13) 0.64294(12) 0.39074(11) 0.0336(5) Uani 1 1 d . . . . .
C16 C 0.14864(11) 0.60116(12) 0.51404(10) 0.0274(4) Uani 1 1 d . . . . .
H16 H 0.1022 0.6218 0.5159 0.033 Uiso 1 1 calc R . . . .
C57 C 0.85800(11) 0.61361(11) 0.32242(11) 0.0278(4) Uani 1 1 d . . . . .
C21 C 0.16026(11) 0.67287(11) 0.39879(10) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.1984 0.6813 0.3658 0.032 Uiso 1 1 calc R . . . .
C15 C 0.17556(11) 0.55393(12) 0.56796(10) 0.0281(4) Uani 1 1 d . . . . .
H15 H 0.1467 0.5419 0.6050 0.034 Uiso 1 1 calc R . . . .
C38 C 0.09691(11) 0.43131(11) 0.36376(11) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.42823(11) 0.40355(11) 0.23853(10) 0.0271(4) Uani 1 1 d . . . . .
H30 H 0.4382 0.4486 0.2681 0.032 Uiso 1 1 calc R . . . .
C39 C 0.07658(11) 0.41027(12) 0.29416(11) 0.0299(4) Uani 1 1 d . . . . .
H39 H 0.0280 0.4164 0.2776 0.036 Uiso 1 1 calc R . . . .
C40 C 0.12521(11) 0.38057(11) 0.24802(11) 0.0299(4) Uani 1 1 d . . . . .
C37 C 0.17020(11) 0.42403(11) 0.38773(12) 0.0303(4) Uani 1 1 d . . . . .
H37 H 0.1859 0.4394 0.4335 0.036 Uiso 1 1 calc R . . . .
C59 C 0.80101(14) 0.67344(12) 0.41752(11) 0.0342(5) Uani 1 1 d . . . . .
C52 C 0.73990(12) 0.37375(12) 0.27835(10) 0.0293(4) Uani 1 1 d . . . . .
C36 C 0.22002(11) 0.39344(11) 0.34251(13) 0.0320(4) Uani 1 1 d . . . . .
H36 H 0.2685 0.3866 0.3592 0.038 Uiso 1 1 calc R . . . .
C53 C 0.80078(13) 0.32835(11) 0.27464(11) 0.0317(4) Uani 1 1 d . . . . .
C9 C 0.42080(12) 0.70502(11) 0.18182(10) 0.0287(4) Uani 1 1 d . . . . .
H9A H 0.3703 0.7127 0.1665 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.4509 0.7205 0.1448 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.4329 0.7346 0.2238 0.043 Uiso 1 1 calc GR . . . .
C64 C 0.92478(11) 0.57779(13) 0.03979(10) 0.0301(4) Uani 1 1 d . . . . .
C67 C 0.90387(11) 0.66366(12) 0.15740(11) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.46158(11) 0.70366(12) 0.44797(11) 0.0299(4) Uani 1 1 d . . . . .
H1A H 0.4739 0.6547 0.4676 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.4773 0.7423 0.4815 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.4855 0.7107 0.4047 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.34494(12) 0.71349(11) 0.50484(10) 0.0291(4) Uani 1 1 d . . . . .
H3A H 0.2928 0.7172 0.4978 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.3637 0.7573 0.5302 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.3577 0.6687 0.5319 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.35852(12) 0.78419(11) 0.39383(10) 0.0275(4) Uani 1 1 d . . . . .
H2A H 0.3797 0.7851 0.3487 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.3772 0.8258 0.4224 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.3064 0.7885 0.3866 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.51333(11) 0.60888(13) 0.22849(11) 0.0306(4) Uani 1 1 d . . . . .
H11A H 0.5219 0.6378 0.2714 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.5462 0.6254 0.1941 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.5214 0.5561 0.2387 0.046 Uiso 1 1 calc GR . . . .
C41 C 0.19805(11) 0.37308(12) 0.27272(12) 0.0316(4) Uani 1 1 d . . . . .
H41 H 0.2321 0.3545 0.2428 0.038 Uiso 1 1 calc R . . . .
C19 C 0.40388(12) 0.49990(13) 0.58775(11) 0.0328(4) Uani 1 1 d . . . . .
H19A H 0.3986 0.5450 0.6155 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.4548 0.4888 0.5850 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.3806 0.4583 0.6099 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.37471(12) 0.43953(12) 0.46882(11) 0.0332(4) Uani 1 1 d . . . . .
H20A H 0.3414 0.4021 0.4845 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.4238 0.4206 0.4751 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.3630 0.4505 0.4194 0.050 Uiso 1 1 calc GR . . . .
C66 C 0.95335(13) 0.68697(14) 0.10965(13) 0.0383(5) Uani 1 1 d . . . . .
C31 C 0.49673(12) 0.38613(13) 0.19948(12) 0.0351(5) Uani 1 1 d . . . . .
H31A H 0.4896 0.3399 0.1730 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.5379 0.3807 0.2335 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.5057 0.4269 0.1675 0.053 Uiso 1 1 calc GR . . . .
C65 C 0.96397(13) 0.64364(15) 0.05074(12) 0.0394(5) Uani 1 1 d . . . . .
C42 C 0.03983(13) 0.45687(14) 0.41297(13) 0.0393(5) Uani 1 1 d . . . . .
H42A H 0.0046 0.4885 0.3872 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.0630 0.4850 0.4519 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.0157 0.4133 0.4310 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.41309(13) 0.33737(14) 0.28789(12) 0.0384(5) Uani 1 1 d . . . . .
H32A H 0.3710 0.3487 0.3135 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.4546 0.3297 0.3210 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.4042 0.2922 0.2602 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.09852(14) 0.35419(15) 0.17467(12) 0.0418(5) Uani 1 1 d . . . . .
H43A H 0.0743 0.3062 0.1781 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.1393 0.3488 0.1458 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.0649 0.3907 0.1534 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.20549(16) 0.61585(14) 0.07270(12) 0.0444(6) Uani 1 1 d . . . . .
H34A H 0.2497 0.6196 0.0485 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.1858 0.6656 0.0789 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.1706 0.5855 0.0450 0.067 Uiso 1 1 calc GR . . . .
B1 B 0.79616(11) 0.57011(11) 0.19858(11) 0.0215(4) Uani 1 1 d . . . . .
C35 C 0.15260(17) 0.56932(15) 0.18324(19) 0.0595(8) Uani 1 1 d . . . . .
H35A H 0.1188 0.5383 0.1550 0.089 Uiso 1 1 calc GR . . . .
H35B H 0.1310 0.6180 0.1906 0.089 Uiso 1 1 calc GR . . . .
H35C H 0.1641 0.5453 0.2284 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.1391(2) 0.74874(17) 0.42860(14) 0.0605(9) Uani 1 1 d . . . . .
H22A H 0.1012 0.7416 0.4606 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.1218 0.7815 0.3904 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.1810 0.7713 0.4538 0.091 Uiso 1 1 calc GR . . . .
C23 C 0.09263(18) 0.64105(17) 0.35640(15) 0.0558(7) Uani 1 1 d . . . . .
H23A H 0.1052 0.5945 0.3339 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.0756 0.6770 0.3208 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.0548 0.6317 0.3880 0.084 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.9892(16) . ?
Mg1 N2 1.9872(16) . ?
Mg1 C37 2.716(2) . ?
Mg1 C36 2.346(2) . ?
F5 C49 1.348(2) . ?
F1 C45 1.354(2) . ?
F10 C55 1.350(2) . ?
F15 C61 1.340(2) . ?
F6 C51 1.354(2) . ?
F16 C63 1.352(2) . ?
F2 C46 1.343(2) . ?
F11 C57 1.355(2) . ?
F3 C47 1.343(2) . ?
F4 C48 1.339(2) . ?
F14 C60 1.343(3) . ?
F20 C67 1.352(2) . ?
F9 C54 1.349(2) . ?
F17 C64 1.347(3) . ?
F7 C52 1.343(2) . ?
F8 C53 1.341(2) . ?
F13 C59 1.342(2) . ?
F12 C58 1.342(2) . ?
F18 C65 1.341(3) . ?
F19 C66 1.345(3) . ?
N1 C5 1.336(2) . ?
N1 C12 1.436(2) . ?
N2 C7 1.333(2) . ?
N2 C24 1.436(2) . ?
C5 C6 1.408(2) . ?
C5 C4 1.561(2) . ?
C7 C6 1.407(2) . ?
C7 C8 1.562(2) . ?
C12 C13 1.409(3) . ?
C12 C17 1.408(3) . ?
C6 H6 0.9300 . ?
C49 C48 1.387(3) . ?
C49 C44 1.394(3) . ?
C48 C47 1.375(3) . ?
C13 C18 1.522(3) . ?
C13 C14 1.395(3) . ?
C8 C10 1.538(2) . ?
C8 C9 1.537(3) . ?
C8 C11 1.538(3) . ?
C24 C25 1.407(3) . ?
C24 C29 1.406(3) . ?
C17 C16 1.400(3) . ?
C17 C21 1.521(3) . ?
C62 C63 1.390(3) . ?
C62 C67 1.389(3) . ?
C62 B1 1.655(3) . ?
C63 C64 1.382(3) . ?
C4 C1 1.541(3) . ?
C4 C3 1.540(3) . ?
C4 C2 1.542(3) . ?
C55 C50 1.387(3) . ?
C55 C54 1.390(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.520(3) . ?
C61 C56 1.392(3) . ?
C61 C60 1.389(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.535(3) . ?
C18 C20 1.532(3) . ?
C56 C57 1.389(3) . ?
C56 B1 1.659(3) . ?
C29 C33 1.528(3) . ?
C29 C28 1.392(3) . ?
C47 C46 1.380(3) . ?
C44 C45 1.390(3) . ?
C44 B1 1.658(3) . ?
C50 C51 1.389(3) . ?
C50 B1 1.657(3) . ?
C45 C46 1.382(3) . ?
C51 C52 1.378(3) . ?
C60 C59 1.374(3) . ?
C54 C53 1.370(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.517(3) . ?
C33 C35 1.516(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C27 H27 0.9300 . ?
C58 C57 1.385(3) . ?
C58 C59 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.513(3) . ?
C21 C23 1.535(3) . ?
C15 H15 0.9300 . ?
C38 C39 1.389(3) . ?
C38 C37 1.395(3) . ?
C38 C42 1.515(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.531(3) . ?
C30 C32 1.530(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(3) . ?
C40 C41 1.391(3) . ?
C40 C43 1.508(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.401(3) . ?
C52 C53 1.380(3) . ?
C36 H36 0.9300 . ?
C36 C41 1.395(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C64 C65 1.375(3) . ?
C67 C66 1.385(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C41 H41 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C66 C65 1.373(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N1 Mg1 C37 107.26(7) . . ?
N1 Mg1 C36 128.72(8) . . ?
N2 Mg1 N1 96.47(6) . . ?
N2 Mg1 C37 153.30(7) . . ?
N2 Mg1 C36 122.64(8) . . ?
C36 Mg1 C37 31.04(7) . . ?
C5 N1 Mg1 123.48(12) . . ?
C5 N1 C12 126.89(15) . . ?
C12 N1 Mg1 109.62(11) . . ?
C7 N2 Mg1 123.45(12) . . ?
C7 N2 C24 126.83(15) . . ?
C24 N2 Mg1 109.39(11) . . ?
N1 C5 C6 121.28(16) . . ?
N1 C5 C4 125.47(15) . . ?
C6 C5 C4 113.19(15) . . ?
N2 C7 C6 121.35(16) . . ?
N2 C7 C8 125.48(15) . . ?
C6 C7 C8 113.17(15) . . ?
C13 C12 N1 118.88(16) . . ?
C17 C12 N1 118.69(16) . . ?
C17 C12 C13 121.96(16) . . ?
C5 C6 H6 113.2 . . ?
C7 C6 C5 133.62(17) . . ?
C7 C6 H6 113.2 . . ?
F5 C49 C48 114.44(16) . . ?
F5 C49 C44 121.45(16) . . ?
C48 C49 C44 124.12(17) . . ?
F4 C48 C49 120.39(17) . . ?
F4 C48 C47 120.08(16) . . ?
C47 C48 C49 119.52(17) . . ?
C12 C13 C18 120.82(16) . . ?
C14 C13 C12 117.72(17) . . ?
C14 C13 C18 121.43(17) . . ?
C10 C8 C7 117.08(15) . . ?
C9 C8 C7 108.53(15) . . ?
C9 C8 C10 105.46(15) . . ?
C9 C8 C11 109.78(16) . . ?
C11 C8 C7 108.28(14) . . ?
C11 C8 C10 107.58(15) . . ?
C25 C24 N2 119.92(15) . . ?
C29 C24 N2 118.11(16) . . ?
C29 C24 C25 121.48(16) . . ?
C12 C17 C21 121.87(16) . . ?
C16 C17 C12 117.71(17) . . ?
C16 C17 C21 120.38(17) . . ?
C63 C62 B1 118.93(16) . . ?
C67 C62 C63 113.45(18) . . ?
C67 C62 B1 127.18(18) . . ?
F16 C63 C62 119.39(17) . . ?
F16 C63 C64 115.88(17) . . ?
C64 C63 C62 124.73(18) . . ?
C1 C4 C5 109.30(15) . . ?
C1 C4 C2 109.87(16) . . ?
C3 C4 C5 117.58(15) . . ?
C3 C4 C1 106.29(16) . . ?
C3 C4 C2 106.08(16) . . ?
C2 C4 C5 107.56(14) . . ?
F10 C55 C50 121.14(16) . . ?
F10 C55 C54 115.30(17) . . ?
C50 C55 C54 123.56(19) . . ?
C24 C25 C30 122.31(16) . . ?
C26 C25 C24 117.63(17) . . ?
C26 C25 C30 120.05(17) . . ?
F15 C61 C56 121.21(16) . . ?
F15 C61 C60 114.89(18) . . ?
C60 C61 C56 123.89(19) . . ?
C13 C18 H18 107.0 . . ?
C13 C18 C19 113.47(16) . . ?
C13 C18 C20 112.40(16) . . ?
C19 C18 H18 107.0 . . ?
C20 C18 H18 107.0 . . ?
C20 C18 C19 109.56(16) . . ?
C61 C56 B1 126.85(16) . . ?
C57 C56 C61 113.07(17) . . ?
C57 C56 B1 119.58(17) . . ?
C24 C29 C33 120.66(16) . . ?
C28 C29 C24 118.41(17) . . ?
C28 C29 C33 120.92(17) . . ?
F3 C47 C48 120.11(18) . . ?
F3 C47 C46 120.68(18) . . ?
C48 C47 C46 119.20(17) . . ?
C49 C44 B1 126.43(16) . . ?
C45 C44 C49 113.21(16) . . ?
C45 C44 B1 120.04(16) . . ?
C55 C50 C51 113.39(17) . . ?
C55 C50 B1 127.47(17) . . ?
C51 C50 B1 119.01(16) . . ?
F1 C45 C44 119.21(16) . . ?
F1 C45 C46 116.02(16) . . ?
C46 C45 C44 124.77(18) . . ?
F6 C51 C50 119.40(16) . . ?
F6 C51 C52 115.60(18) . . ?
C52 C51 C50 125.00(19) . . ?
F14 C60 C61 120.49(19) . . ?
F14 C60 C59 119.35(18) . . ?
C59 C60 C61 120.1(2) . . ?
F9 C54 C55 120.14(19) . . ?
F9 C54 C53 119.70(18) . . ?
C53 C54 C55 120.16(19) . . ?
C29 C33 H33 107.1 . . ?
C34 C33 C29 113.58(17) . . ?
C34 C33 H33 107.1 . . ?
C35 C33 C29 110.79(17) . . ?
C35 C33 H33 107.1 . . ?
C35 C33 C34 110.9(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.92(18) . . ?
C27 C28 H28 119.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.65(18) . . ?
C27 C26 H26 119.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.09(18) . . ?
C15 C14 H14 119.5 . . ?
F2 C46 C47 119.75(17) . . ?
F2 C46 C45 121.11(18) . . ?
C47 C46 C45 119.14(18) . . ?
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 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.88(17) . . ?
C26 C27 H27 120.1 . . ?
F12 C58 C57 121.1(2) . . ?
F12 C58 C59 119.46(19) . . ?
C59 C58 C57 119.44(19) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.19(18) . . ?
C15 C16 H16 119.4 . . ?
F11 C57 C56 119.26(17) . . ?
F11 C57 C58 115.90(18) . . ?
C58 C57 C56 124.8(2) . . ?
C17 C21 H21 108.3 . . ?
C17 C21 C23 112.25(18) . . ?
C22 C21 C17 112.30(17) . . ?
C22 C21 H21 108.3 . . ?
C22 C21 C23 107.4(2) . . ?
C23 C21 H21 108.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(17) . . ?
C16 C15 H15 119.9 . . ?
C39 C38 C37 118.1(2) . . ?
C39 C38 C42 120.38(19) . . ?
C37 C38 C42 121.43(19) . . ?
C25 C30 H30 107.9 . . ?
C25 C30 C31 112.12(16) . . ?
C25 C30 C32 111.59(17) . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C32 C30 C31 109.20(17) . . ?
C38 C39 H39 118.3 . . ?
C38 C39 C40 123.31(19) . . ?
C40 C39 H39 118.3 . . ?
C39 C40 C43 120.5(2) . . ?
C41 C40 C39 118.0(2) . . ?
C41 C40 C43 121.4(2) . . ?
Mg1 C37 H37 94.8 . . ?
C38 C37 Mg1 114.81(14) . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(2) . . ?
C36 C37 Mg1 59.74(11) . . ?
C36 C37 H37 120.2 . . ?
F13 C59 C60 120.5(2) . . ?
F13 C59 C58 120.8(2) . . ?
C60 C59 C58 118.59(19) . . ?
F7 C52 C51 120.7(2) . . ?
F7 C52 C53 120.22(18) . . ?
C51 C52 C53 119.03(19) . . ?
Mg1 C36 H36 81.4 . . ?
C37 C36 Mg1 89.22(13) . . ?
C37 C36 H36 119.5 . . ?
C41 C36 Mg1 99.29(13) . . ?
C41 C36 C37 120.96(19) . . ?
C41 C36 H36 119.5 . . ?
F8 C53 C54 120.8(2) . . ?
F8 C53 C52 120.4(2) . . ?
C54 C53 C52 118.82(18) . . ?
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 . . ?
F17 C64 C63 120.77(19) . . ?
F17 C64 C65 120.31(19) . . ?
C65 C64 C63 118.9(2) . . ?
F20 C67 C62 120.86(18) . . ?
F20 C67 C66 115.32(18) . . ?
C66 C67 C62 123.8(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 . . ?
C40 C41 C36 119.9(2) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
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 . . ?
F19 C66 C67 120.3(2) . . ?
F19 C66 C65 120.0(2) . . ?
C65 C66 C67 119.8(2) . . ?
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 . . ?
F18 C65 C64 120.0(2) . . ?
F18 C65 C66 120.6(2) . . ?
C66 C65 C64 119.3(2) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 . . ?
C62 B1 C56 113.78(15) . . ?
C62 B1 C44 101.64(14) . . ?
C62 B1 C50 114.10(15) . . ?
C44 B1 C56 114.23(15) . . ?
C50 B1 C56 101.67(14) . . ?
C50 B1 C44 111.94(14) . . ?
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 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 . . ?

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 N1 C5 C6 -2.2(2) . . . . ?
Mg1 N1 C5 C4 174.95(13) . . . . ?
Mg1 N1 C12 C13 92.19(16) . . . . ?
Mg1 N1 C12 C17 -80.11(17) . . . . ?
Mg1 N2 C7 C6 6.4(2) . . . . ?
Mg1 N2 C7 C8 -173.41(13) . . . . ?
Mg1 N2 C24 C25 -95.25(16) . . . . ?
Mg1 N2 C24 C29 76.90(17) . . . . ?
Mg1 C37 C36 C41 -100.37(19) . . . . ?
Mg1 C36 C41 C40 -97.00(18) . . . . ?
F5 C49 C48 F4 1.0(2) . . . . ?
F5 C49 C48 C47 -177.87(16) . . . . ?
F5 C49 C44 C45 177.23(16) . . . . ?
F5 C49 C44 B1 3.8(3) . . . . ?
F1 C45 C46 F2 0.2(3) . . . . ?
F1 C45 C46 C47 179.46(16) . . . . ?
F10 C55 C50 C51 -178.49(15) . . . . ?
F10 C55 C50 B1 -2.7(3) . . . . ?
F10 C55 C54 F9 -0.2(3) . . . . ?
F10 C55 C54 C53 179.95(17) . . . . ?
F15 C61 C56 C57 -178.22(16) . . . . ?
F15 C61 C56 B1 -6.5(3) . . . . ?
F15 C61 C60 F14 2.5(3) . . . . ?
F15 C61 C60 C59 -179.76(17) . . . . ?
F6 C51 C52 F7 -0.3(3) . . . . ?
F6 C51 C52 C53 -179.72(17) . . . . ?
F16 C63 C64 F17 -0.3(3) . . . . ?
F16 C63 C64 C65 179.12(18) . . . . ?
F3 C47 C46 F2 0.1(3) . . . . ?
F3 C47 C46 C45 -179.16(16) . . . . ?
F4 C48 C47 F3 -0.4(3) . . . . ?
F4 C48 C47 C46 -179.13(16) . . . . ?
F14 C60 C59 F13 -2.4(3) . . . . ?
F14 C60 C59 C58 175.87(18) . . . . ?
F20 C67 C66 F19 1.1(3) . . . . ?
F20 C67 C66 C65 -178.8(2) . . . . ?
F9 C54 C53 F8 0.0(3) . . . . ?
F9 C54 C53 C52 178.92(17) . . . . ?
F17 C64 C65 F18 -0.3(3) . . . . ?
F17 C64 C65 C66 179.1(2) . . . . ?
F7 C52 C53 F8 0.4(3) . . . . ?
F7 C52 C53 C54 -178.47(18) . . . . ?
F12 C58 C57 F11 0.9(3) . . . . ?
F12 C58 C57 C56 -179.85(19) . . . . ?
F12 C58 C59 F13 0.2(3) . . . . ?
F12 C58 C59 C60 -178.10(19) . . . . ?
F19 C66 C65 F18 -0.1(4) . . . . ?
F19 C66 C65 C64 -179.5(2) . . . . ?
N1 C5 C6 C7 0.6(3) . . . . ?
N1 C5 C4 C1 127.18(18) . . . . ?
N1 C5 C4 C3 6.0(3) . . . . ?
N1 C5 C4 C2 -113.58(19) . . . . ?
N1 C12 C13 C18 12.8(2) . . . . ?
N1 C12 C13 C14 -169.19(16) . . . . ?
N1 C12 C17 C16 170.20(16) . . . . ?
N1 C12 C17 C21 -12.3(3) . . . . ?
N2 C7 C6 C5 -3.0(3) . . . . ?
N2 C7 C8 C10 6.2(3) . . . . ?
N2 C7 C8 C9 125.31(18) . . . . ?
N2 C7 C8 C11 -115.58(19) . . . . ?
N2 C24 C25 C26 170.76(16) . . . . ?
N2 C24 C25 C30 -10.3(3) . . . . ?
N2 C24 C29 C33 9.9(2) . . . . ?
N2 C24 C29 C28 -171.17(16) . . . . ?
C5 N1 C12 C13 -86.7(2) . . . . ?
C5 N1 C12 C17 101.0(2) . . . . ?
C7 N2 C24 C25 91.2(2) . . . . ?
C7 N2 C24 C29 -96.6(2) . . . . ?
C12 N1 C5 C6 176.54(17) . . . . ?
C12 N1 C5 C4 -6.3(3) . . . . ?
C12 C13 C18 C19 150.31(18) . . . . ?
C12 C13 C18 C20 -84.7(2) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C12 C17 C16 C15 -0.5(3) . . . . ?
C12 C17 C21 C22 -121.8(2) . . . . ?
C12 C17 C21 C23 117.1(2) . . . . ?
C6 C5 C4 C1 -55.5(2) . . . . ?
C6 C5 C4 C3 -176.71(17) . . . . ?
C6 C5 C4 C2 63.7(2) . . . . ?
C6 C7 C8 C10 -173.69(16) . . . . ?
C6 C7 C8 C9 -54.5(2) . . . . ?
C6 C7 C8 C11 64.6(2) . . . . ?
C49 C48 C47 F3 178.46(16) . . . . ?
C49 C48 C47 C46 -0.3(3) . . . . ?
C49 C44 C45 F1 -178.07(15) . . . . ?
C49 C44 C45 C46 1.8(3) . . . . ?
C49 C44 B1 C62 105.09(19) . . . . ?
C49 C44 B1 C56 -131.94(18) . . . . ?
C49 C44 B1 C50 -17.1(3) . . . . ?
C48 C49 C44 C45 -2.5(3) . . . . ?
C48 C49 C44 B1 -175.95(17) . . . . ?
C48 C47 C46 F2 178.83(16) . . . . ?
C48 C47 C46 C45 -0.4(3) . . . . ?
C13 C12 C17 C16 -1.9(3) . . . . ?
C13 C12 C17 C21 175.62(17) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C8 C7 C6 C5 176.91(19) . . . . ?
C24 N2 C7 C6 179.11(16) . . . . ?
C24 N2 C7 C8 -0.7(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C30 C31 -124.35(19) . . . . ?
C24 C25 C30 C32 112.8(2) . . . . ?
C24 C29 C33 C34 136.2(2) . . . . ?
C24 C29 C33 C35 -98.2(2) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C17 C12 C13 C18 -175.13(16) . . . . ?
C17 C12 C13 C14 2.8(3) . . . . ?
C17 C16 C15 C14 1.8(3) . . . . ?
C62 C63 C64 F17 -179.60(17) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C62 C67 C66 F19 179.8(2) . . . . ?
C62 C67 C66 C65 -0.1(4) . . . . ?
C63 C62 C67 F20 178.26(17) . . . . ?
C63 C62 C67 C66 -0.4(3) . . . . ?
C63 C62 B1 C56 170.16(16) . . . . ?
C63 C62 B1 C44 -66.56(19) . . . . ?
C63 C62 B1 C50 54.1(2) . . . . ?
C63 C64 C65 F18 -179.7(2) . . . . ?
C63 C64 C65 C66 -0.3(3) . . . . ?
C4 C5 C6 C7 -176.89(19) . . . . ?
C55 C50 C51 F6 178.47(15) . . . . ?
C55 C50 C51 C52 -1.9(3) . . . . ?
C55 C50 B1 C62 16.0(3) . . . . ?
C55 C50 B1 C56 -107.0(2) . . . . ?
C55 C50 B1 C44 130.70(18) . . . . ?
C55 C54 C53 F8 179.91(18) . . . . ?
C55 C54 C53 C52 -1.2(3) . . . . ?
C25 C24 C29 C33 -178.05(16) . . . . ?
C25 C24 C29 C28 0.9(3) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C61 C56 C57 F11 177.19(16) . . . . ?
C61 C56 C57 C58 -2.0(3) . . . . ?
C61 C56 B1 C62 133.81(18) . . . . ?
C61 C56 B1 C44 17.7(3) . . . . ?
C61 C56 B1 C50 -103.1(2) . . . . ?
C61 C60 C59 F13 179.85(18) . . . . ?
C61 C60 C59 C58 -1.9(3) . . . . ?
C18 C13 C14 C15 176.44(17) . . . . ?
C56 C61 C60 F14 -175.85(16) . . . . ?
C56 C61 C60 C59 1.9(3) . . . . ?
C29 C24 C25 C26 -1.1(3) . . . . ?
C29 C24 C25 C30 177.82(17) . . . . ?
C29 C28 C27 C26 -1.8(3) . . . . ?
C44 C49 C48 F4 -179.25(16) . . . . ?
C44 C49 C48 C47 1.9(3) . . . . ?
C44 C45 C46 F2 -179.64(17) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C50 C55 C54 F9 179.68(17) . . . . ?
C50 C55 C54 C53 -0.2(3) . . . . ?
C50 C51 C52 F7 -179.89(17) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C45 C44 B1 C62 -67.9(2) . . . . ?
C45 C44 B1 C56 55.0(2) . . . . ?
C45 C44 B1 C50 169.89(16) . . . . ?
C51 C50 B1 C62 -168.42(16) . . . . ?
C51 C50 B1 C56 68.66(19) . . . . ?
C51 C50 B1 C44 -53.7(2) . . . . ?
C51 C52 C53 F8 179.88(18) . . . . ?
C51 C52 C53 C54 1.0(3) . . . . ?
C60 C61 C56 C57 0.1(3) . . . . ?
C60 C61 C56 B1 171.83(17) . . . . ?
C54 C55 C50 C51 1.7(3) . . . . ?
C54 C55 C50 B1 177.49(17) . . . . ?
C33 C29 C28 C27 179.53(17) . . . . ?
C28 C29 C33 C34 -42.6(3) . . . . ?
C28 C29 C33 C35 82.9(3) . . . . ?
C26 C25 C30 C31 54.6(2) . . . . ?
C26 C25 C30 C32 -68.3(2) . . . . ?
C14 C13 C18 C19 -27.6(3) . . . . ?
C14 C13 C18 C20 97.4(2) . . . . ?
C16 C17 C21 C22 55.6(3) . . . . ?
C16 C17 C21 C23 -65.5(3) . . . . ?
C57 C56 B1 C62 -54.9(2) . . . . ?
C57 C56 B1 C44 -171.01(16) . . . . ?
C57 C56 B1 C50 68.2(2) . . . . ?
C57 C58 C59 F13 178.32(19) . . . . ?
C57 C58 C59 C60 0.0(3) . . . . ?
C21 C17 C16 C15 -178.02(18) . . . . ?
C38 C39 C40 C41 -1.3(3) . . . . ?
C38 C39 C40 C43 176.0(2) . . . . ?
C38 C37 C36 Mg1 103.12(18) . . . . ?
C38 C37 C36 C41 2.8(3) . . . . ?
C30 C25 C26 C27 -179.05(18) . . . . ?
C39 C38 C37 Mg1 65.5(2) . . . . ?
C39 C38 C37 C36 -2.4(3) . . . . ?
C39 C40 C41 C36 1.5(3) . . . . ?
C37 C38 C39 C40 1.7(3) . . . . ?
C37 C36 C41 C40 -2.3(3) . . . . ?
C59 C58 C57 F11 -177.20(18) . . . . ?
C59 C58 C57 C56 2.0(3) . . . . ?
C67 C62 C63 F16 -178.75(16) . . . . ?
C67 C62 C63 C64 0.5(3) . . . . ?
C67 C62 B1 C56 -18.1(3) . . . . ?
C67 C62 B1 C44 105.2(2) . . . . ?
C67 C62 B1 C50 -134.15(19) . . . . ?
C67 C66 C65 F18 179.8(2) . . . . ?
C67 C66 C65 C64 0.4(4) . . . . ?
C42 C38 C39 C40 -174.68(19) . . . . ?
C42 C38 C37 Mg1 -118.10(19) . . . . ?
C42 C38 C37 C36 173.97(19) . . . . ?
C43 C40 C41 C36 -175.75(19) . . . . ?
B1 C62 C63 F16 -5.9(2) . . . . ?
B1 C62 C63 C64 173.34(18) . . . . ?
B1 C62 C67 F20 6.1(3) . . . . ?
B1 C62 C67 C66 -172.5(2) . . . . ?
B1 C56 C57 F11 4.8(3) . . . . ?
B1 C56 C57 C58 -174.45(19) . . . . ?
B1 C44 C45 F1 -4.2(3) . . . . ?
B1 C44 C45 C46 175.66(17) . . . . ?
B1 C50 C51 F6 2.3(2) . . . . ?
B1 C50 C51 C52 -178.12(17) . . . . ?

_olex2_date_sample_data_collection 2018-03-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_hasj160701b
_database_code_depnum_ccdc_archive 'CCDC 1865123'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_audit_creation_date             2016-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H59 Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H59 B F20 Mg N2'
_chemical_formula_weight         1283.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C65 H59 N2 Mg1 F20 B1'
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                   17.6212(4)
_cell_length_b                   17.7017(5)
_cell_length_c                   19.0530(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.265(2)
_cell_angle_gamma                90
_cell_volume                     5943.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14271
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      3.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.1684
_exptl_crystal_size_mid          0.1292
_exptl_crystal_size_min          0.0797
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33902
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.165
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -38.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  125.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6909 -125.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  130.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -45.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  130.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955  -45.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega   75.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955   77.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955    0.0000  120.0000 159

#__ type_ start__ end____ width___ exp.time_
  8 omega -112.00  -15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega -116.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6909  -77.0000    0.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  101.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9955 -125.0000   30.0000 67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0762294000
_diffrn_orient_matrix_UB_12      0.0097114000
_diffrn_orient_matrix_UB_13      -0.0381587000
_diffrn_orient_matrix_UB_21      -0.0218964000
_diffrn_orient_matrix_UB_22      -0.0640899000
_diffrn_orient_matrix_UB_23      -0.0510164000
_diffrn_orient_matrix_UB_31      -0.0368292000
_diffrn_orient_matrix_UB_32      0.0579879000
_diffrn_orient_matrix_UB_33      -0.0498100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9191
_reflns_number_total             11638
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         11638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.030
_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)+(0.0740P)²+1.4740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1426
_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:
 C21(H21), C18(H18), C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C14(H14), C15(H15), C28(H28), C26(H26), C27(H27), C36(H36),
 C37(H37), C41(H41), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C),
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C),
  C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
;
_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 0.25500(3) 0.96822(4) 0.66726(3) 0.04155(16) Uani 1 1 d . . . . .
F6 F 0.82418(7) 0.65040(8) 0.23883(7) 0.0555(3) Uani 1 1 d . . . . .
F16 F 0.55070(7) 0.46910(7) 0.32283(7) 0.0577(3) Uani 1 1 d . . . . .
F20 F 0.80744(7) 0.48895(7) 0.25240(7) 0.0569(3) Uani 1 1 d . . . . .
F15 F 0.74996(7) 0.72313(7) 0.35247(7) 0.0568(3) Uani 1 1 d . . . . .
F11 F 0.78953(7) 0.46253(7) 0.39672(7) 0.0587(3) Uani 1 1 d . . . . .
F5 F 0.63696(7) 0.50463(8) 0.44237(7) 0.0588(3) Uani 1 1 d . . . . .
F10 F 0.56340(7) 0.58974(8) 0.21910(7) 0.0618(3) Uani 1 1 d . . . . .
F7 F 0.82204(8) 0.70081(8) 0.10902(7) 0.0657(4) Uani 1 1 d . . . . .
F1 F 0.59422(8) 0.72161(8) 0.30204(9) 0.0691(4) Uani 1 1 d . . . . .
F14 F 0.86202(9) 0.75581(9) 0.44158(7) 0.0726(4) Uani 1 1 d . . . . .
F13 F 0.94049(8) 0.64278(10) 0.50722(7) 0.0765(4) Uani 1 1 d . . . . .
F12 F 0.90157(8) 0.49679(9) 0.48195(8) 0.0735(4) Uani 1 1 d . . . . .
F17 F 0.54842(9) 0.32788(8) 0.27716(9) 0.0776(4) Uani 1 1 d . . . . .
N1 N 0.20723(8) 0.90081(8) 0.59589(7) 0.0357(3) Uani 1 1 d . . . . .
F19 F 0.80268(10) 0.34780(9) 0.20671(9) 0.0833(5) Uani 1 1 d . . . . .
F8 F 0.69155(11) 0.70339(10) 0.03262(8) 0.0817(5) Uani 1 1 d . . . . .
N2 N 0.18039(8) 0.95047(8) 0.74384(7) 0.0359(3) Uani 1 1 d . . . . .
F9 F 0.56265(10) 0.64485(11) 0.08939(9) 0.0860(5) Uani 1 1 d . . . . .
F4 F 0.54219(9) 0.55957(12) 0.53808(8) 0.0852(5) Uani 1 1 d . . . . .
F18 F 0.67297(12) 0.26457(8) 0.21809(10) 0.0933(6) Uani 1 1 d . . . . .
F2 F 0.49972(11) 0.77374(10) 0.39711(12) 0.1029(6) Uani 1 1 d . . . . .
F3 F 0.47353(11) 0.69546(13) 0.51725(11) 0.1108(7) Uani 1 1 d . . . . .
C7 C 0.12654(10) 0.89799(10) 0.73910(9) 0.0371(4) Uani 1 1 d . . . . .
C5 C 0.15094(10) 0.85352(10) 0.61106(9) 0.0363(4) Uani 1 1 d . . . . .
C12 C 0.24660(10) 0.91079(11) 0.53107(9) 0.0376(4) Uani 1 1 d . . . . .
C24 C 0.19412(10) 1.00182(10) 0.80142(9) 0.0389(4) Uani 1 1 d . . . . .
C54 C 0.76455(11) 0.59087(12) 0.36680(10) 0.0430(4) Uani 1 1 d . . . . .
C60 C 0.68051(11) 0.48659(11) 0.29235(10) 0.0434(4) Uani 1 1 d . . . . .
C6 C 0.11666(10) 0.85445(11) 0.67747(10) 0.0401(4) Uani 1 1 d . . . . .
H6 H 0.0788 0.8182 0.6819 0.048 Uiso 1 1 calc R . . . .
C13 C 0.21481(11) 0.95635(11) 0.47751(10) 0.0410(4) Uani 1 1 d . . . . .
C17 C 0.32218(11) 0.88534(11) 0.52658(10) 0.0414(4) Uani 1 1 d . . . . .
C25 C 0.25432(12) 0.98699(11) 0.84772(10) 0.0439(4) Uani 1 1 d . . . . .
C55 C 0.80544(11) 0.53685(12) 0.40340(11) 0.0464(4) Uani 1 1 d . . . . .
C48 C 0.69300(11) 0.61883(11) 0.23827(10) 0.0432(4) Uani 1 1 d . . . . .
C29 C 0.15406(12) 1.07095(12) 0.80389(11) 0.0473(5) Uani 1 1 d . . . . .
C59 C 0.78649(12) 0.66436(12) 0.38291(11) 0.0474(5) Uani 1 1 d . . . . .
C49 C 0.75665(11) 0.64827(11) 0.20563(11) 0.0452(4) Uani 1 1 d . . . . .
C65 C 0.74123(13) 0.45095(12) 0.26077(11) 0.0490(5) Uani 1 1 d . . . . .
C61 C 0.61561(12) 0.44205(12) 0.29554(11) 0.0485(5) Uani 1 1 d . . . . .
C4 C 0.11660(11) 0.79239(11) 0.56083(10) 0.0434(4) Uani 1 1 d . . . . .
C21 C 0.36188(11) 0.83677(13) 0.58200(11) 0.0482(5) Uani 1 1 d . . . . .
H21 H 0.4148 0.8327 0.5668 0.058 Uiso 1 1 calc R . . . .
C8 C 0.07026(11) 0.87571(12) 0.79825(10) 0.0450(4) Uani 1 1 d . . . . .
C58 C 0.84442(13) 0.68290(14) 0.42902(11) 0.0540(5) Uani 1 1 d . . . . .
C18 C 0.13380(11) 0.98546(12) 0.48265(11) 0.0477(5) Uani 1 1 d . . . . .
H18 H 0.1048 0.9480 0.5092 0.057 Uiso 1 1 calc R . . . .
C42 C 0.62025(11) 0.60868(12) 0.36625(11) 0.0468(4) Uani 1 1 d . . . . .
C53 C 0.62904(12) 0.61910(12) 0.19504(12) 0.0504(5) Uani 1 1 d . . . . .
C16 C 0.36398(12) 0.90383(13) 0.46693(11) 0.0496(5) Uani 1 1 d . . . . .
H16 H 0.4133 0.8857 0.4625 0.060 Uiso 1 1 calc R . . . .
C50 C 0.75709(13) 0.67599(12) 0.13777(12) 0.0525(5) Uani 1 1 d . . . . .
C30 C 0.29670(12) 0.91181(12) 0.84883(11) 0.0505(5) Uani 1 1 d . . . . .
H30 H 0.2740 0.8789 0.8131 0.061 Uiso 1 1 calc R . . . .
C14 C 0.25965(12) 0.97442(12) 0.42010(10) 0.0485(5) Uani 1 1 d . . . . .
H14 H 0.2396 1.0046 0.3846 0.058 Uiso 1 1 calc R . . . .
C47 C 0.60347(11) 0.57172(13) 0.42830(11) 0.0503(5) Uani 1 1 d . . . . .
C56 C 0.86454(12) 0.55299(14) 0.44956(11) 0.0531(5) Uani 1 1 d . . . . .
C57 C 0.88377(12) 0.62644(15) 0.46195(11) 0.0556(6) Uani 1 1 d . . . . .
C11 C 0.07850(12) 0.91698(13) 0.86885(10) 0.0522(5) Uani 1 1 d . . . . .
H11A H 0.1294 0.9109 0.8862 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.0434 0.8961 0.9020 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.0679 0.9697 0.8624 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.33370(13) 0.94848(13) 0.41442(11) 0.0526(5) Uani 1 1 d . . . . .
H15 H 0.3627 0.9611 0.3755 0.063 Uiso 1 1 calc R . . . .
C62 C 0.61250(15) 0.36852(13) 0.27163(13) 0.0582(6) Uani 1 1 d . . . . .
C64 C 0.74088(15) 0.37796(13) 0.23669(12) 0.0596(6) Uani 1 1 d . . . . .
C3 C 0.15229(13) 0.78650(13) 0.48778(11) 0.0529(5) Uani 1 1 d . . . . .
H3A H 0.1425 0.8321 0.4620 0.079 Uiso 1 1 calc GR . . . .
H3B H 0.1306 0.7444 0.4631 0.079 Uiso 1 1 calc GR . . . .
H3C H 0.2061 0.7794 0.4925 0.079 Uiso 1 1 calc GR . . . .
C1 C 0.12461(14) 0.71361(12) 0.59465(13) 0.0556(5) Uani 1 1 d . . . . .
H1A H 0.1774 0.7006 0.5983 0.083 Uiso 1 1 calc GR . . . .
H1B H 0.0989 0.6769 0.5661 0.083 Uiso 1 1 calc GR . . . .
H1C H 0.1026 0.7143 0.6406 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.17700(14) 1.12413(13) 0.85309(13) 0.0588(6) Uani 1 1 d . . . . .
H28 H 0.1512 1.1699 0.8557 0.071 Uiso 1 1 calc R . . . .
C26 C 0.27472(14) 1.04289(13) 0.89576(11) 0.0557(5) Uani 1 1 d . . . . .
H26 H 0.3146 1.0341 0.9269 0.067 Uiso 1 1 calc R . . . .
C51 C 0.69182(15) 0.67610(13) 0.09867(12) 0.0589(6) Uani 1 1 d . . . . .
C43 C 0.58325(13) 0.67739(13) 0.35884(13) 0.0563(5) Uani 1 1 d . . . . .
C22 C 0.36496(13) 0.87013(14) 0.65630(12) 0.0555(5) Uani 1 1 d . . . . .
H22A H 0.3720 0.9238 0.6535 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.4065 0.8481 0.6818 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.3183 0.8594 0.6801 0.083 Uiso 1 1 calc GR . . . .
C52 C 0.62711(14) 0.64713(14) 0.12771(13) 0.0592(6) Uani 1 1 d . . . . .
C2 C 0.03132(12) 0.80872(14) 0.55046(13) 0.0579(6) Uani 1 1 d . . . . .
H2A H 0.0054 0.8024 0.5943 0.087 Uiso 1 1 calc GR . . . .
H2B H 0.0107 0.7743 0.5164 0.087 Uiso 1 1 calc GR . . . .
H2C H 0.0248 0.8596 0.5342 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.23670(15) 1.11109(14) 0.89793(13) 0.0633(6) Uani 1 1 d . . . . .
H27 H 0.2516 1.1481 0.9298 0.076 Uiso 1 1 calc R . . . .
C63 C 0.67509(17) 0.33621(13) 0.24180(13) 0.0635(6) Uani 1 1 d . . . . .
C10 C 0.08175(16) 0.79140(13) 0.81473(12) 0.0611(6) Uani 1 1 d . . . . .
H10A H 0.0701 0.7620 0.7738 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.0488 0.7768 0.8524 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.1336 0.7828 0.8283 0.092 Uiso 1 1 calc GR . . . .
C23 C 0.33246(14) 0.75648(13) 0.58551(12) 0.0575(5) Uani 1 1 d . . . . .
H23A H 0.2829 0.7563 0.6063 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.3663 0.7264 0.6135 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.3295 0.7359 0.5390 0.086 Uiso 1 1 calc GR . . . .
C33 C 0.08678(13) 1.08828(13) 0.75630(13) 0.0578(5) Uani 1 1 d . . . . .
H33 H 0.0749 1.0427 0.7292 0.069 Uiso 1 1 calc R . . . .
C36 C 0.30148(14) 1.09276(14) 0.63131(16) 0.0656(7) Uani 1 1 d . . . . .
H36 H 0.2516 1.1043 0.6192 0.079 Uiso 1 1 calc R . . . .
C46 C 0.55486(13) 0.59890(17) 0.47892(13) 0.0643(6) Uani 1 1 d . . . . .
C31 C 0.38062(14) 0.92035(15) 0.83239(14) 0.0621(6) Uani 1 1 d . . . . .
H31A H 0.3863 0.9450 0.7878 0.093 Uiso 1 1 calc GR . . . .
H31B H 0.4039 0.8714 0.8307 0.093 Uiso 1 1 calc GR . . . .
H31C H 0.4046 0.9501 0.8683 0.093 Uiso 1 1 calc GR . . . .
C9 C -0.01132(12) 0.88861(18) 0.77185(13) 0.0667(7) Uani 1 1 d . . . . .
H9A H -0.0185 0.9412 0.7615 0.100 Uiso 1 1 calc GR . . . .
H9B H -0.0465 0.8734 0.8074 0.100 Uiso 1 1 calc GR . . . .
H9C H -0.0199 0.8593 0.7302 0.100 Uiso 1 1 calc GR . . . .
C37 C 0.32561(14) 1.10014(14) 0.70055(15) 0.0643(6) Uani 1 1 d . . . . .
H37 H 0.2921 1.1165 0.7349 0.077 Uiso 1 1 calc R . . . .
C19 C 0.13030(14) 1.05940(15) 0.52332(15) 0.0670(7) Uani 1 1 d . . . . .
H19A H 0.1462 1.0509 0.5709 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.0792 1.0782 0.5229 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.1633 1.0958 0.5018 0.101 Uiso 1 1 calc GR . . . .
C44 C 0.53400(15) 0.70666(16) 0.40801(17) 0.0707(7) Uani 1 1 d . . . . .
C45 C 0.52034(14) 0.66767(18) 0.46825(16) 0.0741(8) Uani 1 1 d . . . . .
C41 C 0.35139(17) 1.06826(15) 0.58033(14) 0.0694(7) Uani 1 1 d . . . . .
H41 H 0.3351 1.0626 0.5341 0.083 Uiso 1 1 calc R . . . .
B1 B 0.68926(12) 0.57638(13) 0.31569(12) 0.0421(5) Uani 1 1 d . . . . .
C20 C 0.09474(14) 0.99441(17) 0.41110(13) 0.0678(7) Uani 1 1 d . . . . .
H20A H 0.1180 1.0351 0.3858 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.0419 1.0053 0.4179 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.0998 0.9484 0.3848 0.102 Uiso 1 1 calc GR . . . .
C38 C 0.39946(15) 1.08296(15) 0.71765(14) 0.0667(6) Uani 1 1 d . . . . .
H38 H 0.4158 1.0868 0.7640 0.080 Uiso 1 1 calc R . . . .
C39 C 0.44869(15) 1.06047(17) 0.66728(17) 0.0749(7) Uani 1 1 d . . . . .
H39 H 0.4989 1.0504 0.6793 0.090 Uiso 1 1 calc R . . . .
C40 C 0.42545(16) 1.05226(17) 0.59858(16) 0.0750(8) Uani 1 1 d . . . . .
H40 H 0.4596 1.0360 0.5647 0.090 Uiso 1 1 calc R . . . .
C32 C 0.28935(18) 0.87233(17) 0.92045(15) 0.0755(7) Uani 1 1 d . . . . .
H32A H 0.3149 0.9017 0.9557 0.113 Uiso 1 1 calc GR . . . .
H32B H 0.3119 0.8230 0.9180 0.113 Uiso 1 1 calc GR . . . .
H32C H 0.2367 0.8676 0.9323 0.113 Uiso 1 1 calc GR . . . .
C35 C 0.01621(16) 1.11045(19) 0.79810(18) 0.0846(9) Uani 1 1 d . . . . .
H35A H 0.0043 1.0711 0.8310 0.127 Uiso 1 1 calc GR . . . .
H35B H -0.0258 1.1175 0.7665 0.127 Uiso 1 1 calc GR . . . .
H35C H 0.0259 1.1566 0.8230 0.127 Uiso 1 1 calc GR . . . .
C34 C 0.10432(18) 1.15215(18) 0.70466(16) 0.0790(8) Uani 1 1 d . . . . .
H34A H 0.1170 1.1972 0.7303 0.118 Uiso 1 1 calc GR . . . .
H34B H 0.0606 1.1615 0.6757 0.118 Uiso 1 1 calc GR . . . .
H34C H 0.1464 1.1378 0.6757 0.118 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.9927(16) . ?
Mg1 N2 1.9934(15) . ?
Mg1 C36 2.450(2) . ?
Mg1 C37 2.720(3) . ?
F6 C49 1.345(2) . ?
F16 C61 1.347(3) . ?
F20 C65 1.357(3) . ?
F15 C59 1.353(3) . ?
F11 C55 1.351(2) . ?
F5 C47 1.353(3) . ?
F10 C53 1.350(3) . ?
F7 C50 1.345(3) . ?
F1 C43 1.350(3) . ?
F14 C58 1.349(3) . ?
F13 C57 1.349(2) . ?
F12 C56 1.339(3) . ?
F17 C62 1.343(3) . ?
N1 C5 1.331(2) . ?
N1 C12 1.430(2) . ?
F19 C64 1.343(3) . ?
F8 C51 1.348(3) . ?
N2 C7 1.331(2) . ?
N2 C24 1.444(2) . ?
F9 C52 1.348(3) . ?
F4 C46 1.344(3) . ?
F18 C63 1.347(3) . ?
F2 C44 1.348(3) . ?
F3 C45 1.342(3) . ?
C7 C6 1.415(3) . ?
C7 C8 1.555(2) . ?
C5 C6 1.405(2) . ?
C5 C4 1.564(3) . ?
C12 C13 1.414(3) . ?
C12 C17 1.409(3) . ?
C24 C25 1.401(3) . ?
C24 C29 1.414(3) . ?
C54 C55 1.384(3) . ?
C54 C59 1.391(3) . ?
C54 B1 1.662(3) . ?
C60 C65 1.382(3) . ?
C60 C61 1.391(3) . ?
C60 B1 1.657(3) . ?
C6 H6 0.9300 . ?
C13 C18 1.521(3) . ?
C13 C14 1.390(3) . ?
C17 C21 1.529(3) . ?
C17 C16 1.396(3) . ?
C25 C30 1.526(3) . ?
C25 C26 1.394(3) . ?
C55 C56 1.390(3) . ?
C48 C49 1.387(3) . ?
C48 C53 1.393(3) . ?
C48 B1 1.657(3) . ?
C29 C28 1.387(3) . ?
C29 C33 1.520(3) . ?
C59 C58 1.383(3) . ?
C49 C50 1.383(3) . ?
C65 C64 1.371(3) . ?
C61 C62 1.380(3) . ?
C4 C3 1.533(3) . ?
C4 C1 1.542(3) . ?
C4 C2 1.542(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.535(3) . ?
C21 C23 1.514(3) . ?
C8 C11 1.537(3) . ?
C8 C10 1.538(3) . ?
C8 C9 1.538(3) . ?
C58 C57 1.367(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.522(3) . ?
C18 C20 1.533(3) . ?
C42 C47 1.384(3) . ?
C42 C43 1.387(3) . ?
C42 B1 1.657(3) . ?
C53 C52 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(3) . ?
C50 C51 1.367(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.521(3) . ?
C30 C32 1.539(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C47 C46 1.379(3) . ?
C56 C57 1.364(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15 0.9300 . ?
C62 C63 1.368(4) . ?
C64 C63 1.379(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.372(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C51 C52 1.369(4) . ?
C43 C44 1.381(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C27 H27 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C35 1.531(3) . ?
C33 C34 1.531(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(4) . ?
C36 C41 1.383(4) . ?
C46 C45 1.376(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C44 C45 1.362(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.356(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(4) . ?
C40 H40 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
N1 Mg1 N2 97.30(6) . . ?
N1 Mg1 C36 119.25(8) . . ?
N1 Mg1 C37 149.84(8) . . ?
N2 Mg1 C36 124.66(9) . . ?
N2 Mg1 C37 105.50(7) . . ?
C36 Mg1 C37 30.64(9) . . ?
C5 N1 Mg1 122.79(12) . . ?
C5 N1 C12 129.06(15) . . ?
C12 N1 Mg1 108.08(11) . . ?
C7 N2 Mg1 122.20(12) . . ?
C7 N2 C24 127.43(15) . . ?
C24 N2 Mg1 110.37(11) . . ?
N2 C7 C6 121.44(16) . . ?
N2 C7 C8 125.78(16) . . ?
C6 C7 C8 112.76(16) . . ?
N1 C5 C6 120.81(16) . . ?
N1 C5 C4 126.08(16) . . ?
C6 C5 C4 113.10(16) . . ?
C13 C12 N1 120.09(16) . . ?
C17 C12 N1 118.38(16) . . ?
C17 C12 C13 120.66(16) . . ?
C25 C24 N2 118.94(16) . . ?
C25 C24 C29 121.19(18) . . ?
C29 C24 N2 119.23(17) . . ?
C55 C54 C59 113.04(18) . . ?
C55 C54 B1 126.95(18) . . ?
C59 C54 B1 119.60(18) . . ?
C65 C60 C61 113.49(19) . . ?
C65 C60 B1 118.90(18) . . ?
C61 C60 B1 127.40(18) . . ?
C7 C6 H6 112.7 . . ?
C5 C6 C7 134.61(17) . . ?
C5 C6 H6 112.7 . . ?
C12 C13 C18 121.02(16) . . ?
C14 C13 C12 118.32(18) . . ?
C14 C13 C18 120.66(18) . . ?
C12 C17 C21 124.58(17) . . ?
C16 C17 C12 118.48(18) . . ?
C16 C17 C21 116.92(17) . . ?
C24 C25 C30 122.76(17) . . ?
C26 C25 C24 118.20(19) . . ?
C26 C25 C30 119.03(19) . . ?
F11 C55 C54 121.20(18) . . ?
F11 C55 C56 114.48(19) . . ?
C54 C55 C56 124.3(2) . . ?
C49 C48 C53 112.80(19) . . ?
C49 C48 B1 127.25(17) . . ?
C53 C48 B1 119.51(18) . . ?
C24 C29 C33 122.88(19) . . ?
C28 C29 C24 117.8(2) . . ?
C28 C29 C33 119.3(2) . . ?
F15 C59 C54 119.57(18) . . ?
F15 C59 C58 115.99(19) . . ?
C58 C59 C54 124.4(2) . . ?
F6 C49 C48 121.00(18) . . ?
F6 C49 C50 114.89(18) . . ?
C50 C49 C48 124.10(19) . . ?
F20 C65 C60 119.51(18) . . ?
F20 C65 C64 115.5(2) . . ?
C64 C65 C60 125.0(2) . . ?
F16 C61 C60 121.03(19) . . ?
F16 C61 C62 115.5(2) . . ?
C62 C61 C60 123.5(2) . . ?
C3 C4 C5 116.30(16) . . ?
C3 C4 C1 106.31(17) . . ?
C3 C4 C2 107.45(18) . . ?
C1 C4 C5 109.59(16) . . ?
C2 C4 C5 108.82(16) . . ?
C2 C4 C1 108.07(18) . . ?
C17 C21 H21 105.7 . . ?
C17 C21 C22 115.79(17) . . ?
C22 C21 H21 105.7 . . ?
C23 C21 C17 113.75(18) . . ?
C23 C21 H21 105.7 . . ?
C23 C21 C22 109.33(18) . . ?
C11 C8 C7 117.11(16) . . ?
C11 C8 C10 105.70(17) . . ?
C11 C8 C9 107.46(18) . . ?
C10 C8 C7 108.06(17) . . ?
C9 C8 C7 108.87(16) . . ?
C9 C8 C10 109.4(2) . . ?
F14 C58 C59 120.5(2) . . ?
F14 C58 C57 120.2(2) . . ?
C57 C58 C59 119.3(2) . . ?
C13 C18 H18 107.2 . . ?
C13 C18 C19 111.37(18) . . ?
C13 C18 C20 113.29(18) . . ?
C19 C18 H18 107.2 . . ?
C19 C18 C20 110.2(2) . . ?
C20 C18 H18 107.2 . . ?
C47 C42 C43 113.53(19) . . ?
C47 C42 B1 119.59(19) . . ?
C43 C42 B1 126.1(2) . . ?
F10 C53 C48 119.34(19) . . ?
F10 C53 C52 115.97(19) . . ?
C52 C53 C48 124.7(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.38(19) . . ?
C15 C16 H16 119.3 . . ?
F7 C50 C49 120.3(2) . . ?
F7 C50 C51 119.5(2) . . ?
C51 C50 C49 120.1(2) . . ?
C25 C30 H30 108.1 . . ?
C25 C30 C32 111.4(2) . . ?
C31 C30 C25 112.75(18) . . ?
C31 C30 H30 108.1 . . ?
C31 C30 C32 108.3(2) . . ?
C32 C30 H30 108.1 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.57(19) . . ?
C15 C14 H14 119.2 . . ?
F5 C47 C42 119.30(18) . . ?
F5 C47 C46 116.1(2) . . ?
C46 C47 C42 124.6(2) . . ?
F12 C56 C55 120.1(2) . . ?
F12 C56 C57 120.6(2) . . ?
C57 C56 C55 119.4(2) . . ?
F13 C57 C58 120.6(2) . . ?
F13 C57 C56 119.9(2) . . ?
C56 C57 C58 119.5(2) . . ?
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 . . ?
C16 C15 C14 119.55(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
F17 C62 C61 120.7(2) . . ?
F17 C62 C63 119.2(2) . . ?
C63 C62 C61 120.0(2) . . ?
F19 C64 C65 121.0(2) . . ?
F19 C64 C63 120.1(2) . . ?
C65 C64 C63 118.9(2) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
F8 C51 C50 120.6(2) . . ?
F8 C51 C52 120.8(2) . . ?
C50 C51 C52 118.6(2) . . ?
F1 C43 C42 121.4(2) . . ?
F1 C43 C44 114.8(2) . . ?
C44 C43 C42 123.8(2) . . ?
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 . . ?
F9 C52 C53 120.8(2) . . ?
F9 C52 C51 119.6(2) . . ?
C51 C52 C53 119.7(2) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
F18 C63 C62 120.8(3) . . ?
F18 C63 C64 120.2(2) . . ?
C62 C63 C64 119.0(2) . . ?
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 . . ?
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 . . ?
C29 C33 H33 108.2 . . ?
C29 C33 C35 112.0(2) . . ?
C29 C33 C34 111.9(2) . . ?
C35 C33 H33 108.2 . . ?
C35 C33 C34 108.2(2) . . ?
C34 C33 H33 108.2 . . ?
Mg1 C36 H36 87.2 . . ?
C37 C36 Mg1 85.44(16) . . ?
C37 C36 H36 119.9 . . ?
C41 C36 Mg1 97.39(17) . . ?
C41 C36 H36 119.9 . . ?
C41 C36 C37 120.2(2) . . ?
F4 C46 C47 120.8(3) . . ?
F4 C46 C45 120.5(2) . . ?
C45 C46 C47 118.7(2) . . ?
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 . . ?
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 . . ?
Mg1 C37 H37 98.1 . . ?
C36 C37 Mg1 63.92(14) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 Mg1 107.28(18) . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.4 . . ?
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 . . ?
F2 C44 C43 120.6(3) . . ?
F2 C44 C45 119.7(2) . . ?
C45 C44 C43 119.7(3) . . ?
F3 C45 C46 119.6(3) . . ?
F3 C45 C44 120.8(3) . . ?
C44 C45 C46 119.6(2) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 C36 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C60 B1 C54 112.22(16) . . ?
C48 B1 C54 114.63(16) . . ?
C48 B1 C60 101.54(15) . . ?
C42 B1 C54 101.08(15) . . ?
C42 B1 C60 114.79(16) . . ?
C42 B1 C48 113.17(16) . . ?
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 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
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 . . ?
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 . . ?
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 . . ?

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 N1 C5 C6 6.8(2) . . . . ?
Mg1 N1 C5 C4 -172.52(14) . . . . ?
Mg1 N1 C12 C13 -101.22(17) . . . . ?
Mg1 N1 C12 C17 68.17(18) . . . . ?
Mg1 N2 C7 C6 -3.5(2) . . . . ?
Mg1 N2 C7 C8 174.72(14) . . . . ?
Mg1 N2 C24 C25 -77.47(18) . . . . ?
Mg1 N2 C24 C29 93.44(17) . . . . ?
Mg1 C36 C37 C38 96.0(2) . . . . ?
Mg1 C36 C41 C40 -89.9(2) . . . . ?
Mg1 C37 C38 C39 70.6(3) . . . . ?
F6 C49 C50 F7 1.5(3) . . . . ?
F6 C49 C50 C51 179.46(19) . . . . ?
F16 C61 C62 F17 -1.1(3) . . . . ?
F16 C61 C62 C63 178.8(2) . . . . ?
F20 C65 C64 F19 -0.4(3) . . . . ?
F20 C65 C64 C63 -178.5(2) . . . . ?
F15 C59 C58 F14 -0.1(3) . . . . ?
F15 C59 C58 C57 179.81(18) . . . . ?
F11 C55 C56 F12 1.4(3) . . . . ?
F11 C55 C56 C57 -177.94(19) . . . . ?
F5 C47 C46 F4 -0.4(3) . . . . ?
F5 C47 C46 C45 178.6(2) . . . . ?
F10 C53 C52 F9 0.2(3) . . . . ?
F10 C53 C52 C51 -178.3(2) . . . . ?
F7 C50 C51 F8 -2.4(3) . . . . ?
F7 C50 C51 C52 176.8(2) . . . . ?
F1 C43 C44 F2 1.3(4) . . . . ?
F1 C43 C44 C45 -178.3(2) . . . . ?
F14 C58 C57 F13 0.0(3) . . . . ?
F14 C58 C57 C56 179.0(2) . . . . ?
F12 C56 C57 F13 -0.1(3) . . . . ?
F12 C56 C57 C58 -179.1(2) . . . . ?
F17 C62 C63 F18 0.0(3) . . . . ?
F17 C62 C63 C64 -179.5(2) . . . . ?
N1 C5 C6 C7 1.2(3) . . . . ?
N1 C5 C4 C3 0.7(3) . . . . ?
N1 C5 C4 C1 121.3(2) . . . . ?
N1 C5 C4 C2 -120.7(2) . . . . ?
N1 C12 C13 C18 -9.6(3) . . . . ?
N1 C12 C13 C14 169.99(17) . . . . ?
N1 C12 C17 C21 9.9(3) . . . . ?
N1 C12 C17 C16 -171.60(18) . . . . ?
F19 C64 C63 F18 1.4(4) . . . . ?
F19 C64 C63 C62 -179.1(2) . . . . ?
F8 C51 C52 F9 1.0(4) . . . . ?
F8 C51 C52 C53 179.5(2) . . . . ?
N2 C7 C6 C5 -3.1(3) . . . . ?
N2 C7 C8 C11 -1.2(3) . . . . ?
N2 C7 C8 C10 -120.3(2) . . . . ?
N2 C7 C8 C9 120.9(2) . . . . ?
N2 C24 C25 C30 -12.0(3) . . . . ?
N2 C24 C25 C26 169.64(18) . . . . ?
N2 C24 C29 C28 -169.84(18) . . . . ?
N2 C24 C29 C33 11.4(3) . . . . ?
F4 C46 C45 F3 -0.2(4) . . . . ?
F4 C46 C45 C44 179.9(3) . . . . ?
F2 C44 C45 F3 -0.5(4) . . . . ?
F2 C44 C45 C46 179.4(3) . . . . ?
C7 N2 C24 C25 102.9(2) . . . . ?
C7 N2 C24 C29 -86.2(2) . . . . ?
C5 N1 C12 C13 82.0(2) . . . . ?
C5 N1 C12 C17 -108.6(2) . . . . ?
C12 N1 C5 C6 -176.87(18) . . . . ?
C12 N1 C5 C4 3.9(3) . . . . ?
C12 C13 C18 C19 86.6(2) . . . . ?
C12 C13 C18 C20 -148.6(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C17 C21 C22 -57.7(3) . . . . ?
C12 C17 C21 C23 70.2(3) . . . . ?
C12 C17 C16 C15 2.5(3) . . . . ?
C24 N2 C7 C6 176.05(17) . . . . ?
C24 N2 C7 C8 -5.7(3) . . . . ?
C24 C25 C30 C31 119.0(2) . . . . ?
C24 C25 C30 C32 -119.0(2) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C24 C29 C28 C27 0.4(3) . . . . ?
C24 C29 C33 C35 124.7(2) . . . . ?
C24 C29 C33 C34 -113.7(2) . . . . ?
C54 C55 C56 F12 -179.09(19) . . . . ?
C54 C55 C56 C57 1.6(3) . . . . ?
C54 C59 C58 F14 179.94(19) . . . . ?
C54 C59 C58 C57 -0.1(3) . . . . ?
C60 C65 C64 F19 -179.9(2) . . . . ?
C60 C65 C64 C63 2.0(4) . . . . ?
C60 C61 C62 F17 178.93(19) . . . . ?
C60 C61 C62 C63 -1.1(3) . . . . ?
C6 C7 C8 C11 177.21(18) . . . . ?
C6 C7 C8 C10 58.1(2) . . . . ?
C6 C7 C8 C9 -60.7(2) . . . . ?
C6 C5 C4 C3 -178.61(18) . . . . ?
C6 C5 C4 C1 -58.1(2) . . . . ?
C6 C5 C4 C2 59.9(2) . . . . ?
C13 C12 C17 C21 179.26(19) . . . . ?
C13 C12 C17 C16 -2.3(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C17 C12 C13 C18 -178.70(18) . . . . ?
C17 C12 C13 C14 0.8(3) . . . . ?
C17 C16 C15 C14 -1.3(3) . . . . ?
C25 C24 C29 C28 0.9(3) . . . . ?
C25 C24 C29 C33 -177.90(19) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C55 C54 C59 F15 -178.21(17) . . . . ?
C55 C54 C59 C58 1.7(3) . . . . ?
C55 C54 B1 C60 -17.1(3) . . . . ?
C55 C54 B1 C48 -132.3(2) . . . . ?
C55 C54 B1 C42 105.7(2) . . . . ?
C55 C56 C57 F13 179.28(19) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
C48 C49 C50 F7 -177.32(18) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C48 C53 C52 F9 179.7(2) . . . . ?
C48 C53 C52 C51 1.3(4) . . . . ?
C29 C24 C25 C30 177.27(18) . . . . ?
C29 C24 C25 C26 -1.1(3) . . . . ?
C29 C28 C27 C26 -1.3(4) . . . . ?
C59 C54 C55 F11 177.02(18) . . . . ?
C59 C54 C55 C56 -2.5(3) . . . . ?
C59 C54 B1 C60 170.83(17) . . . . ?
C59 C54 B1 C48 55.7(2) . . . . ?
C59 C54 B1 C42 -66.4(2) . . . . ?
C59 C58 C57 F13 -179.94(19) . . . . ?
C59 C58 C57 C56 -0.9(3) . . . . ?
C49 C48 C53 F10 177.82(18) . . . . ?
C49 C48 C53 C52 -1.7(3) . . . . ?
C49 C48 B1 C54 16.9(3) . . . . ?
C49 C48 B1 C60 -104.4(2) . . . . ?
C49 C48 B1 C42 132.1(2) . . . . ?
C49 C50 C51 F8 179.6(2) . . . . ?
C49 C50 C51 C52 -1.1(3) . . . . ?
C65 C60 C61 F16 -177.99(18) . . . . ?
C65 C60 C61 C62 2.0(3) . . . . ?
C65 C60 B1 C54 -54.2(2) . . . . ?
C65 C60 B1 C48 68.7(2) . . . . ?
C65 C60 B1 C42 -168.82(18) . . . . ?
C65 C64 C63 F18 179.5(2) . . . . ?
C65 C64 C63 C62 -0.9(4) . . . . ?
C61 C60 C65 F20 178.07(17) . . . . ?
C61 C60 C65 C64 -2.4(3) . . . . ?
C61 C60 B1 C54 131.4(2) . . . . ?
C61 C60 B1 C48 -105.7(2) . . . . ?
C61 C60 B1 C42 16.8(3) . . . . ?
C61 C62 C63 F18 -179.9(2) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C21 C17 C16 C15 -178.9(2) . . . . ?
C8 C7 C6 C5 178.5(2) . . . . ?
C18 C13 C14 C15 180.0(2) . . . . ?
C42 C47 C46 F4 -179.4(2) . . . . ?
C42 C47 C46 C45 -0.4(4) . . . . ?
C42 C43 C44 F2 -179.7(2) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C53 C48 C49 F6 -178.02(18) . . . . ?
C53 C48 C49 C50 0.8(3) . . . . ?
C53 C48 B1 C54 -171.41(18) . . . . ?
C53 C48 B1 C60 67.4(2) . . . . ?
C53 C48 B1 C42 -56.2(2) . . . . ?
C16 C17 C21 C22 123.8(2) . . . . ?
C16 C17 C21 C23 -108.3(2) . . . . ?
C50 C51 C52 F9 -178.2(2) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C30 C25 C26 C27 -178.3(2) . . . . ?
C14 C13 C18 C19 -93.0(2) . . . . ?
C14 C13 C18 C20 31.9(3) . . . . ?
C47 C42 C43 F1 178.7(2) . . . . ?
C47 C42 C43 C44 -0.3(3) . . . . ?
C47 C42 B1 C54 -65.8(2) . . . . ?
C47 C42 B1 C60 55.2(2) . . . . ?
C47 C42 B1 C48 171.10(18) . . . . ?
C47 C46 C45 F3 -179.3(2) . . . . ?
C47 C46 C45 C44 0.9(4) . . . . ?
C28 C29 C33 C35 -54.1(3) . . . . ?
C28 C29 C33 C34 67.6(3) . . . . ?
C26 C25 C30 C31 -62.6(3) . . . . ?
C26 C25 C30 C32 59.4(3) . . . . ?
C43 C42 C47 F5 -178.90(19) . . . . ?
C43 C42 C47 C46 0.1(3) . . . . ?
C43 C42 B1 C54 103.5(2) . . . . ?
C43 C42 B1 C60 -135.5(2) . . . . ?
C43 C42 B1 C48 -19.6(3) . . . . ?
C43 C44 C45 F3 179.1(2) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C33 C29 C28 C27 179.2(2) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C36 C41 C40 C39 0.3(4) . . . . ?
C37 C36 C41 C40 -0.9(4) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C41 C36 C37 Mg1 -95.9(2) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
B1 C54 C55 F11 4.5(3) . . . . ?
B1 C54 C55 C56 -174.94(19) . . . . ?
B1 C54 C59 F15 -5.1(3) . . . . ?
B1 C54 C59 C58 174.84(19) . . . . ?
B1 C60 C65 F20 2.9(3) . . . . ?
B1 C60 C65 C64 -177.6(2) . . . . ?
B1 C60 C61 F16 -3.3(3) . . . . ?
B1 C60 C61 C62 176.6(2) . . . . ?
B1 C48 C49 F6 -5.8(3) . . . . ?
B1 C48 C49 C50 172.98(19) . . . . ?
B1 C48 C53 F10 4.9(3) . . . . ?
B1 C48 C53 C52 -174.6(2) . . . . ?
B1 C42 C47 F5 -8.3(3) . . . . ?
B1 C42 C47 C46 170.7(2) . . . . ?
B1 C42 C43 F1 8.9(3) . . . . ?
B1 C42 C43 C44 -170.2(2) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -6 -11 0.0679 -2.0135 -6.0150 -10.9717 0.2068 0.9893 0.2719
-4 11 0 0.0379 -3.9876 11.0335 -0.0370 -0.1954 -0.6179 0.7885
5 -5 10 0.0550 5.0007 -5.0172 10.0090 -0.0495 -0.2986 -0.9737
7 -6 7 0.0505 6.9966 -6.0239 7.0165 0.2071 -0.1251 -0.9565
0 10 -7 0.0424 0.0043 10.0221 -7.0241 0.3657 -0.2841 0.9309
-11 -2 -3 0.1037 -10.9996 -1.9876 -2.9983 -0.7434 0.5212 0.4392
-9 -7 0 0.1096 -9.0030 -7.0022 0.0157 -0.7549 0.6451 -0.0752
9 7 -1 0.0567 9.0022 7.0018 -1.0147 0.7930 -0.5941 0.1250
-7 -2 9 0.0766 -6.9920 -1.9903 8.9924 -0.8955 -0.1781 -0.3058
8 -7 4 0.0461 7.9929 -7.0290 4.0233 0.3875 0.0702 -0.9024
4 5 -10 0.0339 3.9955 5.0022 -10.0028 0.7348 0.1022 0.6412
10 -4 -2 0.0409 9.9903 -4.0270 -1.9787 0.7980 0.1403 -0.5029
0 -2 12 0.0521 0.0073 -2.0009 11.9942 -0.4766 -0.4838 -0.7137
-4 3 11 0.0529 -3.9869 3.0176 10.9769 -0.6935 -0.6661 -0.2249
7 -9 0 0.0549 6.9883 -9.0336 0.0328 0.4437 0.4243 -0.7828
3 -2 -12 0.0383 2.9875 -2.0138 -11.9797 0.6653 0.6748 0.3699
4 10 5 0.0659 4.0119 10.0194 4.9666 0.2136 -0.9834 0.1859
-5 -8 -7 0.0848 -5.0111 -8.0136 -6.9715 -0.1938 0.9790 0.0671
-6 -4 -9 0.0844 -6.0083 -4.0028 -8.9826 -0.1541 0.8464 0.4366
1 -11 2 0.0934 0.9904 -11.0279 2.0329 -0.1092 0.5814 -0.7772
-11 -1 -3 0.0927 -10.9986 -0.9852 -3.0014 -0.7335 0.4571 0.4974
-11 -4 0 0.0929 -10.9992 -3.9915 0.0049 -0.8774 0.4964 0.1734
-8 -8 3 0.1033 -8.0021 -8.0053 3.0164 -0.8028 0.5344 -0.3197
-7 -1 10 0.0576 -6.9903 -0.9875 9.9883 -0.9236 -0.2932 -0.2973
-10 6 1 0.0796 -9.9892 6.0316 0.9735 -0.7400 -0.2175 0.6692
-4 4 11 0.0427 -3.9859 4.0201 10.9738 -0.6836 -0.7302 -0.1667
-1 0 12 0.0434 -0.9903 0.0056 11.9873 -0.5329 -0.5902 -0.5603
-2 0 12 0.0380 -1.9899 0.0073 11.9866 -0.6090 -0.5684 -0.5233

_olex2_date_sample_data_collection 2016-07-01
_olex2_submission_special_instructions 'No special instructions were received'
