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

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

data_hasj180903d
_database_code_depnum_ccdc_archive 'CCDC 2073987'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2018-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H49 B F20 Mg N2'
_chemical_formula_sum            'C60 H49 B F20 Mg N2'
_chemical_formula_weight         1213.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.5682(4)
_cell_length_b                   14.32480(10)
_cell_length_c                   21.1084(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9620(10)
_cell_angle_gamma                90
_cell_volume                     12117.00(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23790
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.4660
_cell_measurement_theta_min      3.9730
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-26 0 1 0.0490
1 -9 -5 0.0983
-24 0 -3 0.0445
-24 4 1 0.0745
23 1 -8 0.0638
11 1 -13 0.0640
-6 0 14 0.0550
22 -1 6 0.0593
-26 0 5 0.0534
1 -1 -14 0.0577
25 3 -3 0.0628
8 6 -10 0.0813
-14 0 -11 0.0529
-21 -6 0 0.0782
-6 -6 11 0.0773
14 0 10 0.0523
2 8 -8 0.0875
20 5 4 0.0694
-1 -7 8 0.0929
-17 0 -9 0.0506
-5 1 14 0.0556
-7 -5 -10 0.0674
26 -1 -2 0.0566
25 2 2 0.0574
-19 3 10 0.0665
16 4 7 0.0718
-16 5 10 0.0821
-15 7 4 0.0994

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.105
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
-25.9951 0.0066 0.9905 -0.1443 -0.5827 0.7878
0.9936 -8.9940 -4.9987 -0.3836 0.8089 0.5187
-23.9975 0.0064 -3.0063 0.0728 -0.4130 0.8879
-23.9938 4.0035 0.9922 0.1515 -0.8197 0.5704
22.9926 0.9942 -7.9867 0.5734 0.6722 -0.4438
10.9921 0.9977 -12.9876 0.7936 0.5770 0.1435
-5.9920 0.0002 13.9889 -0.7562 -0.5728 -0.3823
21.9989 -1.0055 6.0034 -0.3096 0.3450 -0.9086
-25.9932 0.0062 4.9879 -0.3543 -0.7101 0.6239
0.9924 -0.9983 -13.9909 0.6664 0.5367 0.5800
24.9956 2.9919 -2.9887 0.4623 0.4157 -0.7892
7.9962 5.9950 -9.9893 0.9864 0.0688 -0.0758
-14.0031 0.0046 -10.9977 0.5281 0.0535 0.8968
-20.9990 -5.9907 -0.0087 -0.5073 -0.0259 0.8998
-5.9960 -5.9956 10.9893 -1.0319 -0.0582 -0.0289
14.0026 -0.0045 9.9983 -0.4756 -0.0217 -0.8559
1.9990 7.9951 -7.9921 1.0046 -0.2617 -0.0433
20.0007 4.9913 4.0055 0.2215 -0.0528 -0.9934
-0.9988 -6.9960 7.9927 -0.9289 0.2131 -0.0269
-17.0016 0.0052 -9.0000 0.4125 -0.0737 0.9105
-4.9918 0.9993 13.9895 -0.6805 -0.6214 -0.4525
-7.0059 -4.9940 -9.9972 0.1394 0.5192 0.8248
25.9942 -1.0058 -1.9901 0.1246 0.6844 -0.7084
24.9976 1.9921 2.0078 0.1276 0.3264 -0.9556
-18.9906 3.0020 9.9878 -0.3756 -0.9304 0.0807
16.0025 3.9927 7.0020 -0.0223 -0.1632 -0.9504
-15.9902 4.9999 9.9894 -0.2206 -1.0066 -0.0917
-14.9926 6.9989 3.9941 0.2423 -0.9341 0.0454

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.750
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    5.50    --  -40.61  38.00  60.00   99
  2  ω   -113.00 -12.00   1.00    5.50    --  -40.61 -57.00 -90.00  101
  3  ω      1.00  82.00   1.00    5.50    --   40.61 -99.00 120.00   81
  4  ω     24.00 110.00   1.00   22.00    --  107.07 -94.00 -30.00   86
  5  ω     78.00 178.00   1.00   22.00    --  107.07  61.00  30.00  100
  6  ω     35.00 136.00   1.00   22.00    --  107.07 -61.00-120.00  101
  7  ω     19.00 178.00   1.00   22.00    --  107.07   0.00   0.00  159
  8  ω   -113.00 -12.00   1.00    5.50    --  -40.61 -57.00  90.00  101
  9  ω   -113.00 -12.00   1.00    5.50    --  -40.61 -57.00   0.00  101
 10  ω     54.00 178.00   1.00   22.00    --  107.07  15.00-180.00  124
 11  ω     74.00 178.00   1.00   22.00    --  107.07  77.00-150.00  104
 12  ω     74.00 178.00   1.00   22.00    --  107.07  77.00 -30.00  104
 13  ω     24.00 110.00   1.00   22.00    --  107.07 -94.00 150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035669000
_diffrn_orient_matrix_UB_12      0.0722466000
_diffrn_orient_matrix_UB_13      -0.0525338000
_diffrn_orient_matrix_UB_21      0.0211857000
_diffrn_orient_matrix_UB_22      -0.0698889000
_diffrn_orient_matrix_UB_23      -0.0318689000
_diffrn_orient_matrix_UB_31      -0.0318750000
_diffrn_orient_matrix_UB_32      -0.0384150000
_diffrn_orient_matrix_UB_33      -0.0409780000
_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                10887
_reflns_number_total             12062
_reflns_odcompleteness_completeness 99.88
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.332
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+15.1315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C19(H19), C22(H22), C31(H31), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C32(H32a,H32b,H32c), C33(H33a,
 H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c)
;
_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
Mg1 Mg 0.63180(2) 0.53469(3) 0.81114(2) 0.02075(10) Uani 1 1 d . . . . .
F1 F 0.64098(2) 0.77063(6) 0.70867(4) 0.02726(19) Uani 1 1 d . . . . .
F2 F 0.66794(2) 0.63411(6) 0.78743(4) 0.02832(19) Uani 1 1 d . . . . .
F3 F 0.73474(2) 0.61596(7) 0.81480(5) 0.0344(2) Uani 1 1 d . . . . .
F4 F 0.77528(2) 0.72759(7) 0.75406(5) 0.0363(2) Uani 1 1 d . . . . .
F5 F 0.74938(2) 0.85379(7) 0.67060(5) 0.0317(2) Uani 1 1 d . . . . .
F6 F 0.60614(2) 0.94703(7) 0.67806(5) 0.0377(2) Uani 1 1 d . . . . .
F7 F 0.59490(4) 1.03304(8) 0.78282(6) 0.0592(4) Uani 1 1 d . . . . .
F8 F 0.64598(5) 1.10630(8) 0.86688(6) 0.0735(5) Uani 1 1 d . . . . .
F9 F 0.70965(4) 1.09076(9) 0.84182(5) 0.0656(4) Uani 1 1 d . . . . .
F10 F 0.72187(3) 1.00209(7) 0.73690(5) 0.0385(2) Uani 1 1 d . . . . .
F11 F 0.64838(2) 0.71438(6) 0.58880(5) 0.0340(2) Uani 1 1 d . . . . .
F12 F 0.59849(3) 0.69064(8) 0.49363(5) 0.0457(3) Uani 1 1 d . . . . .
F13 F 0.56588(3) 0.83889(10) 0.43215(5) 0.0530(3) Uani 1 1 d . . . . .
F14 F 0.58291(3) 1.01551(9) 0.47458(5) 0.0477(3) Uani 1 1 d . . . . .
F15 F 0.63175(2) 1.04158(6) 0.57208(4) 0.0323(2) Uani 1 1 d . . . . .
F16 F 0.70819(3) 0.81049(7) 0.55008(5) 0.0368(2) Uani 1 1 d . . . . .
F17 F 0.74512(3) 0.88132(9) 0.46752(5) 0.0499(3) Uani 1 1 d . . . . .
F18 F 0.75649(3) 1.06920(10) 0.46421(6) 0.0557(3) Uani 1 1 d . . . . .
F19 F 0.73164(3) 1.18248(8) 0.54911(6) 0.0464(3) Uani 1 1 d . . . . .
F20 F 0.69513(2) 1.11429(6) 0.63116(5) 0.0306(2) Uani 1 1 d . . . . .
N1 N 0.59884(3) 0.63353(8) 0.82566(6) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.60984(3) 0.49793(8) 0.72338(5) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.64255(5) 0.47614(13) 0.92522(8) 0.0330(4) Uani 1 1 d . . . . .
H1 H 0.6334(6) 0.5330(17) 0.9430(12) 0.058(7) Uiso 1 1 d . . . . .
C2 C 0.62521(4) 0.40846(12) 0.89234(8) 0.0325(4) Uani 1 1 d . . . . .
H2 H 0.5999(6) 0.4031(15) 0.8789(10) 0.048(6) Uiso 1 1 d . . . . .
C3 C 0.65033(4) 0.33534(12) 0.87603(9) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.641398 0.271769 0.863580 0.041 Uiso 1 1 calc R . . . .
C4 C 0.67146(4) 0.38266(12) 0.83088(8) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.6717(5) 0.3615(15) 0.7891(11) 0.043(6) Uiso 1 1 d . . . . .
C5 C 0.68847(4) 0.45089(12) 0.86346(8) 0.0315(3) Uani 1 1 d . . . . .
H5 H 0.7059(6) 0.4930(15) 0.8503(10) 0.045(6) Uiso 1 1 d . . . . .
C6 C 0.67960(4) 0.44975(12) 0.93125(8) 0.0304(3) Uani 1 1 d . . . . .
H6 H 0.695297 0.482741 0.965185 0.037 Uiso 1 1 calc R . . . .
C7 C 0.67624(5) 0.34278(12) 0.93894(8) 0.0342(4) Uani 1 1 d . . . . .
H7A H 0.666946 0.324838 0.977879 0.041 Uiso 1 1 calc R . . . .
H7B H 0.697218 0.308520 0.936720 0.041 Uiso 1 1 calc R . . . .
C8 C 0.56571(4) 0.77042(11) 0.78261(8) 0.0311(3) Uani 1 1 d . . . . .
H8A H 0.554875 0.768230 0.820969 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.548941 0.782990 0.744891 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.582515 0.820114 0.787355 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.58237(4) 0.67766(10) 0.77432(7) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.58002(4) 0.64461(10) 0.71110(7) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.569479 0.686145 0.679124 0.027 Uiso 1 1 calc R . . . .
C11 C 0.59078(4) 0.55979(10) 0.68758(7) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.57989(4) 0.54222(11) 0.61685(7) 0.0288(3) Uani 1 1 d . . . . .
H12A H 0.593908 0.578635 0.592111 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.556529 0.560984 0.604771 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.582183 0.475644 0.607769 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.59374(4) 0.66166(10) 0.88910(7) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.61571(4) 0.72534(10) 0.92490(7) 0.0244(3) Uani 1 1 d . . . . .
C15 C 0.61150(4) 0.74398(11) 0.98806(7) 0.0299(3) Uani 1 1 d . . . . .
H15 H 0.626169 0.786524 1.012867 0.036 Uiso 1 1 calc R . . . .
C16 C 0.58645(4) 0.70182(12) 1.01521(7) 0.0322(4) Uani 1 1 d . . . . .
H16 H 0.583899 0.715676 1.058192 0.039 Uiso 1 1 calc R . . . .
C17 C 0.56509(4) 0.63933(12) 0.97961(7) 0.0289(3) Uani 1 1 d . . . . .
H17 H 0.547814 0.610968 0.998510 0.035 Uiso 1 1 calc R . . . .
C18 C 0.56837(4) 0.61709(11) 0.91656(7) 0.0238(3) Uani 1 1 d . . . . .
C19 C 0.54501(4) 0.54656(12) 0.87925(7) 0.0290(3) Uani 1 1 d . . . . .
H19 H 0.557093 0.518278 0.846129 0.035 Uiso 1 1 calc R . . . .
C20 C 0.51351(5) 0.59289(15) 0.84385(10) 0.0449(5) Uani 1 1 d . . . . .
H20A H 0.501710 0.624590 0.874821 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.498956 0.545265 0.820867 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.519673 0.638546 0.813152 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.53567(5) 0.46683(12) 0.92155(8) 0.0354(4) Uani 1 1 d . . . . .
H21A H 0.555860 0.443140 0.948297 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.525080 0.416376 0.894320 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.520114 0.489993 0.949075 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.64445(4) 0.77077(11) 0.89780(7) 0.0283(3) Uani 1 1 d . . . . .
H22 H 0.640646 0.760912 0.850319 0.034 Uiso 1 1 calc R . . . .
C23 C 0.64677(6) 0.87622(12) 0.91040(9) 0.0412(4) Uani 1 1 d . . . . .
H23A H 0.625404 0.905638 0.893455 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.664426 0.902851 0.889124 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.651967 0.887519 0.956669 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.67773(4) 0.72466(13) 0.92533(8) 0.0362(4) Uani 1 1 d . . . . .
H24A H 0.682077 0.733735 0.971902 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.695758 0.753070 0.905989 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.676610 0.657706 0.915693 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.61726(4) 0.40781(10) 0.69859(6) 0.0204(3) Uani 1 1 d . . . . .
C26 C 0.64574(4) 0.39566(10) 0.66892(6) 0.0219(3) Uani 1 1 d . . . . .
C27 C 0.65460(4) 0.30520(11) 0.65392(7) 0.0246(3) Uani 1 1 d . . . . .
H27 H 0.673808 0.295839 0.634075 0.030 Uiso 1 1 calc R . . . .
C28 C 0.63600(4) 0.22873(11) 0.66734(7) 0.0268(3) Uani 1 1 d . . . . .
H28 H 0.642629 0.167532 0.657393 0.032 Uiso 1 1 calc R . . . .
C29 C 0.60774(4) 0.24188(11) 0.69525(7) 0.0263(3) Uani 1 1 d . . . . .
H29 H 0.594786 0.189284 0.703467 0.032 Uiso 1 1 calc R . . . .
C30 C 0.59782(4) 0.33074(10) 0.71164(7) 0.0236(3) Uani 1 1 d . . . . .
C31 C 0.56602(4) 0.34284(11) 0.74045(8) 0.0305(3) Uani 1 1 d . . . . .
H31 H 0.567581 0.403785 0.763828 0.037 Uiso 1 1 calc R . . . .
C32 C 0.53624(5) 0.34790(18) 0.68733(11) 0.0548(6) Uani 1 1 d . . . . .
H32A H 0.539580 0.398472 0.657716 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.515979 0.359986 0.705952 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.533901 0.288519 0.664011 0.082 Uiso 1 1 calc GR . . . .
C33 C 0.56054(4) 0.26647(13) 0.78812(8) 0.0356(4) Uani 1 1 d . . . . .
H33A H 0.555258 0.207600 0.765124 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.541984 0.284053 0.810354 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.580857 0.258720 0.819505 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.66693(4) 0.47749(11) 0.65280(7) 0.0256(3) Uani 1 1 d . . . . .
H34 H 0.657804 0.535730 0.669601 0.031 Uiso 1 1 calc R . . . .
C35 C 0.66468(5) 0.48752(12) 0.58021(8) 0.0331(4) Uani 1 1 d . . . . .
H35A H 0.673991 0.431709 0.562786 0.050 Uiso 1 1 calc GR . . . .
H35B H 0.677342 0.542588 0.570538 0.050 Uiso 1 1 calc GR . . . .
H35C H 0.641264 0.494708 0.560731 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.70357(4) 0.46860(13) 0.68323(8) 0.0337(4) Uani 1 1 d . . . . .
H36A H 0.705145 0.465304 0.729974 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.716004 0.523049 0.671684 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.713038 0.411745 0.667512 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.69331(4) 0.81809(10) 0.68265(7) 0.0229(3) Uani 1 1 d . . . . .
C38 C 0.67435(4) 0.75987(10) 0.71583(7) 0.0230(3) Uani 1 1 d . . . . .
C39 C 0.68798(4) 0.69177(10) 0.75744(7) 0.0232(3) Uani 1 1 d . . . . .
C40 C 0.72197(4) 0.67976(10) 0.77177(7) 0.0262(3) Uani 1 1 d . . . . .
C41 C 0.74194(4) 0.73601(11) 0.74103(8) 0.0274(3) Uani 1 1 d . . . . .
C42 C 0.72738(4) 0.80218(10) 0.69757(7) 0.0255(3) Uani 1 1 d . . . . .
C43 C 0.66484(4) 0.97240(10) 0.69984(7) 0.0252(3) Uani 1 1 d . . . . .
C44 C 0.63316(5) 0.98254(11) 0.71571(8) 0.0309(3) Uani 1 1 d . . . . .
C45 C 0.62641(6) 1.02732(12) 0.77061(9) 0.0425(5) Uani 1 1 d . . . . .
C46 C 0.65205(7) 1.06454(12) 0.81268(9) 0.0489(6) Uani 1 1 d . . . . .
C47 C 0.68400(6) 1.05673(12) 0.80005(8) 0.0449(5) Uani 1 1 d . . . . .
C48 C 0.68974(5) 1.01076(11) 0.74508(8) 0.0319(4) Uani 1 1 d . . . . .
C49 C 0.64277(4) 0.88022(11) 0.58673(7) 0.0256(3) Uani 1 1 d . . . . .
C50 C 0.63278(4) 0.79265(11) 0.56344(8) 0.0293(3) Uani 1 1 d . . . . .
C51 C 0.60711(4) 0.77816(13) 0.51295(8) 0.0348(4) Uani 1 1 d . . . . .
C52 C 0.59042(4) 0.85236(14) 0.48211(8) 0.0375(4) Uani 1 1 d . . . . .
C53 C 0.59909(4) 0.94105(13) 0.50317(8) 0.0347(4) Uani 1 1 d . . . . .
C54 C 0.62450(4) 0.95218(11) 0.55395(8) 0.0291(3) Uani 1 1 d . . . . .
C55 C 0.69996(4) 0.95771(11) 0.59607(7) 0.0245(3) Uani 1 1 d . . . . .
C56 C 0.71336(4) 0.90372(12) 0.55133(8) 0.0301(3) Uani 1 1 d . . . . .
C57 C 0.73220(4) 0.93875(15) 0.50756(8) 0.0373(4) Uani 1 1 d . . . . .
C58 C 0.73823(4) 1.03326(15) 0.50622(8) 0.0389(4) Uani 1 1 d . . . . .
C59 C 0.72559(4) 1.09029(13) 0.54911(8) 0.0340(4) Uani 1 1 d . . . . .
C60 C 0.70681(4) 1.05211(11) 0.59200(7) 0.0270(3) Uani 1 1 d . . . . .
B1 B 0.67519(4) 0.90726(11) 0.64114(8) 0.0228(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F2 2.1578(10) . ?
Mg1 N1 2.0035(13) . ?
Mg1 N2 1.9971(13) . ?
Mg1 C1 2.5229(16) . ?
Mg1 C2 2.5342(17) . ?
Mg1 C4 2.7014(17) . ?
Mg1 C5 2.6749(17) . ?
F1 C38 1.3473(17) . ?
F2 C39 1.3798(17) . ?
F3 C40 1.3349(18) . ?
F4 C41 1.3428(18) . ?
F5 C42 1.3511(17) . ?
F6 C44 1.349(2) . ?
F7 C45 1.345(2) . ?
F8 C46 1.347(2) . ?
F9 C47 1.346(2) . ?
F10 C48 1.347(2) . ?
F11 C50 1.3559(19) . ?
F12 C51 1.348(2) . ?
F13 C52 1.3466(19) . ?
F14 C53 1.345(2) . ?
F15 C54 1.3558(19) . ?
F16 C56 1.351(2) . ?
F17 C57 1.343(2) . ?
F18 C58 1.3432(19) . ?
F19 C59 1.343(2) . ?
F20 C60 1.3503(19) . ?
N1 C9 1.3397(19) . ?
N1 C13 1.4439(18) . ?
N2 C11 1.3310(19) . ?
N2 C25 1.4424(18) . ?
C1 H1 0.99(3) . ?
C1 C2 1.328(3) . ?
C1 C6 1.536(2) . ?
C2 H2 1.03(2) . ?
C2 C3 1.537(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.535(2) . ?
C3 C7 1.563(2) . ?
C4 H4 0.94(2) . ?
C4 C5 1.325(3) . ?
C5 H5 1.00(2) . ?
C5 C6 1.529(2) . ?
C6 H6 1.0000 . ?
C6 C7 1.549(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.513(2) . ?
C9 C10 1.405(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(2) . ?
C11 C12 1.511(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.410(2) . ?
C13 C18 1.410(2) . ?
C14 C15 1.396(2) . ?
C14 C22 1.523(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(2) . ?
C18 C19 1.519(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.528(2) . ?
C19 C21 1.533(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.534(2) . ?
C22 C24 1.533(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.408(2) . ?
C25 C30 1.409(2) . ?
C26 C27 1.394(2) . ?
C26 C34 1.523(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(2) . ?
C30 C31 1.519(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.517(3) . ?
C31 C33 1.526(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.527(2) . ?
C34 C36 1.530(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.395(2) . ?
C37 C42 1.388(2) . ?
C37 B1 1.655(2) . ?
C38 C39 1.370(2) . ?
C39 C40 1.376(2) . ?
C40 C41 1.375(2) . ?
C41 C42 1.386(2) . ?
C43 C44 1.386(2) . ?
C43 C48 1.391(2) . ?
C43 B1 1.657(2) . ?
C44 C45 1.388(2) . ?
C45 C46 1.367(3) . ?
C46 C47 1.368(3) . ?
C47 C48 1.385(2) . ?
C49 C50 1.385(2) . ?
C49 C54 1.390(2) . ?
C49 B1 1.652(2) . ?
C50 C51 1.385(2) . ?
C51 C52 1.369(3) . ?
C52 C53 1.374(3) . ?
C53 C54 1.376(2) . ?
C55 C56 1.395(2) . ?
C55 C60 1.386(2) . ?
C55 B1 1.654(2) . ?
C56 C57 1.382(2) . ?
C57 C58 1.377(3) . ?
C58 C59 1.377(3) . ?
C59 C60 1.383(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Mg1 C1 114.72(5) . . ?
F2 Mg1 C2 140.79(5) . . ?
F2 Mg1 C4 99.09(5) . . ?
F2 Mg1 C5 79.67(5) . . ?
N1 Mg1 F2 93.60(5) . . ?
N1 Mg1 C1 96.26(6) . . ?
N1 Mg1 C2 104.92(6) . . ?
N1 Mg1 C4 160.36(5) . . ?
N1 Mg1 C5 143.62(6) . . ?
N2 Mg1 F2 100.37(5) . . ?
N2 Mg1 N1 96.68(5) . . ?
N2 Mg1 C1 141.58(6) . . ?
N2 Mg1 C2 111.12(6) . . ?
N2 Mg1 C4 95.71(5) . . ?
N2 Mg1 C5 119.68(6) . . ?
C1 Mg1 C2 30.45(6) . . ?
C1 Mg1 C4 64.82(5) . . ?
C1 Mg1 C5 56.43(5) . . ?
C2 Mg1 C4 56.18(5) . . ?
C2 Mg1 C5 64.85(5) . . ?
C5 Mg1 C4 28.54(6) . . ?
C39 F2 Mg1 166.29(9) . . ?
C9 N1 Mg1 118.05(9) . . ?
C9 N1 C13 119.54(12) . . ?
C13 N1 Mg1 122.32(9) . . ?
C11 N2 Mg1 119.13(10) . . ?
C11 N2 C25 121.71(12) . . ?
C25 N2 Mg1 118.97(9) . . ?
Mg1 C1 H1 93.9(14) . . ?
C2 C1 Mg1 75.24(10) . . ?
C2 C1 H1 126.6(15) . . ?
C2 C1 C6 107.18(15) . . ?
C6 C1 Mg1 100.51(10) . . ?
C6 C1 H1 126.2(15) . . ?
Mg1 C2 H2 94.1(12) . . ?
C1 C2 Mg1 74.30(10) . . ?
C1 C2 H2 128.7(13) . . ?
C1 C2 C3 107.38(15) . . ?
C3 C2 Mg1 101.02(10) . . ?
C3 C2 H2 123.9(13) . . ?
C2 C3 H3 117.0 . . ?
C2 C3 C7 98.31(14) . . ?
C4 C3 C2 106.98(13) . . ?
C4 C3 H3 117.0 . . ?
C4 C3 C7 97.51(13) . . ?
C7 C3 H3 117.0 . . ?
Mg1 C4 H4 102.1(13) . . ?
C3 C4 Mg1 94.30(10) . . ?
C3 C4 H4 122.2(13) . . ?
C5 C4 Mg1 74.62(10) . . ?
C5 C4 C3 107.42(14) . . ?
C5 C4 H4 130.3(14) . . ?
Mg1 C5 H5 102.4(13) . . ?
C4 C5 Mg1 76.84(10) . . ?
C4 C5 H5 129.3(12) . . ?
C4 C5 C6 107.35(15) . . ?
C6 C5 Mg1 94.51(10) . . ?
C6 C5 H5 123.1(12) . . ?
C1 C6 H6 116.7 . . ?
C1 C6 C7 98.69(14) . . ?
C5 C6 C1 106.85(13) . . ?
C5 C6 H6 116.7 . . ?
C5 C6 C7 98.40(13) . . ?
C7 C6 H6 116.7 . . ?
C3 C7 H7A 113.3 . . ?
C3 C7 H7B 113.3 . . ?
C6 C7 C3 92.11(12) . . ?
C6 C7 H7A 113.3 . . ?
C6 C7 H7B 113.3 . . ?
H7A C7 H7B 110.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N1 C9 C8 119.75(13) . . ?
N1 C9 C10 124.11(13) . . ?
C10 C9 C8 116.12(13) . . ?
C9 C10 H10 114.8 . . ?
C9 C10 C11 130.31(13) . . ?
C11 C10 H10 114.8 . . ?
N2 C11 C10 124.00(13) . . ?
N2 C11 C12 120.31(13) . . ?
C10 C11 C12 115.68(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 120.50(13) . . ?
C14 C13 C18 120.91(13) . . ?
C18 C13 N1 118.30(13) . . ?
C13 C14 C22 122.17(13) . . ?
C15 C14 C13 118.32(14) . . ?
C15 C14 C22 119.46(14) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.33(15) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.78(14) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.41(15) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C19 121.64(13) . . ?
C17 C18 C13 118.23(14) . . ?
C17 C18 C19 120.13(14) . . ?
C18 C19 H19 107.3 . . ?
C18 C19 C20 111.81(14) . . ?
C18 C19 C21 112.61(13) . . ?
C20 C19 H19 107.3 . . ?
C20 C19 C21 110.17(14) . . ?
C21 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 108.0 . . ?
C14 C22 C23 112.68(14) . . ?
C14 C22 C24 110.73(13) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C24 C22 C23 109.38(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.27(13) . . ?
C26 C25 C30 120.89(13) . . ?
C30 C25 N2 118.40(12) . . ?
C25 C26 C34 122.35(13) . . ?
C27 C26 C25 118.30(14) . . ?
C27 C26 C34 119.35(13) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.41(14) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.64(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.41(14) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 121.66(13) . . ?
C29 C30 C25 118.35(14) . . ?
C29 C30 C31 119.95(14) . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C33 113.72(14) . . ?
C32 C31 C30 109.76(14) . . ?
C32 C31 H31 107.8 . . ?
C32 C31 C33 109.91(15) . . ?
C33 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 108.0 . . ?
C26 C34 C35 110.42(13) . . ?
C26 C34 C36 112.79(13) . . ?
C35 C34 H34 108.0 . . ?
C35 C34 C36 109.35(13) . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 B1 119.56(13) . . ?
C42 C37 C38 113.29(14) . . ?
C42 C37 B1 126.25(13) . . ?
F1 C38 C37 119.89(13) . . ?
F1 C38 C39 116.82(13) . . ?
C39 C38 C37 123.28(14) . . ?
C38 C39 F2 120.83(13) . . ?
C38 C39 C40 121.35(14) . . ?
C40 C39 F2 117.80(13) . . ?
F3 C40 C39 120.31(14) . . ?
F3 C40 C41 121.83(14) . . ?
C41 C40 C39 117.85(14) . . ?
F4 C41 C40 119.97(14) . . ?
F4 C41 C42 120.59(14) . . ?
C40 C41 C42 119.43(14) . . ?
F5 C42 C37 120.96(14) . . ?
F5 C42 C41 114.31(13) . . ?
C41 C42 C37 124.71(14) . . ?
C44 C43 C48 113.23(15) . . ?
C44 C43 B1 126.36(14) . . ?
C48 C43 B1 119.64(14) . . ?
F6 C44 C43 121.14(14) . . ?
F6 C44 C45 114.71(17) . . ?
C43 C44 C45 124.14(18) . . ?
F7 C45 C44 120.3(2) . . ?
F7 C45 C46 120.10(17) . . ?
C46 C45 C44 119.57(19) . . ?
F8 C46 C45 120.3(2) . . ?
F8 C46 C47 120.4(2) . . ?
C45 C46 C47 119.34(16) . . ?
F9 C47 C46 120.12(18) . . ?
F9 C47 C48 120.5(2) . . ?
C46 C47 C48 119.35(19) . . ?
F10 C48 C43 119.31(14) . . ?
F10 C48 C47 116.32(16) . . ?
C47 C48 C43 124.36(18) . . ?
C50 C49 C54 113.04(14) . . ?
C50 C49 B1 128.07(14) . . ?
C54 C49 B1 118.52(13) . . ?
F11 C50 C49 121.07(14) . . ?
F11 C50 C51 115.38(14) . . ?
C49 C50 C51 123.54(16) . . ?
F12 C51 C50 120.07(17) . . ?
F12 C51 C52 119.50(16) . . ?
C52 C51 C50 120.43(16) . . ?
F13 C52 C51 120.77(17) . . ?
F13 C52 C53 120.45(17) . . ?
C51 C52 C53 118.78(15) . . ?
F14 C53 C52 120.39(15) . . ?
F14 C53 C54 120.77(16) . . ?
C52 C53 C54 118.84(17) . . ?
F15 C54 C49 118.99(14) . . ?
F15 C54 C53 115.64(15) . . ?
C53 C54 C49 125.36(16) . . ?
C56 C55 B1 118.88(14) . . ?
C60 C55 C56 113.32(14) . . ?
C60 C55 B1 127.43(14) . . ?
F16 C56 C55 119.05(14) . . ?
F16 C56 C57 116.48(15) . . ?
C57 C56 C55 124.46(16) . . ?
F17 C57 C56 120.60(18) . . ?
F17 C57 C58 120.09(16) . . ?
C58 C57 C56 119.30(17) . . ?
F18 C58 C57 120.57(18) . . ?
F18 C58 C59 120.46(18) . . ?
C59 C58 C57 118.97(15) . . ?
F19 C59 C58 119.77(15) . . ?
F19 C59 C60 120.54(17) . . ?
C58 C59 C60 119.69(16) . . ?
F20 C60 C55 120.84(14) . . ?
F20 C60 C59 114.92(14) . . ?
C59 C60 C55 124.23(16) . . ?
C37 B1 C43 100.49(11) . . ?
C49 B1 C37 115.27(12) . . ?
C49 B1 C43 112.64(13) . . ?
C49 B1 C55 101.06(12) . . ?
C55 B1 C37 112.49(12) . . ?
C55 B1 C43 115.57(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.578 887.8 203.8 ?
2 0.225 0.369 0.844 13.6 0.0 ?
3 0.225 0.631 0.344 13.6 0.0 ?
4 0.275 0.131 0.156 13.6 0.0 ?
5 0.275 0.869 0.656 13.6 0.0 ?
6 0.500 0.000 -0.111 887.8 203.8 ?
7 0.725 0.131 0.344 13.6 0.0 ?
8 0.725 0.869 0.844 13.6 0.0 ?
9 0.775 0.369 0.656 13.6 0.0 ?
10 0.775 0.631 0.156 13.6 0.0 ?


_olex2_date_sample_data_collection 2018-09-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_hasj180918a
_database_code_depnum_ccdc_archive 'CCDC 2073989'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2018-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C174 H174 B2 F40 Mg4 N8'
_chemical_formula_sum            'C174 H174 B2 F40 Mg4 N8'
_chemical_formula_weight         3256.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mg B F '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1185(3)
_cell_length_b                   25.0351(5)
_cell_length_c                   25.6684(5)
_cell_angle_alpha                111.8037(19)
_cell_angle_beta                 101.0099(17)
_cell_angle_gamma                100.4072(16)
_cell_volume                     7947.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20049
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6790
_cell_measurement_theta_min      3.2800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -7 11 0.1435
2 12 -15 0.1856
8 6 -3 0.2208
-5 -11 11 0.1850
6 -6 -12 0.1006
-6 6 11 0.0871
-1 -15 10 0.1818
5 -10 -8 0.1403
2 14 -11 0.1882
-5 7 10 0.0938
6 -9 10 0.1334
8 4 -5 0.2137
3 12 -14 0.1844
-6 -9 10 0.1775
-1 3 13 0.1388
0 7 10 0.1721
2 1 -16 0.1386
0 -4 -13 0.1551
-3 -14 4 0.1922
4 -3 -14 0.1099
3 -8 -10 0.1409
-8 8 5 0.1177
8 -1 -11 0.1651
8 -8 -5 0.1431
8 -9 0 0.1509
-8 11 -3 0.1482
8 -8 6 0.1485
-6 12 -10 0.1638
-9 -3 6 0.1926
-6 1 -9 0.2029
-7 -3 -4 0.2147
-3 7 -15 0.1772
3 -2 13 0.1493
4 13 -9 0.2018

_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.193
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
4.9929 -6.9955 11.0039 0.2315 0.8313 0.3985
2.0028 11.9896 -14.9913 -0.0216 -0.1993 -0.9943
7.9940 5.9938 -2.9871 0.1763 0.8108 -0.6431
-4.9988 -10.9903 10.9887 -0.0423 -0.2654 0.9554
6.0062 -6.0057 -11.9755 0.9561 -0.2081 -0.3914
-6.0056 6.0053 10.9763 -0.9245 0.1574 0.3605
-0.9990 -14.9912 9.9991 0.3739 -0.0488 0.9110
5.0062 -10.0025 -7.9781 0.9792 -0.2249 -0.0774
1.9994 13.9906 -10.9959 -0.2462 0.0649 -0.9453
-5.0061 7.0041 9.9783 -0.8950 0.2346 0.2514
5.9938 -8.9958 10.0077 0.4084 0.8168 0.4016
7.9961 3.9935 -4.9842 0.3377 0.6481 -0.6302
3.0015 11.9896 -13.9904 -0.0061 -0.0511 -1.0041
-5.9984 -8.9908 9.9866 -0.1560 -0.3524 0.8904
-1.0088 3.0049 12.9853 -0.6052 0.6542 0.3309
-0.0093 7.0021 9.9871 -0.6599 0.7218 0.0477
2.0083 0.9923 -15.9835 0.5505 -0.5867 -0.6140
0.0099 -4.0042 -12.9865 0.6073 -0.7823 -0.2527
-2.9944 -13.9931 4.0001 0.4203 -0.5176 0.7694
4.0075 -3.0065 -13.9792 0.7779 -0.4127 -0.4840
3.0078 -8.0030 -9.9812 0.8501 -0.4601 -0.1326
-8.0014 8.0030 4.9767 -0.9273 -0.2809 0.1815
8.0021 -1.0075 -10.9760 0.7730 0.1905 -0.6289
8.0014 -8.0030 -4.9767 0.9273 0.2809 -0.1815
7.9987 -9.0007 0.0197 0.8184 0.5041 0.0106
-7.9977 10.9989 -3.0184 -0.8219 -0.5952 -0.1782
7.9945 -7.9985 6.0140 0.5797 0.8392 0.1589
-5.9951 11.9949 -10.0096 -0.5558 -0.7250 -0.5137
-8.9966 -2.9930 5.9809 -0.4655 -0.6641 0.6645
-5.9909 0.9985 -9.0036 -0.0470 -1.0108 -0.0715
-6.9916 -2.9979 -4.0071 -0.0555 -0.9769 0.2735
-2.9917 6.9931 -14.9969 -0.0111 -0.8395 -0.6037
2.9908 -1.9953 12.9955 -0.1714 0.8910 0.3549
3.9973 12.9909 -8.9935 -0.1662 0.3307 -0.9275

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51180
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.735
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  11.00   1.00    1.50    --  -40.61  19.00-120.00   92
  2  ω    -64.00  34.00   1.00    1.50    --  -40.61  38.00 -60.00   98
  3  ω    -57.00  33.00   1.00    1.50    --  -40.61  57.00  60.00   90
  4  ω     26.00  85.00   1.00    1.50    --   40.61-125.00-180.00   59
  5  ω     13.00  64.00   1.00    1.50    --   40.61 -99.00 -30.00   51
  6  ω     60.00 110.00   1.00    6.00    --  107.07 -94.00  90.00   50
  7  ω     94.00 141.00   1.00    6.00    --  107.07 125.00   0.00   47
  8  ω     34.00  75.00   1.00    6.00    --  107.07 -45.00  90.00   41
  9  ω     53.00 140.00   1.00    6.00    --  107.07 -77.00 150.00   87
 10  ω     42.00 118.00   1.00    6.00    --  107.07-125.00   0.00   76
 11  ω     35.00 133.00   1.00    6.00    --  107.07 -61.00 -30.00   98
 12  ω     90.00 178.00   1.00    6.00    --  107.07  45.00 120.00   88
 13  ω     93.00 178.00   1.00    6.00    --  107.07  45.00-180.00   85
 14  ω     93.00 130.00   1.00    6.00    --  107.07 -45.00  90.00   37
 15  ω     85.00 175.00   1.00    6.00    --  107.07  77.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0471009000
_diffrn_orient_matrix_UB_12      -0.0491421000
_diffrn_orient_matrix_UB_13      -0.0315721000
_diffrn_orient_matrix_UB_21      0.0974203000
_diffrn_orient_matrix_UB_22      0.0306827000
_diffrn_orient_matrix_UB_23      0.0508514000
_diffrn_orient_matrix_UB_31      -0.0408314000
_diffrn_orient_matrix_UB_32      -0.0373985000
_diffrn_orient_matrix_UB_33      0.0309624000
_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                23496
_reflns_number_total             30713
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.393
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2430
_refine_ls_number_reflns         30713
_refine_ls_number_restraints     739
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+4.8698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C194-C195 \\sim C88-C87 \\sim C89-C87 \\sim C194-C196
 with sigma of 0.02
 C86-C194 \\sim C87-C86
 with sigma of 0.02
 C206-C208 \\sim C171-C169 \\sim C170-C169 \\sim C206-C207
 with sigma of 0.02
 C169-C168 \\sim C168-C206
 with sigma of 0.02
 C183-C182 \\sim C21-C20 \\sim C22-C20 \\sim C184-C182
 with sigma of 0.02
 C12-C182 \\sim C20-C12
 with sigma of 0.02
 C109-C107 \\sim C203-C205 \\sim C108-C107 \\sim C203-C204
 with sigma of 0.02
 C92-C90 \\sim C197-C199 \\sim C91-C90 \\sim C198-C197
 with sigma of 0.02
 C202-C200 \\sim C106-C104 \\sim C105-C104 \\sim C201-C200
 with sigma of 0.02
 C103-C200 \\sim C104-C103
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C175 \\sim C176 \\sim C177 \\sim
C178 \\sim C179: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C185 \\sim C186 \\sim C187
\\sim C188 \\sim C189: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C172 \\sim C174 \\sim C210: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C82 \\sim C83 \\sim C84 \\sim C85 \\sim C90 \\sim C91 \\sim C92 \\sim C190
\\sim C191 \\sim C192 \\sim C193 \\sim C197 \\sim C198 \\sim C199: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C109 \\sim C205: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C107 \\sim C108 \\sim C109 \\sim C203 \\sim C204 \\sim C205: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C104 \\sim C105 \\sim C106 \\sim C200 \\sim C201 \\sim C202: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.4
C181 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C168, C169, C206
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C175, C176, C177, C178, C179
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C172, C210
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C200, C201
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C181
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C192)=Sof(H192)=Sof(C191)=Sof(H191)=Sof(C190)=Sof(C193)=Sof(H193)=
 Sof(C194)=Sof(H194)=Sof(C195)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C196)=
 Sof(H19g)=Sof(H19h)=Sof(H19i)=Sof(C197)=Sof(H197)=Sof(C198)=Sof(H19j)=
 Sof(H19k)=Sof(H19l)=Sof(C199)=Sof(H19m)=Sof(H19n)=Sof(H19o)=1-FVAR(1)
 Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85)=Sof(C87)=
 Sof(H87)=Sof(C88)=Sof(H88a)=Sof(H88b)=Sof(H88c)=Sof(C89)=Sof(H89a)=Sof(H89b)=
 Sof(H89c)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91a)=Sof(H91b)=Sof(H91c)=Sof(C92)=
 Sof(H92a)=Sof(H92b)=Sof(H92c)=FVAR(1)
 Sof(H17a)=Sof(C180)=Sof(H18d)=Sof(H18e)=Sof(H18f)=Sof(C181)=Sof(H18g)=
 Sof(H18h)=Sof(H18i)=1-FVAR(2)
 Sof(H17)=Sof(C18)=Sof(H18a)=Sof(H18b)=Sof(H18c)=Sof(C19)=Sof(H19a)=Sof(H19b)=
 Sof(H19c)=FVAR(2)
 Sof(H15d)=Sof(H15e)=Sof(H15f)=Sof(H17b)=Sof(C209)=Sof(H20s)=Sof(H20t)=
 Sof(H20u)=Sof(C210)=Sof(H21d)=Sof(H21e)=Sof(H21f)=1-FVAR(3)
 Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(H172)=Sof(C173)=Sof(H17i)=Sof(H17j)=
 Sof(H17k)=Sof(C174)=Sof(H17l)=Sof(H17m)=Sof(H17n)=FVAR(3)
 Sof(C206)=Sof(H206)=Sof(C207)=Sof(H20m)=Sof(H20n)=Sof(H20o)=Sof(C208)=
 Sof(H20p)=Sof(H20q)=Sof(H20r)=1-FVAR(4)
 Sof(C169)=Sof(H169)=Sof(C170)=Sof(H17c)=Sof(H17d)=Sof(H17e)=Sof(C171)=
 Sof(H17f)=Sof(H17g)=Sof(H17h)=FVAR(4)
 Sof(C175)=Sof(H175)=Sof(C176)=Sof(H176)=Sof(C177)=Sof(H177)=Sof(C178)=
 Sof(H178)=Sof(C179)=Sof(H179)=1-FVAR(5)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=FVAR(5)
 Sof(C185)=Sof(H185)=Sof(C186)=Sof(H186)=Sof(C187)=Sof(H187)=Sof(C188)=
 Sof(H188)=Sof(C189)=Sof(H189)=1-FVAR(6)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(H63)=FVAR(6)
 Sof(C182)=Sof(H182)=Sof(C183)=Sof(H18j)=Sof(H18k)=Sof(H18l)=Sof(C184)=
 Sof(H18m)=Sof(H18n)=Sof(H18o)=1-FVAR(7)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=Sof(C22)=Sof(H22a)=
 Sof(H22b)=Sof(H22c)=FVAR(7)
 Sof(C203)=Sof(H203)=Sof(C204)=Sof(H20g)=Sof(H20h)=Sof(H20i)=Sof(C205)=
 Sof(H20j)=Sof(H20k)=Sof(H20l)=1-FVAR(8)
 Sof(C107)=Sof(H107)=Sof(C108)=Sof(H10j)=Sof(H10k)=Sof(H10l)=Sof(C109)=
 Sof(H10m)=Sof(H10n)=Sof(H10o)=FVAR(8)
 Sof(C200)=Sof(H200)=Sof(C201)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C202)=
 Sof(H20d)=Sof(H20e)=Sof(H20f)=1-FVAR(9)
 Sof(C104)=Sof(H104)=Sof(C105)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C106)=
 Sof(H10g)=Sof(H10h)=Sof(H10i)=FVAR(9)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C17(H17a), C29(H29), C32(H32), C75(H75), C78(H78), C116(H116),
 C119(H119), C157(H157), C160(H160), C172(H172), C172(H17b), C20(H20), C87(H87),
  C90(H90), C104(H104), C107(H107), C169(H169), C182(H182), C194(H194),
 C197(H197), C200(H200), C203(H203), C206(H206)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C66(H66),
 C71(H71), C72(H72), C73(H73), C95(H95), C100(H100), C101(H101), C102(H102),
 C112(H112), C113(H113), C114(H114), C148(H148), C153(H153), C154(H154),
 C155(H155), C165(H165), C166(H166), C167(H167), C1(H1), C2(H2), C3(H3), C4(H4),
  C5(H5), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C83(H83), C84(H84),
 C85(H85), C175(H175), C176(H176), C177(H177), C178(H178), C179(H179),
 C185(H185), C186(H186), C187(H187), C188(H188), C189(H189), C192(H192),
 C191(H191), C193(H193)
6.c Fitted hexagon refined as free rotating group:
 C192(C191,C190,C81,C86,C193)
6.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C30(H30a,H30b,H30c), C31(H31a,H31b,
 H31c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C64(H64a,H64b,H64c), C68(H68a,
 H68b,H68c), C76(H76a,H76b,H76c), C77(H77a,H77b,H77c), C79(H79a,H79b,H79c),
 C80(H80a,H80b,H80c), C93(H93a,H93b,H93c), C97(H97a,H97b,H97c), C117(H11a,H11b,
 H11c), C118(H11d,H11e,H11f), C120(H12a,H12b,H12c), C121(H12d,H12e,H12f),
 C146(H14a,H14b,H14c), C150(H15d,H15e,H15f), C150(H15a,H15b,H15c), C158(H15g,
 H15h,H15i), C159(H15j,H15k,H15l), C161(H16a,H16b,H16c), C162(H16d,H16e,H16f),
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C88(H88a,H88b,H88c), C89(H89a,H89b,H89c), C91(H91a,H91b,H91c), C92(H92a,
 H92b,H92c), C105(H10d,H10e,H10f), C106(H10g,H10h,H10i), C108(H10j,H10k,H10l),
 C109(H10m,H10n,H10o), C170(H17c,H17d,H17e), C171(H17f,H17g,H17h), C173(H17i,
 H17j,H17k), C174(H17l,H17m,H17n), C180(H18d,H18e,H18f), C181(H18g,H18h,H18i),
 C183(H18j,H18k,H18l), C184(H18m,H18n,H18o), C195(H19d,H19e,H19f), C196(H19g,
 H19h,H19i), C198(H19j,H19k,H19l), C199(H19m,H19n,H19o), C201(H20a,H20b,H20c),
 C202(H20d,H20e,H20f), C204(H20g,H20h,H20i), C205(H20j,H20k,H20l), C207(H20m,
 H20n,H20o), C208(H20p,H20q,H20r), C209(H20s,H20t,H20u), C210(H21d,H21e,H21f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.81874(4) 0.18011(3) -0.04633(3) 0.02060(13) Uani 1 1 d . . . . .
Mg2 Mg 0.87299(5) 0.22483(3) 0.47491(3) 0.02462(14) Uani 1 1 d . . . . .
Mg3 Mg 0.62001(5) 0.28025(3) 0.52980(3) 0.02353(14) Uani 1 1 d . . . . .
Mg4 Mg 0.68879(4) 0.31728(3) 1.04134(3) 0.01985(13) Uani 1 1 d . . . . .
F1 F 0.87352(8) 0.16180(5) 0.13160(5) 0.0237(2) Uani 1 1 d . . . . .
F2 F 0.85413(9) 0.13562(5) 0.01901(5) 0.0277(2) Uani 1 1 d . . . . .
F3 F 0.86627(10) 0.02639(6) -0.05412(5) 0.0328(3) Uani 1 1 d . . . . .
F4 F 0.89452(9) -0.05580(5) -0.01134(5) 0.0294(3) Uani 1 1 d . . . . .
F5 F 0.92193(9) -0.02892(5) 0.10064(5) 0.0267(2) Uani 1 1 d . . . . .
F6 F 0.96834(8) 0.15907(5) 0.31891(5) 0.0279(2) Uani 1 1 d . . . . .
F7 F 0.83755(9) 0.19739(6) 0.37685(5) 0.0315(3) Uani 1 1 d . . . . .
F8 F 0.64359(10) 0.17707(7) 0.31705(6) 0.0409(3) Uani 1 1 d . . . . .
F9 F 0.58201(9) 0.11479(7) 0.19908(6) 0.0376(3) Uani 1 1 d . . . . .
F10 F 0.71053(8) 0.07811(5) 0.14014(5) 0.0269(2) Uani 1 1 d . . . . .
F11 F 1.11821(9) 0.09299(5) 0.28213(5) 0.0299(3) Uani 1 1 d . . . . .
F12 F 1.12729(10) 0.01041(6) 0.32172(6) 0.0375(3) Uani 1 1 d . . . . .
F13 F 0.96667(11) -0.08662(6) 0.28596(6) 0.0419(3) Uani 1 1 d . . . . .
F14 F 0.79502(10) -0.09808(5) 0.20795(6) 0.0341(3) Uani 1 1 d . . . . .
F15 F 0.78444(8) -0.01593(5) 0.16582(5) 0.0262(2) Uani 1 1 d . . . . .
F16 F 0.98579(8) 0.23212(5) 0.26228(5) 0.0276(2) Uani 1 1 d . . . . .
F17 F 1.15683(10) 0.30815(5) 0.27876(6) 0.0376(3) Uani 1 1 d . . . . .
F18 F 1.30832(10) 0.26867(6) 0.23968(7) 0.0429(3) Uani 1 1 d . . . . .
F19 F 1.28230(9) 0.14831(6) 0.18192(6) 0.0410(3) Uani 1 1 d . . . . .
F20 F 1.10964(9) 0.07080(5) 0.16313(5) 0.0288(3) Uani 1 1 d . . . . .
F21 F 0.51844(8) 0.33854(5) 0.68287(5) 0.0281(2) Uani 1 1 d . . . . .
F22 F 0.64998(9) 0.30363(6) 0.62445(5) 0.0303(3) Uani 1 1 d . . . . .
F23 F 0.84798(9) 0.33346(7) 0.68278(6) 0.0396(3) Uani 1 1 d . . . . .
F24 F 0.91012(9) 0.39661(6) 0.80055(5) 0.0358(3) Uani 1 1 d . . . . .
F25 F 0.78040(8) 0.42635(5) 0.86064(5) 0.0272(2) Uani 1 1 d . . . . .
F26 F 0.62043(9) 0.33890(5) 0.86935(5) 0.0257(2) Uani 1 1 d . . . . .
F27 F 0.65428(9) 0.36723(5) 0.98296(5) 0.0269(2) Uani 1 1 d . . . . .
F28 F 0.64789(10) 0.47789(6) 1.05760(5) 0.0329(3) Uani 1 1 d . . . . .
F29 F 0.60606(9) 0.55733(5) 1.01414(5) 0.0289(3) Uani 1 1 d . . . . .
F30 F 0.56394(9) 0.52823(5) 0.90121(5) 0.0274(2) Uani 1 1 d . . . . .
F31 F 0.37637(9) 0.42611(5) 0.83729(5) 0.0321(3) Uani 1 1 d . . . . .
F32 F 0.20539(10) 0.34640(7) 0.81773(7) 0.0452(3) Uani 1 1 d . . . . .
F33 F 0.18424(10) 0.22660(7) 0.76009(7) 0.0456(3) Uani 1 1 d . . . . .
F34 F 0.33861(10) 0.18973(5) 0.72256(6) 0.0387(3) Uani 1 1 d . . . . .
F35 F 0.50879(9) 0.26768(5) 0.74133(5) 0.0286(2) Uani 1 1 d . . . . .
F36 F 0.70088(9) 0.51670(5) 0.83614(5) 0.0277(2) Uani 1 1 d . . . . .
F37 F 0.68846(10) 0.59846(6) 0.79375(6) 0.0364(3) Uani 1 1 d . . . . .
F38 F 0.51546(12) 0.58606(7) 0.71595(6) 0.0449(3) Uani 1 1 d . . . . .
F39 F 0.35658(11) 0.48807(7) 0.68020(6) 0.0408(3) Uani 1 1 d . . . . .
F40 F 0.36816(9) 0.40552(6) 0.71951(5) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.95476(11) 0.19230(7) -0.05930(7) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.75138(12) 0.10454(7) -0.11943(7) 0.0204(3) Uani 1 1 d . . . . .
N3 N 1.00683(12) 0.27833(7) 0.48588(7) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.92466(13) 0.15429(8) 0.47316(8) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.56627(13) 0.35037(8) 0.53201(7) 0.0263(3) Uani 1 1 d . . . . .
N6 N 0.48644(12) 0.22461(7) 0.51586(7) 0.0232(3) Uani 1 1 d . . . . .
N7 N 0.75922(11) 0.39199(7) 1.11457(7) 0.0187(3) Uani 1 1 d . . . . .
N8 N 0.55491(11) 0.30408(7) 1.05752(7) 0.0201(3) Uani 1 1 d . . . . .
C6 C 1.08945(16) 0.15268(10) -0.09382(11) 0.0347(5) Uani 1 1 d . . . . .
H6A H 1.117373 0.190794 -0.095137 0.052 Uiso 1 1 calc GR . . . .
H6B H 1.094316 0.119616 -0.127888 0.052 Uiso 1 1 calc GR . . . .
H6C H 1.127253 0.152006 -0.057936 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.98051(14) 0.14591(9) -0.09457(8) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.91195(15) 0.09016(8) -0.13262(8) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.941502 0.059872 -0.151499 0.027 Uiso 1 1 calc R . . . .
C9 C 0.80679(15) 0.07219(8) -0.14712(8) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.75672(16) 0.01172(9) -0.19805(10) 0.0332(5) Uani 1 1 d . . . . .
H10A H 0.775140 -0.019623 -0.187538 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.778919 0.010939 -0.232177 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.683687 0.004696 -0.207404 0.050 Uiso 1 1 calc GR . . . .
C11 C 1.02714(14) 0.25017(8) -0.03213(8) 0.0223(4) Uani 1 1 d . . . . .
C12 C 1.09234(15) 0.27013(9) 0.02443(9) 0.0265(4) Uani 1 1 d D . . . .
C13 C 1.15753(16) 0.32807(10) 0.05011(10) 0.0326(5) Uani 1 1 d . . . . .
H13 H 1.200562 0.342959 0.088678 0.039 Uiso 1 1 calc R . . . .
C14 C 1.16013(17) 0.36395(10) 0.02007(11) 0.0377(5) Uani 1 1 d . . . . .
H14 H 1.205727 0.402855 0.037763 0.045 Uiso 1 1 calc R . . . .
C15 C 1.09665(18) 0.34331(10) -0.03547(11) 0.0364(5) Uani 1 1 d . . . . .
H15 H 1.099469 0.368289 -0.055711 0.044 Uiso 1 1 calc R . . . .
C16 C 1.02806(15) 0.28633(9) -0.06275(9) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.95651(17) 0.26487(10) -0.12366(10) 0.0325(5) Uani 1 1 d . U . . .
H17 H 0.893896 0.237216 -0.125585 0.039 Uiso 0.821(9) 1 calc R . P A 1
H17A H 0.916987 0.222440 -0.136958 0.039 Uiso 0.179(9) 1 calc R . P A 2
C23 C 0.64455(14) 0.08686(8) -0.14508(8) 0.0231(4) Uani 1 1 d . . . . .
C24 C 0.58024(15) 0.05782(9) -0.12197(9) 0.0275(4) Uani 1 1 d . . . . .
C25 C 0.47668(16) 0.04345(10) -0.14646(11) 0.0363(5) Uani 1 1 d . . . . .
H25 H 0.432118 0.023990 -0.131459 0.044 Uiso 1 1 calc R . . . .
C26 C 0.43815(17) 0.05706(11) -0.19204(12) 0.0431(6) Uani 1 1 d . . . . .
H26 H 0.367560 0.046384 -0.208521 0.052 Uiso 1 1 calc R . . . .
C27 C 0.50188(18) 0.08621(11) -0.21390(11) 0.0406(6) Uani 1 1 d . . . . .
H27 H 0.474354 0.095502 -0.245197 0.049 Uiso 1 1 calc R . . . .
C28 C 0.60609(16) 0.10221(9) -0.19068(9) 0.0302(4) Uani 1 1 d . . . . .
C29 C 0.67394(19) 0.13472(11) -0.21512(10) 0.0393(5) Uani 1 1 d . . . . .
H29 H 0.744659 0.145117 -0.190893 0.047 Uiso 1 1 calc R . . . .
C30 C 0.6675(2) 0.09499(13) -0.27836(13) 0.0521(7) Uani 1 1 d . . . . .
H30A H 0.682118 0.057567 -0.280452 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.716401 0.115926 -0.291649 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.599711 0.086043 -0.303475 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.6502(3) 0.19295(11) -0.21157(11) 0.0531(7) Uani 1 1 d . . . . .
H31A H 0.580610 0.184058 -0.234206 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.695567 0.212697 -0.227595 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.659360 0.219435 -0.170632 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.62132(17) 0.04140(10) -0.07240(10) 0.0331(5) Uani 1 1 d . . . . .
H32 H 0.691434 0.067755 -0.051722 0.040 Uiso 1 1 calc R . . . .
C33 C 0.6269(3) -0.02266(12) -0.09473(14) 0.0610(9) Uani 1 1 d . . . . .
H33A H 0.558942 -0.049848 -0.113637 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.659375 -0.030292 -0.061895 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.666033 -0.029358 -0.123108 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.5622(3) 0.05239(16) -0.02747(14) 0.0602(8) Uani 1 1 d . . . . .
H34A H 0.551349 0.092218 -0.016811 0.090 Uiso 1 1 calc GR . . . .
H34B H 0.599900 0.050044 0.007488 0.090 Uiso 1 1 calc GR . . . .
H34C H 0.497147 0.021995 -0.044162 0.090 Uiso 1 1 calc GR . . . .
C35 C 0.89916(13) 0.06811(8) 0.12326(8) 0.0199(4) Uani 1 1 d . . . . .
C36 C 0.87980(13) 0.10700(8) 0.09788(8) 0.0202(4) Uani 1 1 d . . . . .
C37 C 0.86889(14) 0.09407(8) 0.03975(8) 0.0217(4) Uani 1 1 d . . . . .
C38 C 0.87397(15) 0.03891(9) 0.00189(8) 0.0239(4) Uani 1 1 d . . . . .
C39 C 0.88925(14) -0.00186(8) 0.02416(8) 0.0222(4) Uani 1 1 d . . . . .
C40 C 0.90226(14) 0.01335(8) 0.08310(8) 0.0206(4) Uani 1 1 d . . . . .
C41 C 0.84833(14) 0.11869(8) 0.22626(8) 0.0210(4) Uani 1 1 d . . . . .
C42 C 0.87375(14) 0.14801(8) 0.28696(8) 0.0225(4) Uani 1 1 d . . . . .
C43 C 0.80708(15) 0.16753(9) 0.31735(8) 0.0250(4) Uani 1 1 d . . . . .
C44 C 0.70851(15) 0.15726(10) 0.28779(9) 0.0277(4) Uani 1 1 d . . . . .
C45 C 0.67848(14) 0.12653(9) 0.22808(9) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.74760(14) 0.10804(8) 0.19866(8) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.95087(14) 0.04260(8) 0.21992(8) 0.0212(4) Uani 1 1 d . . . . .
C48 C 1.03534(15) 0.04617(9) 0.26080(8) 0.0243(4) Uani 1 1 d . . . . .
C49 C 1.04190(16) 0.00383(10) 0.28281(9) 0.0283(4) Uani 1 1 d . . . . .
C50 C 0.96137(17) -0.04512(9) 0.26506(9) 0.0291(4) Uani 1 1 d . . . . .
C51 C 0.87494(16) -0.05059(9) 0.22567(9) 0.0265(4) Uani 1 1 d . . . . .
C52 C 0.87182(14) -0.00744(9) 0.20454(8) 0.0229(4) Uani 1 1 d . . . . .
C53 C 1.03876(14) 0.14658(8) 0.21298(8) 0.0219(4) Uani 1 1 d . . . . .
C54 C 1.05685(14) 0.20800(9) 0.24189(8) 0.0235(4) Uani 1 1 d . . . . .
C55 C 1.14577(16) 0.24903(9) 0.25140(9) 0.0284(4) Uani 1 1 d . . . . .
C56 C 1.22248(15) 0.22951(10) 0.23158(9) 0.0304(4) Uani 1 1 d . . . . .
C57 C 1.20869(15) 0.16857(10) 0.20179(9) 0.0290(4) Uani 1 1 d . . . . .
C58 C 1.11861(15) 0.12958(9) 0.19290(9) 0.0244(4) Uani 1 1 d . . . . .
C64 C 1.16655(16) 0.29124(11) 0.45940(10) 0.0349(5) Uani 1 1 d . . . . .
H64A H 1.151443 0.291682 0.420697 0.052 Uiso 1 1 calc GR . . . .
H64B H 1.223320 0.274377 0.464403 0.052 Uiso 1 1 calc GR . . . .
H64C H 1.183783 0.332210 0.489659 0.052 Uiso 1 1 calc GR . . . .
C65 C 1.07480(14) 0.25300(9) 0.46474(8) 0.0259(4) Uani 1 1 d . . . . .
C66 C 1.06950(15) 0.19213(10) 0.44689(9) 0.0275(4) Uani 1 1 d . . . . .
H66 H 1.116072 0.179034 0.426250 0.033 Uiso 1 1 calc R . . . .
C67 C 1.00629(16) 0.14784(9) 0.45480(9) 0.0283(4) Uani 1 1 d . . . . .
C68 C 1.0353(2) 0.08967(11) 0.44148(11) 0.0396(5) Uani 1 1 d . . . . .
H68A H 1.028262 0.076193 0.472192 0.059 Uiso 1 1 calc GR . . . .
H68B H 1.105070 0.096113 0.439990 0.059 Uiso 1 1 calc GR . . . .
H68C H 0.991158 0.059143 0.403653 0.059 Uiso 1 1 calc GR . . . .
C69 C 1.02866(14) 0.34259(9) 0.51119(9) 0.0262(4) Uani 1 1 d . . . . .
C70 C 1.01347(17) 0.37288(10) 0.47556(10) 0.0320(5) Uani 1 1 d . . . . .
C71 C 1.0348(2) 0.43523(11) 0.50273(11) 0.0423(6) Uani 1 1 d . . . . .
H71 H 1.024588 0.456800 0.479504 0.051 Uiso 1 1 calc R . . . .
C72 C 1.0709(2) 0.46611(11) 0.56324(12) 0.0471(6) Uani 1 1 d . . . . .
H72 H 1.086375 0.508551 0.580891 0.057 Uiso 1 1 calc R . . . .
C73 C 1.08414(18) 0.43592(11) 0.59734(10) 0.0393(5) Uani 1 1 d . . . . .
H73 H 1.108320 0.457714 0.638634 0.047 Uiso 1 1 calc R . . . .
C74 C 1.06292(15) 0.37351(10) 0.57290(9) 0.0299(4) Uani 1 1 d . . . . .
C75 C 1.07829(16) 0.34049(10) 0.61125(9) 0.0331(5) Uani 1 1 d . . . . .
H75 H 1.020831 0.303473 0.594260 0.040 Uiso 1 1 calc R . . . .
C76 C 1.17486(19) 0.32067(13) 0.61136(10) 0.0445(6) Uani 1 1 d . . . . .
H76A H 1.169716 0.292094 0.571833 0.067 Uiso 1 1 calc GR . . . .
H76B H 1.184425 0.301580 0.638360 0.067 Uiso 1 1 calc GR . . . .
H76C H 1.232189 0.355656 0.623965 0.067 Uiso 1 1 calc GR . . . .
C77 C 1.07941(19) 0.37613(12) 0.67470(10) 0.0422(6) Uani 1 1 d . . . . .
H77A H 1.140442 0.409685 0.694428 0.063 Uiso 1 1 calc GR . . . .
H77B H 1.078157 0.349966 0.695159 0.063 Uiso 1 1 calc GR . . . .
H77C H 1.020331 0.391520 0.675022 0.063 Uiso 1 1 calc GR . . . .
C78 C 0.97794(17) 0.34082(10) 0.40908(10) 0.0324(5) Uani 1 1 d . . . . .
H78 H 0.983364 0.298953 0.397694 0.039 Uiso 1 1 calc R . . . .
C79 C 0.86819(18) 0.33727(11) 0.38479(11) 0.0390(5) Uani 1 1 d . . . . .
H79A H 0.825460 0.314373 0.399568 0.059 Uiso 1 1 calc GR . . . .
H79B H 0.848859 0.317384 0.341969 0.059 Uiso 1 1 calc GR . . . .
H79C H 0.859915 0.377775 0.397271 0.059 Uiso 1 1 calc GR . . . .
C80 C 1.04374(19) 0.37028(11) 0.38115(10) 0.0383(5) Uani 1 1 d . . . . .
H80A H 1.032370 0.409272 0.386781 0.057 Uiso 1 1 calc GR . . . .
H80B H 1.026683 0.344683 0.339209 0.057 Uiso 1 1 calc GR . . . .
H80C H 1.114484 0.375823 0.399497 0.057 Uiso 1 1 calc GR . . . .
C93 C 0.44591(19) 0.41000(10) 0.55748(10) 0.0362(5) Uani 1 1 d . . . . .
H93A H 0.503989 0.445160 0.572888 0.054 Uiso 1 1 calc GR . . . .
H93B H 0.406261 0.414852 0.585543 0.054 Uiso 1 1 calc GR . . . .
H93C H 0.404274 0.405889 0.520242 0.054 Uiso 1 1 calc GR . . . .
C94 C 0.48190(15) 0.35431(9) 0.54783(8) 0.0273(4) Uani 1 1 d . . . . .
C95 C 0.41950(15) 0.30888(9) 0.55481(8) 0.0264(4) Uani 1 1 d . . . . .
H95 H 0.371544 0.320857 0.574770 0.032 Uiso 1 1 calc R . . . .
C96 C 0.41676(14) 0.24824(9) 0.53686(8) 0.0252(4) Uani 1 1 d . . . . .
C97 C 0.32660(16) 0.20885(10) 0.54197(10) 0.0331(5) Uani 1 1 d . . . . .
H97A H 0.310836 0.168003 0.511706 0.050 Uiso 1 1 calc GR . . . .
H97B H 0.268684 0.224770 0.536827 0.050 Uiso 1 1 calc GR . . . .
H97C H 0.342227 0.208421 0.580662 0.050 Uiso 1 1 calc GR . . . .
C98 C 0.61386(17) 0.39566(10) 0.51651(10) 0.0321(5) Uani 1 1 d . . . . .
C99 C 0.5745(2) 0.39367(13) 0.46092(12) 0.0471(6) Uani 1 1 d . . . . .
C100 C 0.6230(3) 0.43773(16) 0.44651(15) 0.0618(8) Uani 1 1 d . . . . .
H100 H 0.596883 0.437131 0.409265 0.074 Uiso 1 1 calc R . . . .
C101 C 0.7076(3) 0.48195(15) 0.48501(16) 0.0621(8) Uani 1 1 d . . . . .
H101 H 0.739158 0.511753 0.474531 0.074 Uiso 1 1 calc R . . . .
C102 C 0.7465(2) 0.48281(12) 0.53911(14) 0.0505(7) Uani 1 1 d . . . . .
H102 H 0.805780 0.513025 0.565246 0.061 Uiso 1 1 calc R . . . .
C103 C 0.70057(18) 0.44016(10) 0.55625(11) 0.0358(5) Uani 1 1 d D . . . .
C110 C 0.46762(14) 0.16056(9) 0.48958(9) 0.0261(4) Uani 1 1 d . . . . .
C111 C 0.43515(16) 0.13061(10) 0.42800(9) 0.0309(5) Uani 1 1 d . . . . .
C112 C 0.4206(2) 0.06871(11) 0.40254(11) 0.0430(6) Uani 1 1 d . . . . .
H112 H 0.397843 0.047466 0.361162 0.052 Uiso 1 1 calc R . . . .
C113 C 0.4386(3) 0.03816(11) 0.43620(13) 0.0525(7) Uani 1 1 d . . . . .
H113 H 0.428554 -0.003896 0.417930 0.063 Uiso 1 1 calc R . . . .
C114 C 0.4714(2) 0.06796(11) 0.49661(12) 0.0457(6) Uani 1 1 d . . . . .
H114 H 0.483843 0.046153 0.519358 0.055 Uiso 1 1 calc R . . . .
C115 C 0.48624(17) 0.12984(10) 0.52450(10) 0.0321(5) Uani 1 1 d . . . . .
C116 C 0.52105(17) 0.16082(10) 0.59118(10) 0.0322(5) Uani 1 1 d . . . . .
H116 H 0.515587 0.202737 0.603255 0.039 Uiso 1 1 calc R . . . .
C117 C 0.63092(19) 0.16420(12) 0.61481(11) 0.0402(5) Uani 1 1 d . . . . .
H11A H 0.638688 0.123614 0.603065 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.651527 0.185062 0.657588 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.673001 0.186074 0.598911 0.060 Uiso 1 1 calc GR . . . .
C118 C 0.45568(18) 0.13062(10) 0.61853(10) 0.0364(5) Uani 1 1 d . . . . .
H11D H 0.385070 0.126744 0.601583 0.055 Uiso 1 1 calc GR . . . .
H11E H 0.474785 0.154823 0.660856 0.055 Uiso 1 1 calc GR . . . .
H11F H 0.464988 0.090810 0.610788 0.055 Uiso 1 1 calc GR . . . .
C119 C 0.41471(16) 0.16407(10) 0.39027(9) 0.0325(5) Uani 1 1 d . . . . .
H119 H 0.468726 0.202765 0.408121 0.039 Uiso 1 1 calc R . . . .
C120 C 0.41670(19) 0.13083(12) 0.32710(10) 0.0420(6) Uani 1 1 d . . . . .
H12A H 0.478204 0.117899 0.327091 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.415046 0.157580 0.307325 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.358132 0.095751 0.306478 0.063 Uiso 1 1 calc GR . . . .
C121 C 0.31450(19) 0.17913(13) 0.38989(11) 0.0462(6) Uani 1 1 d . . . . .
H12D H 0.260271 0.142128 0.375174 0.069 Uiso 1 1 calc GR . . . .
H12E H 0.302624 0.199785 0.364492 0.069 Uiso 1 1 calc GR . . . .
H12F H 0.316334 0.205138 0.429747 0.069 Uiso 1 1 calc GR . . . .
C122 C 0.64037(14) 0.38256(8) 0.77516(8) 0.0214(4) Uani 1 1 d . . . . .
C123 C 0.61418(14) 0.35229(9) 0.71436(8) 0.0229(4) Uani 1 1 d . . . . .
C124 C 0.68173(15) 0.33529(9) 0.68375(8) 0.0242(4) Uani 1 1 d . . . . .
C125 C 0.78197(15) 0.34950(9) 0.71258(9) 0.0273(4) Uani 1 1 d . . . . .
C126 C 0.81249(15) 0.38093(9) 0.77213(9) 0.0260(4) Uani 1 1 d . . . . .
C127 C 0.74259(15) 0.39616(9) 0.80208(8) 0.0233(4) Uani 1 1 d . . . . .
C128 C 0.59071(14) 0.43186(8) 0.87818(8) 0.0209(4) Uani 1 1 d . . . . .
C129 C 0.61493(13) 0.39387(8) 0.90348(8) 0.0205(4) Uani 1 1 d . . . . .
C130 C 0.63355(14) 0.40807(8) 0.96236(8) 0.0213(4) Uani 1 1 d . . . . .
C131 C 0.63119(14) 0.46351(9) 1.00072(8) 0.0229(4) Uani 1 1 d . . . . .
C132 C 0.60961(14) 0.50326(8) 0.97812(8) 0.0224(4) Uani 1 1 d . . . . .
C133 C 0.58879(14) 0.48681(8) 0.91854(8) 0.0207(4) Uani 1 1 d . . . . .
C134 C 0.45105(14) 0.35196(9) 0.78866(8) 0.0231(4) Uani 1 1 d . . . . .
C135 C 0.36974(15) 0.36745(9) 0.80777(9) 0.0269(4) Uani 1 1 d . . . . .
C136 C 0.28055(16) 0.32753(11) 0.79837(10) 0.0323(5) Uani 1 1 d . . . . .
C137 C 0.26919(16) 0.26702(10) 0.76888(10) 0.0327(5) Uani 1 1 d . . . . .
C138 C 0.34746(16) 0.24863(9) 0.74970(9) 0.0293(4) Uani 1 1 d . . . . .
C139 C 0.43543(15) 0.29062(9) 0.76013(8) 0.0249(4) Uani 1 1 d . . . . .
C140 C 0.53528(15) 0.45708(9) 0.78181(8) 0.0233(4) Uani 1 1 d . . . . .
C141 C 0.61328(15) 0.50753(9) 0.79740(8) 0.0241(4) Uani 1 1 d . . . . .
C142 C 0.60899(17) 0.55058(9) 0.77619(9) 0.0286(4) Uani 1 1 d . . . . .
C143 C 0.52178(18) 0.54444(10) 0.73672(9) 0.0319(5) Uani 1 1 d . . . . .
C144 C 0.44210(17) 0.49511(10) 0.71901(9) 0.0313(5) Uani 1 1 d . . . . .
C145 C 0.45027(15) 0.45266(9) 0.74095(8) 0.0265(4) Uani 1 1 d . . . . .
C146 C 0.75681(15) 0.48763(9) 1.18969(9) 0.0273(4) Uani 1 1 d . . . . .
H14A H 0.827997 0.491305 1.204808 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.725216 0.495323 1.221600 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.750561 0.516798 1.173147 0.041 Uiso 1 1 calc GR . . . .
C147 C 0.70540(14) 0.42517(8) 1.14269(8) 0.0202(4) Uani 1 1 d . . . . .
C148 C 0.60062(15) 0.40663(8) 1.13088(8) 0.0225(4) Uani 1 1 d . . . . .
H148 H 0.571335 0.436914 1.150102 0.027 Uiso 1 1 calc R . . . .
C149 C 0.53226(14) 0.35008(9) 1.09494(8) 0.0228(4) Uani 1 1 d . . . . .
C150 C 0.42815(16) 0.34220(10) 1.10233(11) 0.0354(5) Uani 1 1 d . . . . .
H15D H 0.395808 0.299549 1.089267 0.053 Uiso 0.189(11) 1 calc GR . P B 2
H15E H 0.388663 0.358072 1.078883 0.053 Uiso 0.189(11) 1 calc GR . P B 2
H15F H 0.432179 0.363837 1.143642 0.053 Uiso 0.189(11) 1 calc GR . P B 2
H15A H 0.411112 0.380350 1.112372 0.053 Uiso 0.811(11) 1 calc GR . P B 1
H15B H 0.425603 0.329117 1.133714 0.053 Uiso 0.811(11) 1 calc GR . P B 1
H15C H 0.379935 0.311990 1.065706 0.053 Uiso 0.811(11) 1 calc GR . P B 1
C151 C 0.86669(14) 0.40988(8) 1.13842(8) 0.0209(4) Uani 1 1 d . . . . .
C152 C 0.92852(15) 0.43998(9) 1.11515(9) 0.0256(4) Uani 1 1 d . . . . .
C153 C 1.03281(16) 0.45384(10) 1.13732(10) 0.0343(5) Uani 1 1 d . . . . .
H153 H 1.075485 0.474025 1.121961 0.041 Uiso 1 1 calc R . . . .
C154 C 1.07435(16) 0.43867(11) 1.18097(11) 0.0397(6) Uani 1 1 d . . . . .
H154 H 1.145256 0.448899 1.195899 0.048 Uiso 1 1 calc R . . . .
C155 C 1.01320(18) 0.40854(10) 1.20321(11) 0.0387(5) Uani 1 1 d . . . . .
H155 H 1.042721 0.398107 1.233246 0.046 Uiso 1 1 calc R . . . .
C156 C 0.90857(16) 0.39317(9) 1.18219(9) 0.0286(4) Uani 1 1 d . . . . .
C157 C 0.84341(18) 0.35993(11) 1.20698(10) 0.0380(5) Uani 1 1 d . . . . .
H157 H 0.774165 0.342724 1.179369 0.046 Uiso 1 1 calc R . . . .
C158 C 0.8367(3) 0.40197(14) 1.26658(15) 0.0576(8) Uani 1 1 d . . . . .
H15G H 0.903254 0.417775 1.295001 0.086 Uiso 1 1 calc GR . . . .
H15H H 0.789734 0.379823 1.279927 0.086 Uiso 1 1 calc GR . . . .
H15I H 0.812961 0.435191 1.262890 0.086 Uiso 1 1 calc GR . . . .
C159 C 0.8808(2) 0.30806(11) 1.21314(11) 0.0466(6) Uani 1 1 d . . . . .
H15J H 0.892542 0.283586 1.176354 0.070 Uiso 1 1 calc GR . . . .
H15K H 0.830221 0.283323 1.222241 0.070 Uiso 1 1 calc GR . . . .
H15L H 0.943672 0.324170 1.244744 0.070 Uiso 1 1 calc GR . . . .
C160 C 0.88474(16) 0.45749(10) 1.06710(10) 0.0315(5) Uani 1 1 d . . . . .
H160 H 0.810723 0.438186 1.053135 0.038 Uiso 1 1 calc R . . . .
C161 C 0.9261(3) 0.43507(13) 1.01449(13) 0.0550(7) Uani 1 1 d . . . . .
H16A H 0.997555 0.455945 1.025868 0.082 Uiso 1 1 calc GR . . . .
H16B H 0.889556 0.442958 0.982849 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.917615 0.391933 1.001020 0.082 Uiso 1 1 calc GR . . . .
C162 C 0.9001(2) 0.52444(12) 1.08806(12) 0.0473(6) Uani 1 1 d . . . . .
H16D H 0.871511 0.539043 1.120854 0.071 Uiso 1 1 calc GR . . . .
H16E H 0.866746 0.532866 1.056010 0.071 Uiso 1 1 calc GR . . . .
H16F H 0.972137 0.544675 1.100870 0.071 Uiso 1 1 calc GR . . . .
C163 C 0.48327(14) 0.24586(8) 1.03140(9) 0.0227(4) Uani 1 1 d . . . . .
C164 C 0.47786(15) 0.21160(9) 1.06398(10) 0.0288(4) Uani 1 1 d . . . . .
C165 C 0.41045(17) 0.15438(10) 1.03703(12) 0.0365(5) Uani 1 1 d . . . . .
H165 H 0.404908 0.130811 1.058576 0.044 Uiso 1 1 calc R . . . .
C166 C 0.35180(17) 0.13134(10) 0.97991(12) 0.0388(5) Uani 1 1 d . . . . .
H166 H 0.306549 0.092342 0.962502 0.047 Uiso 1 1 calc R . . . .
C167 C 0.35909(17) 0.16514(10) 0.94815(10) 0.0353(5) Uani 1 1 d . . . . .
H167 H 0.319282 0.148869 0.908654 0.042 Uiso 1 1 calc R . . . .
C168 C 0.42414(16) 0.22296(9) 0.97318(9) 0.0304(4) Uani 1 1 d D U . . .
C172 C 0.54371(17) 0.23429(10) 1.12661(11) 0.0351(5) Uani 1 1 d . U . . .
H172 H 0.579099 0.277492 1.140069 0.042 Uiso 0.811(11) 1 calc R . P B 1
H17B H 0.604644 0.264152 1.129846 0.042 Uiso 0.189(11) 1 calc R . P B 2
B1 B 0.93382(16) 0.09374(9) 0.19550(9) 0.0204(4) Uani 1 1 d . . . . .
B2 B 0.55405(16) 0.40578(10) 0.80608(9) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.7717(3) 0.27398(15) -0.03515(16) 0.0229(8) Uani 0.815(8) 1 d . U P C 1
H1 H 0.785823 0.293903 -0.059031 0.028 Uiso 0.815(8) 1 calc R . P C 1
C2 C 0.8360(3) 0.28371(13) 0.01909(18) 0.0213(8) Uani 0.815(8) 1 d . U P C 1
H2 H 0.900754 0.311301 0.038092 0.026 Uiso 0.815(8) 1 calc R . P C 1
C3 C 0.7860(3) 0.24468(18) 0.03990(15) 0.0214(8) Uani 0.815(8) 1 d . U P C 1
H3 H 0.811783 0.241660 0.075389 0.026 Uiso 0.815(8) 1 calc R . P C 1
C4 C 0.6916(3) 0.21116(13) -0.00116(19) 0.0229(8) Uani 0.815(8) 1 d . U P C 1
H4 H 0.642844 0.181693 0.001853 0.028 Uiso 0.815(8) 1 calc R . P C 1
C5 C 0.6823(3) 0.22924(17) -0.04758(15) 0.0239(8) Uani 0.815(8) 1 d . U P C 1
H5 H 0.626146 0.214105 -0.081158 0.029 Uiso 0.815(8) 1 calc R . P C 1
C18 C 0.9261(3) 0.31487(15) -0.13598(16) 0.0400(9) Uani 0.821(9) 1 d . U P A 1
H18A H 0.903486 0.339302 -0.103621 0.060 Uiso 0.821(9) 1 calc GR . P A 1
H18B H 0.871348 0.297780 -0.172362 0.060 Uiso 0.821(9) 1 calc GR . P A 1
H18C H 0.983720 0.339911 -0.139955 0.060 Uiso 0.821(9) 1 calc GR . P A 1
C19 C 0.9973(3) 0.22944(19) -0.17184(14) 0.0470(11) Uani 0.821(9) 1 d . . P A 1
H19A H 1.062798 0.253613 -0.168652 0.071 Uiso 0.821(9) 1 calc GR . P A 1
H19B H 0.950686 0.219013 -0.209948 0.071 Uiso 0.821(9) 1 calc GR . P A 1
H19C H 1.004799 0.192754 -0.168120 0.071 Uiso 0.821(9) 1 calc GR . P A 1
C20 C 1.0952(3) 0.22986(18) 0.05692(15) 0.0257(9) Uani 0.881(10) 1 d D . P D 1
H20 H 1.047739 0.189610 0.030403 0.031 Uiso 0.881(10) 1 calc R . P D 1
C21 C 1.0600(3) 0.2553(2) 0.11176(17) 0.0373(9) Uani 0.881(10) 1 d D . P D 1
H21A H 1.106190 0.294546 0.138708 0.056 Uiso 0.881(10) 1 calc GR . P D 1
H21B H 1.058793 0.228052 0.131022 0.056 Uiso 0.881(10) 1 calc GR . P D 1
H21C H 0.992345 0.259625 0.100605 0.056 Uiso 0.881(10) 1 calc GR . P D 1
C22 C 1.2000(3) 0.22148(14) 0.07492(14) 0.0323(8) Uani 0.881(10) 1 d D . P D 1
H22A H 1.226437 0.209546 0.040935 0.048 Uiso 0.881(10) 1 calc GR . P D 1
H22B H 1.195092 0.190343 0.089514 0.048 Uiso 0.881(10) 1 calc GR . P D 1
H22C H 1.245207 0.259231 0.105759 0.048 Uiso 0.881(10) 1 calc GR . P D 1
C59 C 0.6948(3) 0.2297(3) 0.45609(17) 0.0307(12) Uani 0.774(10) 1 d . U P E 1
H59 H 0.652220 0.209955 0.417092 0.037 Uiso 0.774(10) 1 calc R . P E 1
C60 C 0.7518(4) 0.2909(3) 0.4847(3) 0.0327(12) Uani 0.774(10) 1 d . U P E 1
H60 H 0.754090 0.319214 0.468277 0.039 Uiso 0.774(10) 1 calc R . P E 1
C61 C 0.8041(3) 0.30182(19) 0.5417(2) 0.0295(10) Uani 0.774(10) 1 d . U P E 1
H61 H 0.848053 0.339028 0.570373 0.035 Uiso 0.774(10) 1 calc R . P E 1
C62 C 0.7806(3) 0.2486(2) 0.5491(2) 0.0257(10) Uani 0.774(10) 1 d . U P E 1
H62 H 0.805783 0.243715 0.583562 0.031 Uiso 0.774(10) 1 calc R . P E 1
C63 C 0.7125(4) 0.2033(3) 0.4958(3) 0.0289(15) Uani 0.774(10) 1 d . U P E 1
H63 H 0.684192 0.162873 0.488400 0.035 Uiso 0.774(10) 1 calc R . P E 1
C82 C 0.9019(5) 0.1216(3) 0.5503(2) 0.0440(13) Uani 0.661(6) 1 d . U P F 1
C83 C 0.8503(4) 0.0804(2) 0.5671(2) 0.0479(13) Uani 0.661(6) 1 d . U P F 1
H83 H 0.868270 0.086723 0.606919 0.058 Uiso 0.661(6) 1 calc R . P F 1
C84 C 0.7742(5) 0.0311(2) 0.5272(3) 0.0502(14) Uani 0.661(6) 1 d . U P F 1
H84 H 0.742401 0.002442 0.538909 0.060 Uiso 0.661(6) 1 calc R . P F 1
C85 C 0.7446(5) 0.0237(3) 0.4699(3) 0.0453(15) Uani 0.661(6) 1 d . U P F 1
H85 H 0.687674 -0.008273 0.443455 0.054 Uiso 0.661(6) 1 calc R . P F 1
C87 C 0.7680(7) 0.0470(4) 0.3837(3) 0.0370(16) Uani 0.661(6) 1 d D . P F 1
H87 H 0.818109 0.075256 0.376457 0.044 Uiso 0.661(6) 1 calc R . P F 1
C88 C 0.7680(3) -0.01676(16) 0.34741(17) 0.0399(10) Uani 0.661(6) 1 d D . P F 1
H88A H 0.833111 -0.022802 0.361380 0.060 Uiso 0.661(6) 1 calc GR . P F 1
H88B H 0.756263 -0.023714 0.306246 0.060 Uiso 0.661(6) 1 calc GR . P F 1
H88C H 0.714708 -0.044882 0.351254 0.060 Uiso 0.661(6) 1 calc GR . P F 1
C89 C 0.6645(5) 0.0556(3) 0.3658(4) 0.0449(17) Uani 0.661(6) 1 d D . P F 1
H89A H 0.615277 0.029247 0.374170 0.067 Uiso 0.661(6) 1 calc GR . P F 1
H89B H 0.645424 0.045660 0.323828 0.067 Uiso 0.661(6) 1 calc GR . P F 1
H89C H 0.666123 0.097337 0.387863 0.067 Uiso 0.661(6) 1 calc GR . P F 1
C90 C 0.9861(4) 0.1749(2) 0.5959(2) 0.0384(11) Uani 0.661(6) 1 d D U P F 1
H90 H 0.995288 0.206427 0.580829 0.046 Uiso 0.661(6) 1 calc R . P F 1
C91 C 1.0868(4) 0.1573(3) 0.6048(2) 0.0511(13) Uani 0.661(6) 1 d D U P F 1
H91A H 1.079407 0.125712 0.618782 0.077 Uiso 0.661(6) 1 calc GR . P F 1
H91B H 1.140602 0.192454 0.633733 0.077 Uiso 0.661(6) 1 calc GR . P F 1
H91C H 1.103387 0.142790 0.567564 0.077 Uiso 0.661(6) 1 calc GR . P F 1
C92 C 0.9637(7) 0.2025(4) 0.6559(4) 0.0539(18) Uani 0.661(6) 1 d D U P F 1
H92A H 0.896766 0.208903 0.649644 0.081 Uiso 0.661(6) 1 calc GR . P F 1
H92B H 1.014010 0.240918 0.680816 0.081 Uiso 0.661(6) 1 calc GR . P F 1
H92C H 0.966298 0.175184 0.674942 0.081 Uiso 0.661(6) 1 calc GR . P F 1
C104 C 0.7437(4) 0.4413(3) 0.61609(17) 0.0330(9) Uani 0.825(7) 1 d D U P G 1
H104 H 0.730358 0.398800 0.610891 0.040 Uiso 0.825(7) 1 calc R . P G 1
C105 C 0.8576(3) 0.4691(2) 0.6404(2) 0.0435(11) Uani 0.825(7) 1 d D U P G 1
H10D H 0.890089 0.450539 0.610567 0.065 Uiso 0.825(7) 1 calc GR . P G 1
H10E H 0.882336 0.462170 0.675075 0.065 Uiso 0.825(7) 1 calc GR . P G 1
H10F H 0.873077 0.512194 0.651175 0.065 Uiso 0.825(7) 1 calc GR . P G 1
C106 C 0.6925(2) 0.47284(14) 0.66142(13) 0.0400(9) Uani 0.825(7) 1 d D U P G 1
H10G H 0.698905 0.513846 0.665219 0.060 Uiso 0.825(7) 1 calc GR . P G 1
H10H H 0.724600 0.473830 0.699291 0.060 Uiso 0.825(7) 1 calc GR . P G 1
H10I H 0.621296 0.451007 0.648779 0.060 Uiso 0.825(7) 1 calc GR . P G 1
C107 C 0.4803(4) 0.3460(2) 0.41678(19) 0.0451(12) Uani 0.854(15) 1 d D U P H 1
H107 H 0.451568 0.321251 0.435928 0.054 Uiso 0.854(15) 1 calc R . P H 1
C108 C 0.5113(4) 0.30503(19) 0.3650(2) 0.0536(13) Uani 0.854(15) 1 d D U P H 1
H10J H 0.540151 0.328614 0.345841 0.080 Uiso 0.854(15) 1 calc GR . P H 1
H10K H 0.452121 0.272993 0.336764 0.080 Uiso 0.854(15) 1 calc GR . P H 1
H10L H 0.561239 0.287486 0.379376 0.080 Uiso 0.854(15) 1 calc GR . P H 1
C109 C 0.3977(4) 0.3711(3) 0.3934(2) 0.0595(12) Uani 0.854(15) 1 d D U P H 1
H10M H 0.380196 0.398665 0.426314 0.089 Uiso 0.854(15) 1 calc GR . P H 1
H10N H 0.338109 0.338024 0.367612 0.089 Uiso 0.854(15) 1 calc GR . P H 1
H10O H 0.422617 0.392498 0.371434 0.089 Uiso 0.854(15) 1 calc GR . P H 1
C169 C 0.4375(5) 0.2571(3) 0.9363(2) 0.0254(11) Uani 0.687(11) 1 d D U P I 1
H169 H 0.508455 0.282636 0.951160 0.031 Uiso 0.687(11) 1 calc R . P I 1
C170 C 0.4166(4) 0.2176(2) 0.87181(19) 0.0334(11) Uani 0.687(11) 1 d D . P I 1
H17C H 0.450636 0.186010 0.867204 0.050 Uiso 0.687(11) 1 calc GR . P I 1
H17D H 0.441524 0.241824 0.852245 0.050 Uiso 0.687(11) 1 calc GR . P I 1
H17E H 0.344103 0.199459 0.854282 0.050 Uiso 0.687(11) 1 calc GR . P I 1
C171 C 0.3680(5) 0.2987(2) 0.94582(19) 0.0390(13) Uani 0.687(11) 1 d D . P I 1
H17F H 0.298357 0.274606 0.934412 0.058 Uiso 0.687(11) 1 calc GR . P I 1
H17G H 0.374040 0.321125 0.921890 0.058 Uiso 0.687(11) 1 calc GR . P I 1
H17H H 0.387454 0.326657 0.987187 0.058 Uiso 0.687(11) 1 calc GR . P I 1
C173 C 0.4815(3) 0.2296(2) 1.16946(16) 0.0433(10) Uani 0.811(11) 1 d . . P B 1
H17I H 0.428261 0.249457 1.166161 0.065 Uiso 0.811(11) 1 calc GR . P B 1
H17J H 0.525585 0.249052 1.209633 0.065 Uiso 0.811(11) 1 calc GR . P B 1
H17K H 0.451391 0.187360 1.159565 0.065 Uiso 0.811(11) 1 calc GR . P B 1
C174 C 0.6228(3) 0.2012(2) 1.13069(16) 0.0395(10) Uani 0.811(11) 1 d . U P B 1
H17L H 0.590192 0.158174 1.114462 0.059 Uiso 0.811(11) 1 calc GR . P B 1
H17M H 0.660451 0.215321 1.171765 0.059 Uiso 0.811(11) 1 calc GR . P B 1
H17N H 0.668851 0.208749 1.108492 0.059 Uiso 0.811(11) 1 calc GR . P B 1
C175 C 0.8120(12) 0.2874(6) -0.0011(8) 0.020(3) Uani 0.185(8) 1 d . U P C 2
H175 H 0.862015 0.317156 -0.002949 0.024 Uiso 0.185(8) 1 calc R . P C 2
C176 C 0.8178(12) 0.2676(8) 0.0446(7) 0.021(3) Uani 0.185(8) 1 d . U P C 2
H176 H 0.872770 0.282056 0.078645 0.025 Uiso 0.185(8) 1 calc R . P C 2
C177 C 0.7321(14) 0.2250(6) 0.0314(8) 0.027(3) Uani 0.185(8) 1 d . U P C 2
H177 H 0.716444 0.204422 0.054576 0.032 Uiso 0.185(8) 1 calc R . P C 2
C178 C 0.6699(11) 0.2164(6) -0.0228(8) 0.020(3) Uani 0.185(8) 1 d . U P C 2
H178 H 0.605117 0.188960 -0.042640 0.024 Uiso 0.185(8) 1 calc R . P C 2
C179 C 0.7205(15) 0.2553(8) -0.0422(6) 0.022(3) Uani 0.185(8) 1 d . U P C 2
H179 H 0.696082 0.259044 -0.077489 0.026 Uiso 0.185(8) 1 calc R . P C 2
C180 C 1.0212(15) 0.2686(9) -0.1700(8) 0.057(5) Uani 0.179(9) 1 d . . P A 2
H18D H 1.049534 0.310681 -0.161564 0.086 Uiso 0.179(9) 1 calc GR . P A 2
H18E H 0.976767 0.247649 -0.210031 0.086 Uiso 0.179(9) 1 calc GR . P A 2
H18F H 1.075630 0.249864 -0.165782 0.086 Uiso 0.179(9) 1 calc GR . P A 2
C181 C 0.8839(17) 0.3030(10) -0.1285(8) 0.047(4) Uani 0.179(9) 1 d . U P A 2
H18G H 0.830922 0.294707 -0.110538 0.070 Uiso 0.179(9) 1 calc GR . P A 2
H18H H 0.853663 0.292932 -0.169807 0.070 Uiso 0.179(9) 1 calc GR . P A 2
H18I H 0.920777 0.345490 -0.108206 0.070 Uiso 0.179(9) 1 calc GR . P A 2
C182 C 1.068(2) 0.2414(10) 0.0652(9) 0.029(6) Uani 0.119(10) 1 d D . P D 2
H182 H 0.996814 0.215911 0.049475 0.034 Uiso 0.119(10) 1 calc R . P D 2
C183 C 1.090(2) 0.2826(13) 0.1292(10) 0.049(8) Uani 0.119(10) 1 d D . P D 2
H18J H 1.161858 0.302063 0.145909 0.074 Uiso 0.119(10) 1 calc GR . P D 2
H18K H 1.067558 0.259283 0.150222 0.074 Uiso 0.119(10) 1 calc GR . P D 2
H18L H 1.053364 0.313140 0.132980 0.074 Uiso 0.119(10) 1 calc GR . P D 2
C184 C 1.139(2) 0.2023(10) 0.0527(11) 0.039(7) Uani 0.119(10) 1 d D . P D 2
H18M H 1.107950 0.167607 0.015035 0.058 Uiso 0.119(10) 1 calc GR . P D 2
H18N H 1.154077 0.188661 0.083771 0.058 Uiso 0.119(10) 1 calc GR . P D 2
H18O H 1.201812 0.225605 0.051378 0.058 Uiso 0.119(10) 1 calc GR . P D 2
C185 C 0.6898(13) 0.2026(8) 0.4585(10) 0.036(4) Uani 0.226(10) 1 d . U P E 2
H185 H 0.645450 0.166234 0.428452 0.043 Uiso 0.226(10) 1 calc R . P E 2
C186 C 0.7186(11) 0.2568(9) 0.4544(8) 0.027(3) Uani 0.226(10) 1 d . U P E 2
H186 H 0.697194 0.264095 0.420837 0.033 Uiso 0.226(10) 1 calc R . P E 2
C187 C 0.7852(13) 0.2991(8) 0.5087(10) 0.034(4) Uani 0.226(10) 1 d . U P E 2
H187 H 0.815181 0.339978 0.518575 0.041 Uiso 0.226(10) 1 calc R . P E 2
C188 C 0.7991(14) 0.2702(11) 0.5451(7) 0.036(4) Uani 0.226(10) 1 d . U P E 2
H188 H 0.842288 0.287020 0.583817 0.043 Uiso 0.226(10) 1 calc R . P E 2
C189 C 0.7376(19) 0.2116(11) 0.5140(11) 0.036(5) Uani 0.226(10) 1 d . U P E 2
H189 H 0.729929 0.182296 0.529134 0.044 Uiso 0.226(10) 1 calc R . P E 2
C192 C 0.7975(7) 0.0175(3) 0.5177(3) 0.084(5) Uani 0.339(6) 1 d . U P F 2
H192 H 0.770745 -0.014150 0.527276 0.101 Uiso 0.339(6) 1 calc R . P F 2
C191 C 0.8774(7) 0.0655(3) 0.5582(2) 0.076(4) Uani 0.339(6) 1 d G U P F 2
H191 H 0.905277 0.066677 0.595440 0.091 Uiso 0.339(6) 1 calc R . P F 2
C190 C 0.9165(4) 0.1117(2) 0.54409(13) 0.068(6) Uani 0.339(6) 1 d G U P F 2
C81 C 0.87565(15) 0.10999(8) 0.48953(9) 0.0350(5) Uani 1 1 d G . . . .
C86 C 0.79574(15) 0.06198(9) 0.44904(9) 0.0391(5) Uani 1 1 d DG . . . .
C193 C 0.7566(4) 0.01571(17) 0.4631(2) 0.060(6) Uani 0.339(6) 1 d G U P F 2
H193 H 0.702027 -0.017100 0.435432 0.072 Uiso 0.339(6) 1 calc R . P F 2
C194 C 0.7489(11) 0.0591(9) 0.3880(5) 0.049(5) Uani 0.339(6) 1 d D . P F 2
H194 H 0.766396 0.102130 0.394750 0.059 Uiso 0.339(6) 1 calc R . P F 2
C195 C 0.7972(7) 0.0309(4) 0.3410(4) 0.058(3) Uani 0.339(6) 1 d D . P F 2
H19D H 0.868867 0.051856 0.353997 0.086 Uiso 0.339(6) 1 calc GR . P F 2
H19E H 0.765159 0.033761 0.305085 0.086 Uiso 0.339(6) 1 calc GR . P F 2
H19F H 0.788855 -0.011324 0.333292 0.086 Uiso 0.339(6) 1 calc GR . P F 2
C196 C 0.6354(12) 0.0387(8) 0.3617(11) 0.060(5) Uani 0.339(6) 1 d D . P F 2
H19G H 0.611430 -0.004751 0.348554 0.090 Uiso 0.339(6) 1 calc GR . P F 2
H19H H 0.618128 0.048750 0.328346 0.090 Uiso 0.339(6) 1 calc GR . P F 2
H19I H 0.603627 0.058807 0.391322 0.090 Uiso 0.339(6) 1 calc GR . P F 2
C197 C 1.0200(11) 0.1573(6) 0.5857(6) 0.062(3) Uani 0.339(6) 1 d D U P F 2
H197 H 1.047025 0.181753 0.565925 0.074 Uiso 0.339(6) 1 calc R . P F 2
C198 C 1.1043(12) 0.1326(7) 0.6094(6) 0.084(5) Uani 0.339(6) 1 d D U P F 2
H19J H 1.079337 0.109994 0.630374 0.126 Uiso 0.339(6) 1 calc GR . P F 2
H19K H 1.162760 0.166001 0.636034 0.126 Uiso 0.339(6) 1 calc GR . P F 2
H19L H 1.123592 0.106145 0.576550 0.126 Uiso 0.339(6) 1 calc GR . P F 2
C199 C 0.9870(14) 0.1980(8) 0.6380(7) 0.066(4) Uani 0.339(6) 1 d D U P F 2
H19M H 0.955802 0.173746 0.655801 0.099 Uiso 0.339(6) 1 calc GR . P F 2
H19N H 0.938645 0.216504 0.623618 0.099 Uiso 0.339(6) 1 calc GR . P F 2
H19O H 1.045989 0.229394 0.667228 0.099 Uiso 0.339(6) 1 calc GR . P F 2
C200 C 0.730(2) 0.4543(11) 0.6214(7) 0.055(8) Uani 0.175(7) 1 d D U P G 2
H200 H 0.680626 0.425685 0.628561 0.066 Uiso 0.175(7) 1 calc R . P G 2
C201 C 0.835(2) 0.4482(11) 0.6416(11) 0.055(6) Uani 0.175(7) 1 d D U P G 2
H20A H 0.835002 0.406151 0.623021 0.082 Uiso 0.175(7) 1 calc GR . P G 2
H20B H 0.855087 0.462105 0.684201 0.082 Uiso 0.175(7) 1 calc GR . P G 2
H20C H 0.883193 0.472468 0.630515 0.082 Uiso 0.175(7) 1 calc GR . P G 2
C202 C 0.7240(15) 0.5181(8) 0.6552(7) 0.060(6) Uani 0.175(7) 1 d D U P G 2
H20D H 0.769423 0.546251 0.646669 0.090 Uiso 0.175(7) 1 calc GR . P G 2
H20E H 0.743738 0.528533 0.697219 0.090 Uiso 0.175(7) 1 calc GR . P G 2
H20F H 0.655083 0.520131 0.643160 0.090 Uiso 0.175(7) 1 calc GR . P G 2
C203 C 0.510(2) 0.3264(16) 0.4032(11) 0.053(7) Uani 0.146(15) 1 d D U P H 2
H203 H 0.502614 0.293572 0.416777 0.063 Uiso 0.146(15) 1 calc R . P H 2
C204 C 0.539(3) 0.3057(17) 0.3448(13) 0.079(9) Uani 0.146(15) 1 d D U P H 2
H20G H 0.545944 0.338093 0.331838 0.118 Uiso 0.146(15) 1 calc GR . P H 2
H20H H 0.487092 0.270364 0.314967 0.118 Uiso 0.146(15) 1 calc GR . P H 2
H20I H 0.603457 0.295802 0.350838 0.118 Uiso 0.146(15) 1 calc GR . P H 2
C205 C 0.4118(19) 0.3466(19) 0.3968(10) 0.058(6) Uani 0.146(15) 1 d D U P H 2
H20J H 0.396103 0.359921 0.434416 0.087 Uiso 0.146(15) 1 calc GR . P H 2
H20K H 0.356363 0.312880 0.367192 0.087 Uiso 0.146(15) 1 calc GR . P H 2
H20L H 0.421208 0.379617 0.384869 0.087 Uiso 0.146(15) 1 calc GR . P H 2
C206 C 0.4095(9) 0.2683(6) 0.9426(5) 0.036(3) Uani 0.313(11) 1 d D U P I 2
H206 H 0.457752 0.308223 0.969376 0.043 Uiso 0.313(11) 1 calc R . P I 2
C207 C 0.4410(9) 0.2456(9) 0.8860(6) 0.049(3) Uani 0.313(11) 1 d D . P I 2
H20M H 0.505391 0.236420 0.893976 0.073 Uiso 0.313(11) 1 calc GR . P I 2
H20N H 0.447814 0.276478 0.871099 0.073 Uiso 0.313(11) 1 calc GR . P I 2
H20O H 0.389805 0.209285 0.856663 0.073 Uiso 0.313(11) 1 calc GR . P I 2
C208 C 0.3043(9) 0.2787(5) 0.9258(5) 0.043(3) Uani 0.313(11) 1 d D . P I 2
H20P H 0.255928 0.240654 0.897760 0.065 Uiso 0.313(11) 1 calc GR . P I 2
H20Q H 0.309010 0.307305 0.908042 0.065 Uiso 0.313(11) 1 calc GR . P I 2
H20R H 0.282079 0.294741 0.960974 0.065 Uiso 0.313(11) 1 calc GR . P I 2
C209 C 0.5020(15) 0.2653(13) 1.1674(7) 0.062(6) Uani 0.189(11) 1 d . . P B 2
H20S H 0.498640 0.302886 1.164407 0.092 Uiso 0.189(11) 1 calc GR . P B 2
H20T H 0.543169 0.274142 1.206484 0.092 Uiso 0.189(11) 1 calc GR . P B 2
H20U H 0.434153 0.241353 1.160661 0.092 Uiso 0.189(11) 1 calc GR . P B 2
C210 C 0.5820(19) 0.1814(8) 1.1321(8) 0.052(4) Uani 0.189(11) 1 d . U P B 2
H21D H 0.527962 0.153266 1.135364 0.079 Uiso 0.189(11) 1 calc GR . P B 2
H21E H 0.639337 0.197013 1.167027 0.079 Uiso 0.189(11) 1 calc GR . P B 2
H21F H 0.602743 0.160809 1.097346 0.079 Uiso 0.189(11) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F2 2.3603(13) . ?
Mg1 N1 2.0001(17) . ?
Mg1 N2 2.0090(16) . ?
Mg1 C1 2.487(3) . ?
Mg1 C2 2.447(3) . ?
Mg1 C3 2.393(3) . ?
Mg1 C4 2.409(3) . ?
Mg1 C5 2.467(3) . ?
Mg1 C175 2.528(14) . ?
Mg1 C176 2.544(15) . ?
Mg1 C178 2.524(15) . ?
Mg1 C179 2.517(13) . ?
Mg2 F7 2.2735(13) . ?
Mg2 N3 2.0115(18) . ?
Mg2 N4 2.0180(18) . ?
Mg2 C59 2.504(4) . ?
Mg2 C61 2.541(4) . ?
Mg2 C62 2.463(4) . ?
Mg2 C63 2.440(6) . ?
Mg2 C185 2.463(17) . ?
Mg2 C186 2.485(13) . ?
Mg2 C187 2.405(15) . ?
Mg2 C188 2.291(18) . ?
Mg2 C189 2.35(2) . ?
Mg3 F22 2.2101(13) . ?
Mg3 N5 2.0210(18) . ?
Mg3 N6 2.0118(17) . ?
Mg3 C59 2.401(4) . ?
Mg3 C60 2.397(4) . ?
Mg3 C61 2.492(3) . ?
Mg3 C62 2.554(5) . ?
Mg3 C63 2.504(6) . ?
Mg3 C186 2.552(14) . ?
Mg3 C187 2.496(16) . ?
Mg3 C188 2.556(18) . ?
Mg3 C189 2.58(3) . ?
Mg4 F27 2.3197(12) . ?
Mg4 N7 2.0057(16) . ?
Mg4 N8 2.0076(16) . ?
Mg4 C1 2.481(3) 1_556 ?
Mg4 C2 2.466(3) 1_556 ?
Mg4 C3 2.462(3) 1_556 ?
Mg4 C4 2.480(3) 1_556 ?
Mg4 C175 2.317(14) 1_556 ?
Mg4 C176 2.389(15) 1_556 ?
Mg4 C177 2.431(12) 1_556 ?
Mg4 C178 2.380(13) 1_556 ?
Mg4 C179 2.313(12) 1_556 ?
F1 C36 1.353(2) . ?
F2 C37 1.363(2) . ?
F3 C38 1.330(2) . ?
F4 C39 1.344(2) . ?
F5 C40 1.346(2) . ?
F6 C42 1.346(2) . ?
F7 C43 1.364(2) . ?
F8 C44 1.342(2) . ?
F9 C45 1.342(2) . ?
F10 C46 1.347(2) . ?
F11 C48 1.351(2) . ?
F12 C49 1.351(2) . ?
F13 C50 1.341(2) . ?
F14 C51 1.346(2) . ?
F15 C52 1.355(2) . ?
F16 C54 1.353(2) . ?
F17 C55 1.346(2) . ?
F18 C56 1.340(2) . ?
F19 C57 1.341(2) . ?
F20 C58 1.351(2) . ?
F21 C123 1.344(2) . ?
F22 C124 1.364(2) . ?
F23 C125 1.340(2) . ?
F24 C126 1.339(2) . ?
F25 C127 1.349(2) . ?
F26 C129 1.355(2) . ?
F27 C130 1.364(2) . ?
F28 C131 1.328(2) . ?
F29 C132 1.342(2) . ?
F30 C133 1.346(2) . ?
F31 C135 1.355(2) . ?
F32 C136 1.343(2) . ?
F33 C137 1.342(3) . ?
F34 C138 1.346(2) . ?
F35 C139 1.355(2) . ?
F36 C141 1.352(2) . ?
F37 C142 1.348(3) . ?
F38 C143 1.344(2) . ?
F39 C144 1.347(2) . ?
F40 C145 1.349(3) . ?
N1 C7 1.341(2) . ?
N1 C11 1.439(2) . ?
N2 C9 1.337(3) . ?
N2 C23 1.438(2) . ?
N3 C65 1.334(3) . ?
N3 C69 1.440(3) . ?
N4 C67 1.340(3) . ?
N4 C81 1.437(3) . ?
N5 C94 1.338(3) . ?
N5 C98 1.434(3) . ?
N6 C96 1.336(3) . ?
N6 C110 1.439(3) . ?
N7 C147 1.334(2) . ?
N7 C151 1.440(2) . ?
N8 C149 1.334(2) . ?
N8 C163 1.442(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.512(3) . ?
C7 C8 1.406(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(3) . ?
C9 C10 1.514(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.410(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.400(3) . ?
C12 C20 1.530(4) . ?
C12 C182 1.529(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C17 1.526(3) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.513(4) . ?
C17 C19 1.513(4) . ?
C17 C180 1.650(18) . ?
C17 C181 1.539(19) . ?
C23 C24 1.412(3) . ?
C23 C28 1.407(3) . ?
C24 C25 1.398(3) . ?
C24 C32 1.522(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 C29 1.517(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.531(4) . ?
C29 C31 1.528(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.512(3) . ?
C32 C34 1.523(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.395(3) . ?
C35 C40 1.390(3) . ?
C35 B1 1.657(3) . ?
C36 C37 1.375(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.372(3) . ?
C39 C40 1.381(3) . ?
C41 C42 1.392(3) . ?
C41 C46 1.390(3) . ?
C41 B1 1.655(3) . ?
C42 C43 1.377(3) . ?
C43 C44 1.379(3) . ?
C44 C45 1.371(3) . ?
C45 C46 1.386(3) . ?
C47 C48 1.395(3) . ?
C47 C52 1.389(3) . ?
C47 B1 1.655(3) . ?
C48 C49 1.383(3) . ?
C49 C50 1.373(3) . ?
C50 C51 1.377(3) . ?
C51 C52 1.381(3) . ?
C53 C54 1.385(3) . ?
C53 C58 1.397(3) . ?
C53 B1 1.656(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.374(3) . ?
C56 C57 1.386(3) . ?
C57 C58 1.378(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.527(3) . ?
C65 C66 1.402(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(3) . ?
C67 C68 1.518(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.399(3) . ?
C69 C74 1.415(3) . ?
C70 C71 1.398(3) . ?
C70 C78 1.522(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.361(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.398(3) . ?
C74 C75 1.512(3) . ?
C75 H75 1.0000 . ?
C75 C76 1.533(3) . ?
C75 C77 1.534(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.529(3) . ?
C78 C80 1.523(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.520(3) . ?
C94 C95 1.397(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.404(3) . ?
C96 C97 1.522(3) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.408(3) . ?
C98 C103 1.402(3) . ?
C99 C100 1.396(4) . ?
C99 C107 1.525(5) . ?
C99 C203 1.71(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.374(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.383(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.401(4) . ?
C103 C104 1.527(5) . ?
C103 C200 1.528(17) . ?
C110 C111 1.410(3) . ?
C110 C115 1.400(3) . ?
C111 C112 1.397(3) . ?
C111 C119 1.519(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.368(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.385(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.399(3) . ?
C115 C116 1.525(3) . ?
C116 H116 1.0000 . ?
C116 C117 1.529(3) . ?
C116 C118 1.518(3) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H119 1.0000 . ?
C119 C120 1.532(3) . ?
C119 C121 1.528(3) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.395(3) . ?
C122 C127 1.394(3) . ?
C122 B2 1.654(3) . ?
C123 C124 1.376(3) . ?
C124 C125 1.378(3) . ?
C125 C126 1.369(3) . ?
C126 C127 1.385(3) . ?
C128 C129 1.391(3) . ?
C128 C133 1.390(3) . ?
C128 B2 1.653(3) . ?
C129 C130 1.377(3) . ?
C130 C131 1.382(3) . ?
C131 C132 1.375(3) . ?
C132 C133 1.383(3) . ?
C134 C135 1.394(3) . ?
C134 C139 1.387(3) . ?
C134 B2 1.651(3) . ?
C135 C136 1.376(3) . ?
C136 C137 1.381(3) . ?
C137 C138 1.378(3) . ?
C138 C139 1.383(3) . ?
C140 C141 1.386(3) . ?
C140 C145 1.392(3) . ?
C140 B2 1.662(3) . ?
C141 C142 1.382(3) . ?
C142 C143 1.380(3) . ?
C143 C144 1.372(3) . ?
C144 C145 1.387(3) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C146 C147 1.511(3) . ?
C147 C148 1.404(3) . ?
C148 H148 0.9500 . ?
C148 C149 1.408(3) . ?
C149 C150 1.505(3) . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.408(3) . ?
C151 C156 1.404(3) . ?
C152 C153 1.400(3) . ?
C152 C160 1.518(3) . ?
C153 H153 0.9500 . ?
C153 C154 1.374(3) . ?
C154 H154 0.9500 . ?
C154 C155 1.383(4) . ?
C155 H155 0.9500 . ?
C155 C156 1.399(3) . ?
C156 C157 1.511(3) . ?
C157 H157 1.0000 . ?
C157 C158 1.534(4) . ?
C157 C159 1.536(3) . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C159 H15K 0.9800 . ?
C159 H15L 0.9800 . ?
C160 H160 1.0000 . ?
C160 C161 1.528(4) . ?
C160 C162 1.516(3) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.405(3) . ?
C163 C168 1.405(3) . ?
C164 C165 1.399(3) . ?
C164 C172 1.527(3) . ?
C165 H165 0.9500 . ?
C165 C166 1.380(4) . ?
C166 H166 0.9500 . ?
C166 C167 1.380(4) . ?
C167 H167 0.9500 . ?
C167 C168 1.398(3) . ?
C168 C169 1.507(5) . ?
C168 C206 1.621(11) . ?
C172 H172 1.0000 . ?
C172 H17B 1.0000 . ?
C172 C173 1.557(4) . ?
C172 C174 1.516(4) . ?
C172 C209 1.357(19) . ?
C172 C210 1.559(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.417(5) . ?
C1 C5 1.421(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(5) . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.533(4) . ?
C20 C22 1.540(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.424(7) . ?
C59 C63 1.414(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.404(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.426(6) . ?
C63 H63 0.9500 . ?
C82 C83 1.398(7) . ?
C82 C90 1.517(7) . ?
C82 C81 1.434(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.416(6) . ?
C87 H87 1.0000 . ?
C87 C88 1.521(8) . ?
C87 C89 1.524(8) . ?
C87 C86 1.529(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 1.0000 . ?
C90 C91 1.562(6) . ?
C90 C92 1.557(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C104 H104 1.0000 . ?
C104 C105 1.532(5) . ?
C104 C106 1.531(5) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.544(5) . ?
C107 C109 1.546(5) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C169 H169 1.0000 . ?
C169 C170 1.517(6) . ?
C169 C171 1.541(5) . ?
C170 H17C 0.9800 . ?
C170 H17D 0.9800 . ?
C170 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
C173 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C174 H17M 0.9800 . ?
C174 H17N 0.9800 . ?
C175 H175 0.9500 . ?
C175 C176 1.43(2) . ?
C175 C179 1.38(2) . ?
C176 H176 0.9500 . ?
C176 C177 1.35(2) . ?
C177 H177 0.9500 . ?
C177 C178 1.41(2) . ?
C178 H178 0.9500 . ?
C178 C179 1.40(2) . ?
C179 H179 0.9500 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C181 H18I 0.9800 . ?
C182 H182 1.0000 . ?
C182 C183 1.515(16) . ?
C182 C184 1.524(15) . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C183 H18L 0.9800 . ?
C184 H18M 0.9800 . ?
C184 H18N 0.9800 . ?
C184 H18O 0.9800 . ?
C185 H185 0.9500 . ?
C185 C186 1.394(19) . ?
C185 C189 1.37(3) . ?
C186 H186 0.9500 . ?
C186 C187 1.41(2) . ?
C187 H187 0.9500 . ?
C187 C188 1.38(2) . ?
C188 H188 0.9500 . ?
C188 C189 1.40(3) . ?
C189 H189 0.9500 . ?
C192 H192 0.9500 . ?
C192 C191 1.3900 . ?
C192 C193 1.3900 . ?
C191 H191 0.9500 . ?
C191 C190 1.3900 . ?
C190 C81 1.3900 . ?
C190 C197 1.572(14) . ?
C81 C86 1.3900 . ?
C86 C193 1.3900 . ?
C86 C194 1.549(14) . ?
C193 H193 0.9500 . ?
C194 H194 1.0000 . ?
C194 C195 1.509(12) . ?
C194 C196 1.523(13) . ?
C195 H19D 0.9800 . ?
C195 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C196 H19G 0.9800 . ?
C196 H19H 0.9800 . ?
C196 H19I 0.9800 . ?
C197 H197 1.0000 . ?
C197 C198 1.561(12) . ?
C197 C199 1.566(12) . ?
C198 H19J 0.9800 . ?
C198 H19K 0.9800 . ?
C198 H19L 0.9800 . ?
C199 H19M 0.9800 . ?
C199 H19N 0.9800 . ?
C199 H19O 0.9800 . ?
C200 H200 1.0000 . ?
C200 C201 1.533(16) . ?
C200 C202 1.535(15) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 H203 1.0000 . ?
C203 C204 1.556(16) . ?
C203 C205 1.565(16) . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C206 H206 1.0000 . ?
C206 C207 1.536(11) . ?
C206 C208 1.562(11) . ?
C207 H20M 0.9800 . ?
C207 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C209 H20U 0.9800 . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Mg1 C1 132.62(9) . . ?
F2 Mg1 C2 102.96(11) . . ?
F2 Mg1 C3 76.83(9) . . ?
F2 Mg1 C4 87.89(11) . . ?
F2 Mg1 C5 121.52(12) . . ?
F2 Mg1 C175 116.2(4) . . ?
F2 Mg1 C176 83.8(4) . . ?
F2 Mg1 C178 102.2(5) . . ?
F2 Mg1 C179 129.2(3) . . ?
N1 Mg1 F2 95.97(6) . . ?
N1 Mg1 N2 96.62(7) . . ?
N1 Mg1 C1 105.42(11) . . ?
N1 Mg1 C2 98.03(9) . . ?
N1 Mg1 C3 122.31(12) . . ?
N1 Mg1 C4 154.34(9) . . ?
N1 Mg1 C5 136.66(13) . . ?
N1 Mg1 C175 100.3(3) . . ?
N1 Mg1 C176 110.1(4) . . ?
N1 Mg1 C178 152.3(4) . . ?
N1 Mg1 C179 121.2(5) . . ?
N2 Mg1 F2 97.87(6) . . ?
N2 Mg1 C1 120.33(11) . . ?
N2 Mg1 C2 153.03(11) . . ?
N2 Mg1 C3 140.95(12) . . ?
N2 Mg1 C4 107.99(10) . . ?
N2 Mg1 C5 98.62(9) . . ?
N2 Mg1 C175 139.7(4) . . ?
N2 Mg1 C176 153.0(4) . . ?
N2 Mg1 C178 101.4(3) . . ?
N2 Mg1 C179 109.4(4) . . ?
C2 Mg1 C1 33.37(11) . . ?
C2 Mg1 C5 55.74(11) . . ?
C3 Mg1 C1 55.93(11) . . ?
C3 Mg1 C2 34.13(12) . . ?
C3 Mg1 C4 34.21(13) . . ?
C3 Mg1 C5 56.12(11) . . ?
C4 Mg1 C1 55.89(11) . . ?
C4 Mg1 C2 56.50(11) . . ?
C4 Mg1 C5 33.73(12) . . ?
C5 Mg1 C1 33.33(12) . . ?
C175 Mg1 C176 32.7(5) . . ?
C178 Mg1 C175 52.8(5) . . ?
C178 Mg1 C176 52.4(5) . . ?
C179 Mg1 C175 31.7(5) . . ?
C179 Mg1 C176 53.1(5) . . ?
C179 Mg1 C178 32.2(5) . . ?
F7 Mg2 C59 81.67(10) . . ?
F7 Mg2 C61 123.17(14) . . ?
F7 Mg2 C62 136.45(12) . . ?
F7 Mg2 C63 106.57(15) . . ?
F7 Mg2 C185 85.3(5) . . ?
F7 Mg2 C186 77.9(4) . . ?
F7 Mg2 C187 104.6(5) . . ?
F7 Mg2 C188 134.1(4) . . ?
F7 Mg2 C189 117.7(6) . . ?
N3 Mg2 F7 89.49(6) . . ?
N3 Mg2 N4 95.50(7) . . ?
N3 Mg2 C59 136.02(17) . . ?
N3 Mg2 C61 99.19(10) . . ?
N3 Mg2 C62 122.26(13) . . ?
N3 Mg2 C63 153.79(16) . . ?
N3 Mg2 C185 152.1(5) . . ?
N3 Mg2 C186 119.4(4) . . ?
N3 Mg2 C187 99.7(4) . . ?
N3 Mg2 C188 111.5(6) . . ?
N3 Mg2 C189 146.1(6) . . ?
N4 Mg2 F7 95.31(6) . . ?
N4 Mg2 C59 128.06(17) . . ?
N4 Mg2 C61 138.59(15) . . ?
N4 Mg2 C62 108.81(14) . . ?
N4 Mg2 C63 103.26(18) . . ?
N4 Mg2 C185 112.3(5) . . ?
N4 Mg2 C186 144.1(5) . . ?
N4 Mg2 C187 154.9(4) . . ?
N4 Mg2 C188 121.1(6) . . ?
N4 Mg2 C189 101.3(6) . . ?
C59 Mg2 C61 53.86(13) . . ?
C62 Mg2 C59 54.86(15) . . ?
C62 Mg2 C61 32.54(13) . . ?
C63 Mg2 C59 33.21(19) . . ?
C63 Mg2 C61 54.73(17) . . ?
C63 Mg2 C62 33.81(15) . . ?
C185 Mg2 C186 32.7(5) . . ?
C187 Mg2 C185 55.6(5) . . ?
C187 Mg2 C186 33.5(5) . . ?
C188 Mg2 C185 56.8(7) . . ?
C188 Mg2 C186 56.2(6) . . ?
C188 Mg2 C187 34.2(5) . . ?
C188 Mg2 C189 35.0(7) . . ?
C189 Mg2 C185 32.9(6) . . ?
C189 Mg2 C186 54.6(7) . . ?
C189 Mg2 C187 56.0(7) . . ?
F22 Mg3 C59 134.04(11) . . ?
F22 Mg3 C60 122.46(17) . . ?
F22 Mg3 C61 89.43(14) . . ?
F22 Mg3 C62 79.47(12) . . ?
F22 Mg3 C63 103.51(16) . . ?
F22 Mg3 C186 136.6(4) . . ?
F22 Mg3 C187 107.7(5) . . ?
F22 Mg3 C188 84.3(4) . . ?
F22 Mg3 C189 94.4(6) . . ?
N5 Mg3 F22 95.89(6) . . ?
N5 Mg3 C59 123.32(16) . . ?
N5 Mg3 C60 101.95(12) . . ?
N5 Mg3 C61 112.79(13) . . ?
N5 Mg3 C62 143.85(13) . . ?
N5 Mg3 C63 156.20(18) . . ?
N5 Mg3 C186 109.7(4) . . ?
N5 Mg3 C187 106.2(4) . . ?
N5 Mg3 C188 131.1(6) . . ?
N5 Mg3 C189 158.2(5) . . ?
N6 Mg3 F22 89.21(6) . . ?
N6 Mg3 N5 95.59(7) . . ?
N6 Mg3 C59 107.73(16) . . ?
N6 Mg3 C60 141.23(17) . . ?
N6 Mg3 C61 151.57(12) . . ?
N6 Mg3 C62 119.97(13) . . ?
N6 Mg3 C63 98.30(16) . . ?
N6 Mg3 C186 121.0(5) . . ?
N6 Mg3 C187 150.4(4) . . ?
N6 Mg3 C188 133.3(6) . . ?
N6 Mg3 C189 103.7(5) . . ?
C59 Mg3 C61 55.65(14) . . ?
C59 Mg3 C62 54.90(15) . . ?
C59 Mg3 C63 33.42(19) . . ?
C60 Mg3 C59 34.55(17) . . ?
C60 Mg3 C61 33.32(15) . . ?
C60 Mg3 C62 54.77(15) . . ?
C60 Mg3 C63 55.9(2) . . ?
C61 Mg3 C62 32.28(13) . . ?
C61 Mg3 C63 54.60(17) . . ?
C63 Mg3 C62 32.72(14) . . ?
C186 Mg3 C188 52.5(5) . . ?
C186 Mg3 C189 51.3(6) . . ?
C187 Mg3 C186 32.4(5) . . ?
C187 Mg3 C188 31.7(5) . . ?
C187 Mg3 C189 52.2(6) . . ?
C188 Mg3 C189 31.5(6) . . ?
F27 Mg4 C1 78.80(8) . 1_556 ?
F27 Mg4 C2 104.29(11) . 1_556 ?
F27 Mg4 C3 133.92(9) . 1_556 ?
F27 Mg4 C4 121.57(11) . 1_556 ?
F27 Mg4 C176 126.4(5) . 1_556 ?
F27 Mg4 C177 137.6(4) . 1_556 ?
F27 Mg4 C178 106.8(5) . 1_556 ?
N7 Mg4 F27 94.86(6) . . ?
N7 Mg4 N8 96.81(7) . . ?
N7 Mg4 C1 122.61(12) . 1_556 ?
N7 Mg4 C2 99.13(9) . 1_556 ?
N7 Mg4 C3 106.87(11) . 1_556 ?
N7 Mg4 C4 138.26(12) . 1_556 ?
N7 Mg4 C175 106.4(4) . 1_556 ?
N7 Mg4 C176 97.3(4) . 1_556 ?
N7 Mg4 C177 119.0(4) . 1_556 ?
N7 Mg4 C178 152.3(4) . 1_556 ?
N7 Mg4 C179 139.7(6) . 1_556 ?
N8 Mg4 F27 97.35(6) . . ?
N8 Mg4 C1 140.53(12) . 1_556 ?
N8 Mg4 C2 151.79(10) . 1_556 ?
N8 Mg4 C3 118.99(12) . 1_556 ?
N8 Mg4 C4 97.79(8) . 1_556 ?
N8 Mg4 C175 154.5(4) . 1_556 ?
N8 Mg4 C176 132.3(5) . 1_556 ?
N8 Mg4 C177 102.6(4) . 1_556 ?
N8 Mg4 C178 97.3(4) . 1_556 ?
N8 Mg4 C179 123.4(6) . 1_556 ?
C2 Mg4 C1 33.29(11) 1_556 1_556 ?
C2 Mg4 C4 55.39(10) 1_556 1_556 ?
C3 Mg4 C1 55.20(11) 1_556 1_556 ?
C3 Mg4 C2 33.53(12) 1_556 1_556 ?
C3 Mg4 C4 33.22(12) 1_556 1_556 ?
C4 Mg4 C1 55.12(11) 1_556 1_556 ?
C175 Mg4 F27 91.3(4) 1_556 . ?
C179 Mg4 F27 80.6(4) 1_556 . ?
C37 F2 Mg1 161.08(11) . . ?
C43 F7 Mg2 166.11(13) . . ?
C124 F22 Mg3 161.94(12) . . ?
C130 F27 Mg4 164.64(11) . . ?
C7 N1 Mg1 120.04(13) . . ?
C7 N1 C11 118.03(15) . . ?
C11 N1 Mg1 121.93(12) . . ?
C9 N2 Mg1 119.87(13) . . ?
C9 N2 C23 119.04(15) . . ?
C23 N2 Mg1 120.92(12) . . ?
C65 N3 Mg2 118.38(14) . . ?
C65 N3 C69 118.96(17) . . ?
C69 N3 Mg2 122.45(13) . . ?
C67 N4 Mg2 118.73(15) . . ?
C67 N4 C81 118.87(18) . . ?
C81 N4 Mg2 122.38(14) . . ?
C94 N5 Mg3 118.64(14) . . ?
C94 N5 C98 118.54(17) . . ?
C98 N5 Mg3 122.82(14) . . ?
C96 N6 Mg3 118.36(14) . . ?
C96 N6 C110 119.19(17) . . ?
C110 N6 Mg3 122.13(13) . . ?
C147 N7 Mg4 119.47(12) . . ?
C147 N7 C151 119.10(15) . . ?
C151 N7 Mg4 121.40(12) . . ?
C149 N8 Mg4 119.26(13) . . ?
C149 N8 C163 118.62(16) . . ?
C163 N8 Mg4 122.08(12) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N1 C7 C6 119.11(17) . . ?
N1 C7 C8 123.90(17) . . ?
C8 C7 C6 116.99(17) . . ?
C7 C8 H8 114.9 . . ?
C9 C8 C7 130.21(18) . . ?
C9 C8 H8 114.9 . . ?
N2 C9 C8 124.53(17) . . ?
N2 C9 C10 120.24(18) . . ?
C8 C9 C10 115.23(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 120.41(18) . . ?
C16 C11 N1 117.96(17) . . ?
C16 C11 C12 121.59(18) . . ?
C11 C12 C20 121.9(2) . . ?
C11 C12 C182 120.6(10) . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 C20 120.1(2) . . ?
C13 C12 C182 117.5(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(2) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 121.45(18) . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C17 120.7(2) . . ?
C16 C17 H17 106.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 C180 109.8(7) . . ?
C16 C17 C181 114.9(7) . . ?
C18 C17 C16 113.4(2) . . ?
C18 C17 H17 106.9 . . ?
C18 C17 C19 109.4(2) . . ?
C19 C17 C16 112.8(2) . . ?
C19 C17 H17 106.9 . . ?
C180 C17 H17A 109.2 . . ?
C181 C17 H17A 109.2 . . ?
C181 C17 C180 104.2(9) . . ?
C24 C23 N2 119.72(17) . . ?
C28 C23 N2 118.89(18) . . ?
C28 C23 C24 121.28(18) . . ?
C23 C24 C32 121.57(18) . . ?
C25 C24 C23 118.2(2) . . ?
C25 C24 C32 120.3(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C29 122.05(19) . . ?
C27 C28 C23 118.1(2) . . ?
C27 C28 C29 119.9(2) . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C30 111.5(2) . . ?
C28 C29 C31 111.8(2) . . ?
C30 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C31 C29 C30 109.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32 107.3 . . ?
C24 C32 C34 112.9(2) . . ?
C33 C32 C24 112.1(2) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 109.7(2) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 B1 119.23(16) . . ?
C40 C35 C36 113.00(16) . . ?
C40 C35 B1 126.89(16) . . ?
F1 C36 C35 119.61(16) . . ?
F1 C36 C37 116.30(16) . . ?
C37 C36 C35 124.06(17) . . ?
F2 C37 C36 120.27(17) . . ?
F2 C37 C38 119.43(17) . . ?
C36 C37 C38 120.30(17) . . ?
F3 C38 C37 120.94(17) . . ?
F3 C38 C39 121.03(17) . . ?
C39 C38 C37 118.02(17) . . ?
F4 C39 C38 119.58(17) . . ?
F4 C39 C40 120.46(17) . . ?
C38 C39 C40 119.93(17) . . ?
F5 C40 C35 120.54(16) . . ?
F5 C40 C39 114.81(16) . . ?
C39 C40 C35 124.63(17) . . ?
C42 C41 B1 118.62(16) . . ?
C46 C41 C42 113.93(17) . . ?
C46 C41 B1 127.04(17) . . ?
F6 C42 C41 119.69(17) . . ?
F6 C42 C43 116.71(17) . . ?
C43 C42 C41 123.60(18) . . ?
F7 C43 C42 120.64(17) . . ?
F7 C43 C44 119.18(17) . . ?
C42 C43 C44 120.18(18) . . ?
F8 C44 C43 120.48(18) . . ?
F8 C44 C45 120.88(18) . . ?
C45 C44 C43 118.64(18) . . ?
F9 C45 C44 119.07(18) . . ?
F9 C45 C46 121.11(18) . . ?
C44 C45 C46 119.82(18) . . ?
F10 C46 C41 121.05(17) . . ?
F10 C46 C45 115.19(16) . . ?
C45 C46 C41 123.76(18) . . ?
C48 C47 B1 127.01(17) . . ?
C52 C47 C48 112.91(17) . . ?
C52 C47 B1 119.71(16) . . ?
F11 C48 C47 120.94(18) . . ?
F11 C48 C49 114.91(17) . . ?
C49 C48 C47 124.15(19) . . ?
F12 C49 C48 120.23(19) . . ?
F12 C49 C50 119.83(19) . . ?
C50 C49 C48 119.94(18) . . ?
F13 C50 C49 120.62(19) . . ?
F13 C50 C51 120.7(2) . . ?
C49 C50 C51 118.72(19) . . ?
F14 C51 C50 119.64(19) . . ?
F14 C51 C52 120.92(18) . . ?
C50 C51 C52 119.44(19) . . ?
F15 C52 C47 119.10(17) . . ?
F15 C52 C51 116.08(17) . . ?
C51 C52 C47 124.82(18) . . ?
C54 C53 C58 113.31(18) . . ?
C54 C53 B1 128.25(17) . . ?
C58 C53 B1 118.22(16) . . ?
F16 C54 C53 120.92(17) . . ?
F16 C54 C55 115.09(17) . . ?
C53 C54 C55 123.98(19) . . ?
F17 C55 C54 120.46(19) . . ?
F17 C55 C56 119.49(19) . . ?
C56 C55 C54 120.03(19) . . ?
F18 C56 C55 120.7(2) . . ?
F18 C56 C57 120.46(19) . . ?
C55 C56 C57 118.80(19) . . ?
F19 C57 C56 120.03(19) . . ?
F19 C57 C58 120.96(19) . . ?
C58 C57 C56 119.02(19) . . ?
F20 C58 C53 119.08(17) . . ?
F20 C58 C57 116.09(17) . . ?
C57 C58 C53 124.83(19) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
N3 C65 C64 119.82(19) . . ?
N3 C65 C66 124.51(19) . . ?
C66 C65 C64 115.66(18) . . ?
C65 C66 H66 115.1 . . ?
C67 C66 C65 129.88(19) . . ?
C67 C66 H66 115.1 . . ?
N4 C67 C66 124.09(19) . . ?
N4 C67 C68 120.1(2) . . ?
C66 C67 C68 115.82(19) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N3 120.56(18) . . ?
C70 C69 C74 121.53(19) . . ?
C74 C69 N3 117.88(19) . . ?
C69 C70 C78 122.61(19) . . ?
C71 C70 C69 117.9(2) . . ?
C71 C70 C78 119.4(2) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.0(2) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.4(2) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 119.3 . . ?
C72 C73 C74 121.4(2) . . ?
C74 C73 H73 119.3 . . ?
C69 C74 C75 121.33(19) . . ?
C73 C74 C69 117.7(2) . . ?
C73 C74 C75 120.9(2) . . ?
C74 C75 H75 107.4 . . ?
C74 C75 C76 111.72(19) . . ?
C74 C75 C77 113.9(2) . . ?
C76 C75 H75 107.4 . . ?
C76 C75 C77 108.85(19) . . ?
C77 C75 H75 107.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 H78 107.7 . . ?
C70 C78 C79 112.02(19) . . ?
C70 C78 C80 111.63(19) . . ?
C79 C78 H78 107.7 . . ?
C80 C78 H78 107.7 . . ?
C80 C78 C79 109.86(19) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
N5 C94 C93 120.4(2) . . ?
N5 C94 C95 124.35(19) . . ?
C95 C94 C93 115.23(19) . . ?
C94 C95 H95 115.0 . . ?
C94 C95 C96 129.93(19) . . ?
C96 C95 H95 115.0 . . ?
N6 C96 C95 124.11(19) . . ?
N6 C96 C97 120.26(19) . . ?
C95 C96 C97 115.62(18) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 N5 119.4(2) . . ?
C103 C98 N5 119.5(2) . . ?
C103 C98 C99 121.0(2) . . ?
C98 C99 C107 122.3(3) . . ?
C98 C99 C203 119.8(9) . . ?
C100 C99 C98 118.4(3) . . ?
C100 C99 C107 119.3(3) . . ?
C100 C99 C203 115.7(8) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 C99 121.4(3) . . ?
C101 C100 H100 119.3 . . ?
C100 C101 H101 120.2 . . ?
C100 C101 C102 119.6(3) . . ?
C102 C101 H101 120.2 . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.5(3) . . ?
C103 C102 H102 119.2 . . ?
C98 C103 C104 120.7(3) . . ?
C98 C103 C200 122.4(13) . . ?
C102 C103 C98 118.0(2) . . ?
C102 C103 C104 121.4(3) . . ?
C102 C103 C200 117.5(13) . . ?
C111 C110 N6 117.99(19) . . ?
C115 C110 N6 120.38(18) . . ?
C115 C110 C111 121.54(19) . . ?
C110 C111 C119 121.38(19) . . ?
C112 C111 C110 117.9(2) . . ?
C112 C111 C119 120.7(2) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 C111 121.1(2) . . ?
C113 C112 H112 119.4 . . ?
C112 C113 H113 119.7 . . ?
C112 C113 C114 120.6(2) . . ?
C114 C113 H113 119.7 . . ?
C113 C114 H114 119.6 . . ?
C113 C114 C115 120.7(3) . . ?
C115 C114 H114 119.6 . . ?
C110 C115 C116 122.87(19) . . ?
C114 C115 C110 118.1(2) . . ?
C114 C115 C116 119.1(2) . . ?
C115 C116 H116 107.7 . . ?
C115 C116 C117 111.34(19) . . ?
C117 C116 H116 107.7 . . ?
C118 C116 C115 112.11(19) . . ?
C118 C116 H116 107.7 . . ?
C118 C116 C117 110.08(19) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C111 C119 H119 107.4 . . ?
C111 C119 C120 113.8(2) . . ?
C111 C119 C121 111.3(2) . . ?
C120 C119 H119 107.4 . . ?
C121 C119 H119 107.4 . . ?
C121 C119 C120 109.11(19) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 B2 118.56(16) . . ?
C127 C122 C123 113.61(17) . . ?
C127 C122 B2 127.28(17) . . ?
F21 C123 C122 119.63(17) . . ?
F21 C123 C124 116.88(17) . . ?
C124 C123 C122 123.49(18) . . ?
F22 C124 C123 120.26(17) . . ?
F22 C124 C125 119.21(18) . . ?
C123 C124 C125 120.52(18) . . ?
F23 C125 C124 120.58(18) . . ?
F23 C125 C126 120.93(18) . . ?
C126 C125 C124 118.48(18) . . ?
F24 C126 C125 119.15(18) . . ?
F24 C126 C127 120.98(18) . . ?
C125 C126 C127 119.87(18) . . ?
F25 C127 C122 120.98(17) . . ?
F25 C127 C126 115.05(17) . . ?
C126 C127 C122 123.96(18) . . ?
C129 C128 B2 119.08(16) . . ?
C133 C128 C129 113.30(17) . . ?
C133 C128 B2 127.10(16) . . ?
F26 C129 C128 119.74(16) . . ?
F26 C129 C130 116.18(16) . . ?
C130 C129 C128 124.08(17) . . ?
F27 C130 C129 119.87(16) . . ?
F27 C130 C131 119.82(17) . . ?
C129 C130 C131 120.31(17) . . ?
F28 C131 C130 121.28(17) . . ?
F28 C131 C132 120.76(17) . . ?
C132 C131 C130 117.96(17) . . ?
F29 C132 C131 119.46(17) . . ?
F29 C132 C133 120.46(17) . . ?
C131 C132 C133 120.05(17) . . ?
F30 C133 C128 120.99(16) . . ?
F30 C133 C132 114.74(16) . . ?
C132 C133 C128 124.26(17) . . ?
C135 C134 B2 118.49(17) . . ?
C139 C134 C135 113.13(18) . . ?
C139 C134 B2 128.21(17) . . ?
F31 C135 C134 118.88(19) . . ?
F31 C135 C136 116.03(18) . . ?
C136 C135 C134 125.1(2) . . ?
F32 C136 C135 121.2(2) . . ?
F32 C136 C137 119.9(2) . . ?
C135 C136 C137 118.9(2) . . ?
F33 C137 C136 120.7(2) . . ?
F33 C137 C138 120.4(2) . . ?
C138 C137 C136 118.9(2) . . ?
F34 C138 C137 119.53(19) . . ?
F34 C138 C139 120.58(19) . . ?
C137 C138 C139 119.9(2) . . ?
F35 C139 C134 120.89(18) . . ?
F35 C139 C138 115.04(18) . . ?
C138 C139 C134 124.06(19) . . ?
C141 C140 C145 113.34(18) . . ?
C141 C140 B2 119.62(17) . . ?
C145 C140 B2 126.66(18) . . ?
F36 C141 C140 119.31(17) . . ?
F36 C141 C142 115.99(18) . . ?
C142 C141 C140 124.70(19) . . ?
F37 C142 C141 120.90(19) . . ?
F37 C142 C143 119.80(19) . . ?
C143 C142 C141 119.3(2) . . ?
F38 C143 C142 120.4(2) . . ?
F38 C143 C144 120.8(2) . . ?
C144 C143 C142 118.87(19) . . ?
F39 C144 C143 119.8(2) . . ?
F39 C144 C145 120.4(2) . . ?
C143 C144 C145 119.81(19) . . ?
F40 C145 C140 121.46(18) . . ?
F40 C145 C144 114.59(18) . . ?
C144 C145 C140 123.9(2) . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C147 C146 H14A 109.5 . . ?
C147 C146 H14B 109.5 . . ?
C147 C146 H14C 109.5 . . ?
N7 C147 C146 119.99(17) . . ?
N7 C147 C148 124.30(17) . . ?
C148 C147 C146 115.69(17) . . ?
C147 C148 H148 115.0 . . ?
C147 C148 C149 129.97(17) . . ?
C149 C148 H148 115.0 . . ?
N8 C149 C148 124.66(18) . . ?
N8 C149 C150 119.53(17) . . ?
C148 C149 C150 115.76(17) . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15D C150 H15E 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 N7 120.14(16) . . ?
C156 C151 N7 118.92(18) . . ?
C156 C151 C152 120.78(18) . . ?
C151 C152 C160 121.61(18) . . ?
C153 C152 C151 118.5(2) . . ?
C153 C152 C160 119.8(2) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 C152 121.0(2) . . ?
C154 C153 H153 119.5 . . ?
C153 C154 H154 119.9 . . ?
C153 C154 C155 120.2(2) . . ?
C155 C154 H154 119.9 . . ?
C154 C155 H155 119.5 . . ?
C154 C155 C156 121.1(2) . . ?
C156 C155 H155 119.5 . . ?
C151 C156 C157 121.54(19) . . ?
C155 C156 C151 118.4(2) . . ?
C155 C156 C157 120.05(19) . . ?
C156 C157 H157 107.9 . . ?
C156 C157 C158 111.5(2) . . ?
C156 C157 C159 112.2(2) . . ?
C158 C157 H157 107.9 . . ?
C158 C157 C159 109.16(19) . . ?
C159 C157 H157 107.9 . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C157 C159 H15J 109.5 . . ?
C157 C159 H15K 109.5 . . ?
C157 C159 H15L 109.5 . . ?
H15J C159 H15K 109.5 . . ?
H15J C159 H15L 109.5 . . ?
H15K C159 H15L 109.5 . . ?
C152 C160 H160 107.4 . . ?
C152 C160 C161 112.6(2) . . ?
C161 C160 H160 107.4 . . ?
C162 C160 C152 113.06(19) . . ?
C162 C160 H160 107.4 . . ?
C162 C160 C161 108.8(2) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C164 C163 N8 118.96(18) . . ?
C168 C163 N8 119.90(18) . . ?
C168 C163 C164 121.05(18) . . ?
C163 C164 C172 122.37(18) . . ?
C165 C164 C163 118.0(2) . . ?
C165 C164 C172 119.6(2) . . ?
C164 C165 H165 119.2 . . ?
C166 C165 C164 121.6(2) . . ?
C166 C165 H165 119.2 . . ?
C165 C166 H166 120.1 . . ?
C165 C166 C167 119.8(2) . . ?
C167 C166 H166 120.1 . . ?
C166 C167 H167 119.5 . . ?
C166 C167 C168 121.1(2) . . ?
C168 C167 H167 119.5 . . ?
C163 C168 C169 121.0(3) . . ?
C163 C168 C206 119.5(5) . . ?
C167 C168 C163 118.5(2) . . ?
C167 C168 C169 120.2(3) . . ?
C167 C168 C206 119.9(5) . . ?
C164 C172 H172 107.9 . . ?
C164 C172 H17B 105.2 . . ?
C164 C172 C173 112.4(2) . . ?
C164 C172 C210 107.4(7) . . ?
C173 C172 H172 107.9 . . ?
C174 C172 C164 112.1(2) . . ?
C174 C172 H172 107.9 . . ?
C174 C172 C173 108.5(2) . . ?
C209 C172 C164 113.2(7) . . ?
C209 C172 H17B 105.2 . . ?
C209 C172 C210 119.3(11) . . ?
C210 C172 H17B 105.2 . . ?
C41 B1 C35 113.52(15) . . ?
C41 B1 C53 113.62(15) . . ?
C47 B1 C35 114.38(15) . . ?
C47 B1 C41 101.86(15) . . ?
C47 B1 C53 112.81(15) . . ?
C53 B1 C35 101.19(15) . . ?
C122 B2 C140 101.27(15) . . ?
C128 B2 C122 112.97(15) . . ?
C128 B2 C140 113.98(15) . . ?
C134 B2 C122 113.75(15) . . ?
C134 B2 C128 102.03(15) . . ?
C134 B2 C140 113.36(15) . . ?
Mg1 C1 H1 121.4 . . ?
Mg4 C1 Mg1 119.09(13) 1_554 . ?
Mg4 C1 H1 119.5 1_554 . ?
C2 C1 Mg1 71.76(17) . . ?
C2 C1 Mg4 72.78(17) . 1_554 ?
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.1(3) . . ?
C5 C1 Mg1 72.58(16) . . ?
C5 C1 Mg4 73.63(17) . 1_554 ?
C5 C1 H1 126.0 . . ?
Mg1 C2 Mg4 121.31(13) . 1_554 ?
Mg1 C2 H2 119.9 . . ?
Mg4 C2 H2 118.7 1_554 . ?
C1 C2 Mg1 74.87(16) . . ?
C1 C2 Mg4 73.93(18) . 1_554 ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 Mg1 70.88(17) . . ?
C3 C2 Mg4 73.08(18) . 1_554 ?
C3 C2 H2 126.2 . . ?
Mg1 C3 Mg4 123.76(14) . 1_554 ?
Mg1 C3 H3 117.7 . . ?
Mg4 C3 H3 118.6 1_554 . ?
C2 C3 Mg1 74.99(17) . . ?
C2 C3 Mg4 73.39(18) . 1_554 ?
C2 C3 H3 125.8 . . ?
C4 C3 Mg1 73.50(18) . . ?
C4 C3 Mg4 74.10(18) . 1_554 ?
C4 C3 C2 108.4(3) . . ?
C4 C3 H3 125.8 . . ?
Mg1 C4 Mg4 122.28(13) . 1_554 ?
Mg1 C4 H4 118.2 . . ?
Mg4 C4 H4 119.4 1_554 . ?
C3 C4 Mg1 72.28(17) . . ?
C3 C4 Mg4 72.68(18) . 1_554 ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(3) . . ?
C5 C4 Mg1 75.39(16) . . ?
C5 C4 Mg4 73.72(18) . 1_554 ?
C5 C4 H4 126.0 . . ?
Mg1 C5 Mg4 119.60(13) . 1_554 ?
Mg1 C5 H5 120.8 . . ?
Mg4 C5 H5 119.6 1_554 . ?
C1 C5 Mg1 74.08(16) . . ?
C1 C5 Mg4 73.13(17) . 1_554 ?
C1 C5 H5 126.0 . . ?
C4 C5 Mg1 70.88(16) . . ?
C4 C5 Mg4 73.16(18) . 1_554 ?
C4 C5 C1 108.0(3) . . ?
C4 C5 H5 126.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 108.1 . . ?
C12 C20 C21 110.3(3) . . ?
C12 C20 C22 113.2(2) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 108.8(2) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Mg2 C59 H59 118.8 . . ?
Mg3 C59 Mg2 125.00(16) . . ?
Mg3 C59 H59 116.2 . . ?
C60 C59 Mg2 76.2(2) . . ?
C60 C59 Mg3 72.6(2) . . ?
C60 C59 H59 126.0 . . ?
C63 C59 Mg2 70.9(3) . . ?
C63 C59 Mg3 77.3(3) . . ?
C63 C59 H59 126.0 . . ?
C63 C59 C60 108.1(4) . . ?
Mg2 C60 H60 121.5 . . ?
Mg3 C60 Mg2 122.31(18) . . ?
Mg3 C60 H60 116.1 . . ?
C59 C60 Mg2 71.2(2) . . ?
C59 C60 Mg3 72.9(2) . . ?
C59 C60 H60 126.1 . . ?
C61 C60 Mg2 72.9(2) . . ?
C61 C60 Mg3 77.1(2) . . ?
C61 C60 C59 107.7(4) . . ?
C61 C60 H60 126.1 . . ?
Mg2 C61 H61 120.2 . . ?
Mg3 C61 Mg2 119.64(17) . . ?
Mg3 C61 H61 120.1 . . ?
C60 C61 Mg2 75.2(2) . . ?
C60 C61 Mg3 69.6(2) . . ?
C60 C61 H61 125.7 . . ?
C62 C61 Mg2 70.7(2) . . ?
C62 C61 Mg3 76.3(3) . . ?
C62 C61 C60 108.7(5) . . ?
C62 C61 H61 125.7 . . ?
Mg2 C62 Mg3 120.3(2) . . ?
Mg2 C62 H62 117.1 . . ?
Mg3 C62 H62 122.6 . . ?
C61 C62 Mg2 76.8(3) . . ?
C61 C62 Mg3 71.4(2) . . ?
C61 C62 H62 125.9 . . ?
C61 C62 C63 108.1(5) . . ?
C63 C62 Mg2 72.2(3) . . ?
C63 C62 Mg3 71.7(3) . . ?
C63 C62 H62 125.9 . . ?
Mg2 C63 Mg3 123.3(3) . . ?
Mg2 C63 H63 116.0 . . ?
Mg3 C63 H63 120.6 . . ?
C59 C63 Mg2 75.9(3) . . ?
C59 C63 Mg3 69.3(3) . . ?
C59 C63 C62 107.4(5) . . ?
C59 C63 H63 126.3 . . ?
C62 C63 Mg2 74.0(3) . . ?
C62 C63 Mg3 75.6(3) . . ?
C62 C63 H63 126.3 . . ?
C83 C82 C90 119.3(5) . . ?
C83 C82 C81 118.2(5) . . ?
C81 C82 C90 122.4(4) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.5(5) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.2(4) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 118.8 . . ?
C84 C85 C86 122.5(4) . . ?
C86 C85 H85 118.8 . . ?
C88 C87 H87 108.9 . . ?
C88 C87 C89 110.0(7) . . ?
C88 C87 C86 111.5(5) . . ?
C89 C87 H87 108.9 . . ?
C89 C87 C86 108.6(6) . . ?
C86 C87 H87 108.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 H90 107.7 . . ?
C82 C90 C91 110.6(5) . . ?
C82 C90 C92 113.3(6) . . ?
C91 C90 H90 107.7 . . ?
C92 C90 H90 107.7 . . ?
C92 C90 C91 109.6(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C103 C104 H104 107.0 . . ?
C103 C104 C105 113.4(4) . . ?
C103 C104 C106 112.7(3) . . ?
C105 C104 H104 107.0 . . ?
C106 C104 H104 107.0 . . ?
C106 C104 C105 109.4(4) . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C99 C107 H107 108.3 . . ?
C99 C107 C108 108.1(4) . . ?
C99 C107 C109 114.4(4) . . ?
C108 C107 H107 108.3 . . ?
C108 C107 C109 109.2(3) . . ?
C109 C107 H107 108.3 . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C168 C169 H169 108.2 . . ?
C168 C169 C170 114.0(4) . . ?
C168 C169 C171 107.4(3) . . ?
C170 C169 H169 108.2 . . ?
C170 C169 C171 110.8(4) . . ?
C171 C169 H169 108.2 . . ?
C169 C170 H17C 109.5 . . ?
C169 C170 H17D 109.5 . . ?
C169 C170 H17E 109.5 . . ?
H17C C170 H17D 109.5 . . ?
H17C C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
C169 C171 H17G 109.5 . . ?
C169 C171 H17H 109.5 . . ?
H17F C171 H17G 109.5 . . ?
H17F C171 H17H 109.5 . . ?
H17G C171 H17H 109.5 . . ?
C172 C173 H17I 109.5 . . ?
C172 C173 H17J 109.5 . . ?
C172 C173 H17K 109.5 . . ?
H17I C173 H17J 109.5 . . ?
H17I C173 H17K 109.5 . . ?
H17J C173 H17K 109.5 . . ?
C172 C174 H17L 109.5 . . ?
C172 C174 H17M 109.5 . . ?
C172 C174 H17N 109.5 . . ?
H17L C174 H17M 109.5 . . ?
H17L C174 H17N 109.5 . . ?
H17M C174 H17N 109.5 . . ?
Mg1 C175 H175 117.8 . . ?
Mg4 C175 Mg1 124.2(6) 1_554 . ?
Mg4 C175 H175 118.0 1_554 . ?
C176 C175 Mg1 74.3(8) . . ?
C176 C175 H175 126.4 . . ?
C179 C175 Mg1 73.7(8) . . ?
C179 C175 H175 126.4 . . ?
C179 C175 C176 107.3(13) . . ?
Mg1 C176 H176 118.3 . . ?
Mg4 C176 Mg1 120.5(6) 1_554 . ?
Mg4 C176 H176 121.0 1_554 . ?
C175 C176 Mg1 73.0(9) . . ?
C175 C176 H176 125.6 . . ?
C177 C176 Mg1 74.9(10) . . ?
C177 C176 C175 108.8(16) . . ?
C177 C176 H176 125.6 . . ?
Mg1 C177 H177 118.8 . . ?
Mg4 C177 Mg1 118.5(7) 1_554 . ?
Mg4 C177 H177 122.7 1_554 . ?
C176 C177 Mg1 74.3(11) . . ?
C176 C177 H177 126.0 . . ?
C176 C177 C178 107.9(17) . . ?
C178 C177 Mg1 72.8(10) . . ?
C178 C177 H177 126.0 . . ?
Mg1 C178 H178 117.5 . . ?
Mg4 C178 Mg1 121.6(6) 1_554 . ?
Mg4 C178 H178 120.7 1_554 . ?
C177 C178 Mg1 74.9(9) . . ?
C177 C178 H178 126.0 . . ?
C179 C178 Mg1 73.6(8) . . ?
C179 C178 C177 108.0(13) . . ?
C179 C178 H178 126.0 . . ?
Mg1 C179 H179 117.3 . . ?
Mg4 C179 Mg1 124.8(6) 1_554 . ?
Mg4 C179 H179 117.9 1_554 . ?
C175 C179 Mg1 74.6(8) . . ?
C175 C179 C178 108.0(12) . . ?
C175 C179 H179 126.0 . . ?
C178 C179 Mg1 74.2(8) . . ?
C178 C179 H179 126.0 . . ?
C17 C180 H18D 109.5 . . ?
C17 C180 H18E 109.5 . . ?
C17 C180 H18F 109.5 . . ?
H18D C180 H18E 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
C17 C181 H18G 109.5 . . ?
C17 C181 H18H 109.5 . . ?
C17 C181 H18I 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C12 C182 H182 110.2 . . ?
C183 C182 C12 117.3(19) . . ?
C183 C182 H182 110.2 . . ?
C183 C182 C184 114(2) . . ?
C184 C182 C12 94.0(13) . . ?
C184 C182 H182 110.2 . . ?
C182 C183 H18J 109.5 . . ?
C182 C183 H18K 109.5 . . ?
C182 C183 H18L 109.5 . . ?
H18J C183 H18K 109.5 . . ?
H18J C183 H18L 109.5 . . ?
H18K C183 H18L 109.5 . . ?
C182 C184 H18M 109.5 . . ?
C182 C184 H18N 109.5 . . ?
C182 C184 H18O 109.5 . . ?
H18M C184 H18N 109.5 . . ?
H18M C184 H18O 109.5 . . ?
H18N C184 H18O 109.5 . . ?
Mg2 C185 Mg3 117.9(7) . . ?
Mg2 C185 H185 121.7 . . ?
Mg3 C185 H185 120.3 . . ?
C186 C185 Mg2 74.5(10) . . ?
C186 C185 Mg3 71.8(10) . . ?
C186 C185 H185 126.5 . . ?
C189 C185 Mg2 69.0(12) . . ?
C189 C185 Mg3 73.1(14) . . ?
C189 C185 H185 126.5 . . ?
C189 C185 C186 107(2) . . ?
Mg2 C186 Mg3 119.5(6) . . ?
Mg2 C186 H186 122.8 . . ?
Mg3 C186 H186 117.5 . . ?
C185 C186 Mg2 72.8(10) . . ?
C185 C186 Mg3 76.9(11) . . ?
C185 C186 H186 125.9 . . ?
C185 C186 C187 108.1(17) . . ?
C187 C186 Mg2 70.2(8) . . ?
C187 C186 Mg3 71.6(9) . . ?
C187 C186 H186 125.9 . . ?
Mg2 C187 Mg3 125.1(7) . . ?
Mg2 C187 H187 120.9 . . ?
Mg3 C187 H187 113.8 . . ?
C186 C187 Mg2 76.3(8) . . ?
C186 C187 Mg3 76.0(9) . . ?
C186 C187 H187 126.1 . . ?
C188 C187 Mg2 68.4(9) . . ?
C188 C187 Mg3 76.5(10) . . ?
C188 C187 C186 107.8(15) . . ?
C188 C187 H187 126.1 . . ?
Mg2 C188 Mg3 127.6(7) . . ?
Mg2 C188 H188 113.7 . . ?
Mg3 C188 H188 118.7 . . ?
C187 C188 Mg2 77.5(10) . . ?
C187 C188 Mg3 71.7(10) . . ?
C187 C188 H188 126.5 . . ?
C187 C188 C189 106.9(17) . . ?
C189 C188 Mg2 74.8(13) . . ?
C189 C188 Mg3 75.0(12) . . ?
C189 C188 H188 126.5 . . ?
Mg2 C189 Mg3 124.0(10) . . ?
Mg2 C189 H189 118.4 . . ?
Mg3 C189 H189 117.1 . . ?
C185 C189 Mg2 78.1(12) . . ?
C185 C189 Mg3 76.3(14) . . ?
C185 C189 C188 110.2(19) . . ?
C185 C189 H189 124.9 . . ?
C188 C189 Mg2 70.2(12) . . ?
C188 C189 Mg3 73.4(13) . . ?
C188 C189 H189 124.9 . . ?
C191 C192 H192 120.0 . . ?
C191 C192 C193 120.0 . . ?
C193 C192 H192 120.0 . . ?
C192 C191 H191 120.0 . . ?
C192 C191 C190 120.0 . . ?
C190 C191 H191 120.0 . . ?
C191 C190 C197 117.3(5) . . ?
C81 C190 C191 120.0 . . ?
C81 C190 C197 121.4(5) . . ?
C82 C81 N4 117.8(3) . . ?
C190 C81 N4 119.1(2) . . ?
C190 C81 C86 120.0 . . ?
C86 C81 N4 120.49(19) . . ?
C86 C81 C82 121.1(3) . . ?
C85 C86 C87 120.2(5) . . ?
C81 C86 C85 117.2(3) . . ?
C81 C86 C87 122.5(4) . . ?
C81 C86 C194 120.9(8) . . ?
C193 C86 C81 120.0 . . ?
C193 C86 C194 119.1(8) . . ?
C192 C193 H193 120.0 . . ?
C86 C193 C192 120.0 . . ?
C86 C193 H193 120.0 . . ?
C86 C194 H194 103.0 . . ?
C195 C194 C86 116.0(10) . . ?
C195 C194 H194 103.0 . . ?
C195 C194 C196 108.9(14) . . ?
C196 C194 C86 120.4(15) . . ?
C196 C194 H194 103.0 . . ?
C194 C195 H19D 109.5 . . ?
C194 C195 H19E 109.5 . . ?
C194 C195 H19F 109.5 . . ?
H19D C195 H19E 109.5 . . ?
H19D C195 H19F 109.5 . . ?
H19E C195 H19F 109.5 . . ?
C194 C196 H19G 109.5 . . ?
C194 C196 H19H 109.5 . . ?
C194 C196 H19I 109.5 . . ?
H19G C196 H19H 109.5 . . ?
H19G C196 H19I 109.5 . . ?
H19H C196 H19I 109.5 . . ?
C190 C197 H197 108.9 . . ?
C198 C197 C190 118.7(10) . . ?
C198 C197 H197 108.9 . . ?
C198 C197 C199 109.5(11) . . ?
C199 C197 C190 101.5(10) . . ?
C199 C197 H197 108.9 . . ?
C197 C198 H19J 109.5 . . ?
C197 C198 H19K 109.5 . . ?
C197 C198 H19L 109.5 . . ?
H19J C198 H19K 109.5 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
C197 C199 H19M 109.5 . . ?
C197 C199 H19N 109.5 . . ?
C197 C199 H19O 109.5 . . ?
H19M C199 H19N 109.5 . . ?
H19M C199 H19O 109.5 . . ?
H19N C199 H19O 109.5 . . ?
C103 C200 H200 108.8 . . ?
C103 C200 C201 111.5(19) . . ?
C103 C200 C202 107.8(14) . . ?
C201 C200 H200 108.8 . . ?
C201 C200 C202 111(2) . . ?
C202 C200 H200 108.8 . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C200 C202 H20D 109.5 . . ?
C200 C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C99 C203 H203 110.3 . . ?
C204 C203 C99 122(2) . . ?
C204 C203 H203 110.3 . . ?
C204 C203 C205 111(2) . . ?
C205 C203 C99 91.4(19) . . ?
C205 C203 H203 110.3 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C205 H20J 109.5 . . ?
C203 C205 H20K 109.5 . . ?
C203 C205 H20L 109.5 . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C168 C206 H206 107.4 . . ?
C207 C206 C168 107.5(9) . . ?
C207 C206 H206 107.4 . . ?
C207 C206 C208 106.4(8) . . ?
C208 C206 C168 120.2(7) . . ?
C208 C206 H206 107.4 . . ?
C206 C207 H20M 109.5 . . ?
C206 C207 H20N 109.5 . . ?
C206 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
C206 C208 H20P 109.5 . . ?
C206 C208 H20Q 109.5 . . ?
C206 C208 H20R 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
C172 C209 H20S 109.5 . . ?
C172 C209 H20T 109.5 . . ?
C172 C209 H20U 109.5 . . ?
H20S C209 H20T 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
C172 C210 H21D 109.5 . . ?
C172 C210 H21E 109.5 . . ?
C172 C210 H21F 109.5 . . ?
H21D C210 H21E 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 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 F2 C37 C36 -170.8(2) . . . . ?
Mg1 F2 C37 C38 9.9(5) . . . . ?
Mg1 N1 C7 C6 -166.94(15) . . . . ?
Mg1 N1 C7 C8 12.5(3) . . . . ?
Mg1 N1 C11 C12 86.7(2) . . . . ?
Mg1 N1 C11 C16 -91.18(19) . . . . ?
Mg1 N2 C9 C8 -7.2(3) . . . . ?
Mg1 N2 C9 C10 172.94(14) . . . . ?
Mg1 N2 C23 C24 -80.8(2) . . . . ?
Mg1 N2 C23 C28 95.47(19) . . . . ?
Mg1 C1 C2 Mg4 -129.65(11) . . . 1_554 ?
Mg1 C1 C2 C3 -63.8(2) . . . . ?
Mg1 C1 C5 Mg4 128.55(10) . . . 1_554 ?
Mg1 C1 C5 C4 63.20(19) . . . . ?
Mg1 C2 C3 Mg4 -132.87(11) . . . 1_554 ?
Mg1 C2 C3 C4 -66.5(2) . . . . ?
Mg1 C3 C4 Mg4 -133.39(12) . . . 1_554 ?
Mg1 C3 C4 C5 -67.6(2) . . . . ?
Mg1 C4 C5 Mg4 -130.63(11) . . . 1_554 ?
Mg1 C4 C5 C1 -65.29(19) . . . . ?
Mg1 C175 C176 Mg4 -132.8(5) . . . 1_554 ?
Mg1 C175 C176 C177 -66.9(11) . . . . ?
Mg1 C175 C179 Mg4 134.9(5) . . . 1_554 ?
Mg1 C175 C179 C178 67.2(10) . . . . ?
Mg1 C176 C177 Mg4 -127.8(5) . . . 1_554 ?
Mg1 C176 C177 C178 -65.6(10) . . . . ?
Mg1 C177 C178 Mg4 -129.5(5) . . . 1_554 ?
Mg1 C177 C178 C179 -66.7(10) . . . . ?
Mg1 C178 C179 Mg4 -133.5(5) . . . 1_554 ?
Mg1 C178 C179 C175 -67.5(10) . . . . ?
Mg2 F7 C43 C42 -96.6(5) . . . . ?
Mg2 F7 C43 C44 83.7(5) . . . . ?
Mg2 N3 C65 C64 165.89(15) . . . . ?
Mg2 N3 C65 C66 -14.8(3) . . . . ?
Mg2 N3 C69 C70 -92.7(2) . . . . ?
Mg2 N3 C69 C74 85.5(2) . . . . ?
Mg2 N4 C67 C66 12.4(3) . . . . ?
Mg2 N4 C67 C68 -167.92(15) . . . . ?
Mg2 N4 C81 C82 -86.2(4) . . . . ?
Mg2 N4 C81 C190 -102.8(3) . . . . ?
Mg2 N4 C81 C86 84.8(2) . . . . ?
Mg2 C59 C60 Mg3 -134.09(14) . . . . ?
Mg2 C59 C60 C61 -64.3(3) . . . . ?
Mg2 C59 C63 Mg3 134.44(16) . . . . ?
Mg2 C59 C63 C62 67.9(4) . . . . ?
Mg2 C60 C61 Mg3 -130.10(13) . . . . ?
Mg2 C60 C61 C62 -63.2(3) . . . . ?
Mg2 C61 C62 Mg3 -128.68(14) . . . . ?
Mg2 C61 C62 C63 -66.0(3) . . . . ?
Mg2 C62 C63 Mg3 -131.6(2) . . . . ?
Mg2 C62 C63 C59 -69.2(4) . . . . ?
Mg2 C185 C186 Mg3 -127.0(4) . . . . ?
Mg2 C185 C186 C187 -61.6(11) . . . . ?
Mg2 C185 C189 Mg3 129.8(6) . . . . ?
Mg2 C185 C189 C188 63.5(16) . . . . ?
Mg2 C186 C187 Mg3 -132.2(5) . . . . ?
Mg2 C186 C187 C188 -61.6(11) . . . . ?
Mg2 C187 C188 Mg3 -137.0(6) . . . . ?
Mg2 C187 C188 C189 -69.6(14) . . . . ?
Mg2 C188 C189 Mg3 -136.6(6) . . . . ?
Mg2 C188 C189 C185 -68.5(17) . . . . ?
Mg3 F22 C124 C123 103.5(4) . . . . ?
Mg3 F22 C124 C125 -77.1(4) . . . . ?
Mg3 N5 C94 C93 172.31(15) . . . . ?
Mg3 N5 C94 C95 -9.9(3) . . . . ?
Mg3 N5 C98 C99 101.0(2) . . . . ?
Mg3 N5 C98 C103 -77.1(2) . . . . ?
Mg3 N6 C96 C95 16.9(3) . . . . ?
Mg3 N6 C96 C97 -163.80(15) . . . . ?
Mg3 N6 C110 C111 -86.7(2) . . . . ?
Mg3 N6 C110 C115 90.1(2) . . . . ?
Mg3 C59 C60 Mg2 134.09(14) . . . . ?
Mg3 C59 C60 C61 69.8(3) . . . . ?
Mg3 C59 C63 Mg2 -134.44(16) . . . . ?
Mg3 C59 C63 C62 -66.6(4) . . . . ?
Mg3 C60 C61 Mg2 130.10(13) . . . . ?
Mg3 C60 C61 C62 66.9(3) . . . . ?
Mg3 C61 C62 Mg2 128.68(14) . . . . ?
Mg3 C61 C62 C63 62.7(4) . . . . ?
Mg3 C62 C63 Mg2 131.6(2) . . . . ?
Mg3 C62 C63 C59 62.4(3) . . . . ?
Mg3 C185 C186 Mg2 127.0(4) . . . . ?
Mg3 C185 C186 C187 65.3(11) . . . . ?
Mg3 C185 C189 Mg2 -129.8(6) . . . . ?
Mg3 C185 C189 C188 -66.3(16) . . . . ?
Mg3 C186 C187 Mg2 132.2(5) . . . . ?
Mg3 C186 C187 C188 70.6(12) . . . . ?
Mg3 C187 C188 Mg2 137.0(6) . . . . ?
Mg3 C187 C188 C189 67.4(14) . . . . ?
Mg3 C188 C189 Mg2 136.6(6) . . . . ?
Mg3 C188 C189 C185 68.1(17) . . . . ?
Mg4 F27 C130 C129 -175.3(3) . . . . ?
Mg4 F27 C130 C131 4.6(5) . . . . ?
Mg4 N7 C147 C146 -166.74(14) . . . . ?
Mg4 N7 C147 C148 11.7(2) . . . . ?
Mg4 N7 C151 C152 81.02(19) . . . . ?
Mg4 N7 C151 C156 -94.60(19) . . . . ?
Mg4 N8 C149 C148 -9.1(3) . . . . ?
Mg4 N8 C149 C150 173.36(16) . . . . ?
Mg4 N8 C163 C164 98.10(19) . . . . ?
Mg4 N8 C163 C168 -78.5(2) . . . . ?
Mg4 C1 C2 Mg1 129.65(11) 1_554 . . . ?
Mg4 C1 C2 C3 65.9(2) 1_554 . . . ?
Mg4 C1 C5 Mg1 -128.55(10) 1_554 . . . ?
Mg4 C1 C5 C4 -65.36(19) 1_554 . . . ?
Mg4 C2 C3 Mg1 132.87(11) 1_554 . . . ?
Mg4 C2 C3 C4 66.4(2) 1_554 . . . ?
Mg4 C3 C4 Mg1 133.39(12) 1_554 . . . ?
Mg4 C3 C4 C5 65.8(2) 1_554 . . . ?
Mg4 C4 C5 Mg1 130.63(11) 1_554 . . . ?
Mg4 C4 C5 C1 65.33(19) 1_554 . . . ?
Mg4 C175 C176 Mg1 132.8(5) 1_554 . . . ?
Mg4 C175 C176 C177 65.8(12) 1_554 . . . ?
Mg4 C175 C179 Mg1 -134.9(5) 1_554 . . . ?
Mg4 C175 C179 C178 -67.6(9) 1_554 . . . ?
Mg4 C176 C177 Mg1 127.8(5) 1_554 . . . ?
Mg4 C176 C177 C178 62.2(11) 1_554 . . . ?
Mg4 C177 C178 Mg1 129.5(5) 1_554 . . . ?
Mg4 C177 C178 C179 62.7(9) 1_554 . . . ?
Mg4 C178 C179 Mg1 133.5(5) 1_554 . . . ?
Mg4 C178 C179 C175 66.0(9) 1_554 . . . ?
F1 C36 C37 F2 0.9(3) . . . . ?
F1 C36 C37 C38 -179.83(16) . . . . ?
F2 C37 C38 F3 1.1(3) . . . . ?
F2 C37 C38 C39 179.77(16) . . . . ?
F3 C38 C39 F4 -1.4(3) . . . . ?
F3 C38 C39 C40 176.60(17) . . . . ?
F4 C39 C40 F5 1.3(3) . . . . ?
F4 C39 C40 C35 179.33(17) . . . . ?
F6 C42 C43 F7 1.0(3) . . . . ?
F6 C42 C43 C44 -179.22(18) . . . . ?
F7 C43 C44 F8 0.9(3) . . . . ?
F7 C43 C44 C45 -179.16(19) . . . . ?
F8 C44 C45 F9 -2.0(3) . . . . ?
F8 C44 C45 C46 178.11(19) . . . . ?
F9 C45 C46 F10 0.0(3) . . . . ?
F9 C45 C46 C41 -179.80(18) . . . . ?
F11 C48 C49 F12 -1.3(3) . . . . ?
F11 C48 C49 C50 178.75(18) . . . . ?
F12 C49 C50 F13 -0.1(3) . . . . ?
F12 C49 C50 C51 179.56(18) . . . . ?
F13 C50 C51 F14 0.0(3) . . . . ?
F13 C50 C51 C52 -179.51(18) . . . . ?
F14 C51 C52 F15 0.3(3) . . . . ?
F14 C51 C52 C47 -179.32(17) . . . . ?
F16 C54 C55 F17 -0.4(3) . . . . ?
F16 C54 C55 C56 -178.85(18) . . . . ?
F17 C55 C56 F18 0.6(3) . . . . ?
F17 C55 C56 C57 -177.90(19) . . . . ?
F18 C56 C57 F19 1.4(3) . . . . ?
F18 C56 C57 C58 -178.35(19) . . . . ?
F19 C57 C58 F20 -0.3(3) . . . . ?
F19 C57 C58 C53 178.69(19) . . . . ?
F21 C123 C124 F22 -2.8(3) . . . . ?
F21 C123 C124 C125 177.75(18) . . . . ?
F22 C124 C125 F23 1.2(3) . . . . ?
F22 C124 C125 C126 -179.57(18) . . . . ?
F23 C125 C126 F24 1.2(3) . . . . ?
F23 C125 C126 C127 -178.93(19) . . . . ?
F24 C126 C127 F25 -1.0(3) . . . . ?
F24 C126 C127 C122 178.40(18) . . . . ?
F26 C129 C130 F27 -1.1(3) . . . . ?
F26 C129 C130 C131 178.99(16) . . . . ?
F27 C130 C131 F28 -0.6(3) . . . . ?
F27 C130 C131 C132 -179.75(17) . . . . ?
F28 C131 C132 F29 0.4(3) . . . . ?
F28 C131 C132 C133 -177.63(17) . . . . ?
F29 C132 C133 F30 -1.2(3) . . . . ?
F29 C132 C133 C128 180.00(17) . . . . ?
F31 C135 C136 F32 -0.1(3) . . . . ?
F31 C135 C136 C137 -179.56(19) . . . . ?
F32 C136 C137 F33 -1.1(3) . . . . ?
F32 C136 C137 C138 -179.6(2) . . . . ?
F33 C137 C138 F34 -0.7(3) . . . . ?
F33 C137 C138 C139 -178.58(19) . . . . ?
F34 C138 C139 F35 -0.2(3) . . . . ?
F34 C138 C139 C134 -178.85(19) . . . . ?
F36 C141 C142 F37 0.0(3) . . . . ?
F36 C141 C142 C143 -179.63(18) . . . . ?
F37 C142 C143 F38 -0.3(3) . . . . ?
F37 C142 C143 C144 179.42(18) . . . . ?
F38 C143 C144 F39 0.3(3) . . . . ?
F38 C143 C144 C145 179.92(19) . . . . ?
F39 C144 C145 F40 1.1(3) . . . . ?
F39 C144 C145 C140 -178.93(18) . . . . ?
N1 C7 C8 C9 7.4(3) . . . . ?
N1 C11 C12 C13 -176.56(18) . . . . ?
N1 C11 C12 C20 5.1(3) . . . . ?
N1 C11 C12 C182 -19.1(11) . . . . ?
N1 C11 C16 C15 178.20(18) . . . . ?
N1 C11 C16 C17 -1.4(3) . . . . ?
N2 C23 C24 C25 177.46(18) . . . . ?
N2 C23 C24 C32 -3.5(3) . . . . ?
N2 C23 C28 C27 -178.12(19) . . . . ?
N2 C23 C28 C29 2.4(3) . . . . ?
N3 C65 C66 C67 -11.0(3) . . . . ?
N3 C69 C70 C71 179.2(2) . . . . ?
N3 C69 C70 C78 -2.6(3) . . . . ?
N3 C69 C74 C73 179.94(19) . . . . ?
N3 C69 C74 C75 1.2(3) . . . . ?
N4 C81 C86 C85 -173.5(4) . . . . ?
N4 C81 C86 C87 11.4(4) . . . . ?
N4 C81 C86 C193 172.3(4) . . . . ?
N4 C81 C86 C194 -7.8(7) . . . . ?
N5 C94 C95 C96 -14.1(3) . . . . ?
N5 C98 C99 C100 -179.1(3) . . . . ?
N5 C98 C99 C107 2.1(5) . . . . ?
N5 C98 C99 C203 -27.7(14) . . . . ?
N5 C98 C103 C102 178.4(2) . . . . ?
N5 C98 C103 C104 -0.9(4) . . . . ?
N5 C98 C103 C200 -18.5(10) . . . . ?
N6 C110 C111 C112 177.60(19) . . . . ?
N6 C110 C111 C119 -3.4(3) . . . . ?
N6 C110 C115 C114 -176.9(2) . . . . ?
N6 C110 C115 C116 3.5(3) . . . . ?
N7 C147 C148 C149 9.0(3) . . . . ?
N7 C151 C152 C153 -176.62(18) . . . . ?
N7 C151 C152 C160 3.4(3) . . . . ?
N7 C151 C156 C155 177.24(18) . . . . ?
N7 C151 C156 C157 -3.4(3) . . . . ?
N8 C163 C164 C165 -177.69(18) . . . . ?
N8 C163 C164 C172 1.3(3) . . . . ?
N8 C163 C168 C167 176.75(18) . . . . ?
N8 C163 C168 C169 2.8(4) . . . . ?
N8 C163 C168 C206 -19.7(6) . . . . ?
C6 C7 C8 C9 -173.2(2) . . . . ?
C7 N1 C11 C12 -93.9(2) . . . . ?
C7 N1 C11 C16 88.3(2) . . . . ?
C7 C8 C9 N2 -10.4(3) . . . . ?
C7 C8 C9 C10 169.4(2) . . . . ?
C9 N2 C23 C24 103.9(2) . . . . ?
C9 N2 C23 C28 -79.8(2) . . . . ?
C11 N1 C7 C6 13.6(3) . . . . ?
C11 N1 C7 C8 -166.92(18) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C11 C12 C20 C21 -115.2(3) . . . . ?
C11 C12 C20 C22 122.6(3) . . . . ?
C11 C12 C182 C183 -140(2) . . . . ?
C11 C12 C182 C184 100.4(16) . . . . ?
C11 C16 C17 C18 148.3(3) . . . . ?
C11 C16 C17 C19 -86.6(3) . . . . ?
C11 C16 C17 C180 -124.1(8) . . . . ?
C11 C16 C17 C181 118.8(10) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C12 C11 C16 C17 -179.25(19) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C12 C20 C21 66.6(4) . . . . ?
C13 C12 C20 C22 -55.6(4) . . . . ?
C13 C12 C182 C183 18(3) . . . . ?
C13 C12 C182 C184 -102.0(16) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 -1.2(3) . . . . ?
C14 C15 C16 C17 178.4(2) . . . . ?
C15 C16 C17 C18 -31.3(4) . . . . ?
C15 C16 C17 C19 93.8(3) . . . . ?
C15 C16 C17 C180 56.3(8) . . . . ?
C15 C16 C17 C181 -60.8(10) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
C16 C11 C12 C20 -177.1(2) . . . . ?
C16 C11 C12 C182 158.7(11) . . . . ?
C23 N2 C9 C8 168.14(18) . . . . ?
C23 N2 C9 C10 -11.7(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C24 C32 C33 -95.9(3) . . . . ?
C23 C24 C32 C34 139.7(2) . . . . ?
C23 C28 C29 C30 113.1(2) . . . . ?
C23 C28 C29 C31 -123.5(2) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
C24 C23 C28 C29 178.5(2) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C25 C24 C32 C33 83.1(3) . . . . ?
C25 C24 C32 C34 -41.3(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C23 1.1(3) . . . . ?
C26 C27 C28 C29 -179.3(2) . . . . ?
C27 C28 C29 C30 -66.4(3) . . . . ?
C27 C28 C29 C31 57.0(3) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
C28 C23 C24 C32 -179.65(19) . . . . ?
C32 C24 C25 C26 -178.9(2) . . . . ?
C35 C36 C37 F2 -177.31(16) . . . . ?
C35 C36 C37 C38 1.9(3) . . . . ?
C36 C35 C40 F5 178.82(16) . . . . ?
C36 C35 C40 C39 0.9(3) . . . . ?
C36 C35 B1 C41 61.8(2) . . . . ?
C36 C35 B1 C47 178.12(16) . . . . ?
C36 C35 B1 C53 -60.3(2) . . . . ?
C36 C37 C38 F3 -178.16(17) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 F4 179.97(17) . . . . ?
C37 C38 C39 C40 -2.1(3) . . . . ?
C38 C39 C40 F5 -176.66(17) . . . . ?
C38 C39 C40 C35 1.4(3) . . . . ?
C40 C35 C36 F1 179.29(16) . . . . ?
C40 C35 C36 C37 -2.5(3) . . . . ?
C40 C35 B1 C41 -129.72(19) . . . . ?
C40 C35 B1 C47 -13.4(3) . . . . ?
C40 C35 B1 C53 108.2(2) . . . . ?
C41 C42 C43 F7 -178.29(18) . . . . ?
C41 C42 C43 C44 1.5(3) . . . . ?
C42 C41 C46 F10 -177.53(17) . . . . ?
C42 C41 C46 C45 2.2(3) . . . . ?
C42 C41 B1 C35 -172.19(17) . . . . ?
C42 C41 B1 C47 64.4(2) . . . . ?
C42 C41 B1 C53 -57.3(2) . . . . ?
C42 C43 C44 F8 -178.84(19) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 F9 178.08(19) . . . . ?
C43 C44 C45 C46 -1.8(3) . . . . ?
C44 C45 C46 F10 179.87(18) . . . . ?
C44 C45 C46 C41 0.1(3) . . . . ?
C46 C41 C42 F6 177.70(17) . . . . ?
C46 C41 C42 C43 -3.0(3) . . . . ?
C46 C41 B1 C35 15.7(3) . . . . ?
C46 C41 B1 C47 -107.8(2) . . . . ?
C46 C41 B1 C53 130.6(2) . . . . ?
C47 C48 C49 F12 179.02(18) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C47 C52 F15 178.95(16) . . . . ?
C48 C47 C52 C51 -1.4(3) . . . . ?
C48 C47 B1 C35 127.98(19) . . . . ?
C48 C47 B1 C41 -109.1(2) . . . . ?
C48 C47 B1 C53 13.0(3) . . . . ?
C48 C49 C50 F13 179.89(18) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C49 C50 C51 F14 -179.68(18) . . . . ?
C49 C50 C51 C52 0.8(3) . . . . ?
C50 C51 C52 F15 179.80(17) . . . . ?
C50 C51 C52 C47 0.1(3) . . . . ?
C52 C47 C48 F11 -177.88(16) . . . . ?
C52 C47 C48 C49 1.8(3) . . . . ?
C52 C47 B1 C35 -59.5(2) . . . . ?
C52 C47 B1 C41 63.4(2) . . . . ?
C52 C47 B1 C53 -174.46(16) . . . . ?
C53 C54 C55 F17 178.52(18) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C53 C58 F20 -178.96(17) . . . . ?
C54 C53 C58 C57 2.0(3) . . . . ?
C54 C53 B1 C35 111.6(2) . . . . ?
C54 C53 B1 C41 -10.4(3) . . . . ?
C54 C53 B1 C47 -125.7(2) . . . . ?
C54 C55 C56 F18 179.01(19) . . . . ?
C54 C55 C56 C57 0.5(3) . . . . ?
C55 C56 C57 F19 179.92(19) . . . . ?
C55 C56 C57 C58 0.1(3) . . . . ?
C56 C57 C58 F20 179.44(18) . . . . ?
C56 C57 C58 C53 -1.5(3) . . . . ?
C58 C53 C54 F16 177.59(17) . . . . ?
C58 C53 C54 C55 -1.3(3) . . . . ?
C58 C53 B1 C35 -62.7(2) . . . . ?
C58 C53 B1 C41 175.28(16) . . . . ?
C58 C53 B1 C47 60.0(2) . . . . ?
C64 C65 C66 C67 168.3(2) . . . . ?
C65 N3 C69 C70 82.0(2) . . . . ?
C65 N3 C69 C74 -99.8(2) . . . . ?
C65 C66 C67 N4 12.4(3) . . . . ?
C65 C66 C67 C68 -167.3(2) . . . . ?
C67 N4 C81 C82 95.3(4) . . . . ?
C67 N4 C81 C190 78.8(3) . . . . ?
C67 N4 C81 C86 -93.6(3) . . . . ?
C69 N3 C65 C64 -9.0(3) . . . . ?
C69 N3 C65 C66 170.30(19) . . . . ?
C69 C70 C71 C72 0.5(4) . . . . ?
C69 C70 C78 C79 106.0(2) . . . . ?
C69 C70 C78 C80 -130.3(2) . . . . ?
C69 C74 C75 C76 76.3(2) . . . . ?
C69 C74 C75 C77 -159.8(2) . . . . ?
C70 C69 C74 C73 -1.9(3) . . . . ?
C70 C69 C74 C75 179.41(19) . . . . ?
C70 C71 C72 C73 -1.3(4) . . . . ?
C71 C70 C78 C79 -75.9(3) . . . . ?
C71 C70 C78 C80 47.8(3) . . . . ?
C71 C72 C73 C74 0.5(4) . . . . ?
C72 C73 C74 C69 1.1(3) . . . . ?
C72 C73 C74 C75 179.8(2) . . . . ?
C73 C74 C75 C76 -102.3(2) . . . . ?
C73 C74 C75 C77 21.5(3) . . . . ?
C74 C69 C70 C71 1.1(3) . . . . ?
C74 C69 C70 C78 179.2(2) . . . . ?
C78 C70 C71 C72 -177.7(2) . . . . ?
C93 C94 C95 C96 163.8(2) . . . . ?
C94 N5 C98 C99 -78.1(3) . . . . ?
C94 N5 C98 C103 103.8(2) . . . . ?
C94 C95 C96 N6 10.0(3) . . . . ?
C94 C95 C96 C97 -169.3(2) . . . . ?
C96 N6 C110 C111 99.9(2) . . . . ?
C96 N6 C110 C115 -83.3(2) . . . . ?
C98 N5 C94 C93 -8.6(3) . . . . ?
C98 N5 C94 C95 169.21(19) . . . . ?
C98 C99 C100 C101 0.5(5) . . . . ?
C98 C99 C107 C108 -112.1(3) . . . . ?
C98 C99 C107 C109 126.1(4) . . . . ?
C98 C99 C203 C204 -127(2) . . . . ?
C98 C99 C203 C205 116.9(14) . . . . ?
C98 C103 C104 C105 151.2(4) . . . . ?
C98 C103 C104 C106 -83.9(5) . . . . ?
C98 C103 C200 C201 123.2(19) . . . . ?
C98 C103 C200 C202 -114.6(18) . . . . ?
C99 C98 C103 C102 0.4(4) . . . . ?
C99 C98 C103 C104 -179.0(3) . . . . ?
C99 C98 C103 C200 163.4(9) . . . . ?
C99 C100 C101 C102 0.6(5) . . . . ?
C100 C99 C107 C108 69.1(5) . . . . ?
C100 C99 C107 C109 -52.8(6) . . . . ?
C100 C99 C203 C204 25(3) . . . . ?
C100 C99 C203 C205 -91.0(19) . . . . ?
C100 C101 C102 C103 -1.2(5) . . . . ?
C101 C102 C103 C98 0.8(4) . . . . ?
C101 C102 C103 C104 -179.9(3) . . . . ?
C101 C102 C103 C200 -163.1(10) . . . . ?
C102 C103 C104 C105 -28.2(6) . . . . ?
C102 C103 C104 C106 96.8(4) . . . . ?
C102 C103 C200 C201 -73.7(19) . . . . ?
C102 C103 C200 C202 49(2) . . . . ?
C103 C98 C99 C100 -1.0(4) . . . . ?
C103 C98 C99 C107 -179.9(3) . . . . ?
C103 C98 C99 C203 150.4(13) . . . . ?
C110 N6 C96 C95 -169.47(19) . . . . ?
C110 N6 C96 C97 9.8(3) . . . . ?
C110 C111 C112 C113 -0.9(4) . . . . ?
C110 C111 C119 C120 159.6(2) . . . . ?
C110 C111 C119 C121 -76.6(3) . . . . ?
C110 C115 C116 C117 -108.3(2) . . . . ?
C110 C115 C116 C118 127.9(2) . . . . ?
C111 C110 C115 C114 -0.3(3) . . . . ?
C111 C110 C115 C116 -179.8(2) . . . . ?
C111 C112 C113 C114 0.3(5) . . . . ?
C112 C111 C119 C120 -21.5(3) . . . . ?
C112 C111 C119 C121 102.3(2) . . . . ?
C112 C113 C114 C115 0.3(5) . . . . ?
C113 C114 C115 C110 -0.3(4) . . . . ?
C113 C114 C115 C116 179.2(3) . . . . ?
C114 C115 C116 C117 72.2(3) . . . . ?
C114 C115 C116 C118 -51.6(3) . . . . ?
C115 C110 C111 C112 0.9(3) . . . . ?
C115 C110 C111 C119 179.81(19) . . . . ?
C119 C111 C112 C113 -179.9(2) . . . . ?
C122 C123 C124 F22 177.31(18) . . . . ?
C122 C123 C124 C125 -2.1(3) . . . . ?
C123 C122 C127 F25 178.77(17) . . . . ?
C123 C122 C127 C126 -0.6(3) . . . . ?
C123 C122 B2 C128 171.59(17) . . . . ?
C123 C122 B2 C134 55.9(2) . . . . ?
C123 C122 B2 C140 -66.1(2) . . . . ?
C123 C124 C125 F23 -179.38(19) . . . . ?
C123 C124 C125 C126 -0.1(3) . . . . ?
C124 C125 C126 F24 -178.03(19) . . . . ?
C124 C125 C126 C127 1.8(3) . . . . ?
C125 C126 C127 F25 179.11(18) . . . . ?
C125 C126 C127 C122 -1.5(3) . . . . ?
C127 C122 C123 F21 -177.46(17) . . . . ?
C127 C122 C123 C124 2.4(3) . . . . ?
C127 C122 B2 C128 -17.4(3) . . . . ?
C127 C122 B2 C134 -133.2(2) . . . . ?
C127 C122 B2 C140 104.9(2) . . . . ?
C128 C129 C130 F27 178.34(17) . . . . ?
C128 C129 C130 C131 -1.6(3) . . . . ?
C129 C128 C133 F30 -178.15(16) . . . . ?
C129 C128 C133 C132 0.6(3) . . . . ?
C129 C128 B2 C122 -61.0(2) . . . . ?
C129 C128 B2 C134 61.5(2) . . . . ?
C129 C128 B2 C140 -175.92(17) . . . . ?
C129 C130 C131 F28 179.29(17) . . . . ?
C129 C130 C131 C132 0.2(3) . . . . ?
C130 C131 C132 F29 179.55(17) . . . . ?
C130 C131 C132 C133 1.5(3) . . . . ?
C131 C132 C133 F30 176.86(17) . . . . ?
C131 C132 C133 C128 -2.0(3) . . . . ?
C133 C128 C129 F26 -179.43(16) . . . . ?
C133 C128 C129 C130 1.1(3) . . . . ?
C133 C128 B2 C122 127.8(2) . . . . ?
C133 C128 B2 C134 -109.6(2) . . . . ?
C133 C128 B2 C140 12.9(3) . . . . ?
C134 C135 C136 F32 -179.14(19) . . . . ?
C134 C135 C136 C137 1.4(3) . . . . ?
C135 C134 C139 F35 -176.62(17) . . . . ?
C135 C134 C139 C138 2.0(3) . . . . ?
C135 C134 B2 C122 -173.96(17) . . . . ?
C135 C134 B2 C128 64.0(2) . . . . ?
C135 C134 B2 C140 -59.0(2) . . . . ?
C135 C136 C137 F33 178.4(2) . . . . ?
C135 C136 C137 C138 -0.2(3) . . . . ?
C136 C137 C138 F34 177.9(2) . . . . ?
C136 C137 C138 C139 0.0(3) . . . . ?
C137 C138 C139 F35 177.70(18) . . . . ?
C137 C138 C139 C134 -1.0(3) . . . . ?
C139 C134 C135 F31 178.79(17) . . . . ?
C139 C134 C135 C136 -2.2(3) . . . . ?
C139 C134 B2 C122 11.3(3) . . . . ?
C139 C134 B2 C128 -110.7(2) . . . . ?
C139 C134 B2 C140 126.3(2) . . . . ?
C140 C141 C142 F37 179.89(18) . . . . ?
C140 C141 C142 C143 0.3(3) . . . . ?
C141 C140 C145 F40 178.05(17) . . . . ?
C141 C140 C145 C144 -2.0(3) . . . . ?
C141 C140 B2 C122 -63.2(2) . . . . ?
C141 C140 B2 C128 58.4(2) . . . . ?
C141 C140 B2 C134 174.57(16) . . . . ?
C141 C142 C143 F38 179.30(18) . . . . ?
C141 C142 C143 C144 -0.9(3) . . . . ?
C142 C143 C144 F39 -179.51(19) . . . . ?
C142 C143 C144 C145 0.2(3) . . . . ?
C143 C144 C145 F40 -178.61(18) . . . . ?
C143 C144 C145 C140 1.4(3) . . . . ?
C145 C140 C141 F36 -178.98(17) . . . . ?
C145 C140 C141 C142 1.1(3) . . . . ?
C145 C140 B2 C122 109.2(2) . . . . ?
C145 C140 B2 C128 -129.2(2) . . . . ?
C145 C140 B2 C134 -13.0(3) . . . . ?
C146 C147 C148 C149 -172.5(2) . . . . ?
C147 N7 C151 C152 -100.6(2) . . . . ?
C147 N7 C151 C156 83.7(2) . . . . ?
C147 C148 C149 N8 -10.5(3) . . . . ?
C147 C148 C149 C150 167.0(2) . . . . ?
C149 N8 C163 C164 -79.8(2) . . . . ?
C149 N8 C163 C168 103.6(2) . . . . ?
C151 N7 C147 C146 14.9(3) . . . . ?
C151 N7 C147 C148 -166.66(17) . . . . ?
C151 C152 C153 C154 -0.2(3) . . . . ?
C151 C152 C160 C161 -126.8(2) . . . . ?
C151 C152 C160 C162 109.4(2) . . . . ?
C151 C156 C157 C158 -101.4(2) . . . . ?
C151 C156 C157 C159 135.8(2) . . . . ?
C152 C151 C156 C155 1.7(3) . . . . ?
C152 C151 C156 C157 -178.97(19) . . . . ?
C152 C153 C154 C155 0.9(4) . . . . ?
C153 C152 C160 C161 53.2(3) . . . . ?
C153 C152 C160 C162 -70.6(3) . . . . ?
C153 C154 C155 C156 -0.3(4) . . . . ?
C154 C155 C156 C151 -1.0(3) . . . . ?
C154 C155 C156 C157 179.6(2) . . . . ?
C155 C156 C157 C158 78.0(3) . . . . ?
C155 C156 C157 C159 -44.8(3) . . . . ?
C156 C151 C152 C153 -1.1(3) . . . . ?
C156 C151 C152 C160 178.95(19) . . . . ?
C160 C152 C153 C154 179.8(2) . . . . ?
C163 N8 C149 C148 168.85(18) . . . . ?
C163 N8 C149 C150 -8.7(3) . . . . ?
C163 C164 C165 C166 1.1(3) . . . . ?
C163 C164 C172 C173 127.8(3) . . . . ?
C163 C164 C172 C174 -109.6(3) . . . . ?
C163 C164 C172 C209 88.9(13) . . . . ?
C163 C164 C172 C210 -137.3(11) . . . . ?
C163 C168 C169 C170 147.9(4) . . . . ?
C163 C168 C169 C171 -89.0(5) . . . . ?
C163 C168 C206 C207 125.5(8) . . . . ?
C163 C168 C206 C208 -112.8(10) . . . . ?
C164 C163 C168 C167 0.2(3) . . . . ?
C164 C163 C168 C169 -173.7(3) . . . . ?
C164 C163 C168 C206 163.8(5) . . . . ?
C164 C165 C166 C167 0.0(4) . . . . ?
C165 C164 C172 C173 -53.3(3) . . . . ?
C165 C164 C172 C174 69.3(3) . . . . ?
C165 C164 C172 C209 -92.1(13) . . . . ?
C165 C164 C172 C210 41.6(11) . . . . ?
C165 C166 C167 C168 -0.9(4) . . . . ?
C166 C167 C168 C163 0.8(3) . . . . ?
C166 C167 C168 C169 174.8(3) . . . . ?
C166 C167 C168 C206 -162.7(6) . . . . ?
C167 C168 C169 C170 -26.0(6) . . . . ?
C167 C168 C169 C171 97.1(5) . . . . ?
C167 C168 C206 C207 -71.1(11) . . . . ?
C167 C168 C206 C208 50.6(13) . . . . ?
C168 C163 C164 C165 -1.2(3) . . . . ?
C168 C163 C164 C172 177.8(2) . . . . ?
C172 C164 C165 C166 -177.9(2) . . . . ?
B1 C35 C36 F1 -10.7(3) . . . . ?
B1 C35 C36 C37 167.47(17) . . . . ?
B1 C35 C40 F5 9.7(3) . . . . ?
B1 C35 C40 C39 -168.20(18) . . . . ?
B1 C41 C42 F6 4.6(3) . . . . ?
B1 C41 C42 C43 -176.14(18) . . . . ?
B1 C41 C46 F10 -5.1(3) . . . . ?
B1 C41 C46 C45 174.68(19) . . . . ?
B1 C47 C48 F11 -4.9(3) . . . . ?
B1 C47 C48 C49 174.75(18) . . . . ?
B1 C47 C52 F15 5.4(3) . . . . ?
B1 C47 C52 C51 -174.92(18) . . . . ?
B1 C53 C54 F16 3.1(3) . . . . ?
B1 C53 C54 C55 -175.82(19) . . . . ?
B1 C53 C58 F20 -3.9(3) . . . . ?
B1 C53 C58 C57 177.15(19) . . . . ?
B2 C122 C123 F21 -5.3(3) . . . . ?
B2 C122 C123 C124 174.56(18) . . . . ?
B2 C122 C127 F25 7.4(3) . . . . ?
B2 C122 C127 C126 -171.96(19) . . . . ?
B2 C128 C129 F26 8.3(3) . . . . ?
B2 C128 C129 C130 -171.17(18) . . . . ?
B2 C128 C133 F30 -6.6(3) . . . . ?
B2 C128 C133 C132 172.20(18) . . . . ?
B2 C134 C135 F31 3.3(3) . . . . ?
B2 C134 C135 C136 -177.74(19) . . . . ?
B2 C134 C139 F35 -1.6(3) . . . . ?
B2 C134 C139 C138 176.96(19) . . . . ?
B2 C140 C141 F36 -5.6(3) . . . . ?
B2 C140 C141 C142 174.51(18) . . . . ?
B2 C140 C145 F40 5.2(3) . . . . ?
B2 C140 C145 C144 -174.78(19) . . . . ?
C1 C2 C3 Mg1 66.4(2) . . . . ?
C1 C2 C3 Mg4 -66.4(2) . . . 1_554 ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C5 Mg1 -63.42(19) . . . . ?
C2 C1 C5 Mg4 65.13(19) . . . 1_554 ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C2 C3 C4 Mg1 67.5(2) . . . . ?
C2 C3 C4 Mg4 -65.9(2) . . . 1_554 ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 Mg1 65.5(2) . . . . ?
C3 C4 C5 Mg4 -65.1(2) . . . 1_554 ?
C3 C4 C5 C1 0.2(3) . . . . ?
C5 C1 C2 Mg1 63.96(19) . . . . ?
C5 C1 C2 Mg4 -65.70(19) . . . 1_554 ?
C5 C1 C2 C3 0.2(3) . . . . ?
C20 C12 C13 C14 176.3(3) . . . . ?
C59 C60 C61 Mg2 63.1(3) . . . . ?
C59 C60 C61 Mg3 -67.0(3) . . . . ?
C59 C60 C61 C62 -0.1(4) . . . . ?
C60 C59 C63 Mg2 -67.8(3) . . . . ?
C60 C59 C63 Mg3 66.6(3) . . . . ?
C60 C59 C63 C62 0.1(5) . . . . ?
C60 C61 C62 Mg2 66.1(3) . . . . ?
C60 C61 C62 Mg3 -62.6(3) . . . . ?
C60 C61 C62 C63 0.1(5) . . . . ?
C61 C62 C63 Mg2 69.1(3) . . . . ?
C61 C62 C63 Mg3 -62.5(3) . . . . ?
C61 C62 C63 C59 -0.1(6) . . . . ?
C63 C59 C60 Mg2 64.3(3) . . . . ?
C63 C59 C60 Mg3 -69.8(3) . . . . ?
C63 C59 C60 C61 0.0(5) . . . . ?
C82 C83 C84 C85 -3.4(10) . . . . ?
C82 C81 C86 C85 -2.7(7) . . . . ?
C82 C81 C86 C87 -177.8(5) . . . . ?
C83 C82 C90 C91 84.5(8) . . . . ?
C83 C82 C90 C92 -39.0(9) . . . . ?
C83 C82 C81 N4 176.3(5) . . . . ?
C83 C82 C81 C86 5.3(9) . . . . ?
C83 C84 C85 C86 6.2(11) . . . . ?
C84 C85 C86 C87 172.2(6) . . . . ?
C84 C85 C86 C81 -3.0(10) . . . . ?
C88 C87 C86 C85 -51.5(8) . . . . ?
C88 C87 C86 C81 123.4(6) . . . . ?
C89 C87 C86 C85 69.9(8) . . . . ?
C89 C87 C86 C81 -115.2(7) . . . . ?
C90 C82 C83 C84 -179.2(6) . . . . ?
C90 C82 C81 N4 -6.7(8) . . . . ?
C90 C82 C81 C86 -177.7(5) . . . . ?
C107 C99 C100 C101 179.4(4) . . . . ?
C175 C176 C177 Mg1 65.7(11) . . . . ?
C175 C176 C177 Mg4 -62.0(11) . . . 1_554 ?
C175 C176 C177 C178 0.2(18) . . . . ?
C176 C175 C179 Mg1 -67.2(10) . . . . ?
C176 C175 C179 Mg4 67.7(10) . . . 1_554 ?
C176 C175 C179 C178 0.0(15) . . . . ?
C176 C177 C178 Mg1 66.6(11) . . . . ?
C176 C177 C178 Mg4 -62.9(11) . . . 1_554 ?
C176 C177 C178 C179 -0.1(17) . . . . ?
C177 C178 C179 Mg1 67.6(10) . . . . ?
C177 C178 C179 Mg4 -65.9(10) . . . 1_554 ?
C177 C178 C179 C175 0.1(16) . . . . ?
C179 C175 C176 Mg1 66.8(10) . . . . ?
C179 C175 C176 Mg4 -65.9(9) . . . 1_554 ?
C179 C175 C176 C177 -0.1(17) . . . . ?
C182 C12 C13 C14 -160.2(12) . . . . ?
C185 C186 C187 Mg2 63.3(12) . . . . ?
C185 C186 C187 Mg3 -68.9(12) . . . . ?
C185 C186 C187 C188 1.7(19) . . . . ?
C186 C185 C189 Mg2 -65.4(14) . . . . ?
C186 C185 C189 Mg3 64.4(13) . . . . ?
C186 C185 C189 C188 -2(3) . . . . ?
C186 C187 C188 Mg2 66.8(11) . . . . ?
C186 C187 C188 Mg3 -70.2(11) . . . . ?
C186 C187 C188 C189 -3(2) . . . . ?
C187 C188 C189 Mg2 71.5(12) . . . . ?
C187 C188 C189 Mg3 -65.1(12) . . . . ?
C187 C188 C189 C185 3(2) . . . . ?
C189 C185 C186 Mg2 61.7(15) . . . . ?
C189 C185 C186 Mg3 -65.2(15) . . . . ?
C189 C185 C186 C187 0(2) . . . . ?
C192 C191 C190 C81 0.0 . . . . ?
C192 C191 C190 C197 -167.3(7) . . . . ?
C191 C192 C193 C86 0.0 . . . . ?
C191 C190 C81 N4 -172.4(4) . . . . ?
C191 C190 C81 C86 0.0 . . . . ?
C191 C190 C197 C198 41.3(12) . . . . ?
C191 C190 C197 C199 -78.5(10) . . . . ?
C190 C81 C86 C193 0.0 . . . . ?
C190 C81 C86 C194 179.9(7) . . . . ?
C81 N4 C67 C66 -169.11(18) . . . . ?
C81 N4 C67 C68 10.6(3) . . . . ?
C81 C82 C83 C84 -2.1(10) . . . . ?
C81 C82 C90 C91 -92.6(7) . . . . ?
C81 C82 C90 C92 143.9(7) . . . . ?
C81 C190 C197 C198 -125.7(9) . . . . ?
C81 C190 C197 C199 114.4(9) . . . . ?
C81 C86 C193 C192 0.0 . . . . ?
C81 C86 C194 C195 87.6(14) . . . . ?
C81 C86 C194 C196 -137.8(15) . . . . ?
C193 C192 C191 C190 0.0 . . . . ?
C193 C86 C194 C195 -92.6(13) . . . . ?
C193 C86 C194 C196 42.1(17) . . . . ?
C194 C86 C193 C192 -179.9(6) . . . . ?
C197 C190 C81 N4 -5.7(8) . . . . ?
C197 C190 C81 C86 166.7(7) . . . . ?
C203 C99 C100 C101 -152.0(14) . . . . ?

_olex2_date_sample_data_collection 2018-09-18
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_hasj180206a
_database_code_depnum_ccdc_archive 'CCDC 2073992'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H46 Mg N2'
_chemical_formula_sum            'C34 H46 Mg N2'
_chemical_formula_weight         507.04
_chemical_melting_point          ?
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2377(4)
_cell_length_b                   12.4708(7)
_cell_length_c                   13.7451(6)
_cell_angle_alpha                74.655(4)
_cell_angle_beta                 87.535(4)
_cell_angle_gamma                78.126(4)
_cell_volume                     1494.22(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.9320
_cell_measurement_theta_min      3.3100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.607
_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    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 5 0.1259
-3 -6 -6 0.0911
0 1 -8 0.1298
-3 -5 -8 0.0744
3 6 7 0.0845
-2 5 -4 0.1446
0 0 9 0.1217
3 -5 -6 0.0486
2 -5 4 0.1009
6 -1 0 0.0454
6 2 -2 0.1063
-5 -2 3 0.1329
4 7 2 0.1003
-1 6 7 0.0703
0 5 -5 0.1382
1 -6 -7 0.0577
-6 2 1 0.0810
-4 2 -5 0.1253
-6 0 -1 0.0767

_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9006
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.926
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  28.00   1.00    1.00    --  -41.15  38.00   0.00   94
  2  ω    -96.00  -3.00   1.00    1.00    --  -41.15 125.00  60.00   93
  3  ω   -113.00 -17.00   1.00    1.00    --  -41.15 -38.00-180.00   96
  4  ω     56.00 116.00   1.00    1.00    --  104.96 -30.00 -60.00   60
  5  ω     80.00 177.00   1.00    1.00    --  104.96  45.00  90.00   97
  6  ω    121.00 169.00   1.00    1.00    --  104.96 125.00  60.00   48
  7  ω     87.00 178.00   1.00    1.00    --  104.96  30.00 150.00   91
  8  ω     41.00 121.00   1.00    1.00    --  104.96-125.00 -60.00   80
  9  ω     32.00 137.00   1.00    1.00    --  104.96 -77.00  90.00  105
 10  ω     29.00 132.00   1.00    1.00    --  104.96 -30.00 120.00  103
 11  ω     22.00 108.00   1.00    1.00    --  104.96 -94.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5118
_reflns_number_total             5648
_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         0.266
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+0.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1384
_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, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H5D)=Sof(H5E)=Sof(H5F)=1-FVAR(1)
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C17(H12), C32(H27), C20(H15), C29(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H3), C13(H8), C2(H33), C27(H22), C14(H9), C1(H34), C15(H10), C25(H20),
 C26(H21), C4(H31), C3(H32), C5(H30)
3.c Idealised Me refined as rotating group:
 C6(H1A,H1B,H1C), C19(H13A,H13B,H13C), C18(H14A,H14B,H14C), C34(H28A,H28B,
 H28C), C21(H16A,H16B,H16C), C10(H5A,H5B,H5C), C10(H5D,H5E,H5F), C30(H25A,H25B,
 H25C), C22(H17A,H17B,H17C), C33(H29A,H29B,H29C), C31(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.77662(5) 0.76322(4) 0.72256(4) 0.01633(15) Uani 1 1 d . . . . .
N1 N 0.62771(14) 0.72141(10) 0.64078(9) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.62950(14) 0.79575(11) 0.83125(9) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.68283(16) 0.67038(13) 0.56015(11) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.48536(17) 0.73098(12) 0.66347(11) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.42001(17) 0.77036(12) 0.74550(11) 0.0159(3) Uani 1 1 d . . . . .
H3 H 0.315090 0.782338 0.747069 0.019 Uiso 1 1 calc R . . . .
C9 C 0.48608(17) 0.79464(12) 0.82529(11) 0.0162(3) Uani 1 1 d . . . . .
C23 C 0.69154(17) 0.80257(13) 0.92350(11) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.71510(17) 0.55146(13) 0.57822(12) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.77985(18) 0.50491(14) 0.50065(12) 0.0209(3) Uani 1 1 d . . . . .
H8 H 0.804257 0.424740 0.511996 0.025 Uiso 1 1 calc R . . . .
C28 C 0.73874(18) 0.90247(14) 0.92594(12) 0.0194(3) Uani 1 1 d . . . . .
C24 C 0.71903(18) 0.70587(14) 1.00604(12) 0.0192(3) Uani 1 1 d . . . . .
C16 C 0.71262(17) 0.74074(13) 0.46613(12) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.68367(18) 0.47214(13) 0.67800(12) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.622777 0.519064 0.719606 0.024 Uiso 1 1 calc R . . . .
C6 C 0.38122(18) 0.69502(14) 0.60207(12) 0.0210(3) Uani 1 1 d . . . . .
H1A H 0.417931 0.703168 0.533070 0.031 Uiso 1 1 calc GR . . . .
H1B H 0.282538 0.743034 0.600583 0.031 Uiso 1 1 calc GR . . . .
H1C H 0.375687 0.615556 0.632772 0.031 Uiso 1 1 calc GR . . . .
C2 C 1.02244(18) 0.65953(14) 0.74465(13) 0.0229(3) Uani 1 1 d . . . . .
H33 H 1.041488 0.580570 0.777092 0.027 Uiso 1 1 calc R . . . .
C27 C 0.81744(19) 0.90156(14) 1.01111(13) 0.0226(3) Uani 1 1 d . . . . .
H22 H 0.850031 0.968177 1.013832 0.027 Uiso 1 1 calc R . . . .
C32 C 0.70158(19) 1.00994(14) 0.84001(12) 0.0215(3) Uani 1 1 d . . . . .
H27 H 0.706029 0.986379 0.775655 0.026 Uiso 1 1 calc R . . . .
C14 C 0.80893(19) 0.57284(15) 0.40828(13) 0.0235(4) Uani 1 1 d . . . . .
H9 H 0.852223 0.539542 0.356499 0.028 Uiso 1 1 calc R . . . .
C1 C 1.01324(18) 0.74773(15) 0.79287(14) 0.0245(4) Uani 1 1 d . . . . .
H34 H 1.024812 0.738764 0.863095 0.029 Uiso 1 1 calc R . . . .
C15 C 0.77491(19) 0.68969(14) 0.39110(12) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.794351 0.736045 0.326991 0.026 Uiso 1 1 calc R . . . .
C25 C 0.7982(2) 0.70968(15) 1.08914(13) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.817601 0.644841 1.145220 0.029 Uiso 1 1 calc R . . . .
C20 C 0.67711(19) 0.86955(14) 0.44577(12) 0.0212(3) Uani 1 1 d . . . . .
H15 H 0.693315 0.888150 0.510399 0.025 Uiso 1 1 calc R . . . .
C29 C 0.66882(19) 0.59700(14) 1.00601(12) 0.0215(3) Uani 1 1 d . . . . .
H24 H 0.594692 0.615803 0.950021 0.026 Uiso 1 1 calc R . . . .
C26 C 0.84873(19) 0.80595(15) 1.09124(13) 0.0250(4) Uani 1 1 d . . . . .
H21 H 0.904685 0.806375 1.147481 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5949(2) 0.38670(15) 0.66176(13) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.507556 0.427469 0.619621 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.563516 0.344326 0.727157 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.656946 0.333786 0.628150 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.8271(2) 0.40930(15) 0.73652(13) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.888490 0.362367 0.697207 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.803401 0.360757 0.801331 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.881211 0.464573 0.748452 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.97461(19) 0.82722(17) 0.62407(14) 0.0301(4) Uani 1 1 d . . . . .
H31 H 0.955493 0.881830 0.560752 0.036 Uiso 1 1 calc R . . . .
C3 C 0.99860(18) 0.70853(16) 0.64035(14) 0.0264(4) Uani 1 1 d . . . . .
H32 H 0.998693 0.668766 0.590170 0.032 Uiso 1 1 calc R . . . .
C34 C 0.5433(2) 1.07410(15) 0.84986(13) 0.0265(4) Uani 1 1 d . . . . .
H28A H 0.472805 1.028495 0.840745 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.525001 1.146745 0.798201 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.531035 1.088020 0.916927 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.5144(2) 0.91820(15) 0.41489(13) 0.0269(4) Uani 1 1 d . . . . .
H16A H 0.490318 0.890330 0.358489 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.497664 1.001289 0.394192 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.451160 0.894068 0.472251 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.38220(18) 0.81782(15) 0.90907(12) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.390159 0.748465 0.964263 0.033 Uiso 0.67(3) 1 calc GR . P A 1
H5B H 0.280318 0.842115 0.882979 0.033 Uiso 0.67(3) 1 calc GR . P A 1
H5C H 0.408975 0.877858 0.934122 0.033 Uiso 0.67(3) 1 calc GR . P A 1
H5D H 0.439611 0.821906 0.965832 0.033 Uiso 0.33(3) 1 calc GR . P A 2
H5E H 0.327224 0.756449 0.931529 0.033 Uiso 0.33(3) 1 calc GR . P A 2
H5F H 0.312617 0.890083 0.884004 0.033 Uiso 0.33(3) 1 calc GR . P A 2
C30 C 0.5931(2) 0.54881(17) 1.10445(14) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.664002 0.527795 1.160674 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.557619 0.481495 1.099734 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.509229 0.606293 1.115989 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.7776(2) 0.92805(15) 0.36668(14) 0.0318(4) Uani 1 1 d . . . . .
H17A H 0.880996 0.890422 0.382682 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.764243 1.007986 0.366961 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.751720 0.923165 0.299793 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.98392(19) 0.85080(15) 0.71810(16) 0.0302(4) Uani 1 1 d . . . . .
H30 H 0.972278 0.924213 0.728966 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8103(2) 1.08959(16) 0.83148(15) 0.0313(4) Uani 1 1 d . . . . .
H29A H 0.794211 1.126336 0.886945 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.794343 1.147603 0.766905 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.911906 1.045782 0.835130 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.7976(2) 0.50802(15) 0.98497(15) 0.0304(4) Uani 1 1 d . . . . .
H26A H 0.841627 0.538839 0.920079 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.761531 0.440137 0.982582 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.872354 0.487915 1.038730 0.046 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 2.0410(14) . ?
Mg1 N2 2.0403(14) . ?
Mg1 C2 2.3589(17) . ?
Mg1 C1 2.3788(17) . ?
Mg1 C4 2.3729(18) . ?
Mg1 C3 2.3622(17) . ?
Mg1 C5 2.3831(17) . ?
N1 C11 1.4436(19) . ?
N1 C7 1.327(2) . ?
N2 C9 1.334(2) . ?
N2 C23 1.4433(19) . ?
C11 C12 1.407(2) . ?
C11 C16 1.409(2) . ?
C7 C8 1.410(2) . ?
C7 C6 1.512(2) . ?
C8 H3 0.9500 . ?
C8 C9 1.406(2) . ?
C9 C10 1.516(2) . ?
C23 C28 1.411(2) . ?
C23 C24 1.407(2) . ?
C12 C13 1.400(2) . ?
C12 C17 1.520(2) . ?
C13 H8 0.9500 . ?
C13 C14 1.377(2) . ?
C28 C27 1.401(2) . ?
C28 C32 1.522(2) . ?
C24 C25 1.399(2) . ?
C24 C29 1.522(2) . ?
C16 C15 1.395(2) . ?
C16 C20 1.523(2) . ?
C17 H12 1.0000 . ?
C17 C19 1.536(2) . ?
C17 C18 1.532(2) . ?
C6 H1A 0.9800 . ?
C6 H1B 0.9800 . ?
C6 H1C 0.9800 . ?
C2 H33 0.9500 . ?
C2 C1 1.414(2) . ?
C2 C3 1.409(3) . ?
C27 H22 0.9500 . ?
C27 C26 1.382(2) . ?
C32 H27 1.0000 . ?
C32 C34 1.535(2) . ?
C32 C33 1.532(2) . ?
C14 H9 0.9500 . ?
C14 C15 1.383(2) . ?
C1 H34 0.9500 . ?
C1 C5 1.401(3) . ?
C15 H10 0.9500 . ?
C25 H20 0.9500 . ?
C25 C26 1.382(2) . ?
C20 H15 1.0000 . ?
C20 C21 1.533(2) . ?
C20 C22 1.532(2) . ?
C29 H24 1.0000 . ?
C29 C30 1.530(2) . ?
C29 C31 1.526(3) . ?
C26 H21 0.9500 . ?
C19 H13A 0.9800 . ?
C19 H13B 0.9800 . ?
C19 H13C 0.9800 . ?
C18 H14A 0.9800 . ?
C18 H14B 0.9800 . ?
C18 H14C 0.9800 . ?
C4 H31 0.9500 . ?
C4 C3 1.409(3) . ?
C4 C5 1.409(3) . ?
C3 H32 0.9500 . ?
C34 H28A 0.9800 . ?
C34 H28B 0.9800 . ?
C34 H28C 0.9800 . ?
C21 H16A 0.9800 . ?
C21 H16B 0.9800 . ?
C21 H16C 0.9800 . ?
C10 H5A 0.9800 . ?
C10 H5B 0.9800 . ?
C10 H5C 0.9800 . ?
C10 H5D 0.9800 . ?
C10 H5E 0.9800 . ?
C10 H5F 0.9800 . ?
C30 H25A 0.9800 . ?
C30 H25B 0.9800 . ?
C30 H25C 0.9800 . ?
C22 H17A 0.9800 . ?
C22 H17B 0.9800 . ?
C22 H17C 0.9800 . ?
C5 H30 0.9500 . ?
C33 H29A 0.9800 . ?
C33 H29B 0.9800 . ?
C33 H29C 0.9800 . ?
C31 H26A 0.9800 . ?
C31 H26B 0.9800 . ?
C31 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 C2 120.64(6) . . ?
N1 Mg1 C1 155.30(6) . . ?
N1 Mg1 C4 112.99(6) . . ?
N1 Mg1 C3 100.71(6) . . ?
N1 Mg1 C5 146.47(7) . . ?
N2 Mg1 N1 94.68(5) . . ?
N2 Mg1 C2 127.90(6) . . ?
N2 Mg1 C1 105.01(6) . . ?
N2 Mg1 C4 143.42(7) . . ?
N2 Mg1 C3 161.97(6) . . ?
N2 Mg1 C5 112.29(6) . . ?
C2 Mg1 C1 34.72(6) . . ?
C2 Mg1 C4 57.40(6) . . ?
C2 Mg1 C3 34.73(6) . . ?
C2 Mg1 C5 57.18(6) . . ?
C1 Mg1 C5 34.22(6) . . ?
C4 Mg1 C1 57.37(6) . . ?
C4 Mg1 C5 34.47(7) . . ?
C3 Mg1 C1 57.78(6) . . ?
C3 Mg1 C4 34.61(7) . . ?
C3 Mg1 C5 57.44(7) . . ?
C11 N1 Mg1 118.06(10) . . ?
C7 N1 Mg1 122.87(10) . . ?
C7 N1 C11 118.86(13) . . ?
C9 N2 Mg1 122.71(10) . . ?
C9 N2 C23 120.25(13) . . ?
C23 N2 Mg1 116.34(10) . . ?
C12 C11 N1 119.83(14) . . ?
C12 C11 C16 120.95(14) . . ?
C16 C11 N1 119.09(13) . . ?
N1 C7 C8 124.53(14) . . ?
N1 C7 C6 120.46(13) . . ?
C8 C7 C6 114.98(13) . . ?
C7 C8 H3 115.0 . . ?
C9 C8 C7 130.01(14) . . ?
C9 C8 H3 115.0 . . ?
N2 C9 C8 124.50(14) . . ?
N2 C9 C10 120.43(13) . . ?
C8 C9 C10 115.06(14) . . ?
C28 C23 N2 119.29(14) . . ?
C24 C23 N2 119.70(14) . . ?
C24 C23 C28 120.64(14) . . ?
C11 C12 C17 122.86(14) . . ?
C13 C12 C11 118.14(14) . . ?
C13 C12 C17 119.00(14) . . ?
C12 C13 H8 119.3 . . ?
C14 C13 C12 121.43(15) . . ?
C14 C13 H8 119.3 . . ?
C23 C28 C32 121.21(14) . . ?
C27 C28 C23 118.28(15) . . ?
C27 C28 C32 120.48(14) . . ?
C23 C24 C29 121.93(14) . . ?
C25 C24 C23 118.63(15) . . ?
C25 C24 C29 119.42(14) . . ?
C11 C16 C20 121.26(14) . . ?
C15 C16 C11 118.39(14) . . ?
C15 C16 C20 120.35(14) . . ?
C12 C17 H12 108.0 . . ?
C12 C17 C19 111.16(13) . . ?
C12 C17 C18 111.25(14) . . ?
C19 C17 H12 108.0 . . ?
C18 C17 H12 108.0 . . ?
C18 C17 C19 110.16(14) . . ?
C7 C6 H1A 109.5 . . ?
C7 C6 H1B 109.5 . . ?
C7 C6 H1C 109.5 . . ?
H1A C6 H1B 109.5 . . ?
H1A C6 H1C 109.5 . . ?
H1B C6 H1C 109.5 . . ?
Mg1 C2 H33 119.9 . . ?
C1 C2 Mg1 73.41(9) . . ?
C1 C2 H33 125.8 . . ?
C3 C2 Mg1 72.77(9) . . ?
C3 C2 H33 125.8 . . ?
C3 C2 C1 108.47(16) . . ?
C28 C27 H22 119.3 . . ?
C26 C27 C28 121.47(15) . . ?
C26 C27 H22 119.3 . . ?
C28 C32 H27 107.5 . . ?
C28 C32 C34 110.68(14) . . ?
C28 C32 C33 113.51(14) . . ?
C34 C32 H27 107.5 . . ?
C33 C32 H27 107.5 . . ?
C33 C32 C34 109.87(14) . . ?
C13 C14 H9 120.1 . . ?
C13 C14 C15 119.82(15) . . ?
C15 C14 H9 120.1 . . ?
Mg1 C1 H34 120.6 . . ?
C2 C1 Mg1 71.87(9) . . ?
C2 C1 H34 126.3 . . ?
C5 C1 Mg1 73.06(10) . . ?
C5 C1 C2 107.46(16) . . ?
C5 C1 H34 126.3 . . ?
C16 C15 H10 119.4 . . ?
C14 C15 C16 121.26(15) . . ?
C14 C15 H10 119.4 . . ?
C24 C25 H20 119.4 . . ?
C26 C25 C24 121.28(16) . . ?
C26 C25 H20 119.4 . . ?
C16 C20 H15 107.4 . . ?
C16 C20 C21 111.27(14) . . ?
C16 C20 C22 113.15(14) . . ?
C21 C20 H15 107.4 . . ?
C22 C20 H15 107.4 . . ?
C22 C20 C21 110.01(14) . . ?
C24 C29 H24 107.6 . . ?
C24 C29 C30 112.18(14) . . ?
C24 C29 C31 111.16(14) . . ?
C30 C29 H24 107.6 . . ?
C31 C29 H24 107.6 . . ?
C31 C29 C30 110.49(15) . . ?
C27 C26 C25 119.65(15) . . ?
C27 C26 H21 120.2 . . ?
C25 C26 H21 120.2 . . ?
C17 C19 H13A 109.5 . . ?
C17 C19 H13B 109.5 . . ?
C17 C19 H13C 109.5 . . ?
H13A C19 H13B 109.5 . . ?
H13A C19 H13C 109.5 . . ?
H13B C19 H13C 109.5 . . ?
C17 C18 H14A 109.5 . . ?
C17 C18 H14B 109.5 . . ?
C17 C18 H14C 109.5 . . ?
H14A C18 H14B 109.5 . . ?
H14A C18 H14C 109.5 . . ?
H14B C18 H14C 109.5 . . ?
Mg1 C4 H31 120.4 . . ?
C3 C4 Mg1 72.28(10) . . ?
C3 C4 H31 126.0 . . ?
C3 C4 C5 108.06(16) . . ?
C5 C4 Mg1 73.16(10) . . ?
C5 C4 H31 126.0 . . ?
Mg1 C3 H32 120.0 . . ?
C2 C3 Mg1 72.51(9) . . ?
C2 C3 H32 126.2 . . ?
C4 C3 Mg1 73.11(10) . . ?
C4 C3 C2 107.51(16) . . ?
C4 C3 H32 126.2 . . ?
C32 C34 H28A 109.5 . . ?
C32 C34 H28B 109.5 . . ?
C32 C34 H28C 109.5 . . ?
H28A C34 H28B 109.5 . . ?
H28A C34 H28C 109.5 . . ?
H28B C34 H28C 109.5 . . ?
C20 C21 H16A 109.5 . . ?
C20 C21 H16B 109.5 . . ?
C20 C21 H16C 109.5 . . ?
H16A C21 H16B 109.5 . . ?
H16A C21 H16C 109.5 . . ?
H16B C21 H16C 109.5 . . ?
C9 C10 H5A 109.5 . . ?
C9 C10 H5B 109.5 . . ?
C9 C10 H5C 109.5 . . ?
C9 C10 H5D 109.5 . . ?
C9 C10 H5E 109.5 . . ?
C9 C10 H5F 109.5 . . ?
H5A C10 H5B 109.5 . . ?
H5A C10 H5C 109.5 . . ?
H5B C10 H5C 109.5 . . ?
H5D C10 H5E 109.5 . . ?
H5D C10 H5F 109.5 . . ?
H5E C10 H5F 109.5 . . ?
C29 C30 H25A 109.5 . . ?
C29 C30 H25B 109.5 . . ?
C29 C30 H25C 109.5 . . ?
H25A C30 H25B 109.5 . . ?
H25A C30 H25C 109.5 . . ?
H25B C30 H25C 109.5 . . ?
C20 C22 H17A 109.5 . . ?
C20 C22 H17B 109.5 . . ?
C20 C22 H17C 109.5 . . ?
H17A C22 H17B 109.5 . . ?
H17A C22 H17C 109.5 . . ?
H17B C22 H17C 109.5 . . ?
Mg1 C5 H30 120.9 . . ?
C1 C5 Mg1 72.72(10) . . ?
C1 C5 C4 108.50(16) . . ?
C1 C5 H30 125.8 . . ?
C4 C5 Mg1 72.37(10) . . ?
C4 C5 H30 125.8 . . ?
C32 C33 H29A 109.5 . . ?
C32 C33 H29B 109.5 . . ?
C32 C33 H29C 109.5 . . ?
H29A C33 H29B 109.5 . . ?
H29A C33 H29C 109.5 . . ?
H29B C33 H29C 109.5 . . ?
C29 C31 H26A 109.5 . . ?
C29 C31 H26B 109.5 . . ?
C29 C31 H26C 109.5 . . ?
H26A C31 H26B 109.5 . . ?
H26A C31 H26C 109.5 . . ?
H26B C31 H26C 109.5 . . ?

_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
;
####################################################################### 
# 
# 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_hasj180220a
_database_code_depnum_ccdc_archive 'CCDC 2073990'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H97 F2 Mg2 N4, B C24 F20'
_chemical_formula_sum            'C99 H97 B F22 Mg2 N4'
_chemical_formula_weight         1820.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6804(4)
_cell_length_b                   16.3144(5)
_cell_length_c                   22.7319(7)
_cell_angle_alpha                90.874(2)
_cell_angle_beta                 90.208(3)
_cell_angle_gamma                92.266(3)
_cell_volume                     4698.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15494
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.7960
_cell_measurement_theta_min      3.4630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87336
_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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 -8 0.0446
5 -5 8 0.0446
0 10 -6 0.0724
-7 6 -4 0.0458
7 -6 4 0.0408
0 7 11 0.0877
-6 8 0 0.0588
6 -7 3 0.0399
2 -1 -14 0.0236
-1 1 -15 0.0215
-8 4 3 0.0787
1 -1 15 0.0542
-4 -8 6 0.0994
8 2 3 0.1078
-1 -9 -6 0.0876
-2 -4 -13 0.0421
6 -7 -1 0.0326
0 -2 -15 0.0181
3 -4 -12 0.0193
0 4 -14 0.0335

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28675
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.922
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -10.00   1.00    3.00    --  -41.15 125.00  30.00   43
  2  ω    -95.00  -8.00   1.00    3.00    --  -41.15 125.00 120.00   87
  3  ω    -95.00 -68.00   1.00    3.00    --  -41.15 125.00  30.00   27
  4  ω   -107.00 -22.00   1.00    3.00    --  -41.15 -38.00 -30.00   85
  5  ω   -114.00 -17.00   1.00    3.00    --  -41.15 -38.00-120.00   97
  6  ω     81.00 113.00   1.00   12.00    --  104.96  45.00-150.00   32
  7  ω    138.00 178.00   1.00   12.00    --  104.96  45.00-150.00   40
  8  ω     79.00 178.00   1.00   12.00    --  104.96  30.00  30.00   99
  9  ω     43.00 133.00   1.00   12.00    --  104.96 -30.00  30.00   90
 10  ω     42.00 121.00   1.00   12.00    --  104.96-125.00  60.00   79
 11  ω     29.00 136.00   1.00   12.00    --  104.96 -77.00  60.00  107
 12  ω     31.00 138.00   1.00   12.00    --  104.96 -77.00-150.00  107
 13  ω     29.00 120.00   1.00   12.00    --  104.96 -30.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15664
_reflns_number_total             17831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         17831
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.008
_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)+(0.0620P)²+1.3098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C75-C70 \\sim C75A-C70 \\sim C75A-C74A \\sim C75-C74 \\sim C74-C73 \\sim
C74A-C73A \\sim C73A-C72A ~
 C73-C72 \\sim C72A-C71A \\sim C72-C71 \\sim C71A-C70 \\sim C71-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71A \\sim C71 \\sim C72 \\sim C72A \\sim C73 \\sim C73A \\sim C74 \\sim C74A
\\sim C75A \\sim C75 \\sim C70: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C70, C75A, C75, C74A, C74, C73, C73A, C72, C72A, C71, C71A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C75A)=Sof(H75A)=Sof(C74A)=Sof(H74A)=Sof(C73A)=Sof(H73A)=Sof(C72A)=
 Sof(H72A)=Sof(C71A)=Sof(H71A)=1-FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C71)=Sof(H71)=Sof(C73)=Sof(H73)=
 Sof(C72)=Sof(H72)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C46(H46), C29(H29), C61(H61), C49(H49), C20(H20), C17(H17), C58(H58)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C25(H25), C3(H3), C26(H26), C4(H4), C5(H5), C37(H37), C65(H65),
 C2(H2), C27(H27), C1(H1), C42(H42), C75A(H75A), C74A(H74A), C73A(H73A),
 C72A(H72A), C71A(H71A), C43(H43), C44(H44), C69(H69), C15(H15), C14(H14),
 C56(H56), C75(H75), C13(H13), C66(H66), C54(H54), C67(H67), C68(H68), C55(H55),
  C74(H74), C71(H71), C73(H73), C72(H72)
6.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C30(H30a,H30b,H30c), C6(H6a,H6b,H6c), C48(H48a,H48b,
 H48c), C35(H35a,H35b,H35c), C33(H33a,H33b,H33c), C47(H47a,H47b,H47c), C34(H34a,
 H34b,H34c), C31(H31a,H31b,H31c), C50(H50a,H50b,H50c), C19(H19a,H19b,H19c),
 C62(H62a,H62b,H62c), C39(H39a,H39b,H39c), C59(H59a,H59b,H59c), C21(H21a,H21b,
 H21c), C22(H22a,H22b,H22c), C18(H18a,H18b,H18c), C51(H51a,H51b,H51c), C63(H63a,
 H63b,H63c), C60(H60a,H60b,H60c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.75460(4) 0.74168(3) 0.87163(2) 0.01729(11) Uani 1 1 d . . . . .
Mg2 Mg 0.81808(4) 0.68391(3) 0.68862(2) 0.01785(11) Uani 1 1 d . . . . .
F3 F 0.20188(7) 0.28274(5) 0.62368(4) 0.02147(18) Uani 1 1 d . . . . .
F17 F 0.11414(7) 0.14672(6) 0.69069(4) 0.0260(2) Uani 1 1 d . . . . .
F22 F 0.40561(8) 0.23902(5) 0.59695(4) 0.02395(19) Uani 1 1 d . . . . .
F4 F 0.19683(8) 0.42713(6) 0.57154(4) 0.0263(2) Uani 1 1 d . . . . .
F12 F 0.32298(7) 0.16970(6) 0.85140(4) 0.0254(2) Uani 1 1 d . . . . .
F18 F 0.27839(8) 0.06895(6) 0.75068(4) 0.0260(2) Uani 1 1 d . . . . .
F13 F 0.27386(8) 0.33407(6) 0.82890(4) 0.0295(2) Uani 1 1 d . . . . .
F7 F 0.44507(9) 0.39814(6) 0.76354(4) 0.0314(2) Uani 1 1 d . . . . .
F11 F 0.49133(8) 0.15547(7) 0.91857(4) 0.0308(2) Uani 1 1 d . . . . .
F8 F 0.54318(8) 0.27039(6) 0.69866(4) 0.0293(2) Uani 1 1 d . . . . .
F2 F 0.70811(8) 0.58516(6) 0.66325(5) 0.0321(2) Uani 1 1 d . . . . .
F10 F 0.68810(8) 0.19564(7) 0.87837(5) 0.0334(2) Uani 1 1 d . . . . .
F5 F 0.30696(9) 0.56080(6) 0.61795(4) 0.0308(2) Uani 1 1 d . . . . .
F6 F 0.42774(9) 0.54269(6) 0.71541(5) 0.0348(2) Uani 1 1 d . . . . .
F1 F 0.60655(8) 0.80519(6) 0.86473(5) 0.0321(2) Uani 1 1 d . . . . .
F21 F 0.43095(9) 0.10746(7) 0.53044(4) 0.0329(2) Uani 1 1 d . . . . .
F9 F 0.71147(8) 0.25009(7) 0.76603(5) 0.0380(3) Uani 1 1 d . . . . .
F16 F -0.06672(8) 0.15746(7) 0.74656(5) 0.0381(2) Uani 1 1 d . . . . .
F19 F 0.30638(9) -0.06212(6) 0.68257(5) 0.0370(2) Uani 1 1 d . . . . .
F14 F 0.09145(10) 0.34028(8) 0.88597(5) 0.0429(3) Uani 1 1 d . . . . .
F20 F 0.38330(10) -0.04540(7) 0.57137(6) 0.0430(3) Uani 1 1 d . . . . .
F15 F -0.08283(9) 0.25235(9) 0.84548(5) 0.0455(3) Uani 1 1 d . . . . .
N2 N 0.69343(9) 0.66484(7) 0.93263(5) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.94651(10) 0.63476(8) 0.65227(5) 0.0179(2) Uani 1 1 d . . . . .
N4 N 0.79448(10) 0.76398(8) 0.62308(6) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.83722(10) 0.81521(8) 0.92940(6) 0.0202(3) Uani 1 1 d . . . . .
C77 C 0.26263(12) 0.34473(9) 0.64711(6) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.68548(11) 0.69060(9) 0.98816(6) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.65449(11) 0.58429(9) 0.91488(6) 0.0159(3) Uani 1 1 d . . . . .
C24 C 0.72879(12) 0.52259(9) 0.90768(6) 0.0182(3) Uani 1 1 d . . . . .
C88 C 0.20649(12) 0.23713(9) 0.75812(6) 0.0195(3) Uani 1 1 d . . . . .
C99 C 0.37732(12) 0.16620(9) 0.62096(7) 0.0196(3) Uani 1 1 d . . . . .
C82 C 0.42252(12) 0.22529(9) 0.77161(6) 0.0187(3) Uani 1 1 d . . . . .
C94 C 0.33673(11) 0.16217(9) 0.67770(6) 0.0179(3) Uani 1 1 d . . . . .
C93 C 0.11509(13) 0.19543(10) 0.73903(7) 0.0221(3) Uani 1 1 d . . . . .
C28 C 0.54750(12) 0.56905(9) 0.90041(6) 0.0176(3) Uani 1 1 d . . . . .
C76 C 0.32671(12) 0.33041(9) 0.69529(6) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.73432(12) 0.76290(9) 1.01111(6) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.711950 0.778396 1.049396 0.024 Uiso 1 1 calc R . . . .
C40 C 1.02099(12) 0.59446(9) 0.68857(6) 0.0189(3) Uani 1 1 d . . . . .
C98 C 0.39248(13) 0.09826(10) 0.58491(7) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.69344(13) 0.44599(9) 0.88558(7) 0.0217(3) Uani 1 1 d . . . . .
H25 H 0.742198 0.403697 0.880694 0.026 Uiso 1 1 calc R . . . .
C78 C 0.25679(12) 0.41978(9) 0.61989(6) 0.0205(3) Uani 1 1 d . . . . .
C64 C 0.53328(12) 0.86212(9) 0.88160(7) 0.0218(3) Uani 1 1 d . . . . .
C85 C 0.60386(13) 0.20298(10) 0.84354(7) 0.0236(3) Uani 1 1 d . . . . .
C32 C 0.46509(12) 0.63375(9) 0.90817(7) 0.0208(3) Uani 1 1 d . . . . .
H32 H 0.500113 0.683381 0.927227 0.025 Uiso 1 1 calc R . . . .
C79 C 0.31223(13) 0.48723(9) 0.64270(7) 0.0231(3) Uani 1 1 d . . . . .
C87 C 0.41691(12) 0.19345(9) 0.82774(7) 0.0201(3) Uani 1 1 d . . . . .
C81 C 0.38038(13) 0.40075(10) 0.71639(7) 0.0224(3) Uani 1 1 d . . . . .
C89 C 0.19189(13) 0.28700(10) 0.80741(7) 0.0239(3) Uani 1 1 d . . . . .
C36 C 0.95883(12) 0.63646(9) 0.59415(7) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.62014(12) 0.64129(10) 1.03153(6) 0.0210(3) Uani 1 1 d . . . . .
H10A H 0.550188 0.664332 1.035030 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.655230 0.643375 1.070040 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.612625 0.584178 1.017665 0.032 Uiso 1 1 calc GR . . . .
C46 C 1.11616(12) 0.73449(10) 0.70305(7) 0.0220(3) Uani 1 1 d . . . . .
H46 H 1.043961 0.756405 0.699178 0.026 Uiso 1 1 calc R . . . .
C41 C 1.10254(12) 0.64324(9) 0.71570(7) 0.0203(3) Uani 1 1 d . . . . .
C95 C 0.31579(12) 0.08219(10) 0.69571(7) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.87547(13) 0.75030(11) 0.78612(7) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.939458 0.782316 0.789674 0.031 Uiso 1 1 calc R . . . .
C92 C 0.01840(13) 0.19993(11) 0.76758(8) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.81133(12) 0.81595(9) 0.98611(7) 0.0208(3) Uani 1 1 d . . . . .
C26 C 0.58865(14) 0.43073(10) 0.87071(7) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.565982 0.378349 0.855550 0.030 Uiso 1 1 calc R . . . .
C45 C 1.00752(12) 0.51064(10) 0.70136(7) 0.0226(3) Uani 1 1 d . . . . .
C83 C 0.52590(13) 0.24137(9) 0.75327(7) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.92594(13) 0.86540(10) 0.91034(7) 0.0236(3) Uani 1 1 d . . . . .
C52 C 0.74512(13) 0.84055(10) 0.63449(7) 0.0240(3) Uani 1 1 d . . . . .
C29 C 0.84362(12) 0.54010(9) 0.92455(7) 0.0205(3) Uani 1 1 d . . . . .
H29 H 0.861835 0.598019 0.913490 0.025 Uiso 1 1 calc R . . . .
C4 C 0.86314(13) 0.66568(11) 0.79582(7) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.917515 0.630601 0.807040 0.029 Uiso 1 1 calc R . . . .
C5 C 0.75671(14) 0.64163(10) 0.78611(7) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.726488 0.587743 0.789746 0.030 Uiso 1 1 calc R . . . .
C96 C 0.32961(13) 0.01304(9) 0.66148(8) 0.0251(3) Uani 1 1 d . . . . .
C37 C 0.89995(13) 0.68460(10) 0.55629(7) 0.0233(3) Uani 1 1 d . . . . .
H37 H 0.907746 0.672524 0.515557 0.028 Uiso 1 1 calc R . . . .
C65 C 0.50794(14) 0.86744(10) 0.93988(7) 0.0259(3) Uani 1 1 d . . . . .
H65 H 0.540078 0.834034 0.968151 0.031 Uiso 1 1 calc R . . . .
C86 C 0.50386(13) 0.18365(9) 0.86374(7) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.77681(15) 0.77933(10) 0.77025(7) 0.0278(4) Uani 1 1 d . . . . .
H2 H 0.762228 0.834432 0.761279 0.033 Uiso 1 1 calc R . . . .
C84 C 0.61501(13) 0.23118(10) 0.78689(7) 0.0248(3) Uani 1 1 d . . . . .
C80 C 0.37375(14) 0.47759(9) 0.69191(7) 0.0244(3) Uani 1 1 d . . . . .
C27 C 0.51675(12) 0.49163(10) 0.87787(7) 0.0219(3) Uani 1 1 d . . . . .
H27 H 0.445008 0.480569 0.867245 0.026 Uiso 1 1 calc R . . . .
C38 C 0.83129(13) 0.74786(10) 0.56949(7) 0.0238(3) Uani 1 1 d . . . . .
C30 C 0.85966(13) 0.53432(11) 0.99109(7) 0.0267(3) Uani 1 1 d . . . . .
H30A H 0.810257 0.569657 1.011398 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.932216 0.552186 1.001295 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.846779 0.477414 1.003199 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.90671(15) 0.93683(10) 0.87834(7) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.70287(13) 0.71208(12) 0.76998(7) 0.0274(4) Uani 1 1 d . . . . .
H1 H 0.629940 0.713971 0.760609 0.033 Uiso 1 1 calc R . . . .
C97 C 0.36836(14) 0.02080(10) 0.60520(8) 0.0276(3) Uani 1 1 d . . . . .
C90 C 0.09770(14) 0.29226(12) 0.83773(7) 0.0298(4) Uani 1 1 d . . . . .
C12 C 1.02933(14) 0.84039(11) 0.92003(7) 0.0271(3) Uani 1 1 d . . . . .
C57 C 0.63549(14) 0.84056(11) 0.64539(7) 0.0265(3) Uani 1 1 d . . . . .
C42 C 1.16947(13) 0.60594(10) 0.75500(7) 0.0254(3) Uani 1 1 d . . . . .
H42 H 1.224557 0.637866 0.773709 0.031 Uiso 1 1 calc R . . . .
C91 C 0.00980(14) 0.24828(12) 0.81737(8) 0.0312(4) Uani 1 1 d . . . . .
C70 C 0.66761(14) 0.52936(11) 0.62152(8) 0.0293(4) Uani 1 1 d D U . . .
C75A C 0.6136(15) 0.4599(8) 0.6380(6) 0.036(3) Uani 0.528(8) 1 d D U P A 2
H75A H 0.612401 0.445119 0.678280 0.044 Uiso 0.528(8) 1 calc R . P A 2
C74A C 0.5605(8) 0.4108(6) 0.5970(4) 0.0381(18) Uani 0.528(8) 1 d D U P A 2
H74A H 0.524286 0.361492 0.608341 0.046 Uiso 0.528(8) 1 calc R . P A 2
C73A C 0.5609(6) 0.4346(4) 0.5391(2) 0.0529(16) Uani 0.528(8) 1 d D U P A 2
H73A H 0.525830 0.401006 0.510036 0.063 Uiso 0.528(8) 1 calc R . P A 2
C72A C 0.6121(6) 0.5070(4) 0.52309(18) 0.058(2) Uani 0.528(8) 1 d D U P A 2
H72A H 0.612230 0.522602 0.483002 0.070 Uiso 0.528(8) 1 calc R . P A 2
C71A C 0.6635(5) 0.5575(4) 0.56500(19) 0.0381(12) Uani 0.528(8) 1 d D U P A 2
H71A H 0.694449 0.609315 0.554865 0.046 Uiso 0.528(8) 1 calc R . P A 2
C6 C 0.86825(15) 0.87455(11) 1.02909(7) 0.0301(4) Uani 1 1 d . . . . .
H6A H 0.932024 0.849452 1.043709 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.821637 0.886334 1.062193 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.887861 0.925714 1.009133 0.045 Uiso 1 1 calc GR . . . .
C48 C 1.17309(14) 0.74931(11) 0.64468(7) 0.0283(3) Uani 1 1 d . . . . .
H48A H 1.240865 0.722458 0.645149 0.042 Uiso 1 1 calc GR . . . .
H48B H 1.185391 0.808394 0.639300 0.042 Uiso 1 1 calc GR . . . .
H48C H 1.129466 0.726554 0.612233 0.042 Uiso 1 1 calc GR . . . .
C35 C 1.04018(14) 0.58427(11) 0.56477(7) 0.0283(3) Uani 1 1 d . . . . .
H35A H 1.101391 0.580333 0.590869 0.042 Uiso 1 1 calc GR . . . .
H35B H 1.062546 0.609454 0.527752 0.042 Uiso 1 1 calc GR . . . .
H35C H 1.009251 0.529235 0.556669 0.042 Uiso 1 1 calc GR . . . .
C61 C 0.56606(13) 0.76301(11) 0.63965(7) 0.0270(3) Uani 1 1 d . . . . .
H61 H 0.610272 0.715811 0.649874 0.032 Uiso 1 1 calc R . . . .
C33 C 0.37433(13) 0.60381(11) 0.94787(8) 0.0290(3) Uani 1 1 d . . . . .
H33A H 0.333218 0.559630 0.927680 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.328587 0.649421 0.956662 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.403198 0.583271 0.984623 0.044 Uiso 1 1 calc GR . . . .
C43 C 1.15730(14) 0.52304(11) 0.76737(8) 0.0289(4) Uani 1 1 d . . . . .
H43 H 1.204042 0.498634 0.794106 0.035 Uiso 1 1 calc R . . . .
C47 C 1.17327(15) 0.78382(11) 0.75230(8) 0.0301(4) Uani 1 1 d . . . . .
H47A H 1.138906 0.772093 0.789959 0.045 Uiso 1 1 calc GR . . . .
H47B H 1.170348 0.842541 0.744285 0.045 Uiso 1 1 calc GR . . . .
H47C H 1.247107 0.768394 0.754173 0.045 Uiso 1 1 calc GR . . . .
C53 C 0.80815(14) 0.91304(11) 0.63897(8) 0.0297(4) Uani 1 1 d . . . . .
C49 C 0.91933(14) 0.45635(10) 0.67456(8) 0.0279(3) Uani 1 1 d . . . . .
H49 H 0.877159 0.490753 0.647899 0.033 Uiso 1 1 calc R . . . .
C20 C 0.79449(15) 0.96374(10) 0.86834(8) 0.0315(4) Uani 1 1 d . . . . .
H20 H 0.750064 0.912722 0.860451 0.038 Uiso 1 1 calc R . . . .
C34 C 0.42112(14) 0.65877(11) 0.84851(8) 0.0288(3) Uani 1 1 d . . . . .
H34A H 0.479260 0.678282 0.823408 0.043 Uiso 1 1 calc GR . . . .
H34B H 0.371531 0.702714 0.854347 0.043 Uiso 1 1 calc GR . . . .
H34C H 0.384438 0.611318 0.829595 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.92044(13) 0.48531(11) 0.89202(8) 0.0283(3) Uani 1 1 d . . . . .
H31A H 0.910080 0.428636 0.905160 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.993119 0.504693 0.900508 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.907247 0.487555 0.849578 0.042 Uiso 1 1 calc GR . . . .
C44 C 1.07733(14) 0.47629(10) 0.74080(8) 0.0279(3) Uani 1 1 d . . . . .
H44 H 1.069482 0.419599 0.749457 0.034 Uiso 1 1 calc R . . . .
C69 C 0.49064(15) 0.90778(11) 0.83840(8) 0.0316(4) Uani 1 1 d . . . . .
H69 H 0.510929 0.902045 0.798408 0.038 Uiso 1 1 calc R . . . .
C15 C 0.99332(16) 0.98190(11) 0.85629(8) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.982036 1.030160 0.834656 0.040 Uiso 1 1 calc R . . . .
C14 C 1.09534(15) 0.95748(11) 0.86540(8) 0.0352(4) Uani 1 1 d . . . . .
H14 H 1.153229 0.988783 0.849832 0.042 Uiso 1 1 calc R . . . .
C56 C 0.59126(15) 0.91510(12) 0.66043(9) 0.0349(4) Uani 1 1 d . . . . .
H56 H 0.517800 0.916201 0.668306 0.042 Uiso 1 1 calc R . . . .
C75 C 0.6128(14) 0.4638(9) 0.6446(6) 0.025(2) Uani 0.472(8) 1 d D U P A 1
H75 H 0.593391 0.461408 0.684843 0.030 Uiso 0.472(8) 1 calc R . P A 1
C13 C 1.11314(15) 0.88797(12) 0.89695(8) 0.0330(4) Uani 1 1 d . . . . .
H13 H 1.183516 0.872026 0.903154 0.040 Uiso 1 1 calc R . . . .
C50 C 0.84516(14) 0.42137(11) 0.72179(9) 0.0341(4) Uani 1 1 d . . . . .
H50A H 0.885333 0.388835 0.749259 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.789678 0.386393 0.703066 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.813032 0.466504 0.743246 0.051 Uiso 1 1 calc GR . . . .
C17 C 1.05240(14) 0.76229(12) 0.95276(8) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.984841 0.740829 0.970378 0.037 Uiso 1 1 calc R . . . .
C19 C 1.09232(15) 0.69618(12) 0.91059(8) 0.0332(4) Uani 1 1 d . . . . .
H19A H 1.039986 0.684992 0.879366 0.050 Uiso 1 1 calc GR . . . .
H19B H 1.103322 0.645801 0.932342 0.050 Uiso 1 1 calc GR . . . .
H19C H 1.159150 0.715501 0.893117 0.050 Uiso 1 1 calc GR . . . .
C58 C 0.92748(15) 0.91562(11) 0.63075(9) 0.0336(4) Uani 1 1 d . . . . .
H58 H 0.948825 0.859357 0.618989 0.040 Uiso 1 1 calc R . . . .
C66 C 0.43368(15) 0.92332(11) 0.95613(8) 0.0318(4) Uani 1 1 d . . . . .
H66 H 0.414333 0.928882 0.996289 0.038 Uiso 1 1 calc R . . . .
C54 C 0.75892(16) 0.98618(12) 0.65346(10) 0.0399(4) Uani 1 1 d . . . . .
H54 H 0.800099 1.036044 0.655989 0.048 Uiso 1 1 calc R . . . .
C67 C 0.38784(15) 0.97073(12) 0.91462(9) 0.0359(4) Uani 1 1 d . . . . .
H67 H 0.336774 1.008800 0.926208 0.043 Uiso 1 1 calc R . . . .
C68 C 0.41532(17) 0.96358(12) 0.85616(9) 0.0387(4) Uani 1 1 d . . . . .
H68 H 0.382994 0.996674 0.827768 0.046 Uiso 1 1 calc R . . . .
C62 C 0.47097(14) 0.76121(12) 0.68108(9) 0.0348(4) Uani 1 1 d . . . . .
H62A H 0.494556 0.776062 0.721082 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.437767 0.705932 0.680875 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.419787 0.800482 0.667796 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.80085(16) 0.79942(14) 0.51770(8) 0.0378(4) Uani 1 1 d . . . . .
H39A H 0.742226 0.833707 0.528905 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.779122 0.763370 0.484590 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.861511 0.834520 0.506104 0.057 Uiso 1 1 calc GR . . . .
C59 C 0.98491(15) 0.94011(12) 0.68812(10) 0.0374(4) Uani 1 1 d . . . . .
H59A H 0.966803 0.995876 0.699790 0.056 Uiso 1 1 calc GR . . . .
H59B H 1.061291 0.938230 0.682199 0.056 Uiso 1 1 calc GR . . . .
H59C H 0.963381 0.901890 0.719100 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.65183(17) 0.98708(13) 0.66410(11) 0.0442(5) Uani 1 1 d . . . . .
H55 H 0.619962 1.037182 0.673928 0.053 Uiso 1 1 calc R . . . .
C21 C 0.74794(18) 1.00539(12) 0.92256(10) 0.0417(5) Uani 1 1 d . . . . .
H21A H 0.745168 0.966810 0.955200 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.676477 1.022339 0.913487 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.792358 1.053686 0.933737 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.78150(19) 1.01846(13) 0.81550(10) 0.0432(5) Uani 1 1 d . . . . .
H22A H 0.815533 1.072417 0.823717 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.706224 1.024754 0.807691 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.814386 0.993483 0.781015 0.065 Uiso 1 1 calc GR . . . .
C18 C 1.13268(17) 0.77738(16) 1.00292(9) 0.0457(5) Uani 1 1 d . . . . .
H18A H 1.200744 0.795937 0.986538 0.069 Uiso 1 1 calc GR . . . .
H18B H 1.141261 0.726315 1.024262 0.069 Uiso 1 1 calc GR . . . .
H18C H 1.107234 0.819514 1.029956 0.069 Uiso 1 1 calc GR . . . .
B1 B 0.32328(13) 0.23876(10) 0.72533(7) 0.0178(3) Uani 1 1 d . . . . .
C51 C 0.96253(17) 0.38583(13) 0.63785(11) 0.0463(5) Uani 1 1 d . . . . .
H51A H 1.010851 0.408073 0.608007 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.903904 0.355011 0.618488 0.069 Uiso 1 1 calc GR . . . .
H51C H 1.000474 0.349256 0.663562 0.069 Uiso 1 1 calc GR . . . .
C63 C 0.52693(19) 0.74903(14) 0.57615(9) 0.0452(5) Uani 1 1 d . . . . .
H63A H 0.487122 0.796172 0.563869 0.068 Uiso 1 1 calc GR . . . .
H63B H 0.481157 0.699245 0.573999 0.068 Uiso 1 1 calc GR . . . .
H63C H 0.587534 0.742768 0.550066 0.068 Uiso 1 1 calc GR . . . .
C74 C 0.5876(10) 0.4009(8) 0.6045(4) 0.052(3) Uani 0.472(8) 1 d D U P A 1
H74 H 0.545639 0.355235 0.617436 0.062 Uiso 0.472(8) 1 calc R . P A 1
C60 C 0.9640(2) 0.97517(18) 0.58267(13) 0.0617(7) Uani 1 1 d . . . . .
H60A H 0.925366 0.961809 0.546115 0.093 Uiso 1 1 calc GR . . . .
H60B H 1.039785 0.970260 0.576044 0.093 Uiso 1 1 calc GR . . . .
H60C H 0.950023 1.031469 0.595121 0.093 Uiso 1 1 calc GR . . . .
C71 C 0.7108(6) 0.5317(4) 0.5651(2) 0.0356(13) Uani 0.472(8) 1 d D U P A 1
H71 H 0.756752 0.575722 0.553155 0.043 Uiso 0.472(8) 1 calc R . P A 1
C73 C 0.6202(8) 0.4017(4) 0.5472(2) 0.061(2) Uani 0.472(8) 1 d D U P A 1
H73 H 0.599667 0.357804 0.521129 0.073 Uiso 0.472(8) 1 calc R . P A 1
C72 C 0.6833(7) 0.4666(4) 0.5274(2) 0.060(2) Uani 0.472(8) 1 d D U P A 1
H72 H 0.707740 0.466601 0.487992 0.072 Uiso 0.472(8) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F1 2.1861(11) . ?
Mg1 N2 2.0199(13) . ?
Mg1 N1 2.0258(14) . ?
Mg1 C3 2.4820(16) . ?
Mg1 C4 2.5473(16) . ?
Mg1 C5 2.5202(16) . ?
Mg1 C2 2.4086(16) . ?
Mg1 C1 2.4357(16) . ?
Mg2 F2 2.1590(11) . ?
Mg2 N3 2.0176(13) . ?
Mg2 N4 2.0255(14) . ?
Mg2 C3 2.5431(16) . ?
Mg2 C4 2.5255(16) . ?
Mg2 C5 2.4514(16) . ?
Mg2 C2 2.4747(16) . ?
Mg2 C1 2.4110(16) . ?
F3 C77 1.3488(17) . ?
F17 C93 1.3460(19) . ?
F22 C99 1.3511(18) . ?
F4 C78 1.3438(18) . ?
F12 C87 1.3537(19) . ?
F18 C95 1.3557(18) . ?
F13 C89 1.353(2) . ?
F7 C81 1.3496(18) . ?
F11 C86 1.3429(18) . ?
F8 C83 1.3509(18) . ?
F2 C70 1.3876(19) . ?
F10 C85 1.3375(19) . ?
F5 C79 1.3372(18) . ?
F6 C80 1.3435(18) . ?
F1 C64 1.3903(18) . ?
F21 C98 1.3409(19) . ?
F9 C84 1.340(2) . ?
F16 C92 1.342(2) . ?
F19 C96 1.3456(19) . ?
F14 C90 1.342(2) . ?
F20 C97 1.3362(19) . ?
F15 C91 1.343(2) . ?
N2 C9 1.3296(19) . ?
N2 C23 1.4369(18) . ?
N3 C40 1.437(2) . ?
N3 C36 1.332(2) . ?
N4 C52 1.440(2) . ?
N4 C38 1.332(2) . ?
N1 C7 1.331(2) . ?
N1 C11 1.437(2) . ?
C77 C76 1.390(2) . ?
C77 C78 1.385(2) . ?
C9 C8 1.403(2) . ?
C9 C10 1.511(2) . ?
C23 C24 1.414(2) . ?
C23 C28 1.406(2) . ?
C24 C25 1.396(2) . ?
C24 C29 1.519(2) . ?
C88 C93 1.385(2) . ?
C88 C89 1.392(2) . ?
C88 B1 1.660(2) . ?
C99 C94 1.392(2) . ?
C99 C98 1.388(2) . ?
C82 C87 1.386(2) . ?
C82 C83 1.393(2) . ?
C82 B1 1.661(2) . ?
C94 C95 1.389(2) . ?
C94 B1 1.655(2) . ?
C93 C92 1.393(2) . ?
C28 C32 1.523(2) . ?
C28 C27 1.396(2) . ?
C76 C81 1.389(2) . ?
C76 B1 1.652(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.406(2) . ?
C40 C41 1.414(2) . ?
C40 C45 1.406(2) . ?
C98 C97 1.375(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(2) . ?
C78 C79 1.376(2) . ?
C64 C65 1.366(2) . ?
C64 C69 1.365(2) . ?
C85 C86 1.377(2) . ?
C85 C84 1.380(2) . ?
C32 H32 1.0000 . ?
C32 C33 1.534(2) . ?
C32 C34 1.532(2) . ?
C79 C80 1.376(2) . ?
C87 C86 1.386(2) . ?
C81 C80 1.385(2) . ?
C89 C90 1.386(2) . ?
C36 C37 1.406(2) . ?
C36 C35 1.514(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C41 1.524(2) . ?
C46 C48 1.531(2) . ?
C46 C47 1.532(2) . ?
C41 C42 1.393(2) . ?
C95 C96 1.378(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(2) . ?
C3 C2 1.403(3) . ?
C92 C91 1.377(3) . ?
C7 C6 1.517(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(2) . ?
C45 C49 1.519(2) . ?
C45 C44 1.397(2) . ?
C83 C84 1.379(2) . ?
C11 C16 1.412(2) . ?
C11 C12 1.406(3) . ?
C52 C57 1.413(2) . ?
C52 C53 1.403(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.530(2) . ?
C29 C31 1.533(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(2) . ?
C5 H5 0.9500 . ?
C5 C1 1.412(3) . ?
C96 C97 1.378(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.415(3) . ?
C27 H27 0.9500 . ?
C38 C39 1.515(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 C20 1.523(3) . ?
C16 C15 1.396(2) . ?
C1 H1 0.9500 . ?
C90 C91 1.376(3) . ?
C12 C13 1.399(2) . ?
C12 C17 1.523(3) . ?
C57 C61 1.516(3) . ?
C57 C56 1.398(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C70 C75A 1.359(10) . ?
C70 C71A 1.372(5) . ?
C70 C75 1.364(10) . ?
C70 C71 1.396(6) . ?
C75A H75A 0.9500 . ?
C75A C74A 1.377(10) . ?
C74A H74A 0.9500 . ?
C74A C73A 1.378(9) . ?
C73A H73A 0.9500 . ?
C73A C72A 1.379(6) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.393(6) . ?
C71A H71A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.532(3) . ?
C61 C63 1.535(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.377(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 C58 1.524(3) . ?
C53 C54 1.404(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.532(2) . ?
C49 C51 1.531(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(3) . ?
C20 C22 1.520(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.402(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.389(11) . ?
C13 H13 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.534(3) . ?
C17 C18 1.536(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.531(3) . ?
C58 C60 1.534(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(3) . ?
C68 H68 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C55 H55 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C73 1.367(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.388(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.383(6) . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Mg1 C3 116.96(5) . . ?
F1 Mg1 C4 132.09(5) . . ?
F1 Mg1 C5 106.28(5) . . ?
F1 Mg1 C2 84.27(5) . . ?
F1 Mg1 C1 78.03(5) . . ?
N2 Mg1 F1 91.78(5) . . ?
N2 Mg1 N1 95.73(5) . . ?
N2 Mg1 C3 143.57(6) . . ?
N2 Mg1 C4 111.57(6) . . ?
N2 Mg1 C5 98.21(5) . . ?
N2 Mg1 C2 150.06(6) . . ?
N2 Mg1 C1 116.23(6) . . ?
N1 Mg1 F1 101.62(5) . . ?
N1 Mg1 C3 99.44(6) . . ?
N1 Mg1 C4 116.05(6) . . ?
N1 Mg1 C5 148.25(6) . . ?
N1 Mg1 C2 114.15(6) . . ?
N1 Mg1 C1 148.04(6) . . ?
C3 Mg1 C4 32.39(6) . . ?
C3 Mg1 C5 54.23(5) . . ?
C5 Mg1 C4 32.21(6) . . ?
C2 Mg1 C3 33.30(6) . . ?
C2 Mg1 C4 54.49(5) . . ?
C2 Mg1 C5 55.18(5) . . ?
C2 Mg1 C1 33.95(6) . . ?
C1 Mg1 C3 55.20(5) . . ?
C1 Mg1 C4 54.27(5) . . ?
C1 Mg1 C5 33.06(6) . . ?
F2 Mg2 C3 134.60(5) . . ?
F2 Mg2 C4 107.41(5) . . ?
F2 Mg2 C5 80.33(5) . . ?
F2 Mg2 C2 120.71(6) . . ?
F2 Mg2 C1 87.59(5) . . ?
N3 Mg2 F2 96.21(5) . . ?
N3 Mg2 N4 95.49(6) . . ?
N3 Mg2 C3 107.37(6) . . ?
N3 Mg2 C4 98.97(5) . . ?
N3 Mg2 C5 120.67(6) . . ?
N3 Mg2 C2 138.18(6) . . ?
N3 Mg2 C1 153.12(6) . . ?
N4 Mg2 F2 100.65(5) . . ?
N4 Mg2 C3 114.59(6) . . ?
N4 Mg2 C4 146.64(6) . . ?
N4 Mg2 C5 143.66(6) . . ?
N4 Mg2 C2 96.09(6) . . ?
N4 Mg2 C1 109.99(6) . . ?
C4 Mg2 C3 32.16(6) . . ?
C5 Mg2 C3 54.29(5) . . ?
C5 Mg2 C4 32.78(6) . . ?
C5 Mg2 C2 55.27(5) . . ?
C2 Mg2 C3 32.43(6) . . ?
C2 Mg2 C4 54.04(5) . . ?
C1 Mg2 C3 54.69(5) . . ?
C1 Mg2 C4 54.82(5) . . ?
C1 Mg2 C5 33.76(6) . . ?
C1 Mg2 C2 33.63(6) . . ?
C70 F2 Mg2 150.58(10) . . ?
C64 F1 Mg1 154.86(10) . . ?
C9 N2 Mg1 119.66(10) . . ?
C9 N2 C23 120.81(12) . . ?
C23 N2 Mg1 119.47(9) . . ?
C40 N3 Mg2 120.13(10) . . ?
C36 N3 Mg2 119.42(10) . . ?
C36 N3 C40 120.36(13) . . ?
C52 N4 Mg2 120.95(10) . . ?
C38 N4 Mg2 119.38(11) . . ?
C38 N4 C52 119.53(13) . . ?
C7 N1 Mg1 120.07(11) . . ?
C7 N1 C11 119.08(13) . . ?
C11 N1 Mg1 120.83(10) . . ?
F3 C77 C76 119.67(13) . . ?
F3 C77 C78 116.01(13) . . ?
C78 C77 C76 124.31(14) . . ?
N2 C9 C8 124.53(14) . . ?
N2 C9 C10 120.31(13) . . ?
C8 C9 C10 115.16(13) . . ?
C24 C23 N2 117.71(13) . . ?
C28 C23 N2 121.08(13) . . ?
C28 C23 C24 120.99(13) . . ?
C23 C24 C29 120.02(13) . . ?
C25 C24 C23 118.35(14) . . ?
C25 C24 C29 121.62(14) . . ?
C93 C88 C89 113.58(14) . . ?
C93 C88 B1 126.83(13) . . ?
C89 C88 B1 119.36(14) . . ?
F22 C99 C94 120.99(13) . . ?
F22 C99 C98 114.81(14) . . ?
C98 C99 C94 124.21(14) . . ?
C87 C82 C83 112.80(14) . . ?
C87 C82 B1 127.44(14) . . ?
C83 C82 B1 119.61(13) . . ?
C99 C94 B1 127.63(13) . . ?
C95 C94 C99 112.86(13) . . ?
C95 C94 B1 119.21(13) . . ?
F17 C93 C88 121.46(14) . . ?
F17 C93 C92 114.95(15) . . ?
C88 C93 C92 123.59(15) . . ?
C23 C28 C32 122.44(13) . . ?
C27 C28 C23 118.23(14) . . ?
C27 C28 C32 119.33(14) . . ?
C77 C76 B1 119.64(13) . . ?
C81 C76 C77 113.12(14) . . ?
C81 C76 B1 126.91(13) . . ?
C9 C8 H8 115.1 . . ?
C9 C8 C7 129.88(14) . . ?
C7 C8 H8 115.1 . . ?
C41 C40 N3 117.90(13) . . ?
C45 C40 N3 121.10(14) . . ?
C45 C40 C41 120.73(14) . . ?
F21 C98 C99 120.52(15) . . ?
F21 C98 C97 119.60(14) . . ?
C97 C98 C99 119.88(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.04(14) . . ?
C26 C25 H25 119.5 . . ?
F4 C78 C77 120.35(14) . . ?
F4 C78 C79 119.88(14) . . ?
C79 C78 C77 119.77(14) . . ?
C65 C64 F1 117.87(14) . . ?
C69 C64 F1 117.35(15) . . ?
C69 C64 C65 124.77(16) . . ?
F10 C85 C86 120.68(15) . . ?
F10 C85 C84 120.82(15) . . ?
C86 C85 C84 118.49(14) . . ?
C28 C32 H32 108.1 . . ?
C28 C32 C33 111.73(13) . . ?
C28 C32 C34 110.85(13) . . ?
C33 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C34 C32 C33 109.73(13) . . ?
F5 C79 C78 121.21(14) . . ?
F5 C79 C80 120.27(14) . . ?
C78 C79 C80 118.52(14) . . ?
F12 C87 C82 120.92(14) . . ?
F12 C87 C86 115.04(13) . . ?
C82 C87 C86 124.04(15) . . ?
F7 C81 C76 120.98(14) . . ?
F7 C81 C80 114.62(14) . . ?
C80 C81 C76 124.40(14) . . ?
F13 C89 C88 119.55(14) . . ?
F13 C89 C90 115.77(15) . . ?
C90 C89 C88 124.67(16) . . ?
N3 C36 C37 124.15(14) . . ?
N3 C36 C35 120.15(14) . . ?
C37 C36 C35 115.70(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C41 C46 H46 107.3 . . ?
C41 C46 C48 111.50(13) . . ?
C41 C46 C47 113.51(13) . . ?
C48 C46 H46 107.3 . . ?
C48 C46 C47 109.57(13) . . ?
C47 C46 H46 107.3 . . ?
C40 C41 C46 121.01(14) . . ?
C42 C41 C40 118.25(14) . . ?
C42 C41 C46 120.74(14) . . ?
F18 C95 C94 119.26(13) . . ?
F18 C95 C96 115.86(14) . . ?
C96 C95 C94 124.88(15) . . ?
Mg1 C3 Mg2 119.31(7) . . ?
Mg1 C3 H3 119.0 . . ?
Mg2 C3 H3 121.4 . . ?
C4 C3 Mg1 76.37(9) . . ?
C4 C3 Mg2 73.23(9) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 Mg1 70.48(9) . . ?
C2 C3 Mg2 71.10(9) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.08(15) . . ?
F16 C92 C93 120.17(16) . . ?
F16 C92 C91 119.76(15) . . ?
C91 C92 C93 120.06(17) . . ?
N1 C7 C8 124.27(14) . . ?
N1 C7 C6 120.49(14) . . ?
C8 C7 C6 115.21(13) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.07(14) . . ?
C27 C26 H26 120.0 . . ?
C40 C45 C49 122.60(14) . . ?
C44 C45 C40 118.61(15) . . ?
C44 C45 C49 118.78(15) . . ?
F8 C83 C82 119.13(13) . . ?
F8 C83 C84 115.57(14) . . ?
C84 C83 C82 125.29(15) . . ?
C16 C11 N1 118.57(15) . . ?
C12 C11 N1 120.22(15) . . ?
C12 C11 C16 121.07(15) . . ?
C57 C52 N4 119.46(15) . . ?
C53 C52 N4 119.23(15) . . ?
C53 C52 C57 121.14(15) . . ?
C24 C29 H29 107.2 . . ?
C24 C29 C30 111.13(13) . . ?
C24 C29 C31 113.56(13) . . ?
C30 C29 H29 107.2 . . ?
C30 C29 C31 110.23(13) . . ?
C31 C29 H29 107.2 . . ?
Mg1 C4 H4 121.8 . . ?
Mg2 C4 Mg1 117.50(6) . . ?
Mg2 C4 H4 120.6 . . ?
C3 C4 Mg1 71.25(9) . . ?
C3 C4 Mg2 74.61(9) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.47(14) . . ?
C5 C4 Mg1 72.83(9) . . ?
C5 C4 Mg2 70.71(9) . . ?
C5 C4 H4 125.8 . . ?
Mg1 C5 H5 120.5 . . ?
Mg2 C5 Mg1 121.45(7) . . ?
Mg2 C5 H5 117.7 . . ?
C4 C5 Mg1 74.95(9) . . ?
C4 C5 Mg2 76.51(9) . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C1 107.63(15) . . ?
C1 C5 Mg1 70.19(9) . . ?
C1 C5 Mg2 71.55(9) . . ?
C1 C5 H5 126.2 . . ?
F19 C96 C95 120.70(15) . . ?
F19 C96 C97 119.57(14) . . ?
C95 C96 C97 119.73(15) . . ?
C36 C37 H37 115.1 . . ?
C38 C37 C36 129.89(14) . . ?
C38 C37 H37 115.1 . . ?
C64 C65 H65 121.3 . . ?
C64 C65 C66 117.47(16) . . ?
C66 C65 H65 121.3 . . ?
F11 C86 C85 119.45(14) . . ?
F11 C86 C87 120.38(15) . . ?
C85 C86 C87 120.18(15) . . ?
Mg1 C2 Mg2 125.27(7) . . ?
Mg1 C2 H2 115.8 . . ?
Mg2 C2 H2 118.7 . . ?
C3 C2 Mg1 76.23(9) . . ?
C3 C2 Mg2 76.47(9) . . ?
C3 C2 H2 126.0 . . ?
C3 C2 C1 107.95(15) . . ?
C1 C2 Mg1 74.08(9) . . ?
C1 C2 Mg2 70.72(9) . . ?
C1 C2 H2 126.0 . . ?
F9 C84 C85 119.73(15) . . ?
F9 C84 C83 121.18(15) . . ?
C83 C84 C85 119.07(15) . . ?
F6 C80 C79 119.67(14) . . ?
F6 C80 C81 120.58(14) . . ?
C79 C80 C81 119.74(15) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.31(15) . . ?
C26 C27 H27 119.3 . . ?
N4 C38 C37 124.31(14) . . ?
N4 C38 C39 120.49(15) . . ?
C37 C38 C39 115.20(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C16 C20 120.73(15) . . ?
C15 C16 C11 118.14(17) . . ?
C15 C16 C20 121.13(16) . . ?
Mg1 C1 H1 117.2 . . ?
Mg2 C1 Mg1 126.96(7) . . ?
Mg2 C1 H1 115.8 . . ?
C5 C1 Mg1 76.76(9) . . ?
C5 C1 Mg2 74.69(9) . . ?
C5 C1 C2 107.86(15) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 Mg1 71.97(9) . . ?
C2 C1 Mg2 75.65(9) . . ?
C2 C1 H1 126.1 . . ?
F20 C97 C98 120.77(16) . . ?
F20 C97 C96 120.81(16) . . ?
C98 C97 C96 118.41(14) . . ?
F14 C90 C89 120.71(17) . . ?
F14 C90 C91 120.12(16) . . ?
C91 C90 C89 119.16(16) . . ?
C11 C12 C17 122.27(15) . . ?
C13 C12 C11 118.33(17) . . ?
C13 C12 C17 119.37(17) . . ?
C52 C57 C61 121.73(15) . . ?
C56 C57 C52 118.07(17) . . ?
C56 C57 C61 120.18(16) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.34(15) . . ?
C43 C42 H42 119.3 . . ?
F15 C91 C92 120.45(18) . . ?
F15 C91 C90 120.70(17) . . ?
C90 C91 C92 118.85(15) . . ?
F2 C70 C71 117.8(2) . . ?
C75A C70 F2 120.8(6) . . ?
C75A C70 C71A 121.8(7) . . ?
C71A C70 F2 115.6(2) . . ?
C75 C70 F2 114.2(6) . . ?
C75 C70 C71 125.1(7) . . ?
C70 C75A H75A 119.7 . . ?
C70 C75A C74A 120.7(11) . . ?
C74A C75A H75A 119.7 . . ?
C75A C74A H74A 120.7 . . ?
C75A C74A C73A 118.6(10) . . ?
C73A C74A H74A 120.7 . . ?
C74A C73A H73A 119.8 . . ?
C74A C73A C72A 120.3(6) . . ?
C72A C73A H73A 119.8 . . ?
C73A C72A H72A 119.6 . . ?
C73A C72A C71A 120.8(4) . . ?
C71A C72A H72A 119.6 . . ?
C70 C71A C72A 117.3(4) . . ?
C70 C71A H71A 121.3 . . ?
C72A C71A H71A 121.3 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C57 C61 H61 107.5 . . ?
C57 C61 C62 113.73(15) . . ?
C57 C61 C63 111.36(15) . . ?
C62 C61 H61 107.5 . . ?
C62 C61 C63 109.06(16) . . ?
C63 C61 H61 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.83(15) . . ?
C44 C43 H43 120.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C53 C58 123.20(16) . . ?
C52 C53 C54 118.14(17) . . ?
C54 C53 C58 118.63(17) . . ?
C45 C49 H49 108.0 . . ?
C45 C49 C50 111.60(15) . . ?
C45 C49 C51 111.68(15) . . ?
C50 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
C51 C49 C50 109.38(15) . . ?
C16 C20 H20 106.7 . . ?
C16 C20 C21 112.89(17) . . ?
C21 C20 H20 106.7 . . ?
C22 C20 C16 114.43(15) . . ?
C22 C20 H20 106.7 . . ?
C22 C20 C21 109.02(15) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44 119.4 . . ?
C43 C44 C45 121.24(16) . . ?
C43 C44 H44 119.4 . . ?
C64 C69 H69 121.8 . . ?
C64 C69 C68 116.46(17) . . ?
C68 C69 H69 121.8 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.15(18) . . ?
C14 C15 H15 119.4 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.18(16) . . ?
C13 C14 H14 119.9 . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121.49(18) . . ?
C55 C56 H56 119.3 . . ?
C70 C75 H75 122.7 . . ?
C70 C75 C74 114.7(11) . . ?
C74 C75 H75 122.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.13(18) . . ?
C14 C13 H13 119.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C12 C17 H17 107.9 . . ?
C12 C17 C19 111.09(14) . . ?
C12 C17 C18 112.53(16) . . ?
C19 C17 H17 107.9 . . ?
C19 C17 C18 109.35(17) . . ?
C18 C17 H17 107.9 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C53 C58 H58 108.1 . . ?
C53 C58 C59 111.18(16) . . ?
C53 C58 C60 112.53(17) . . ?
C59 C58 H58 108.1 . . ?
C59 C58 C60 108.56(19) . . ?
C60 C58 H58 108.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.39(17) . . ?
C67 C66 H66 119.8 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.30(19) . . ?
C55 C54 H54 119.3 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.51(17) . . ?
C68 C67 H67 119.7 . . ?
C69 C68 H68 119.8 . . ?
C67 C68 C69 120.41(17) . . ?
C67 C68 H68 119.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C55 C54 119.85(18) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C88 B1 C82 113.07(12) . . ?
C94 B1 C88 113.42(12) . . ?
C94 B1 C82 101.87(11) . . ?
C76 B1 C88 101.50(11) . . ?
C76 B1 C82 113.40(12) . . ?
C76 B1 C94 114.10(12) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C75 C74 H74 118.4 . . ?
C73 C74 C75 123.2(11) . . ?
C73 C74 H74 118.4 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C70 C71 H71 121.7 . . ?
C72 C71 C70 116.6(4) . . ?
C72 C71 H71 121.7 . . ?
C74 C73 H73 120.2 . . ?
C74 C73 C72 119.7(7) . . ?
C72 C73 H73 120.2 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 F1 C64 C65 -46.6(3) . . . . ?
Mg1 F1 C64 C69 134.4(2) . . . . ?
Mg1 N2 C9 C8 -12.56(19) . . . . ?
Mg1 N2 C9 C10 167.25(10) . . . . ?
Mg1 N2 C23 C24 81.63(14) . . . . ?
Mg1 N2 C23 C28 -93.14(14) . . . . ?
Mg1 N1 C7 C8 5.9(2) . . . . ?
Mg1 N1 C7 C6 -176.22(12) . . . . ?
Mg1 N1 C11 C16 75.05(16) . . . . ?
Mg1 N1 C11 C12 -100.65(15) . . . . ?
Mg1 C3 C4 Mg2 126.82(5) . . . . ?
Mg1 C3 C4 C5 63.76(11) . . . . ?
Mg1 C3 C2 Mg2 -132.10(6) . . . . ?
Mg1 C3 C2 C1 -67.89(11) . . . . ?
Mg1 C4 C5 Mg2 128.33(5) . . . . ?
Mg1 C4 C5 C1 63.02(11) . . . . ?
Mg1 C5 C1 Mg2 134.82(6) . . . . ?
Mg1 C5 C1 C2 65.80(11) . . . . ?
Mg1 C2 C1 Mg2 -137.39(6) . . . . ?
Mg1 C2 C1 C5 -69.02(11) . . . . ?
Mg2 F2 C70 C75A 158.1(11) . . . . ?
Mg2 F2 C70 C71A -36.8(5) . . . . ?
Mg2 F2 C70 C75 159.8(10) . . . . ?
Mg2 F2 C70 C71 -1.8(5) . . . . ?
Mg2 N3 C40 C41 -86.44(15) . . . . ?
Mg2 N3 C40 C45 87.52(15) . . . . ?
Mg2 N3 C36 C37 13.4(2) . . . . ?
Mg2 N3 C36 C35 -166.43(11) . . . . ?
Mg2 N4 C52 C57 -73.22(17) . . . . ?
Mg2 N4 C52 C53 101.99(15) . . . . ?
Mg2 N4 C38 C37 -10.0(2) . . . . ?
Mg2 N4 C38 C39 170.65(14) . . . . ?
Mg2 C3 C4 Mg1 -126.82(5) . . . . ?
Mg2 C3 C4 C5 -63.05(11) . . . . ?
Mg2 C3 C2 Mg1 132.10(6) . . . . ?
Mg2 C3 C2 C1 64.21(11) . . . . ?
Mg2 C4 C5 Mg1 -128.33(5) . . . . ?
Mg2 C4 C5 C1 -65.31(10) . . . . ?
Mg2 C5 C1 Mg1 -134.82(6) . . . . ?
Mg2 C5 C1 C2 -69.02(11) . . . . ?
Mg2 C2 C1 Mg1 137.39(6) . . . . ?
Mg2 C2 C1 C5 68.36(11) . . . . ?
F3 C77 C76 C81 -176.87(13) . . . . ?
F3 C77 C76 B1 -3.0(2) . . . . ?
F3 C77 C78 F4 -2.8(2) . . . . ?
F3 C77 C78 C79 176.83(13) . . . . ?
F17 C93 C92 F16 0.1(2) . . . . ?
F17 C93 C92 C91 -179.64(14) . . . . ?
F22 C99 C94 C95 -177.76(13) . . . . ?
F22 C99 C94 B1 -4.2(2) . . . . ?
F22 C99 C98 F21 -1.0(2) . . . . ?
F22 C99 C98 C97 178.74(14) . . . . ?
F4 C78 C79 F5 0.7(2) . . . . ?
F4 C78 C79 C80 -179.36(14) . . . . ?
F12 C87 C86 F11 -2.5(2) . . . . ?
F12 C87 C86 C85 177.67(13) . . . . ?
F18 C95 C96 F19 0.2(2) . . . . ?
F18 C95 C96 C97 -179.34(14) . . . . ?
F13 C89 C90 F14 -1.4(2) . . . . ?
F13 C89 C90 C91 177.84(14) . . . . ?
F7 C81 C80 F6 -1.0(2) . . . . ?
F7 C81 C80 C79 178.34(15) . . . . ?
F8 C83 C84 F9 0.7(2) . . . . ?
F8 C83 C84 C85 179.00(14) . . . . ?
F2 C70 C75A C74A 170.5(11) . . . . ?
F2 C70 C71A C72A -172.6(4) . . . . ?
F2 C70 C75 C74 -169.4(11) . . . . ?
F2 C70 C71 C72 168.6(5) . . . . ?
F10 C85 C86 F11 -1.5(2) . . . . ?
F10 C85 C86 C87 178.38(14) . . . . ?
F10 C85 C84 F9 1.2(2) . . . . ?
F10 C85 C84 C83 -177.12(14) . . . . ?
F5 C79 C80 F6 0.7(2) . . . . ?
F5 C79 C80 C81 -178.61(15) . . . . ?
F1 C64 C65 C66 -178.97(15) . . . . ?
F1 C64 C69 C68 178.70(16) . . . . ?
F21 C98 C97 F20 0.3(2) . . . . ?
F21 C98 C97 C96 179.57(15) . . . . ?
F16 C92 C91 F15 0.9(2) . . . . ?
F16 C92 C91 C90 -179.08(15) . . . . ?
F19 C96 C97 F20 -0.1(3) . . . . ?
F19 C96 C97 C98 -179.35(15) . . . . ?
F14 C90 C91 F15 -0.4(3) . . . . ?
F14 C90 C91 C92 179.61(15) . . . . ?
N2 C9 C8 C7 -10.5(3) . . . . ?
N2 C23 C24 C25 -174.55(13) . . . . ?
N2 C23 C24 C29 6.21(19) . . . . ?
N2 C23 C28 C32 -6.0(2) . . . . ?
N2 C23 C28 C27 173.67(13) . . . . ?
N3 C40 C41 C46 -4.7(2) . . . . ?
N3 C40 C41 C42 174.47(14) . . . . ?
N3 C40 C45 C49 4.5(2) . . . . ?
N3 C40 C45 C44 -174.70(14) . . . . ?
N3 C36 C37 C38 10.9(3) . . . . ?
N4 C52 C57 C61 -6.0(2) . . . . ?
N4 C52 C57 C56 175.53(15) . . . . ?
N4 C52 C53 C58 1.6(2) . . . . ?
N4 C52 C53 C54 -176.41(16) . . . . ?
N1 C11 C16 C20 4.7(2) . . . . ?
N1 C11 C16 C15 -175.37(14) . . . . ?
N1 C11 C12 C13 175.35(14) . . . . ?
N1 C11 C12 C17 -2.5(2) . . . . ?
C77 C76 C81 F7 179.12(14) . . . . ?
C77 C76 C81 C80 -1.3(2) . . . . ?
C77 C76 B1 C88 -71.78(16) . . . . ?
C77 C76 B1 C82 166.64(13) . . . . ?
C77 C76 B1 C94 50.59(19) . . . . ?
C77 C78 C79 F5 -178.98(14) . . . . ?
C77 C78 C79 C80 1.0(2) . . . . ?
C9 N2 C23 C24 -101.33(16) . . . . ?
C9 N2 C23 C28 83.90(17) . . . . ?
C9 C8 C7 N1 14.4(3) . . . . ?
C9 C8 C7 C6 -163.58(16) . . . . ?
C23 N2 C9 C8 170.40(14) . . . . ?
C23 N2 C9 C10 -9.8(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C23 C24 C29 C30 79.38(17) . . . . ?
C23 C24 C29 C31 -155.67(14) . . . . ?
C23 C28 C32 C33 -123.10(15) . . . . ?
C23 C28 C32 C34 114.18(16) . . . . ?
C23 C28 C27 C26 1.0(2) . . . . ?
C24 C23 C28 C32 179.37(13) . . . . ?
C24 C23 C28 C27 -0.9(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C88 C93 C92 F16 -179.74(14) . . . . ?
C88 C93 C92 C91 0.5(2) . . . . ?
C88 C89 C90 F14 178.03(15) . . . . ?
C88 C89 C90 C91 -2.8(3) . . . . ?
C99 C94 C95 F18 178.36(13) . . . . ?
C99 C94 C95 C96 -2.0(2) . . . . ?
C99 C94 B1 C88 134.17(15) . . . . ?
C99 C94 B1 C82 -104.00(16) . . . . ?
C99 C94 B1 C76 18.6(2) . . . . ?
C99 C98 C97 F20 -179.39(15) . . . . ?
C99 C98 C97 C96 -0.1(2) . . . . ?
C82 C87 C86 F11 177.22(14) . . . . ?
C82 C87 C86 C85 -2.6(2) . . . . ?
C82 C83 C84 F9 -178.41(15) . . . . ?
C82 C83 C84 C85 -0.1(3) . . . . ?
C94 C99 C98 F21 179.24(14) . . . . ?
C94 C99 C98 C97 -1.1(2) . . . . ?
C94 C95 C96 F19 -179.48(14) . . . . ?
C94 C95 C96 C97 1.0(3) . . . . ?
C93 C88 C89 F13 -176.92(13) . . . . ?
C93 C88 C89 C90 3.7(2) . . . . ?
C93 C88 B1 C82 -134.40(15) . . . . ?
C93 C88 B1 C94 -19.1(2) . . . . ?
C93 C88 B1 C76 103.79(16) . . . . ?
C93 C92 C91 F15 -179.36(15) . . . . ?
C93 C92 C91 C90 0.6(2) . . . . ?
C28 C23 C24 C25 0.2(2) . . . . ?
C28 C23 C24 C29 -179.01(13) . . . . ?
C76 C77 C78 F4 176.44(14) . . . . ?
C76 C77 C78 C79 -3.9(2) . . . . ?
C76 C81 C80 F6 179.44(15) . . . . ?
C76 C81 C80 C79 -1.2(3) . . . . ?
C40 N3 C36 C37 -169.86(14) . . . . ?
C40 N3 C36 C35 10.3(2) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C40 C45 C49 C50 -118.22(17) . . . . ?
C40 C45 C49 C51 119.00(19) . . . . ?
C40 C45 C44 C43 0.7(2) . . . . ?
C98 C99 C94 C95 2.0(2) . . . . ?
C98 C99 C94 B1 175.59(14) . . . . ?
C25 C24 C29 C30 -99.83(17) . . . . ?
C25 C24 C29 C31 25.1(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C78 C77 C76 C81 3.9(2) . . . . ?
C78 C77 C76 B1 177.76(14) . . . . ?
C78 C79 C80 F6 -179.27(15) . . . . ?
C78 C79 C80 C81 1.4(2) . . . . ?
C64 C65 C66 C67 0.3(3) . . . . ?
C64 C69 C68 C67 0.3(3) . . . . ?
C32 C28 C27 C26 -179.25(14) . . . . ?
C87 C82 C83 F8 178.09(13) . . . . ?
C87 C82 C83 C84 -2.8(2) . . . . ?
C87 C82 B1 C88 17.7(2) . . . . ?
C87 C82 B1 C94 -104.40(16) . . . . ?
C87 C82 B1 C76 132.53(15) . . . . ?
C81 C76 B1 C88 101.14(17) . . . . ?
C81 C76 B1 C82 -20.4(2) . . . . ?
C81 C76 B1 C94 -136.49(15) . . . . ?
C89 C88 C93 F17 177.64(13) . . . . ?
C89 C88 C93 C92 -2.5(2) . . . . ?
C89 C88 B1 C82 51.44(18) . . . . ?
C89 C88 B1 C94 166.79(13) . . . . ?
C89 C88 B1 C76 -70.36(16) . . . . ?
C89 C90 C91 F15 -179.61(15) . . . . ?
C89 C90 C91 C92 0.4(2) . . . . ?
C36 N3 C40 C41 96.87(17) . . . . ?
C36 N3 C40 C45 -89.16(18) . . . . ?
C36 C37 C38 N4 -13.0(3) . . . . ?
C36 C37 C38 C39 166.46(18) . . . . ?
C10 C9 C8 C7 169.69(16) . . . . ?
C46 C41 C42 C43 179.35(15) . . . . ?
C41 C40 C45 C49 178.33(14) . . . . ?
C41 C40 C45 C44 -0.9(2) . . . . ?
C41 C42 C43 C44 -0.4(3) . . . . ?
C95 C94 B1 C88 -52.61(18) . . . . ?
C95 C94 B1 C82 69.22(16) . . . . ?
C95 C94 B1 C76 -168.19(13) . . . . ?
C95 C96 C97 F20 179.41(15) . . . . ?
C95 C96 C97 C98 0.2(2) . . . . ?
C3 C4 C5 Mg1 -62.74(11) . . . . ?
C3 C4 C5 Mg2 65.58(11) . . . . ?
C3 C4 C5 C1 0.27(17) . . . . ?
C3 C2 C1 Mg1 69.35(11) . . . . ?
C3 C2 C1 Mg2 -68.04(11) . . . . ?
C3 C2 C1 C5 0.32(17) . . . . ?
C7 N1 C11 C16 -106.67(17) . . . . ?
C7 N1 C11 C12 77.63(19) . . . . ?
C45 C40 C41 C46 -178.69(14) . . . . ?
C45 C40 C41 C42 0.5(2) . . . . ?
C83 C82 C87 F12 -176.13(13) . . . . ?
C83 C82 C87 C86 4.2(2) . . . . ?
C83 C82 B1 C88 -167.16(13) . . . . ?
C83 C82 B1 C94 70.77(16) . . . . ?
C83 C82 B1 C76 -52.30(18) . . . . ?
C11 N1 C7 C8 -172.42(15) . . . . ?
C11 N1 C7 C6 5.5(2) . . . . ?
C11 C16 C20 C21 77.46(19) . . . . ?
C11 C16 C20 C22 -157.06(16) . . . . ?
C11 C16 C15 C14 0.0(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C11 C12 C17 C19 108.65(18) . . . . ?
C11 C12 C17 C18 -128.37(17) . . . . ?
C52 N4 C38 C37 165.74(16) . . . . ?
C52 N4 C38 C39 -13.6(2) . . . . ?
C52 C57 C61 C62 149.70(15) . . . . ?
C52 C57 C61 C63 -86.6(2) . . . . ?
C52 C57 C56 C55 0.6(3) . . . . ?
C52 C53 C58 C59 -114.21(19) . . . . ?
C52 C53 C58 C60 123.8(2) . . . . ?
C52 C53 C54 C55 1.1(3) . . . . ?
C29 C24 C25 C26 179.63(14) . . . . ?
C4 C3 C2 Mg1 67.74(11) . . . . ?
C4 C3 C2 Mg2 -64.37(11) . . . . ?
C4 C3 C2 C1 -0.16(17) . . . . ?
C4 C5 C1 Mg1 -66.17(11) . . . . ?
C4 C5 C1 Mg2 68.65(11) . . . . ?
C4 C5 C1 C2 -0.37(17) . . . . ?
C65 C64 C69 C68 -0.2(3) . . . . ?
C65 C66 C67 C68 -0.2(3) . . . . ?
C86 C85 C84 F9 -179.71(14) . . . . ?
C86 C85 C84 C83 2.0(2) . . . . ?
C2 C3 C4 Mg1 -63.83(11) . . . . ?
C2 C3 C4 Mg2 62.98(11) . . . . ?
C2 C3 C4 C5 -0.07(17) . . . . ?
C84 C85 C86 F11 179.46(14) . . . . ?
C84 C85 C86 C87 -0.7(2) . . . . ?
C27 C28 C32 C33 57.21(18) . . . . ?
C27 C28 C32 C34 -65.52(18) . . . . ?
C38 N4 C52 C57 111.16(17) . . . . ?
C38 N4 C52 C53 -73.6(2) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
C16 C11 C12 C17 -178.11(15) . . . . ?
C16 C15 C14 C13 -0.4(3) . . . . ?
C12 C11 C16 C20 -179.65(15) . . . . ?
C12 C11 C16 C15 0.3(2) . . . . ?
C57 C52 C53 C58 176.78(16) . . . . ?
C57 C52 C53 C54 -1.3(3) . . . . ?
C57 C56 C55 C54 -0.8(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C70 C75A C74A C73A -2(2) . . . . ?
C70 C75 C74 C73 4(2) . . . . ?
C70 C71 C72 C73 -3.1(11) . . . . ?
C75A C70 C71A C72A -7.6(13) . . . . ?
C75A C74A C73A C72A -1.2(15) . . . . ?
C74A C73A C72A C71A -0.4(11) . . . . ?
C73A C72A C71A C70 4.7(10) . . . . ?
C71A C70 C75A C74A 6(2) . . . . ?
C48 C46 C41 C40 -79.87(18) . . . . ?
C48 C46 C41 C42 100.98(17) . . . . ?
C35 C36 C37 C38 -169.19(17) . . . . ?
C61 C57 C56 C55 -177.85(18) . . . . ?
C47 C46 C41 C40 155.80(14) . . . . ?
C47 C46 C41 C42 -23.3(2) . . . . ?
C53 C52 C57 C61 178.88(15) . . . . ?
C53 C52 C57 C56 0.4(2) . . . . ?
C53 C54 C55 C56 -0.1(3) . . . . ?
C49 C45 C44 C43 -178.59(16) . . . . ?
C20 C16 C15 C14 179.97(16) . . . . ?
C44 C45 C49 C50 61.0(2) . . . . ?
C44 C45 C49 C51 -61.8(2) . . . . ?
C69 C64 C65 C66 -0.1(3) . . . . ?
C15 C16 C20 C21 -102.48(19) . . . . ?
C15 C16 C20 C22 23.0(2) . . . . ?
C15 C14 C13 C12 0.4(3) . . . . ?
C56 C57 C61 C62 -31.9(2) . . . . ?
C56 C57 C61 C63 91.8(2) . . . . ?
C75 C70 C71 C72 9.2(12) . . . . ?
C75 C74 C73 C72 1.4(18) . . . . ?
C13 C12 C17 C19 -69.2(2) . . . . ?
C13 C12 C17 C18 53.8(2) . . . . ?
C17 C12 C13 C14 177.81(16) . . . . ?
C58 C53 C54 C55 -177.0(2) . . . . ?
C66 C67 C68 C69 -0.1(3) . . . . ?
C54 C53 C58 C59 63.8(2) . . . . ?
C54 C53 C58 C60 -58.2(3) . . . . ?
B1 C88 C93 F17 3.2(2) . . . . ?
B1 C88 C93 C92 -176.98(14) . . . . ?
B1 C88 C89 F13 -2.0(2) . . . . ?
B1 C88 C89 C90 178.59(14) . . . . ?
B1 C82 C87 F12 -0.7(2) . . . . ?
B1 C82 C87 C86 179.61(14) . . . . ?
B1 C82 C83 F8 2.2(2) . . . . ?
B1 C82 C83 C84 -178.68(15) . . . . ?
B1 C94 C95 F18 4.2(2) . . . . ?
B1 C94 C95 C96 -176.18(15) . . . . ?
B1 C76 C81 F7 5.8(2) . . . . ?
B1 C76 C81 C80 -174.63(15) . . . . ?
C74 C73 C72 C71 -1.8(14) . . . . ?
C71 C70 C75 C74 -9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 354.0 93.2 ?
2 0.478 0.943 0.238 9.0 0.0 ?
3 0.522 0.057 0.762 9.0 0.0 ?


_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
;
####################################################################### 
# 
# 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_hasj190529a
_database_code_depnum_ccdc_archive 'CCDC 2073991'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 Mg N2, B C24 F20'
_chemical_formula_sum            'C58 H47 B F20 Mg N2'
_chemical_formula_weight         1187.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H47BF20MgN2
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9261(2)
_cell_length_b                   20.4561(2)
_cell_length_c                   17.1852(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.9367(14)
_cell_angle_gamma                90
_cell_volume                     5355.89(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6710
_cell_measurement_theta_min      3.9390
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 1 0.0927
-1 -1 2 0.0516
1 1 -2 0.0646
-2 -1 -1 0.0956
-10 5 1 0.1002
0 13 0 0.0186
0 11 -6 0.0222
0 5 -10 0.0277
0 4 10 0.0223
0 -4 -10 0.0322
2 -3 -11 0.0410
8 1 -9 0.0992
0 -10 -7 0.0383
9 -5 -4 0.1123
0 -11 5 0.0258
-2 -12 4 0.0390
3 -10 6 0.0431
0 -6 10 0.0114

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 1.0002 0.9991 0.0063 0.0456 -0.2532
-1.0006 -1.0000 1.9960 0.0339 0.1933 0.0371
1.0006 1.0000 -1.9960 -0.0339 -0.1933 -0.0371
-2.0000 -1.0002 -0.9991 -0.0063 -0.0456 0.2532
-9.5399 4.5340 1.0774 -0.6721 0.1617 0.7226
-0.0618 13.2673 -0.1537 -0.9255 -0.1725 -0.3371
0.3637 11.0077 -6.0643 -0.7579 -0.6482 -0.0739
0.2089 4.5865 -10.0801 -0.3207 -0.9065 0.2747
-0.1634 3.5765 10.3287 -0.2454 0.8281 -0.5040
-0.0496 -3.6453 -10.2476 0.2422 -0.8177 0.5222
1.9146 -2.9481 -10.8171 0.2668 -0.8999 0.3448
8.3509 0.6777 -8.8882 0.2576 -0.8663 -0.4279
0.4296 -10.3885 -6.7592 0.7326 -0.4489 0.5116
9.4585 -5.0724 -4.3532 0.7034 -0.4298 -0.5661
0.4915 -11.4947 5.1554 0.8230 0.5663 0.0447
-2.0755 -12.2040 4.2562 0.7753 0.5331 0.3388
3.1425 -9.6334 5.6003 0.7933 0.5463 -0.2689
-0.0528 -5.9053 9.5761 0.4178 0.8779 -0.2338

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20676
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.752
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -18.00   1.00   12.50    --  -41.64 -38.00  90.00   91
  2  ω   -110.00 -65.00   1.00   12.50    --  -41.64 -38.00  30.00   45
  3  ω     23.00  97.00   1.00   12.50    --   41.64-125.00   0.00   74
  4  ω     35.00  80.00   1.00   50.00    --  106.30 -61.00 -30.00   45
  5  ω     24.00  98.00   1.00   50.00    --  106.30 -94.00-150.00   74
  6  ω     90.00 116.00   1.00   50.00    --  106.30 -61.00 -30.00   26
  7  ω    135.00 175.00   1.00   50.00    --  106.30  45.00-120.00   40
  8  ω     33.00  74.00   1.00   50.00    --  106.30 -45.00-150.00   41
  9  ω     87.00 132.00   1.00   50.00    --  106.30 -45.00-150.00   45
 10  ω     27.00  86.00   1.00   50.00    --  106.30 -94.00 150.00   59
 11  ω     81.00 107.00   1.00   50.00    --  106.30  45.00-120.00   26
 12  ω    117.00 164.00   1.00   50.00    --  106.30  30.00 -30.00   47
 13  ω     78.00 104.00   1.00   50.00    --  106.30  30.00 -30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374861000
_diffrn_orient_matrix_UB_12      -0.0695765000
_diffrn_orient_matrix_UB_13      0.0009308000
_diffrn_orient_matrix_UB_21      -0.0131922000
_diffrn_orient_matrix_UB_22      -0.0120864000
_diffrn_orient_matrix_UB_23      0.0841550000
_diffrn_orient_matrix_UB_31      -0.0929008000
_diffrn_orient_matrix_UB_32      -0.0263152000
_diffrn_orient_matrix_UB_33      -0.0411508000
_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                8283
_reflns_number_total             10462
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10462
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.9502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C30 \\sim C31A-C30A \\sim C34A-C30A \\sim C34-C30 \\sim C32A-C31A \\sim
C32-C31 \\sim C33A-C32A ~
 C33-C32 \\sim C33-C34 \\sim C33A-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
4. Rigid body (RIGU) restrains
 C30A, C31A, C32A, C33A, C34A, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(H34A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c),
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.56162(4) 0.73870(3) 0.82475(4) 0.02796(14) Uani 1 1 d . . . . .
N1 N 0.63062(10) 0.76252(7) 0.94398(9) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.60325(9) 0.64138(7) 0.84234(9) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.72889(13) 0.74436(10) 1.08171(11) 0.0303(4) Uani 1 1 d . . . . .
H1A H 0.790659 0.744227 1.082461 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.720776 0.714157 1.123196 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.712000 0.788579 1.093192 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.67279(11) 0.72317(9) 0.99972(10) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.67045(11) 0.64996(9) 0.99006(10) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.631335 0.633551 1.021155 0.028 Uiso 1 1 calc R . . . .
H3B H 0.730170 0.634292 1.019142 0.028 Uiso 1 1 calc R . . . .
C4 C 0.64395(11) 0.61429(9) 0.90988(11) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.67136(14) 0.54405(9) 0.91856(12) 0.0322(4) Uani 1 1 d . . . . .
H5A H 0.643973 0.520929 0.867513 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.652681 0.524006 0.962594 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.735357 0.541206 0.931245 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.63307(12) 0.83215(9) 0.96355(11) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.70148(13) 0.87131(9) 0.95357(12) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.70123(15) 0.93678(10) 0.97557(14) 0.0375(5) Uani 1 1 d . . . . .
H8 H 0.746348 0.964859 0.969333 0.045 Uiso 1 1 calc R . . . .
C9 C 0.63681(15) 0.96184(10) 1.00629(14) 0.0397(5) Uani 1 1 d . . . . .
H9 H 0.639179 1.006362 1.022512 0.048 Uiso 1 1 calc R . . . .
C10 C 0.56895(14) 0.92247(10) 1.01354(13) 0.0356(4) Uani 1 1 d . . . . .
H10 H 0.524478 0.940499 1.033795 0.043 Uiso 1 1 calc R . . . .
C11 C 0.56486(13) 0.85681(9) 0.99159(12) 0.0293(4) Uani 1 1 d . . . . .
C12 C 0.77377(15) 0.84527(10) 0.92045(13) 0.0367(5) Uani 1 1 d . . . . .
H12 H 0.764764 0.797135 0.911759 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7695(2) 0.87674(16) 0.83820(16) 0.0581(7) Uani 1 1 d . . . . .
H13A H 0.712428 0.867304 0.799010 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.816364 0.858850 0.818115 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.776976 0.924156 0.845028 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.86495(16) 0.85609(13) 0.98017(16) 0.0462(5) Uani 1 1 d . . . . .
H14A H 0.875745 0.903075 0.988771 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.909482 0.837068 0.957828 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.868015 0.835048 1.032159 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.49153(13) 0.81370(10) 1.00203(13) 0.0321(4) Uani 1 1 d . . . . .
H15 H 0.486770 0.775056 0.965366 0.038 Uiso 1 1 calc R . . . .
C16 C 0.40160(14) 0.84772(11) 0.97950(15) 0.0402(5) Uani 1 1 d . . . . .
H16A H 0.355621 0.815211 0.976740 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.390911 0.869133 0.926491 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.400925 0.880497 1.020900 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.51267(15) 0.78831(10) 1.08957(14) 0.0369(5) Uani 1 1 d . . . . .
H17A H 0.559822 0.755830 1.099177 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.460173 0.768058 1.097877 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.531511 0.824803 1.127608 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.58757(12) 0.60322(8) 0.76793(11) 0.0242(3) Uani 1 1 d . . . . .
C19 C 0.65632(13) 0.59759(10) 0.73227(12) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.63915(14) 0.56265(11) 0.65975(13) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.684043 0.558076 0.633896 0.045 Uiso 1 1 calc R . . . .
C21 C 0.55784(15) 0.53443(12) 0.62462(13) 0.0405(5) Uani 1 1 d . . . . .
H21 H 0.547709 0.510474 0.575391 0.049 Uiso 1 1 calc R . . . .
C22 C 0.49119(14) 0.54100(10) 0.66100(12) 0.0338(4) Uani 1 1 d . . . . .
H22 H 0.435708 0.521413 0.636386 0.041 Uiso 1 1 calc R . . . .
C23 C 0.50442(12) 0.57581(9) 0.73289(11) 0.0258(4) Uani 1 1 d . . . . .
C24 C 0.74744(13) 0.62669(11) 0.76982(13) 0.0353(4) Uani 1 1 d . . . . .
H24 H 0.748086 0.647683 0.822543 0.042 Uiso 1 1 calc R . . . .
C25 C 0.81780(15) 0.57356(13) 0.78791(16) 0.0482(6) Uani 1 1 d . . . . .
H25A H 0.802602 0.539510 0.821592 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.874662 0.592733 0.817025 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.821293 0.554326 0.736715 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.76840(17) 0.67948(14) 0.71496(18) 0.0523(6) Uani 1 1 d . . . . .
H26A H 0.771343 0.659589 0.663947 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.824983 0.699741 0.742664 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.722282 0.712874 0.703210 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.43072(12) 0.58187(9) 0.77279(11) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.441690 0.622388 0.806822 0.033 Uiso 1 1 calc R . . . .
C28 C 0.43152(14) 0.52390(10) 0.82927(13) 0.0359(4) Uani 1 1 d . . . . .
H28A H 0.383805 0.528821 0.854188 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.487857 0.522540 0.871953 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.423398 0.483210 0.797854 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.33929(13) 0.58831(10) 0.71059(13) 0.0330(4) Uani 1 1 d . . . . .
H29A H 0.341280 0.621415 0.669947 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.296544 0.601438 0.738700 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.321878 0.546179 0.683566 0.050 Uiso 1 1 calc GR . . . .
C30A C 0.5667(18) 0.7967(12) 0.7024(18) 0.042(4) Uani 0.32(3) 1 d D U P A 1
H30A H 0.619124 0.804328 0.688049 0.051 Uiso 0.32(3) 1 calc R . P A 1
C31A C 0.531(2) 0.8362(14) 0.750(2) 0.041(4) Uani 0.32(3) 1 d D U P A 1
H31A H 0.554994 0.876670 0.772677 0.049 Uiso 0.32(3) 1 calc R . P A 1
C32A C 0.4540(16) 0.8083(10) 0.7586(16) 0.036(3) Uani 0.32(3) 1 d D U P A 1
H32A H 0.417206 0.825778 0.788193 0.043 Uiso 0.32(3) 1 calc R . P A 1
C33A C 0.4423(13) 0.7497(7) 0.7151(13) 0.032(3) Uani 0.32(3) 1 d D U P A 1
H33A H 0.395911 0.719356 0.710208 0.038 Uiso 0.32(3) 1 calc R . P A 1
C34A C 0.5106(18) 0.7437(10) 0.6803(13) 0.041(3) Uani 0.32(3) 1 d D U P A 1
H34A H 0.517695 0.708555 0.646607 0.050 Uiso 0.32(3) 1 calc R . P A 1
C30 C 0.5438(8) 0.7945(5) 0.7047(7) 0.0366(17) Uani 0.68(3) 1 d D U P A 2
H30 H 0.591882 0.798644 0.682818 0.044 Uiso 0.68(3) 1 calc R . P A 2
C31 C 0.5213(8) 0.8392(5) 0.7591(9) 0.0307(17) Uani 0.68(3) 1 d D U P A 2
H31 H 0.551614 0.878350 0.780070 0.037 Uiso 0.68(3) 1 calc R . P A 2
C32 C 0.4468(7) 0.8148(4) 0.7760(6) 0.0299(15) Uani 0.68(3) 1 d D U P A 2
H32 H 0.417388 0.834911 0.810563 0.036 Uiso 0.68(3) 1 calc R . P A 2
C33 C 0.4218(7) 0.7555(4) 0.7337(6) 0.0338(16) Uani 0.68(3) 1 d D U P A 2
H33 H 0.373500 0.728773 0.735183 0.041 Uiso 0.68(3) 1 calc R . P A 2
C34 C 0.4815(8) 0.7428(3) 0.6889(5) 0.0345(19) Uani 0.68(3) 1 d D U P A 2
H34 H 0.480305 0.706352 0.654321 0.041 Uiso 0.68(3) 1 calc R . P A 2
F1 F 0.48447(7) 0.76933(5) 0.41466(7) 0.0307(2) Uani 1 1 d . . . . .
F2 F 0.35812(7) 0.80382(6) 0.47724(7) 0.0346(3) Uani 1 1 d . . . . .
F3 F 0.37616(7) 0.90902(6) 0.57696(7) 0.0314(2) Uani 1 1 d . . . . .
F4 F 0.52352(7) 0.98422(5) 0.60666(7) 0.0310(2) Uani 1 1 d . . . . .
F5 F 0.64598(7) 0.95728(5) 0.53307(7) 0.0287(2) Uani 1 1 d . . . . .
F6 F 0.81040(7) 0.84744(5) 0.37985(7) 0.0292(2) Uani 1 1 d . . . . .
F7 F 0.97614(7) 0.85827(6) 0.46842(8) 0.0386(3) Uani 1 1 d . . . . .
F8 F 1.01824(8) 0.86923(7) 0.63305(9) 0.0441(3) Uani 1 1 d . . . . .
F9 F 0.88806(9) 0.86556(8) 0.70676(8) 0.0508(4) Uani 1 1 d . . . . .
F10 F 0.72175(8) 0.85207(6) 0.62061(7) 0.0359(3) Uani 1 1 d . . . . .
F11 F 0.50608(7) 0.84099(5) 0.28602(7) 0.0283(2) Uani 1 1 d . . . . .
F12 F 0.45665(8) 0.92931(6) 0.16695(7) 0.0358(3) Uani 1 1 d . . . . .
F13 F 0.55735(9) 1.03614(6) 0.16547(7) 0.0404(3) Uani 1 1 d . . . . .
F14 F 0.70500(8) 1.05650(5) 0.29266(8) 0.0360(3) Uani 1 1 d . . . . .
F15 F 0.75154(7) 0.97353(5) 0.41458(7) 0.0292(2) Uani 1 1 d . . . . .
F16 F 0.64918(9) 0.73199(6) 0.52792(7) 0.0358(3) Uani 1 1 d . . . . .
F17 F 0.66539(11) 0.60649(6) 0.49135(9) 0.0491(3) Uani 1 1 d . . . . .
F18 F 0.68702(10) 0.57284(6) 0.34576(8) 0.0438(3) Uani 1 1 d . . . . .
F19 F 0.68785(8) 0.66758(6) 0.23486(7) 0.0339(3) Uani 1 1 d . . . . .
F20 F 0.66900(7) 0.79204(5) 0.26711(6) 0.0274(2) Uani 1 1 d . . . . .
C35 C 0.57556(11) 0.85961(8) 0.47367(10) 0.0222(3) Uani 1 1 d . . . . .
C36 C 0.49910(12) 0.82349(9) 0.46122(11) 0.0247(3) Uani 1 1 d . . . . .
C37 C 0.43214(12) 0.84012(9) 0.49391(11) 0.0258(4) Uani 1 1 d . . . . .
C38 C 0.44005(11) 0.89363(9) 0.54366(11) 0.0247(4) Uani 1 1 d . . . . .
C39 C 0.51450(12) 0.93171(9) 0.55820(11) 0.0241(3) Uani 1 1 d . . . . .
C40 C 0.57785(11) 0.91506(9) 0.52135(11) 0.0233(3) Uani 1 1 d . . . . .
C41 C 0.75495(12) 0.85309(9) 0.49386(11) 0.0241(3) Uani 1 1 d . . . . .
C42 C 0.82566(12) 0.85278(9) 0.46119(11) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.91184(12) 0.85897(9) 0.50573(13) 0.0299(4) Uani 1 1 d . . . . .
C44 C 0.93405(13) 0.86431(10) 0.58876(13) 0.0339(4) Uani 1 1 d . . . . .
C45 C 0.86784(14) 0.86189(11) 0.62565(12) 0.0346(4) Uani 1 1 d . . . . .
C46 C 0.78110(13) 0.85575(10) 0.57816(12) 0.0287(4) Uani 1 1 d . . . . .
C47 C 0.63318(11) 0.90052(8) 0.35640(11) 0.0228(3) Uani 1 1 d . . . . .
C48 C 0.55784(12) 0.89406(9) 0.29075(11) 0.0249(4) Uani 1 1 d . . . . .
C49 C 0.53085(13) 0.93867(9) 0.22802(11) 0.0290(4) Uani 1 1 d . . . . .
C50 C 0.58135(14) 0.99330(9) 0.22752(11) 0.0297(4) Uani 1 1 d . . . . .
C51 C 0.65574(13) 1.00305(9) 0.29105(12) 0.0279(4) Uani 1 1 d . . . . .
C52 C 0.67912(12) 0.95782(9) 0.35392(11) 0.0246(4) Uani 1 1 d . . . . .
C53 C 0.65555(11) 0.76943(9) 0.39937(11) 0.0229(3) Uani 1 1 d . . . . .
C54 C 0.65661(13) 0.71847(9) 0.45329(11) 0.0278(4) Uani 1 1 d . . . . .
C55 C 0.66512(14) 0.65319(10) 0.43628(13) 0.0328(4) Uani 1 1 d . . . . .
C56 C 0.67580(13) 0.63592(9) 0.36224(13) 0.0308(4) Uani 1 1 d . . . . .
C57 C 0.67630(12) 0.68405(9) 0.30689(11) 0.0264(4) Uani 1 1 d . . . . .
C58 C 0.66648(11) 0.74875(9) 0.32585(11) 0.0231(3) Uani 1 1 d . . . . .
B1 B 0.65418(13) 0.84578(9) 0.43098(12) 0.0221(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0813(16) . ?
Mg1 N2 2.0923(15) . ?
Mg1 C30A 2.44(3) . ?
Mg1 C31A 2.35(4) . ?
Mg1 C32A 2.26(3) . ?
Mg1 C33A 2.264(13) . ?
Mg1 C34A 2.38(2) . ?
Mg1 C30 2.303(13) . ?
Mg1 C31 2.342(14) . ?
Mg1 C32 2.361(11) . ?
Mg1 C33 2.343(8) . ?
Mg1 C34 2.314(7) . ?
N1 C2 1.281(2) . ?
N1 C6 1.461(2) . ?
N2 C4 1.279(2) . ?
N2 C18 1.456(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(2) . ?
C2 C3 1.506(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(2) . ?
C4 C5 1.497(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.402(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.522(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C15 1.515(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(3) . ?
C12 C14 1.531(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.537(3) . ?
C15 C17 1.533(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(3) . ?
C18 C23 1.402(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.527(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C27 1.527(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(3) . ?
C24 C26 1.533(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C27 C29 1.541(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.380(13) . ?
C30A C34A 1.387(13) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.399(13) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.396(12) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.391(10) . ?
C34A H34A 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.426(6) . ?
C30 C34 1.421(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.412(6) . ?
C34 H34 0.9500 . ?
F1 C36 1.347(2) . ?
F2 C37 1.351(2) . ?
F3 C38 1.342(2) . ?
F4 C39 1.341(2) . ?
F5 C40 1.355(2) . ?
F6 C42 1.352(2) . ?
F7 C43 1.357(2) . ?
F8 C44 1.339(2) . ?
F9 C45 1.338(2) . ?
F10 C46 1.354(2) . ?
F11 C48 1.351(2) . ?
F12 C49 1.346(2) . ?
F13 C50 1.347(2) . ?
F14 C51 1.341(2) . ?
F15 C52 1.349(2) . ?
F16 C54 1.350(2) . ?
F17 C55 1.344(2) . ?
F18 C56 1.344(2) . ?
F19 C57 1.346(2) . ?
F20 C58 1.352(2) . ?
C35 C36 1.387(3) . ?
C35 C40 1.394(3) . ?
C35 B1 1.650(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.372(3) . ?
C38 C39 1.379(3) . ?
C39 C40 1.381(3) . ?
C41 C42 1.397(3) . ?
C41 C46 1.387(3) . ?
C41 B1 1.660(3) . ?
C42 C43 1.369(3) . ?
C43 C44 1.371(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.391(3) . ?
C47 C48 1.393(3) . ?
C47 C52 1.389(3) . ?
C47 B1 1.661(3) . ?
C48 C49 1.382(3) . ?
C49 C50 1.378(3) . ?
C50 C51 1.372(3) . ?
C51 C52 1.388(3) . ?
C53 C54 1.392(3) . ?
C53 C58 1.391(2) . ?
C53 B1 1.656(3) . ?
C54 C55 1.382(3) . ?
C55 C56 1.378(3) . ?
C56 C57 1.371(3) . ?
C57 C58 1.383(3) . ?

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 91.51(6) . . ?
N1 Mg1 C30A 126.5(6) . . ?
N1 Mg1 C31A 108.0(7) . . ?
N1 Mg1 C32A 116.9(6) . . ?
N1 Mg1 C33A 150.5(7) . . ?
N1 Mg1 C34A 159.9(6) . . ?
N1 Mg1 C30 131.1(2) . . ?
N1 Mg1 C31 105.1(3) . . ?
N1 Mg1 C32 109.1(2) . . ?
N1 Mg1 C33 138.5(3) . . ?
N1 Mg1 C34 164.36(18) . . ?
N2 Mg1 C30A 120.0(6) . . ?
N2 Mg1 C31A 153.4(7) . . ?
N2 Mg1 C32A 146.4(6) . . ?
N2 Mg1 C33A 111.7(4) . . ?
N2 Mg1 C34A 100.9(5) . . ?
N2 Mg1 C30 123.5(2) . . ?
N2 Mg1 C31 159.3(3) . . ?
N2 Mg1 C32 149.1(2) . . ?
N2 Mg1 C33 115.79(18) . . ?
N2 Mg1 C34 103.8(2) . . ?
C31A Mg1 C30A 33.5(5) . . ?
C31A Mg1 C34A 55.7(8) . . ?
C32A Mg1 C30A 58.0(6) . . ?
C32A Mg1 C31A 35.3(5) . . ?
C32A Mg1 C34A 58.0(5) . . ?
C33A Mg1 C30A 57.6(6) . . ?
C33A Mg1 C31A 57.8(7) . . ?
C33A Mg1 C32A 35.9(4) . . ?
C33A Mg1 C34A 34.8(3) . . ?
C34A Mg1 C30A 33.5(4) . . ?
C30 Mg1 C31 35.7(2) . . ?
C30 Mg1 C32 58.3(3) . . ?
C30 Mg1 C33 58.9(2) . . ?
C30 Mg1 C34 35.9(2) . . ?
C31 Mg1 C32 34.5(2) . . ?
C31 Mg1 C33 58.4(3) . . ?
C33 Mg1 C32 34.90(19) . . ?
C34 Mg1 C31 59.3(3) . . ?
C34 Mg1 C32 58.4(2) . . ?
C34 Mg1 C33 35.28(17) . . ?
C2 N1 Mg1 126.90(13) . . ?
C2 N1 C6 117.85(15) . . ?
C6 N1 Mg1 115.20(11) . . ?
C4 N2 Mg1 126.78(13) . . ?
C4 N2 C18 118.46(15) . . ?
C18 N2 Mg1 114.65(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 124.15(17) . . ?
N1 C2 C3 123.47(16) . . ?
C1 C2 C3 112.38(15) . . ?
C2 C3 H3A 106.1 . . ?
C2 C3 H3B 106.1 . . ?
C2 C3 C4 125.00(15) . . ?
H3A C3 H3B 106.3 . . ?
C4 C3 H3A 106.1 . . ?
C4 C3 H3B 106.1 . . ?
N2 C4 C3 123.58(16) . . ?
N2 C4 C5 124.22(17) . . ?
C5 C4 C3 112.20(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.88(17) . . ?
C7 C6 C11 122.89(17) . . ?
C11 C6 N1 117.23(17) . . ?
C6 C7 C12 123.04(17) . . ?
C8 C7 C6 116.91(19) . . ?
C8 C7 C12 120.05(19) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 122.12(17) . . ?
C10 C11 C6 117.38(19) . . ?
C10 C11 C15 120.43(18) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 111.2(2) . . ?
C7 C12 C14 111.84(18) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 109.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 113.61(17) . . ?
C11 C15 C17 110.91(17) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 108.82(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.06(16) . . ?
C23 C18 N2 119.36(16) . . ?
C23 C18 C19 122.54(17) . . ?
C18 C19 C24 123.27(18) . . ?
C20 C19 C18 117.19(19) . . ?
C20 C19 C24 119.53(18) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.25(19) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.29(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C27 121.87(16) . . ?
C22 C23 C18 117.84(18) . . ?
C22 C23 C27 120.27(17) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C26 111.42(18) . . ?
C25 C24 C19 111.06(19) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 110.39(19) . . ?
C26 C24 H24 107.9 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 110.89(16) . . ?
C23 C27 C29 112.96(16) . . ?
C28 C27 H27 107.7 . . ?
C28 C27 C29 109.75(16) . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg1 C30A H30A 123.8 . . ?
C31A C30A Mg1 69.8(17) . . ?
C31A C30A H30A 127.0 . . ?
C31A C30A C34A 106.0(14) . . ?
C34A C30A Mg1 71.0(13) . . ?
C34A C30A H30A 127.0 . . ?
Mg1 C31A H31A 121.0 . . ?
C30A C31A Mg1 76.7(18) . . ?
C30A C31A H31A 124.7 . . ?
C30A C31A C32A 110.6(16) . . ?
C32A C31A Mg1 69.1(16) . . ?
C32A C31A H31A 124.7 . . ?
Mg1 C32A H32A 117.5 . . ?
C31A C32A Mg1 75.7(18) . . ?
C31A C32A H32A 127.0 . . ?
C33A C32A Mg1 72.0(10) . . ?
C33A C32A C31A 106.0(13) . . ?
C33A C32A H32A 127.0 . . ?
Mg1 C33A H33A 116.8 . . ?
C32A C33A Mg1 72.1(11) . . ?
C32A C33A H33A 126.0 . . ?
C34A C33A Mg1 77.1(10) . . ?
C34A C33A C32A 107.9(12) . . ?
C34A C33A H33A 126.0 . . ?
Mg1 C34A H34A 122.6 . . ?
C30A C34A Mg1 75.6(14) . . ?
C30A C34A C33A 109.5(12) . . ?
C30A C34A H34A 125.2 . . ?
C33A C34A Mg1 68.1(8) . . ?
C33A C34A H34A 125.2 . . ?
Mg1 C30 H30 119.7 . . ?
C31 C30 Mg1 73.7(7) . . ?
C31 C30 H30 126.0 . . ?
C34 C30 Mg1 72.5(5) . . ?
C34 C30 H30 126.0 . . ?
C34 C30 C31 107.9(6) . . ?
Mg1 C31 H31 121.3 . . ?
C30 C31 Mg1 70.6(6) . . ?
C30 C31 H31 126.3 . . ?
C32 C31 Mg1 73.5(7) . . ?
C32 C31 C30 107.4(6) . . ?
C32 C31 H31 126.3 . . ?
Mg1 C32 H32 122.4 . . ?
C31 C32 Mg1 72.0(7) . . ?
C31 C32 H32 125.4 . . ?
C31 C32 C33 109.2(5) . . ?
C33 C32 Mg1 71.8(4) . . ?
C33 C32 H32 125.4 . . ?
Mg1 C33 H33 121.2 . . ?
C32 C33 Mg1 73.3(5) . . ?
C32 C33 H33 126.1 . . ?
C32 C33 C34 107.8(5) . . ?
C34 C33 Mg1 71.2(4) . . ?
C34 C33 H33 126.1 . . ?
Mg1 C34 H34 120.5 . . ?
C30 C34 Mg1 71.7(5) . . ?
C30 C34 H34 126.2 . . ?
C33 C34 Mg1 73.5(4) . . ?
C33 C34 C30 107.6(4) . . ?
C33 C34 H34 126.2 . . ?
C36 C35 C40 113.32(16) . . ?
C36 C35 B1 125.89(16) . . ?
C40 C35 B1 120.52(15) . . ?
F1 C36 C35 121.48(16) . . ?
F1 C36 C37 115.01(16) . . ?
C37 C36 C35 123.50(17) . . ?
F2 C37 C36 120.42(16) . . ?
F2 C37 C38 119.12(16) . . ?
C38 C37 C36 120.46(16) . . ?
F3 C38 C37 120.62(16) . . ?
F3 C38 C39 120.58(16) . . ?
C37 C38 C39 118.79(16) . . ?
F4 C39 C38 119.73(16) . . ?
F4 C39 C40 121.46(16) . . ?
C38 C39 C40 118.81(16) . . ?
F5 C40 C35 119.26(15) . . ?
F5 C40 C39 115.78(15) . . ?
C39 C40 C35 124.95(16) . . ?
C42 C41 B1 118.54(16) . . ?
C46 C41 C42 112.83(17) . . ?
C46 C41 B1 128.51(16) . . ?
F6 C42 C41 119.52(16) . . ?
F6 C42 C43 115.77(16) . . ?
C43 C42 C41 124.70(18) . . ?
F7 C43 C42 120.43(18) . . ?
F7 C43 C44 119.41(18) . . ?
C42 C43 C44 120.14(18) . . ?
F8 C44 C43 120.65(19) . . ?
F8 C44 C45 120.9(2) . . ?
C43 C44 C45 118.37(18) . . ?
F9 C45 C44 119.49(18) . . ?
F9 C45 C46 120.86(19) . . ?
C44 C45 C46 119.66(19) . . ?
F10 C46 C41 121.09(17) . . ?
F10 C46 C45 114.77(17) . . ?
C41 C46 C45 124.15(18) . . ?
C48 C47 B1 119.55(16) . . ?
C52 C47 C48 113.10(17) . . ?
C52 C47 B1 127.10(16) . . ?
F11 C48 C47 119.43(16) . . ?
F11 C48 C49 115.97(16) . . ?
C49 C48 C47 124.60(18) . . ?
F12 C49 C48 121.14(18) . . ?
F12 C49 C50 119.46(17) . . ?
C50 C49 C48 119.39(18) . . ?
F13 C50 C49 120.06(18) . . ?
F13 C50 C51 121.05(18) . . ?
C51 C50 C49 118.89(17) . . ?
F14 C51 C50 119.95(17) . . ?
F14 C51 C52 120.30(18) . . ?
C50 C51 C52 119.74(18) . . ?
F15 C52 C47 121.12(16) . . ?
F15 C52 C51 114.68(16) . . ?
C51 C52 C47 124.20(17) . . ?
C54 C53 B1 119.14(16) . . ?
C58 C53 C54 113.36(16) . . ?
C58 C53 B1 127.02(16) . . ?
F16 C54 C53 119.43(16) . . ?
F16 C54 C55 116.10(17) . . ?
C55 C54 C53 124.47(18) . . ?
F17 C55 C54 121.22(18) . . ?
F17 C55 C56 119.47(18) . . ?
C56 C55 C54 119.28(18) . . ?
F18 C56 C55 120.04(18) . . ?
F18 C56 C57 121.01(18) . . ?
C57 C56 C55 118.94(17) . . ?
F19 C57 C56 119.24(17) . . ?
F19 C57 C58 120.75(17) . . ?
C56 C57 C58 120.00(17) . . ?
F20 C58 C53 121.19(16) . . ?
F20 C58 C57 114.89(15) . . ?
C57 C58 C53 123.92(17) . . ?
C35 B1 C41 114.22(15) . . ?
C35 B1 C47 102.66(13) . . ?
C35 B1 C53 113.08(14) . . ?
C41 B1 C47 112.38(14) . . ?
C53 B1 C41 101.29(14) . . ?
C53 B1 C47 113.69(14) . . ?

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 C2 C1 173.28(14) . . . . ?
Mg1 N1 C2 C3 -7.4(3) . . . . ?
Mg1 N1 C6 C7 -90.55(18) . . . . ?
Mg1 N1 C6 C11 89.12(18) . . . . ?
Mg1 N2 C4 C3 -1.0(2) . . . . ?
Mg1 N2 C4 C5 179.45(14) . . . . ?
Mg1 N2 C18 C19 95.22(16) . . . . ?
Mg1 N2 C18 C23 -82.31(17) . . . . ?
Mg1 C30A C31A C32A -61(2) . . . . ?
Mg1 C30A C34A C33A 60.0(13) . . . . ?
Mg1 C31A C32A C33A -66.2(15) . . . . ?
Mg1 C32A C33A C34A -69.4(12) . . . . ?
Mg1 C33A C34A C30A -64.7(17) . . . . ?
Mg1 C30 C31 C32 -64.8(9) . . . . ?
Mg1 C30 C34 C33 65.2(5) . . . . ?
Mg1 C31 C32 C33 -62.6(7) . . . . ?
Mg1 C32 C33 C34 -63.3(5) . . . . ?
Mg1 C33 C34 C30 -64.0(6) . . . . ?
N1 C2 C3 C4 20.0(3) . . . . ?
N1 C6 C7 C8 -178.18(17) . . . . ?
N1 C6 C7 C12 1.8(3) . . . . ?
N1 C6 C11 C10 177.35(17) . . . . ?
N1 C6 C11 C15 0.4(3) . . . . ?
N2 C18 C19 C20 -178.01(17) . . . . ?
N2 C18 C19 C24 3.0(3) . . . . ?
N2 C18 C23 C22 178.56(16) . . . . ?
N2 C18 C23 C27 -3.1(3) . . . . ?
C1 C2 C3 C4 -160.63(16) . . . . ?
C2 N1 C6 C7 87.1(2) . . . . ?
C2 N1 C6 C11 -93.3(2) . . . . ?
C2 C3 C4 N2 -15.3(3) . . . . ?
C2 C3 C4 C5 164.25(17) . . . . ?
C4 N2 C18 C19 -81.3(2) . . . . ?
C4 N2 C18 C23 101.2(2) . . . . ?
C6 N1 C2 C1 -4.0(3) . . . . ?
C6 N1 C2 C3 175.27(16) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C12 C13 114.7(2) . . . . ?
C6 C7 C12 C14 -122.4(2) . . . . ?
C6 C11 C15 C16 -143.09(19) . . . . ?
C6 C11 C15 C17 94.0(2) . . . . ?
C7 C6 C11 C10 -3.0(3) . . . . ?
C7 C6 C11 C15 -179.95(18) . . . . ?
C7 C8 C9 C10 -2.0(4) . . . . ?
C8 C7 C12 C13 -65.3(3) . . . . ?
C8 C7 C12 C14 57.6(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C6 1.3(3) . . . . ?
C9 C10 C11 C15 178.3(2) . . . . ?
C10 C11 C15 C16 40.0(3) . . . . ?
C10 C11 C15 C17 -82.9(2) . . . . ?
C11 C6 C7 C8 2.2(3) . . . . ?
C11 C6 C7 C12 -177.82(19) . . . . ?
C12 C7 C8 C9 -179.6(2) . . . . ?
C18 N2 C4 C3 175.01(15) . . . . ?
C18 N2 C4 C5 -4.5(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C19 C24 C25 120.1(2) . . . . ?
C18 C19 C24 C26 -116.4(2) . . . . ?
C18 C23 C27 C28 -91.2(2) . . . . ?
C18 C23 C27 C29 145.10(18) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C18 C23 C27 179.46(17) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C19 C24 C25 -58.9(3) . . . . ?
C20 C19 C24 C26 64.6(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C27 -179.21(19) . . . . ?
C22 C23 C27 C28 87.0(2) . . . . ?
C22 C23 C27 C29 -36.6(2) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C23 C18 C19 C24 -179.56(18) . . . . ?
C24 C19 C20 C21 178.7(2) . . . . ?
C30A C31A C32A Mg1 66(2) . . . . ?
C30A C31A C32A C33A 0(3) . . . . ?
C31A C30A C34A Mg1 -61(2) . . . . ?
C31A C30A C34A C33A -1(3) . . . . ?
C31A C32A C33A Mg1 69(2) . . . . ?
C31A C32A C33A C34A -1(3) . . . . ?
C32A C33A C34A Mg1 66.0(13) . . . . ?
C32A C33A C34A C30A 1(2) . . . . ?
C34A C30A C31A Mg1 62.2(18) . . . . ?
C34A C30A C31A C32A 1(3) . . . . ?
C30 C31 C32 Mg1 62.9(9) . . . . ?
C30 C31 C32 C33 0.3(13) . . . . ?
C31 C30 C34 Mg1 -65.6(8) . . . . ?
C31 C30 C34 C33 -0.4(11) . . . . ?
C31 C32 C33 Mg1 62.7(9) . . . . ?
C31 C32 C33 C34 -0.6(11) . . . . ?
C32 C33 C34 Mg1 64.6(6) . . . . ?
C32 C33 C34 C30 0.6(9) . . . . ?
C34 C30 C31 Mg1 64.9(7) . . . . ?
C34 C30 C31 C32 0.1(13) . . . . ?
F1 C36 C37 F2 -1.2(3) . . . . ?
F1 C36 C37 C38 178.78(16) . . . . ?
F2 C37 C38 F3 1.5(3) . . . . ?
F2 C37 C38 C39 -177.84(16) . . . . ?
F3 C38 C39 F4 0.6(3) . . . . ?
F3 C38 C39 C40 -178.57(16) . . . . ?
F4 C39 C40 F5 -4.2(3) . . . . ?
F4 C39 C40 C35 176.55(16) . . . . ?
F6 C42 C43 F7 -1.2(3) . . . . ?
F6 C42 C43 C44 -179.62(17) . . . . ?
F7 C43 C44 F8 0.4(3) . . . . ?
F7 C43 C44 C45 -177.05(18) . . . . ?
F8 C44 C45 F9 1.1(3) . . . . ?
F8 C44 C45 C46 -179.00(19) . . . . ?
F9 C45 C46 F10 -1.8(3) . . . . ?
F9 C45 C46 C41 178.55(19) . . . . ?
F11 C48 C49 F12 0.8(2) . . . . ?
F11 C48 C49 C50 -178.44(16) . . . . ?
F12 C49 C50 F13 -1.4(3) . . . . ?
F12 C49 C50 C51 178.51(16) . . . . ?
F13 C50 C51 F14 1.1(3) . . . . ?
F13 C50 C51 C52 -179.59(16) . . . . ?
F14 C51 C52 F15 1.6(2) . . . . ?
F14 C51 C52 C47 -178.51(16) . . . . ?
F16 C54 C55 F17 0.3(3) . . . . ?
F16 C54 C55 C56 -177.95(18) . . . . ?
F17 C55 C56 F18 -0.5(3) . . . . ?
F17 C55 C56 C57 -179.35(18) . . . . ?
F18 C56 C57 F19 0.3(3) . . . . ?
F18 C56 C57 C58 -178.63(18) . . . . ?
F19 C57 C58 F20 0.4(2) . . . . ?
F19 C57 C58 C53 -179.06(16) . . . . ?
C35 C36 C37 F2 177.92(17) . . . . ?
C35 C36 C37 C38 -2.1(3) . . . . ?
C36 C35 C40 F5 -175.07(15) . . . . ?
C36 C35 C40 C39 4.2(3) . . . . ?
C36 C35 B1 C41 -137.76(18) . . . . ?
C36 C35 B1 C47 100.31(19) . . . . ?
C36 C35 B1 C53 -22.6(2) . . . . ?
C36 C37 C38 F3 -178.45(17) . . . . ?
C36 C37 C38 C39 2.2(3) . . . . ?
C37 C38 C39 F4 -179.98(16) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 F5 175.04(16) . . . . ?
C38 C39 C40 C35 -4.3(3) . . . . ?
C40 C35 C36 F1 178.08(16) . . . . ?
C40 C35 C36 C37 -1.0(3) . . . . ?
C40 C35 B1 C41 48.6(2) . . . . ?
C40 C35 B1 C47 -73.31(19) . . . . ?
C40 C35 B1 C53 163.79(16) . . . . ?
C41 C42 C43 F7 -179.83(17) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C42 C41 C46 F10 -175.58(17) . . . . ?
C42 C41 C46 C45 4.1(3) . . . . ?
C42 C41 B1 C35 -169.85(15) . . . . ?
C42 C41 B1 C47 -53.4(2) . . . . ?
C42 C41 B1 C53 68.28(19) . . . . ?
C42 C43 C44 F8 178.81(18) . . . . ?
C42 C43 C44 C45 1.3(3) . . . . ?
C43 C44 C45 F9 178.55(19) . . . . ?
C43 C44 C45 C46 -1.5(3) . . . . ?
C44 C45 C46 F10 178.29(18) . . . . ?
C44 C45 C46 C41 -1.4(3) . . . . ?
C46 C41 C42 F6 177.15(16) . . . . ?
C46 C41 C42 C43 -4.3(3) . . . . ?
C46 C41 B1 C35 14.5(3) . . . . ?
C46 C41 B1 C47 130.94(19) . . . . ?
C46 C41 B1 C53 -107.4(2) . . . . ?
C47 C48 C49 F12 -179.36(16) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C48 C47 C52 F15 176.92(15) . . . . ?
C48 C47 C52 C51 -2.9(3) . . . . ?
C48 C47 B1 C35 -68.00(19) . . . . ?
C48 C47 B1 C41 168.83(15) . . . . ?
C48 C47 B1 C53 54.5(2) . . . . ?
C48 C49 C50 F13 177.90(16) . . . . ?
C48 C49 C50 C51 -2.2(3) . . . . ?
C49 C50 C51 F14 -178.72(16) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 F15 -177.64(15) . . . . ?
C50 C51 C52 C47 2.2(3) . . . . ?
C52 C47 C48 F11 -179.05(15) . . . . ?
C52 C47 C48 C49 1.1(3) . . . . ?
C52 C47 B1 C35 105.77(19) . . . . ?
C52 C47 B1 C41 -17.4(2) . . . . ?
C52 C47 B1 C53 -131.73(18) . . . . ?
C53 C54 C55 F17 -179.83(18) . . . . ?
C53 C54 C55 C56 1.9(3) . . . . ?
C54 C53 C58 F20 -178.55(15) . . . . ?
C54 C53 C58 C57 0.8(3) . . . . ?
C54 C53 B1 C35 -52.0(2) . . . . ?
C54 C53 B1 C41 70.69(19) . . . . ?
C54 C53 B1 C47 -168.54(15) . . . . ?
C54 C55 C56 F18 177.84(19) . . . . ?
C54 C55 C56 C57 -1.0(3) . . . . ?
C55 C56 C57 F19 179.14(18) . . . . ?
C55 C56 C57 C58 0.2(3) . . . . ?
C56 C57 C58 F20 179.26(16) . . . . ?
C56 C57 C58 C53 -0.2(3) . . . . ?
C58 C53 C54 F16 178.11(16) . . . . ?
C58 C53 C54 C55 -1.7(3) . . . . ?
C58 C53 B1 C35 136.45(18) . . . . ?
C58 C53 B1 C41 -100.88(19) . . . . ?
C58 C53 B1 C47 19.9(2) . . . . ?
B1 C35 C36 F1 4.1(3) . . . . ?
B1 C35 C36 C37 -174.99(18) . . . . ?
B1 C35 C40 F5 -0.7(3) . . . . ?
B1 C35 C40 C39 178.57(17) . . . . ?
B1 C41 C42 F6 0.8(2) . . . . ?
B1 C41 C42 C43 179.38(17) . . . . ?
B1 C41 C46 F10 0.3(3) . . . . ?
B1 C41 C46 C45 179.92(19) . . . . ?
B1 C47 C48 F11 -4.4(2) . . . . ?
B1 C47 C48 C49 175.72(16) . . . . ?
B1 C47 C52 F15 2.8(3) . . . . ?
B1 C47 C52 C51 -177.04(16) . . . . ?
B1 C53 C54 F16 5.4(3) . . . . ?
B1 C53 C54 C55 -174.38(18) . . . . ?
B1 C53 C58 F20 -6.6(3) . . . . ?
B1 C53 C58 C57 172.82(17) . . . . ?

_olex2_date_sample_data_collection 2019-05-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.793
_oxdiff_exptl_absorpt_empirical_full_min 0.624
####################################################################### 
# 
# 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_hasj190614a
_database_code_depnum_ccdc_archive 'CCDC 2073988'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H53 B F20 Mg N2'
_chemical_formula_sum            'C63 H53 B F20 Mg N2'
_chemical_formula_weight         1253.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H53 B F20 Mg N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5647(6)
_cell_length_b                   13.9361(6)
_cell_length_c                   18.4496(4)
_cell_angle_alpha                97.935(3)
_cell_angle_beta                 98.421(3)
_cell_angle_gamma                115.012(4)
_cell_volume                     2823.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.5320
_cell_measurement_theta_min      3.5500
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0244
-1 -1 2 0.0390
0 1 -2 0.0188
2 1 -2 0.0490
1 -2 0 0.0486
-1 2 0 0.0354
0 1 1 0.0112
0 1 0 0.0079
0 -1 0 0.0291
2 -1 1 0.0577
-7 4 -4 0.0557
0 -7 -3 0.0277
2 4 7 0.0166

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.037
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
0.0021 -0.9998 1.9977 0.0156 -0.0321 -0.1861
-0.9986 -0.9997 1.9982 0.1035 -0.1390 -0.1729
-0.0021 0.9998 -1.9977 -0.0156 0.0321 0.1861
1.9993 0.9996 -1.9986 -0.1914 0.2459 0.1596
1.0011 -2.0017 0.0007 -0.1665 -0.1154 -0.0978
-1.0011 2.0017 -0.0007 0.1665 0.1154 0.0978
0.0007 1.0013 0.9980 0.0667 0.1506 -0.0296
-0.0002 1.0008 -0.0006 0.0393 0.1111 0.0423
0.0002 -1.0008 0.0006 -0.0393 -0.1111 -0.0423
2.0025 -1.0005 0.9983 -0.1877 0.1422 -0.1407
-7.3222 3.5790 -3.5546 0.6858 -0.5249 0.5042
-0.3495 -6.9910 -3.2335 -0.3326 -0.9413 -0.0574
1.5710 4.3698 6.7721 0.2199 0.9200 -0.3243

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18589
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.866
_diffrn_reflns_theta_min         3.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -55.00   1.00   12.50    --  -41.39 125.00  90.00   36
  2  ω   -112.00 -13.00   1.00   12.50    --  -41.39 -57.00-120.00   99
  3  ω    -63.00  28.00   1.00   12.50    --  -41.39  57.00  30.00   91
  4  ω    -65.00  31.00   1.00   12.50    --  -41.39  38.00-180.00   96
  5  ω     43.00 132.00   1.00   40.00    --  106.30 -61.00 -30.00   89
  6  ω     33.00 131.00   1.00   40.00    --  106.30 -30.00  60.00   98
  7  ω     57.00 129.00   1.00   40.00    --  106.30 -30.00-120.00   72
  8  ω     33.00 117.00   1.00   40.00    --  106.30-125.00-120.00   84
  9  ω     83.00 178.00   1.00   40.00    --  106.30  30.00  90.00   95
 10  ω    104.00 178.00   1.00   40.00    --  106.30  45.00  30.00   74
 11  ω     24.00 102.00   1.00   40.00    --  106.30 -94.00 -60.00   78
 12  ω    122.00 173.00   1.00   40.00    --  106.30 125.00   0.00   51
 13  ω     87.00 117.00   1.00   40.00    --  106.30-125.00  90.00   30
 14  ω     84.00 138.00   1.00   40.00    --  106.30 -77.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0878489000
_diffrn_orient_matrix_UB_12      0.0392374000
_diffrn_orient_matrix_UB_13      0.0275334000
_diffrn_orient_matrix_UB_21      0.1068542000
_diffrn_orient_matrix_UB_22      0.1110837000
_diffrn_orient_matrix_UB_23      0.0393924000
_diffrn_orient_matrix_UB_31      -0.0132636000
_diffrn_orient_matrix_UB_32      0.0421918000
_diffrn_orient_matrix_UB_33      -0.0720310000
_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                8529
_reflns_number_total             10978
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (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         0.259
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         10978
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.011
_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)+(0.0511P)²+0.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C34 \\sim C36-C35 \\sim C32-C39 \\sim C39-C38A
 with sigma of 0.02
 C37-C36 \\sim C38A-C37
 with sigma of 0.02
 C37-C36A \\sim C38-C37
 with sigma of 0.02
 C36A-C35 \\sim C39-C38
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C36 \\sim C38 \\sim C36A \\sim C38A: within 4A with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C35, C37, C39, C36, C38, C36A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H35A)=Sof(H37A)=Sof(H39A)=Sof(C36A)=Sof(H36C)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=1-FVAR(1)
 Sof(H35)=Sof(H37)=Sof(H39)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C32(H32), C34(H34), C35(H35),
 C35(H35A), C39(H39), C39(H39A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C36(H36A,H36B), C38A(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C37(H37),
 C37(H37A), C38(H38), C36A(H36C)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.84804(5) 0.72934(5) 0.73232(3) 0.01997(13) Uani 1 1 d . . . . .
F1 F 0.70640(10) 0.49692(9) 0.77227(6) 0.0235(2) Uani 1 1 d . . . . .
F2 F 0.88934(10) 0.69184(9) 0.83437(6) 0.0238(2) Uani 1 1 d . . . . .
F3 F 1.01475(10) 0.73441(9) 0.97791(7) 0.0296(3) Uani 1 1 d . . . . .
F4 F 0.95660(10) 0.57238(9) 1.05632(6) 0.0256(2) Uani 1 1 d . . . . .
F5 F 0.77994(10) 0.37728(9) 0.99483(6) 0.0237(2) Uani 1 1 d . . . . .
F6 F 0.80896(10) 0.24968(9) 0.87388(7) 0.0277(2) Uani 1 1 d . . . . .
F7 F 0.80115(11) 0.07464(10) 0.92185(8) 0.0357(3) Uani 1 1 d . . . . .
F8 F 0.59145(13) -0.07436(10) 0.94609(7) 0.0361(3) Uani 1 1 d . . . . .
F9 F 0.38860(11) -0.04820(10) 0.91575(7) 0.0329(3) Uani 1 1 d . . . . .
F10 F 0.39667(10) 0.13005(9) 0.87826(7) 0.0259(2) Uani 1 1 d . . . . .
F11 F 0.53537(10) 0.34315(10) 0.97220(6) 0.0251(2) Uani 1 1 d . . . . .
F12 F 0.35849(11) 0.39662(10) 0.98975(6) 0.0285(3) Uani 1 1 d . . . . .
F13 F 0.22820(10) 0.42399(10) 0.87050(7) 0.0302(3) Uani 1 1 d . . . . .
F14 F 0.28184(10) 0.40025(10) 0.73289(6) 0.0263(2) Uani 1 1 d . . . . .
F15 F 0.45357(10) 0.34512(9) 0.71332(6) 0.0230(2) Uani 1 1 d . . . . .
F16 F 0.40840(9) 0.13489(9) 0.72775(6) 0.0240(2) Uani 1 1 d . . . . .
F17 F 0.40084(11) 0.04177(10) 0.59055(7) 0.0322(3) Uani 1 1 d . . . . .
F18 F 0.60521(12) 0.10638(11) 0.53527(7) 0.0358(3) Uani 1 1 d . . . . .
F19 F 0.81803(11) 0.26108(10) 0.62481(7) 0.0318(3) Uani 1 1 d . . . . .
F20 F 0.82623(10) 0.36396(10) 0.75889(7) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.67765(13) 0.68919(12) 0.68470(9) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.87848(14) 0.64180(13) 0.65049(9) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.47684(17) 0.54309(16) 0.61760(12) 0.0253(4) Uani 1 1 d . . . . .
H1A H 0.442980 0.527662 0.661663 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.444427 0.475716 0.579071 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.455078 0.595501 0.597447 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.61244(16) 0.58993(15) 0.64011(10) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.66321(17) 0.52357(15) 0.61220(10) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.606994 0.450119 0.590019 0.026 Uiso 1 1 calc R . . . .
C4 C 0.78433(17) 0.54941(15) 0.61216(11) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.80503(19) 0.46462(17) 0.56436(12) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.833711 0.491159 0.520992 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.729208 0.397463 0.546809 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.865589 0.450231 0.594271 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.61997(16) 0.75831(15) 0.69664(11) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.62531(16) 0.82890(16) 0.64810(11) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.57010(18) 0.89662(17) 0.66025(12) 0.0277(4) Uani 1 1 d . . . . .
H8 H 0.572033 0.944224 0.627679 0.033 Uiso 1 1 calc R . . . .
C9 C 0.51280(19) 0.89520(17) 0.71899(13) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.474868 0.940929 0.726125 0.037 Uiso 1 1 calc R . . . .
C10 C 0.51077(18) 0.82697(16) 0.76745(12) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.471398 0.826619 0.807691 0.032 Uiso 1 1 calc R . . . .
C11 C 0.56539(16) 0.75907(15) 0.75814(11) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.68840(18) 0.83315(17) 0.58349(12) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.749414 0.806204 0.596372 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6013(2) 0.75851(19) 0.51056(13) 0.0389(5) Uani 1 1 d . . . . .
H13A H 0.568580 0.683040 0.515956 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.643985 0.766579 0.469669 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.535178 0.777786 0.499033 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.7567(2) 0.9493(2) 0.57249(14) 0.0384(5) Uani 1 1 d . . . . .
H14A H 0.698762 0.975370 0.554439 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.805368 0.949310 0.535530 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.809603 0.997092 0.620497 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.57164(18) 0.69110(16) 0.81513(11) 0.0246(4) Uani 1 1 d . . . . .
H15 H 0.573719 0.624636 0.788385 0.030 Uiso 1 1 calc R . . . .
C16 C 0.46407(19) 0.65478(17) 0.85218(12) 0.0285(4) Uani 1 1 d . . . . .
H16A H 0.464062 0.718611 0.882101 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.470161 0.606751 0.884932 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.389042 0.615715 0.813270 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.68845(19) 0.75547(18) 0.87607(12) 0.0291(4) Uani 1 1 d . . . . .
H17A H 0.757187 0.782810 0.852377 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.698374 0.708025 0.908201 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.684511 0.816752 0.906614 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.99484(17) 0.67032(16) 0.63291(11) 0.0244(4) Uani 1 1 d . . . . .
C19 C 1.0205(2) 0.71921(19) 0.57156(12) 0.0317(5) Uani 1 1 d . . . . .
C20 C 1.1350(2) 0.7506(2) 0.55716(14) 0.0414(6) Uani 1 1 d . . . . .
H20 H 1.153118 0.782952 0.515633 0.050 Uiso 1 1 calc R . . . .
C21 C 1.2221(2) 0.7358(2) 0.60146(15) 0.0454(6) Uani 1 1 d . . . . .
H21 H 1.299506 0.757819 0.590538 0.055 Uiso 1 1 calc R . . . .
C22 C 1.1967(2) 0.6888(2) 0.66209(14) 0.0393(5) Uani 1 1 d . . . . .
H22 H 1.257572 0.679414 0.692925 0.047 Uiso 1 1 calc R . . . .
C23 C 1.08317(18) 0.65473(18) 0.67880(12) 0.0287(4) Uani 1 1 d . . . . .
C24 C 0.9283(2) 0.7377(2) 0.52014(14) 0.0431(6) Uani 1 1 d . . . . .
H24 H 0.856290 0.720109 0.542525 0.052 Uiso 1 1 calc R . . . .
C25 C 0.9757(3) 0.8552(3) 0.51160(17) 0.0611(8) Uani 1 1 d . . . . .
H25A H 0.996988 0.903477 0.560931 0.092 Uiso 1 1 calc GR . . . .
H25B H 0.913141 0.862720 0.477884 0.092 Uiso 1 1 calc GR . . . .
H25C H 1.047320 0.874678 0.490496 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.8869(3) 0.6644(3) 0.44175(16) 0.0590(8) Uani 1 1 d . . . . .
H26A H 0.955782 0.681601 0.418096 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.824793 0.676165 0.411142 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.853605 0.588242 0.445661 0.088 Uiso 1 1 calc GR . . . .
C27 C 1.06062(18) 0.60204(19) 0.74576(12) 0.0298(4) Uani 1 1 d . . . . .
H27 H 0.974463 0.579207 0.747976 0.036 Uiso 1 1 calc R . . . .
C28 C 1.1403(2) 0.6828(2) 0.81937(13) 0.0376(5) Uani 1 1 d . . . . .
H28A H 1.225354 0.705835 0.818606 0.056 Uiso 1 1 calc GR . . . .
H28B H 1.122029 0.647955 0.861675 0.056 Uiso 1 1 calc GR . . . .
H28C H 1.124622 0.746253 0.824970 0.056 Uiso 1 1 calc GR . . . .
C29 C 1.0813(2) 0.5007(2) 0.73730(16) 0.0416(6) Uani 1 1 d . . . . .
H29A H 1.026922 0.447997 0.691312 0.062 Uiso 1 1 calc GR . . . .
H29B H 1.065151 0.468270 0.780808 0.062 Uiso 1 1 calc GR . . . .
H29C H 1.165126 0.521103 0.734377 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.91868(19) 0.93269(17) 0.77822(13) 0.0306(4) Uani 1 1 d . . . . .
H30 H 0.836(2) 0.918(2) 0.7626(15) 0.038(7) Uiso 1 1 d . . . . .
C31 C 0.9875(2) 0.91660(18) 0.73417(14) 0.0342(5) Uani 1 1 d . . . . .
H31 H 0.959(3) 0.885(3) 0.6794(18) 0.054(8) Uiso 1 1 d . . . . .
C32 C 1.1167(2) 0.97682(19) 0.77892(15) 0.0376(5) Uani 1 1 d D . . . .
H32 H 1.174746 0.952618 0.761136 0.045 Uiso 1 1 calc R . . . .
C33 C 1.09898(19) 0.96532(18) 0.85815(14) 0.0362(5) Uani 1 1 d . . . . .
H33A H 1.171792 1.014807 0.897858 0.043 Uiso 1 1 calc R . . . .
H33B H 1.070492 0.889621 0.864355 0.043 Uiso 1 1 calc R . . . .
C34 C 0.9994(2) 1.00209(17) 0.85297(13) 0.0323(5) Uani 1 1 d D . . . .
H34 H 0.960104 0.998700 0.896566 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0697(2) 1.11805(18) 0.83719(14) 0.0359(5) Uani 1 1 d D U . . .
H35 H 1.121647 1.171581 0.885049 0.043 Uiso 0.59(2) 1 calc R . P A 1
H35A H 1.122580 1.170497 0.885251 0.043 Uiso 0.41(2) 1 calc R . P A 2
C37 C 1.0292(2) 1.16994(19) 0.72340(15) 0.0403(5) Uani 1 1 d D U . . .
H37 H 0.998681 1.196167 0.684630 0.048 Uiso 0.59(2) 1 calc R . P A 1
H37A H 0.989901 1.195314 0.688417 0.048 Uiso 0.41(2) 1 calc R . P A 2
C39 C 1.14934(19) 1.10006(18) 0.78464(15) 0.0365(5) Uani 1 1 d D U . . .
H39 H 1.236739 1.146636 0.808802 0.044 Uiso 0.59(2) 1 calc R . P A 1
H39A H 1.236825 1.146906 0.808435 0.044 Uiso 0.41(2) 1 calc R . P A 2
C40 C 0.73310(16) 0.42286(15) 0.87888(10) 0.0183(3) Uani 1 1 d . . . . .
C41 C 0.76617(16) 0.50952(15) 0.84297(10) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.85931(16) 0.61063(15) 0.87462(11) 0.0208(4) Uani 1 1 d . . . . .
C43 C 0.92516(16) 0.63515(15) 0.94708(11) 0.0216(4) Uani 1 1 d . . . . .
C44 C 0.89433(16) 0.55313(16) 0.98592(10) 0.0210(4) Uani 1 1 d . . . . .
C45 C 0.80110(16) 0.45095(15) 0.95194(10) 0.0198(4) Uani 1 1 d . . . . .
C46 C 0.60541(16) 0.20307(15) 0.87557(10) 0.0197(4) Uani 1 1 d . . . . .
C47 C 0.70397(17) 0.18062(16) 0.88751(11) 0.0226(4) Uani 1 1 d . . . . .
C48 C 0.70193(19) 0.09035(17) 0.91133(12) 0.0272(4) Uani 1 1 d . . . . .
C49 C 0.5963(2) 0.01425(16) 0.92278(11) 0.0270(4) Uani 1 1 d . . . . .
C50 C 0.49454(18) 0.02891(16) 0.90923(11) 0.0251(4) Uani 1 1 d . . . . .
C51 C 0.50152(17) 0.12268(16) 0.88780(11) 0.0222(4) Uani 1 1 d . . . . .
C52 C 0.50137(16) 0.33603(14) 0.84144(10) 0.0180(3) Uani 1 1 d . . . . .
C53 C 0.47262(16) 0.35403(15) 0.91076(10) 0.0193(4) Uani 1 1 d . . . . .
C54 C 0.38158(17) 0.38163(15) 0.92108(11) 0.0209(4) Uani 1 1 d . . . . .
C55 C 0.31510(16) 0.39527(15) 0.86096(11) 0.0220(4) Uani 1 1 d . . . . .
C56 C 0.34234(16) 0.38293(15) 0.79166(11) 0.0203(4) Uani 1 1 d . . . . .
C57 C 0.43378(16) 0.35437(14) 0.78349(10) 0.0185(3) Uani 1 1 d . . . . .
C58 C 0.61630(16) 0.25827(15) 0.75049(10) 0.0192(4) Uani 1 1 d . . . . .
C59 C 0.51247(17) 0.17319(15) 0.70365(11) 0.0211(4) Uani 1 1 d . . . . .
C60 C 0.50560(18) 0.12205(16) 0.63234(11) 0.0240(4) Uani 1 1 d . . . . .
C61 C 0.60895(19) 0.15359(16) 0.60470(11) 0.0249(4) Uani 1 1 d . . . . .
C62 C 0.71549(18) 0.23365(16) 0.64982(11) 0.0245(4) Uani 1 1 d . . . . .
C63 C 0.71736(17) 0.28474(16) 0.72021(11) 0.0220(4) Uani 1 1 d . . . . .
B1 B 0.61472(18) 0.30582(17) 0.83724(12) 0.0192(4) Uani 1 1 d . . . . .
C36 C 0.9880(12) 1.1624(11) 0.7933(8) 0.0377(18) Uani 0.59(2) 1 d D U P A 1
H36A H 0.901210 1.111202 0.783857 0.045 Uiso 0.59(2) 1 calc R . P A 1
H36B H 1.002262 1.234347 0.821195 0.045 Uiso 0.59(2) 1 calc R . P A 1
C38 C 1.1151(16) 1.1360(15) 0.7189(7) 0.0386(19) Uani 0.59(2) 1 d D U P A 1
H38 H 1.149762 1.135782 0.676434 0.046 Uiso 0.59(2) 1 calc R . P A 1
C36A C 1.0114(18) 1.1676(19) 0.7946(12) 0.043(3) Uani 0.41(2) 1 d D U P A 2
H36C H 0.963309 1.197115 0.814570 0.052 Uiso 0.41(2) 1 calc R . P A 2
C38A C 1.113(2) 1.130(2) 0.7069(10) 0.037(3) Uani 0.41(2) 1 d D U P A 2
H38A H 1.184105 1.186754 0.694803 0.044 Uiso 0.41(2) 1 calc R . P A 2
H38B H 1.074768 1.065405 0.664786 0.044 Uiso 0.41(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F2 2.0742(12) . ?
Mg1 N1 1.9922(16) . ?
Mg1 N2 1.9921(16) . ?
Mg1 C30 2.555(2) . ?
Mg1 C31 2.444(2) . ?
F1 C41 1.354(2) . ?
F2 C42 1.388(2) . ?
F3 C43 1.335(2) . ?
F4 C44 1.342(2) . ?
F5 C45 1.344(2) . ?
F6 C47 1.349(2) . ?
F7 C48 1.346(2) . ?
F8 C49 1.343(2) . ?
F9 C50 1.347(2) . ?
F10 C51 1.352(2) . ?
F11 C53 1.348(2) . ?
F12 C54 1.349(2) . ?
F13 C55 1.338(2) . ?
F14 C56 1.341(2) . ?
F15 C57 1.353(2) . ?
F16 C59 1.356(2) . ?
F17 C60 1.341(2) . ?
F18 C61 1.341(2) . ?
F19 C62 1.351(2) . ?
F20 C63 1.349(2) . ?
N1 C2 1.339(2) . ?
N1 C6 1.442(2) . ?
N2 C4 1.332(3) . ?
N2 C18 1.444(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(3) . ?
C2 C3 1.411(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.510(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(3) . ?
C6 C11 1.410(3) . ?
C7 C8 1.401(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C15 1.524(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(3) . ?
C12 C14 1.537(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.529(3) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(3) . ?
C18 C23 1.405(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.518(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 C27 1.524(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(4) . ?
C24 C26 1.526(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C27 C29 1.532(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.96(3) . ?
C30 C31 1.334(3) . ?
C30 C34 1.503(3) . ?
C31 H31 0.99(3) . ?
C31 C32 1.512(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.530(4) . ?
C32 C39 1.572(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.536(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.573(3) . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C35 C39 1.560(3) . ?
C35 C36 1.589(10) . ?
C35 C36A 1.428(16) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C36 1.459(14) . ?
C37 C38 1.358(15) . ?
C37 C36A 1.37(2) . ?
C37 C38A 1.43(2) . ?
C39 H39 1.0000 . ?
C39 H39A 1.0000 . ?
C39 C38 1.451(12) . ?
C39 C38A 1.605(13) . ?
C40 C41 1.396(3) . ?
C40 C45 1.391(3) . ?
C40 B1 1.653(3) . ?
C41 C42 1.369(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.379(3) . ?
C44 C45 1.386(3) . ?
C46 C47 1.395(2) . ?
C46 C51 1.389(3) . ?
C46 B1 1.651(3) . ?
C47 C48 1.380(3) . ?
C48 C49 1.372(3) . ?
C49 C50 1.372(3) . ?
C50 C51 1.388(3) . ?
C52 C53 1.397(3) . ?
C52 C57 1.387(3) . ?
C52 B1 1.656(2) . ?
C53 C54 1.382(2) . ?
C54 C55 1.373(3) . ?
C55 C56 1.378(3) . ?
C56 C57 1.386(2) . ?
C58 C59 1.391(3) . ?
C58 C63 1.389(3) . ?
C58 B1 1.652(3) . ?
C59 C60 1.379(3) . ?
C60 C61 1.383(3) . ?
C61 C62 1.373(3) . ?
C62 C63 1.384(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38 0.9500 . ?
C36A H36C 0.9500 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Mg1 C30 99.08(6) . . ?
F2 Mg1 C31 110.03(7) . . ?
N1 Mg1 F2 120.28(6) . . ?
N1 Mg1 C30 97.52(7) . . ?
N1 Mg1 C31 113.10(8) . . ?
N2 Mg1 F2 110.35(6) . . ?
N2 Mg1 N1 97.42(7) . . ?
N2 Mg1 C30 133.68(7) . . ?
N2 Mg1 C31 103.64(8) . . ?
C31 Mg1 C30 30.85(7) . . ?
C42 F2 Mg1 144.83(11) . . ?
C2 N1 Mg1 116.99(12) . . ?
C2 N1 C6 118.44(15) . . ?
C6 N1 Mg1 124.55(12) . . ?
C4 N2 Mg1 116.29(12) . . ?
C4 N2 C18 119.30(15) . . ?
C18 N2 Mg1 124.37(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.97(16) . . ?
N1 C2 C3 123.58(17) . . ?
C3 C2 C1 116.44(17) . . ?
C2 C3 H3 115.0 . . ?
C4 C3 C2 129.98(18) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.51(17) . . ?
N2 C4 C5 119.50(17) . . ?
C3 C4 C5 115.99(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.48(16) . . ?
C7 C6 C11 120.97(16) . . ?
C11 C6 N1 120.46(16) . . ?
C6 C7 C12 121.99(17) . . ?
C8 C7 C6 118.34(18) . . ?
C8 C7 C12 119.66(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.99(18) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.97(18) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.15(18) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 120.59(15) . . ?
C10 C11 C6 118.50(17) . . ?
C10 C11 C15 120.85(17) . . ?
C7 C12 H12 107.3 . . ?
C7 C12 C13 111.75(17) . . ?
C7 C12 C14 112.55(18) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 110.43(18) . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 113.54(16) . . ?
C11 C15 C17 109.60(16) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 109.26(16) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.95(18) . . ?
C23 C18 N2 120.33(18) . . ?
C23 C18 C19 120.63(18) . . ?
C18 C19 C24 122.76(18) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C24 118.9(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 123.01(17) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 118.5(2) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 112.7(2) . . ?
C19 C24 C26 112.0(2) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 108.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.1 . . ?
C23 C27 C28 110.97(19) . . ?
C23 C27 C29 111.43(18) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 110.11(18) . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg1 C30 H30 87.5(16) . . ?
C31 C30 Mg1 69.99(13) . . ?
C31 C30 H30 126.6(16) . . ?
C31 C30 C34 108.04(19) . . ?
C34 C30 Mg1 126.31(14) . . ?
C34 C30 H30 123.8(16) . . ?
Mg1 C31 H31 78.8(18) . . ?
C30 C31 Mg1 79.16(14) . . ?
C30 C31 H31 124.5(18) . . ?
C30 C31 C32 107.3(2) . . ?
C32 C31 Mg1 125.18(15) . . ?
C32 C31 H31 126.9(17) . . ?
C31 C32 H32 116.2 . . ?
C31 C32 C33 100.65(17) . . ?
C31 C32 C39 104.29(18) . . ?
C33 C32 H32 116.2 . . ?
C33 C32 C39 100.8(2) . . ?
C39 C32 H32 116.2 . . ?
C32 C33 H33A 112.8 . . ?
C32 C33 H33B 112.9 . . ?
C32 C33 C34 94.40(17) . . ?
H33A C33 H33B 110.3 . . ?
C34 C33 H33A 112.9 . . ?
C34 C33 H33B 112.8 . . ?
C30 C34 C33 100.76(18) . . ?
C30 C34 H34 116.3 . . ?
C30 C34 C35 104.68(18) . . ?
C33 C34 H34 116.3 . . ?
C33 C34 C35 99.90(17) . . ?
C35 C34 H34 116.3 . . ?
C34 C35 H35 110.4 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 C36 115.2(5) . . ?
C39 C35 C34 102.84(17) . . ?
C39 C35 H35 110.4 . . ?
C39 C35 H35A 109.6 . . ?
C39 C35 C36 107.4(5) . . ?
C36 C35 H35 110.4 . . ?
C36A C35 C34 122.7(9) . . ?
C36A C35 H35A 109.6 . . ?
C36A C35 C39 101.4(9) . . ?
C36 C37 H37 123.1 . . ?
C38 C37 H37 123.1 . . ?
C38 C37 C36 113.8(5) . . ?
C36A C37 H37A 123.5 . . ?
C36A C37 C38A 113.1(7) . . ?
C38A C37 H37A 123.5 . . ?
C32 C39 H39 110.2 . . ?
C32 C39 H39A 110.5 . . ?
C32 C39 C38A 115.0(10) . . ?
C35 C39 C32 102.49(17) . . ?
C35 C39 H39 110.2 . . ?
C35 C39 H39A 110.5 . . ?
C35 C39 C38A 107.6(8) . . ?
C38 C39 C32 120.0(7) . . ?
C38 C39 C35 102.9(6) . . ?
C38 C39 H39 110.2 . . ?
C38A C39 H39A 110.5 . . ?
C41 C40 B1 119.95(16) . . ?
C45 C40 C41 113.00(17) . . ?
C45 C40 B1 126.74(16) . . ?
F1 C41 C40 120.61(17) . . ?
F1 C41 C42 115.49(16) . . ?
C42 C41 C40 123.90(17) . . ?
C41 C42 F2 120.55(17) . . ?
C41 C42 C43 121.33(17) . . ?
C43 C42 F2 118.12(17) . . ?
F3 C43 C42 120.96(17) . . ?
F3 C43 C44 121.85(17) . . ?
C42 C43 C44 117.19(18) . . ?
F4 C44 C43 119.56(17) . . ?
F4 C44 C45 120.21(17) . . ?
C43 C44 C45 120.22(17) . . ?
F5 C45 C40 120.70(17) . . ?
F5 C45 C44 114.99(16) . . ?
C44 C45 C40 124.31(17) . . ?
C47 C46 B1 119.74(16) . . ?
C51 C46 C47 113.00(17) . . ?
C51 C46 B1 126.49(15) . . ?
F6 C47 C46 118.93(16) . . ?
F6 C47 C48 116.51(16) . . ?
C48 C47 C46 124.55(18) . . ?
F7 C48 C47 121.01(19) . . ?
F7 C48 C49 119.53(18) . . ?
C49 C48 C47 119.45(17) . . ?
F8 C49 C48 120.89(18) . . ?
F8 C49 C50 119.96(19) . . ?
C50 C49 C48 119.15(18) . . ?
F9 C50 C49 119.87(18) . . ?
F9 C50 C51 120.62(17) . . ?
C49 C50 C51 119.51(19) . . ?
F10 C51 C46 121.34(16) . . ?
F10 C51 C50 114.41(17) . . ?
C50 C51 C46 124.25(17) . . ?
C53 C52 B1 119.19(16) . . ?
C57 C52 C53 113.52(15) . . ?
C57 C52 B1 127.11(16) . . ?
F11 C53 C52 119.25(15) . . ?
F11 C53 C54 116.62(16) . . ?
C54 C53 C52 124.12(17) . . ?
F12 C54 C53 120.62(17) . . ?
F12 C54 C55 119.77(16) . . ?
C55 C54 C53 119.60(17) . . ?
F13 C55 C54 120.17(17) . . ?
F13 C55 C56 120.77(17) . . ?
C54 C55 C56 119.02(16) . . ?
F14 C56 C55 119.98(15) . . ?
F14 C56 C57 120.39(16) . . ?
C55 C56 C57 119.62(17) . . ?
F15 C57 C52 121.20(15) . . ?
F15 C57 C56 114.78(16) . . ?
C56 C57 C52 124.03(17) . . ?
C59 C58 B1 119.84(15) . . ?
C63 C58 C59 113.32(17) . . ?
C63 C58 B1 126.27(17) . . ?
F16 C59 C58 119.67(16) . . ?
F16 C59 C60 115.49(17) . . ?
C60 C59 C58 124.84(17) . . ?
F17 C60 C59 120.75(17) . . ?
F17 C60 C61 120.19(17) . . ?
C59 C60 C61 119.06(18) . . ?
F18 C61 C60 120.61(19) . . ?
F18 C61 C62 120.66(18) . . ?
C62 C61 C60 118.73(17) . . ?
F19 C62 C61 119.16(17) . . ?
F19 C62 C63 120.71(19) . . ?
C61 C62 C63 120.13(17) . . ?
F20 C63 C58 121.10(17) . . ?
F20 C63 C62 115.09(16) . . ?
C62 C63 C58 123.81(19) . . ?
C40 B1 C52 102.10(14) . . ?
C46 B1 C40 114.54(15) . . ?
C46 B1 C52 113.72(15) . . ?
C46 B1 C58 100.30(14) . . ?
C58 B1 C40 113.78(15) . . ?
C58 B1 C52 112.98(15) . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C37 C36 C35 101.9(7) . . ?
C37 C36 H36A 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C37 C38 C39 114.0(9) . . ?
C37 C38 H38 123.0 . . ?
C39 C38 H38 123.0 . . ?
C35 C36A H36C 122.1 . . ?
C37 C36A C35 115.8(14) . . ?
C37 C36A H36C 122.1 . . ?
C37 C38A C39 101.6(10) . . ?
C37 C38A H38A 111.5 . . ?
C37 C38A H38B 111.5 . . ?
C39 C38A H38A 111.5 . . ?
C39 C38A H38B 111.5 . . ?
H38A C38A H38B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 F2 C42 C41 -1.0(3) . . . . ?
Mg1 F2 C42 C43 179.52(12) . . . . ?
Mg1 N1 C2 C1 164.90(13) . . . . ?
Mg1 N1 C2 C3 -14.6(2) . . . . ?
Mg1 N1 C6 C7 90.5(2) . . . . ?
Mg1 N1 C6 C11 -86.0(2) . . . . ?
Mg1 N2 C4 C3 16.6(2) . . . . ?
Mg1 N2 C4 C5 -163.70(14) . . . . ?
Mg1 N2 C18 C19 -100.7(2) . . . . ?
Mg1 N2 C18 C23 75.9(2) . . . . ?
Mg1 C30 C31 C32 -123.70(17) . . . . ?
Mg1 C30 C34 C33 46.3(2) . . . . ?
Mg1 C30 C34 C35 149.61(15) . . . . ?
Mg1 C31 C32 C33 -55.7(2) . . . . ?
Mg1 C31 C32 C39 -159.88(16) . . . . ?
F1 C41 C42 F2 -1.4(2) . . . . ?
F1 C41 C42 C43 178.08(15) . . . . ?
F2 C42 C43 F3 0.5(2) . . . . ?
F2 C42 C43 C44 -179.61(15) . . . . ?
F3 C43 C44 F4 -0.9(2) . . . . ?
F3 C43 C44 C45 -179.73(15) . . . . ?
F4 C44 C45 F5 0.5(2) . . . . ?
F4 C44 C45 C40 -178.77(15) . . . . ?
F6 C47 C48 F7 1.5(3) . . . . ?
F6 C47 C48 C49 -176.95(18) . . . . ?
F7 C48 C49 F8 1.6(3) . . . . ?
F7 C48 C49 C50 -177.60(18) . . . . ?
F8 C49 C50 F9 -3.3(3) . . . . ?
F8 C49 C50 C51 177.65(17) . . . . ?
F9 C50 C51 F10 2.9(3) . . . . ?
F9 C50 C51 C46 -176.12(18) . . . . ?
F11 C53 C54 F12 0.1(3) . . . . ?
F11 C53 C54 C55 179.23(17) . . . . ?
F12 C54 C55 F13 0.4(3) . . . . ?
F12 C54 C55 C56 178.01(17) . . . . ?
F13 C55 C56 F14 0.3(3) . . . . ?
F13 C55 C56 C57 179.23(17) . . . . ?
F14 C56 C57 F15 -0.7(3) . . . . ?
F14 C56 C57 C52 179.39(17) . . . . ?
F16 C59 C60 F17 1.5(3) . . . . ?
F16 C59 C60 C61 -177.58(16) . . . . ?
F17 C60 C61 F18 1.7(3) . . . . ?
F17 C60 C61 C62 -177.94(17) . . . . ?
F18 C61 C62 F19 -3.0(3) . . . . ?
F18 C61 C62 C63 177.44(17) . . . . ?
F19 C62 C63 F20 2.1(3) . . . . ?
F19 C62 C63 C58 -177.81(17) . . . . ?
N1 C2 C3 C4 -12.4(3) . . . . ?
N1 C6 C7 C8 -179.45(18) . . . . ?
N1 C6 C7 C12 0.7(3) . . . . ?
N1 C6 C11 C10 -179.97(18) . . . . ?
N1 C6 C11 C15 3.0(3) . . . . ?
N2 C18 C19 C20 177.30(19) . . . . ?
N2 C18 C19 C24 -3.5(3) . . . . ?
N2 C18 C23 C22 -176.63(19) . . . . ?
N2 C18 C23 C27 3.6(3) . . . . ?
C1 C2 C3 C4 168.09(19) . . . . ?
C2 N1 C6 C7 -91.2(2) . . . . ?
C2 N1 C6 C11 92.3(2) . . . . ?
C2 C3 C4 N2 11.2(3) . . . . ?
C2 C3 C4 C5 -168.53(19) . . . . ?
C4 N2 C18 C19 81.8(2) . . . . ?
C4 N2 C18 C23 -101.6(2) . . . . ?
C6 N1 C2 C1 -13.5(2) . . . . ?
C6 N1 C2 C3 166.96(17) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C12 C13 93.3(2) . . . . ?
C6 C7 C12 C14 -141.8(2) . . . . ?
C6 C11 C15 C16 -151.10(18) . . . . ?
C6 C11 C15 C17 86.4(2) . . . . ?
C7 C6 C11 C10 3.5(3) . . . . ?
C7 C6 C11 C15 -173.51(18) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C7 C12 C13 -86.5(2) . . . . ?
C8 C7 C12 C14 38.4(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C6 -2.0(3) . . . . ?
C9 C10 C11 C15 175.0(2) . . . . ?
C10 C11 C15 C16 31.9(3) . . . . ?
C10 C11 C15 C17 -90.6(2) . . . . ?
C11 C6 C7 C8 -2.9(3) . . . . ?
C11 C6 C7 C12 177.28(18) . . . . ?
C12 C7 C8 C9 -179.5(2) . . . . ?
C18 N2 C4 C3 -165.64(18) . . . . ?
C18 N2 C4 C5 14.0(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C18 C19 C24 C25 127.6(2) . . . . ?
C18 C19 C24 C26 -110.4(2) . . . . ?
C18 C23 C27 C28 -115.5(2) . . . . ?
C18 C23 C27 C29 121.4(2) . . . . ?
C19 C18 C23 C22 0.0(3) . . . . ?
C19 C18 C23 C27 -179.8(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C24 C25 -53.2(3) . . . . ?
C20 C19 C24 C26 68.8(3) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C18 -0.6(4) . . . . ?
C21 C22 C23 C27 179.1(2) . . . . ?
C22 C23 C27 C28 64.7(2) . . . . ?
C22 C23 C27 C29 -58.4(3) . . . . ?
C23 C18 C19 C20 0.7(3) . . . . ?
C23 C18 C19 C24 179.8(2) . . . . ?
C24 C19 C20 C21 -179.9(3) . . . . ?
C30 C31 C32 C33 33.1(2) . . . . ?
C30 C31 C32 C39 -71.1(2) . . . . ?
C30 C34 C35 C39 -66.6(2) . . . . ?
C30 C34 C35 C36 49.9(6) . . . . ?
C30 C34 C35 C36A 46.2(11) . . . . ?
C31 C30 C34 C33 -31.8(2) . . . . ?
C31 C30 C34 C35 71.6(2) . . . . ?
C31 C32 C33 C34 -48.94(19) . . . . ?
C31 C32 C39 C35 68.8(2) . . . . ?
C31 C32 C39 C38 -44.3(8) . . . . ?
C31 C32 C39 C38A -47.6(9) . . . . ?
C32 C33 C34 C30 48.57(19) . . . . ?
C32 C33 C34 C35 -58.6(2) . . . . ?
C32 C39 C38 C37 112.0(11) . . . . ?
C32 C39 C38A C37 118.3(13) . . . . ?
C33 C32 C39 C35 -35.3(2) . . . . ?
C33 C32 C39 C38 -148.3(7) . . . . ?
C33 C32 C39 C38A -151.7(9) . . . . ?
C33 C34 C35 C39 37.4(2) . . . . ?
C33 C34 C35 C36 153.9(6) . . . . ?
C33 C34 C35 C36A 150.2(11) . . . . ?
C34 C30 C31 Mg1 122.97(16) . . . . ?
C34 C30 C31 C32 -0.7(2) . . . . ?
C34 C35 C39 C32 -1.4(2) . . . . ?
C34 C35 C39 C38 123.8(8) . . . . ?
C34 C35 C39 C38A 120.2(12) . . . . ?
C34 C35 C36 C37 -115.9(6) . . . . ?
C34 C35 C36A C37 -105.5(14) . . . . ?
C35 C39 C38 C37 -0.9(14) . . . . ?
C35 C39 C38A C37 4.9(18) . . . . ?
C39 C32 C33 C34 58.01(19) . . . . ?
C39 C35 C36 C37 -2.1(9) . . . . ?
C39 C35 C36A C37 7.9(18) . . . . ?
C40 C41 C42 F2 177.86(15) . . . . ?
C40 C41 C42 C43 -2.6(3) . . . . ?
C41 C40 C45 F5 179.19(14) . . . . ?
C41 C40 C45 C44 -1.5(2) . . . . ?
C41 C40 B1 C46 165.81(15) . . . . ?
C41 C40 B1 C52 -70.83(19) . . . . ?
C41 C40 B1 C58 51.2(2) . . . . ?
C41 C42 C43 F3 -179.03(15) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C42 C43 C44 F4 179.17(15) . . . . ?
C42 C43 C44 C45 0.4(2) . . . . ?
C43 C44 C45 F5 179.35(15) . . . . ?
C43 C44 C45 C40 0.0(3) . . . . ?
C45 C40 C41 F1 -177.94(14) . . . . ?
C45 C40 C41 C42 2.8(2) . . . . ?
C45 C40 B1 C46 -21.0(2) . . . . ?
C45 C40 B1 C52 102.36(18) . . . . ?
C45 C40 B1 C58 -135.58(17) . . . . ?
C46 C47 C48 F7 -179.74(18) . . . . ?
C46 C47 C48 C49 1.8(3) . . . . ?
C47 C46 C51 F10 -179.37(16) . . . . ?
C47 C46 C51 C50 -0.4(3) . . . . ?
C47 C46 B1 C40 -52.3(2) . . . . ?
C47 C46 B1 C52 -169.14(17) . . . . ?
C47 C46 B1 C58 70.0(2) . . . . ?
C47 C48 C49 F8 -179.86(18) . . . . ?
C47 C48 C49 C50 0.9(3) . . . . ?
C48 C49 C50 F9 175.95(18) . . . . ?
C48 C49 C50 C51 -3.1(3) . . . . ?
C49 C50 C51 F10 -178.03(17) . . . . ?
C49 C50 C51 C46 2.9(3) . . . . ?
C51 C46 C47 F6 176.71(16) . . . . ?
C51 C46 C47 C48 -2.0(3) . . . . ?
C51 C46 B1 C40 138.54(18) . . . . ?
C51 C46 B1 C52 21.7(3) . . . . ?
C51 C46 B1 C58 -99.2(2) . . . . ?
C52 C53 C54 F12 179.32(17) . . . . ?
C52 C53 C54 C55 -1.5(3) . . . . ?
C53 C52 C57 F15 177.21(16) . . . . ?
C53 C52 C57 C56 -2.8(3) . . . . ?
C53 C52 B1 C40 -71.4(2) . . . . ?
C53 C52 B1 C46 52.5(2) . . . . ?
C53 C52 B1 C58 166.02(16) . . . . ?
C53 C54 C55 F13 -178.74(17) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C54 C55 C56 F14 -177.27(17) . . . . ?
C54 C55 C56 C57 1.7(3) . . . . ?
C55 C56 C57 F15 -179.59(16) . . . . ?
C55 C56 C57 C52 0.5(3) . . . . ?
C57 C52 C53 F11 -177.38(16) . . . . ?
C57 C52 C53 C54 3.4(3) . . . . ?
C57 C52 B1 C40 103.3(2) . . . . ?
C57 C52 B1 C46 -132.78(19) . . . . ?
C57 C52 B1 C58 -19.3(3) . . . . ?
C58 C59 C60 F17 -178.79(17) . . . . ?
C58 C59 C60 C61 2.2(3) . . . . ?
C59 C58 C63 F20 -178.61(16) . . . . ?
C59 C58 C63 C62 1.3(3) . . . . ?
C59 C58 B1 C40 -166.92(15) . . . . ?
C59 C58 B1 C46 70.31(19) . . . . ?
C59 C58 B1 C52 -51.1(2) . . . . ?
C59 C60 C61 F18 -179.27(17) . . . . ?
C59 C60 C61 C62 1.1(3) . . . . ?
C60 C61 C62 F19 176.60(16) . . . . ?
C60 C61 C62 C63 -2.9(3) . . . . ?
C61 C62 C63 F20 -178.38(17) . . . . ?
C61 C62 C63 C58 1.7(3) . . . . ?
C63 C58 C59 F16 176.47(15) . . . . ?
C63 C58 C59 C60 -3.3(3) . . . . ?
C63 C58 B1 C40 22.3(2) . . . . ?
C63 C58 B1 C46 -100.4(2) . . . . ?
C63 C58 B1 C52 138.15(18) . . . . ?
B1 C40 C41 F1 -3.9(2) . . . . ?
B1 C40 C41 C42 176.89(15) . . . . ?
B1 C40 C45 F5 5.6(2) . . . . ?
B1 C40 C45 C44 -175.12(16) . . . . ?
B1 C46 C47 F6 6.1(3) . . . . ?
B1 C46 C47 C48 -172.57(18) . . . . ?
B1 C46 C51 F10 -9.5(3) . . . . ?
B1 C46 C51 C50 169.44(18) . . . . ?
B1 C52 C53 F11 -2.0(3) . . . . ?
B1 C52 C53 C54 178.76(18) . . . . ?
B1 C52 C57 F15 2.3(3) . . . . ?
B1 C52 C57 C56 -177.78(18) . . . . ?
B1 C58 C59 F16 4.6(2) . . . . ?
B1 C58 C59 C60 -175.16(17) . . . . ?
B1 C58 C63 F20 -7.3(3) . . . . ?
B1 C58 C63 C62 172.58(17) . . . . ?
C36 C35 C39 C32 -123.4(6) . . . . ?
C36 C35 C39 C38 1.8(10) . . . . ?
C36 C37 C38 C39 -0.5(16) . . . . ?
C38 C37 C36 C35 1.6(12) . . . . ?
C36A C35 C39 C32 -129.1(10) . . . . ?
C36A C35 C39 C38A -7.4(16) . . . . ?
C36A C37 C38A C39 0(2) . . . . ?
C38A C37 C36A C35 -5(2) . . . . ?

_olex2_date_sample_data_collection 2019-06-14
_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 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.405
####################################################################### 
# 
# 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_hasj200427a
_database_code_depnum_ccdc_archive 'CCDC 2073993'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Al C16 F36 O4, C36 H49 Mg N2, C6 H5 Cl, 1[C6H5Cl]'
_chemical_formula_sum            'C64 H59 Al Cl2 F36 Mg N2 O4'
_chemical_formula_weight         1726.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         AlC64Cl2F36H59MgN2O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.66188(8)
_cell_length_b                   20.93276(9)
_cell_length_c                   19.46075(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.1584(4)
_cell_angle_gamma                90
_cell_volume                     7183.94(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32494
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.7480
_cell_measurement_theta_min      3.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -2 0.1613
1 -1 -2 0.1871
-4 -11 6 0.1127
-8 -6 7 0.1024
7 6 -9 0.1346
11 3 0 0.2043
-1 -6 11 0.1562
9 -2 8 0.2403
10 5 -5 0.1490
3 12 -4 0.1388
-4 10 8 0.1218
-6 3 11 0.1291
-7 7 7 0.0897
5 -12 -3 0.1750
-2 13 -2 0.1548
-7 10 5 0.1044
-8 1 10 0.1098
9 1 -8 0.1408
-2 10 -9 0.2126
-10 6 0 0.1509
-11 -3 -3 0.2167
-6 2 -10 0.2716
10 7 1 0.1985
9 8 -4 0.1502
-5 -2 -11 0.2747
-9 -5 -6 0.2436
-9 -9 2 0.1680
-7 -6 -7 0.2469
-4 -8 -8 0.2228
7 11 2 0.1853
0 -12 6 0.1319
8 -4 -8 0.1421
4 -13 2 0.1532
-2 -11 8 0.1185
4 -12 5 0.1393

_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.244
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
0.9995 1.9990 -1.9992 -0.0003 -0.0486 -0.2248
1.0000 -0.9991 -1.9986 0.0391 0.1424 -0.1216
-3.7172 -11.0608 6.3007 0.1037 0.4367 0.8936
-8.1168 -5.9364 7.4936 0.2885 -0.0701 0.9549
7.0379 6.1785 -8.5667 -0.1639 0.0403 -0.9856
11.1716 2.8067 0.4497 -0.8453 0.2029 -0.4942
-1.4366 -6.0123 11.2825 -0.3636 0.0861 0.9276
8.5209 -1.5692 7.7878 -0.9548 0.2284 0.1902
9.8382 5.1480 -4.9743 -0.5207 0.1256 -0.8444
2.7226 12.3963 -4.3700 -0.1443 -0.5988 -0.7878
-3.8671 10.0631 7.5725 -0.2253 -0.9422 0.2480
-5.8210 3.2015 10.8089 -0.1534 -0.6443 0.7493
-7.3887 7.2799 7.3390 0.0706 -0.8832 0.4636
5.1848 -11.8478 -2.6994 -0.0789 0.9956 0.0511
-2.1410 13.1693 -1.8949 0.0687 -0.8727 -0.4835
-6.6183 9.6969 5.4190 0.0771 -0.9682 0.2379
-7.5406 0.6877 9.9412 0.0426 -0.5254 0.8498
8.9169 1.0251 -8.4171 -0.2356 0.4312 -0.8709
-1.9654 9.6158 -8.5186 0.4224 -0.4953 -0.7591
-10.3434 5.8571 0.3252 0.6355 -0.7428 0.2106
-10.7296 -3.0439 -2.7778 0.9295 -0.1214 0.3481
-6.0319 2.0140 -10.1887 0.8894 -0.1170 -0.4418
9.5581 7.3185 0.9638 -0.8159 -0.1523 -0.5578
8.7559 7.7947 -4.2700 -0.5134 -0.0964 -0.8527
-5.0912 -1.7056 -10.8755 0.9053 0.1679 -0.3902
-8.5081 -5.3596 -6.3159 0.9742 0.1813 0.1345
-8.8723 -8.5235 1.6534 0.6573 0.1959 0.7277
-7.3688 -5.9522 -7.4769 0.9578 0.2844 0.0430
-4.3588 -8.4020 -8.4106 0.8231 0.5664 -0.0422
6.6460 10.6596 2.3794 -0.7231 -0.4982 -0.4785
-0.0550 -12.0399 5.8438 -0.1193 0.6374 0.7612
8.3568 -4.0573 -8.2854 -0.1356 0.7325 -0.6671
3.6132 -12.7314 1.6844 -0.1679 0.9010 0.4001
-2.0949 -10.6111 7.6560 -0.0818 0.4353 0.8966
3.5559 -11.7843 4.6897 -0.3213 0.7729 0.5472

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.702
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.50    --  -41.48 -38.00-180.00   99
  2  ω    -87.00  -6.00   1.00    1.50    --  -41.48 125.00 -30.00   81
  3  ω    103.00 178.00   1.00    6.00    --  104.33  77.00 -60.00   75
  4  ω     31.00 130.00   1.00    6.00    --  104.33 -45.00-120.00   99
  5  ω    103.00 178.00   1.00    6.00    --  104.33  77.00-150.00   75
  6  ω     76.00 178.00   1.00    6.00    --  104.33  30.00 -90.00  102
  7  ω     32.00 133.00   1.00    6.00    --  104.33 -61.00-180.00  101
  8  ω     76.00 178.00   1.00    6.00    --  104.33  30.00  60.00  102
  9  ω   -114.00 -13.00   1.00    1.50    --  -41.48 -57.00  90.00  101
 10  ω     13.00 114.00   1.00    1.50    --   41.48  57.00   0.00  101
 11  ω     31.00 112.00   1.00    6.00    --  104.33-125.00  90.00   81
 12  ω     22.00 106.00   1.00    6.00    --  104.33 -94.00 150.00   84
 13  ω     52.00 178.00   1.00    6.00    --  104.33  15.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704153000
_diffrn_orient_matrix_UB_12      -0.0131716000
_diffrn_orient_matrix_UB_13      -0.0482113000
_diffrn_orient_matrix_UB_21      0.0350516000
_diffrn_orient_matrix_UB_22      -0.0637110000
_diffrn_orient_matrix_UB_23      -0.0218585000
_diffrn_orient_matrix_UB_31      -0.0379780000
_diffrn_orient_matrix_UB_32      -0.0343903000
_diffrn_orient_matrix_UB_33      0.0590517000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13070
_reflns_number_total             14090
_reflns_odcompleteness_completeness 99.88
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         14090
_refine_ls_number_restraints     3968
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.293
_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)+(0.0737P)²+7.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C51A-C49 \\sim C51-C49 \\sim C49-C50 \\sim C49-C50A \\sim C49-C52A \\sim
C49-C52
 with sigma of 0.02
 F28-F29 \\sim F29-F30 \\sim F28-F30 \\sim F35-F34 \\sim F34-F36 \\sim F35-F36
\\sim F31-F33 \\sim F33-F32
 \\sim F32-F31 \\sim F30A-F28A \\sim F28A-F29A \\sim F30A-F29A \\sim F35A-F34A
\\sim F34A-F36A \\sim F36A-
 F35A \\sim F33A-F31A \\sim F31A-F32A \\sim F32A-F33A
 with sigma of 0.02
 F32A-C51A \\sim F31A-C51A \\sim F33A-C51A \\sim F32-C51 \\sim F33-C51 \\sim
F31-C51 \\sim F34A-C52A ~
 F35A-C52A \\sim F36A-C52A \\sim F34-C52 \\sim F36-C52 \\sim F35-C52 \\sim
F30A-C50A \\sim F28A-C50A ~
 F29-C50 \\sim F29A-C50A \\sim F30-C50 \\sim F28-C50
 with sigma of 0.02
 C34A-C26A \\sim C34-C26
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A \\sim C33-C31 \\sim C33A-C31A \\sim C34-C35 \\sim
C35-C34A \\sim C36-C34 ~
 C36A-C34A
 with sigma of 0.02
 C26A-C25 \\sim C26-C25 \\sim C30A-C25 \\sim C30-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F28 \\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim
F36 \\sim C50 \\sim C51 \\sim C52 \\sim F28A \\sim F29A \\sim F30A \\sim F31A
\\sim F32A \\sim F33A \\sim F34A \\sim F35A \\sim F36A \\sim C50A \\sim C51A
\\sim C52A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
C25 \\sim C35 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C36 \\sim C26A \\sim C27A \\sim C28A \\sim C29A
\\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C36A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
F20 \\sim F22 \\sim F25 \\sim C45 \\sim F19 \\sim F21 \\sim F23 \\sim F24 \\sim
F26 \\sim F27 \\sim C46 \\sim C47 \\sim C48 \\sim F19A \\sim F21A \\sim F23A
\\sim F24A \\sim F26A \\sim F27A \\sim C46A \\sim C47A \\sim C48A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C49, F34A, F35A, F36A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, F28A, F29A, F30A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, F28, F29, F30, F31, F32, F33, F34, F35, F36, C50, C51, C52, F28A, F29A,
 F30A, F31A, F32A, F33A, F34A, F35A, F36A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Cl1)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=1-FVAR(1)
 Sof(Cl1A)=Sof(C53A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=
 Sof(H56A)=Sof(C55A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=FVAR(1)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=1-FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C50)=Sof(C51)=Sof(C52)=FVAR(2)
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=1-FVAR(4)
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=FVAR(4)
 Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(5)
 Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(5)
 Sof(F19A)=Sof(F21A)=Sof(F23A)=Sof(F24A)=Sof(F26A)=Sof(F27A)=Sof(C46A)=
 Sof(C47A)=Sof(C48A)=1-FVAR(6)
 Sof(F19)=Sof(F21)=Sof(F23)=Sof(F24)=Sof(F26)=Sof(F27)=Sof(C46)=Sof(C47)=
 Sof(C48)=FVAR(6)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(7)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C19(H19), C19(H19A), C22(H22), C31(H31), C34(H34), C22A(H22A),
  C31A(H31A), C34A(H34A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C15(H15), C16(H16), C17(H17),
 C27(H27), C28(H28), C29(H29), C27A(H27A), C28A(H28A), C29A(H29A), C58A(H58A),
 C57A(H57A), C56A(H56A), C55A(H55A), C54A(H54A), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58)
6.d Fitted hexagon refined as free rotating group:
 C53A(C58A,C57A,C56A,C55A,C54A), C53(C54,C55,C56,C57,C58)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C35(H35D,H35E,H35F), C35(H35A,H35B,H35C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C),
 C12A(H12D,H12E,H12F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C23A(H23D,
 H23E,H23F), C24A(H24D,H24E,H24F), C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F),
 C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.30378(3) 0.41656(3) 0.82997(3) 0.02010(12) Uani 1 1 d . . . . .
F1 F 0.37642(9) 0.19697(7) 0.80137(9) 0.0484(4) Uani 1 1 d . . . . .
F2 F 0.30436(11) 0.22774(9) 0.88079(9) 0.0607(5) Uani 1 1 d . . . . .
F3 F 0.39856(8) 0.28595(8) 0.85411(8) 0.0462(4) Uani 1 1 d . . . . .
F4 F 0.17088(9) 0.25522(8) 0.81259(12) 0.0650(5) Uani 1 1 d . . . . .
F5 F 0.22845(11) 0.18402(8) 0.75552(14) 0.0777(7) Uani 1 1 d . . . . .
F6 F 0.17977(10) 0.26695(9) 0.70402(12) 0.0713(6) Uani 1 1 d . . . . .
F7 F 0.33001(12) 0.23556(8) 0.67135(9) 0.0608(5) Uani 1 1 d . . . . .
F8 F 0.30030(11) 0.33527(8) 0.66696(8) 0.0564(4) Uani 1 1 d . . . . .
F9 F 0.40502(9) 0.30617(8) 0.71864(8) 0.0475(4) Uani 1 1 d . . . . .
F10 F 0.09829(8) 0.40873(7) 0.85111(8) 0.0461(4) Uani 1 1 d . . . . .
F11 F 0.11546(9) 0.38902(7) 0.74414(8) 0.0467(4) Uani 1 1 d . . . . .
F12 F 0.03207(8) 0.45934(8) 0.77271(9) 0.0493(4) Uani 1 1 d . . . . .
F13 F 0.10140(9) 0.53326(8) 0.88286(8) 0.0524(4) Uani 1 1 d . . . . .
F14 F 0.08532(9) 0.58148(7) 0.78459(9) 0.0512(4) Uani 1 1 d . . . . .
F15 F 0.19218(8) 0.58764(6) 0.84171(8) 0.0438(3) Uani 1 1 d . . . . .
F16 F 0.21879(9) 0.55869(8) 0.71118(8) 0.0480(4) Uani 1 1 d . . . . .
F17 F 0.22426(8) 0.45746(8) 0.68912(7) 0.0455(3) Uani 1 1 d . . . . .
F18 F 0.11838(9) 0.50754(9) 0.67320(8) 0.0517(4) Uani 1 1 d . . . . .
F20 F 0.56859(7) 0.48373(8) 0.80931(9) 0.0473(4) Uani 1 1 d . U . . .
F22 F 0.50860(10) 0.52165(10) 0.68229(9) 0.0629(5) Uani 1 1 d . U . . .
F25 F 0.47549(9) 0.58906(8) 0.79583(10) 0.0563(4) Uani 1 1 d . U . . .
O1 O 0.27340(8) 0.34289(7) 0.79969(7) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.22674(8) 0.46736(7) 0.82613(7) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.37542(8) 0.44159(7) 0.77931(7) 0.0278(3) Uani 1 1 d . . . . .
O4 O 0.33960(8) 0.41578(7) 0.91424(7) 0.0272(3) Uani 1 1 d . . . . .
C37 C 0.29138(12) 0.28468(10) 0.77554(12) 0.0301(4) Uani 1 1 d . . . . .
C38 C 0.34391(14) 0.24814(12) 0.82862(13) 0.0383(5) Uani 1 1 d . . . . .
C39 C 0.21645(16) 0.24661(12) 0.76193(19) 0.0524(7) Uani 1 1 d . . . . .
C40 C 0.33240(16) 0.29047(12) 0.70718(13) 0.0421(6) Uani 1 1 d . . . . .
C41 C 0.16395(11) 0.48733(10) 0.78972(10) 0.0249(4) Uani 1 1 d . . . . .
C42 C 0.10107(13) 0.43564(12) 0.78960(13) 0.0379(5) Uani 1 1 d . . . . .
C43 C 0.13549(14) 0.54890(12) 0.82508(14) 0.0386(5) Uani 1 1 d . . . . .
C44 C 0.18147(14) 0.50335(13) 0.71453(13) 0.0381(5) Uani 1 1 d . . . . .
C45 C 0.43605(12) 0.48019(11) 0.77339(11) 0.0294(4) Uani 1 1 d . U . . .
C49 C 0.32477(12) 0.41652(11) 0.98150(11) 0.0303(4) Uani 1 1 d D . . . .
F19 F 0.49994(17) 0.41395(15) 0.85691(15) 0.0421(6) Uani 0.718(3) 1 d . U P A 1
F21 F 0.52797(12) 0.40115(12) 0.75196(16) 0.0572(7) Uani 0.718(3) 1 d . U P A 1
F23 F 0.38608(13) 0.54124(15) 0.67912(14) 0.0635(9) Uani 0.718(3) 1 d . U P A 1
F24 F 0.4267(2) 0.44582(19) 0.65662(18) 0.0545(9) Uani 0.718(3) 1 d . U P A 1
F26 F 0.44660(13) 0.53229(11) 0.88270(11) 0.0460(6) Uani 0.718(3) 1 d . U P A 1
F27 F 0.35844(19) 0.56476(16) 0.8109(2) 0.0465(8) Uani 0.718(3) 1 d . U P A 1
F28 F 0.3913(3) 0.4026(2) 1.0907(2) 0.0517(10) Uani 0.710(3) 1 d D U P B 1
F29 F 0.45192(13) 0.38688(15) 1.00014(11) 0.0522(7) Uani 0.710(3) 1 d D U P B 1
F30 F 0.41651(17) 0.48889(18) 1.02234(13) 0.0759(10) Uani 0.710(3) 1 d D U P B
1
F31 F 0.19546(11) 0.45189(15) 0.97915(11) 0.0607(8) Uani 0.710(3) 1 d D U P B 1
F32 F 0.29237(17) 0.52564(11) 0.96488(12) 0.0470(6) Uani 0.710(3) 1 d D U P B 1
F33 F 0.2775(3) 0.48676(19) 1.06615(15) 0.0736(10) Uani 0.710(3) 1 d D U P B 1
F34 F 0.23084(16) 0.33715(13) 0.95314(13) 0.0468(6) Uani 0.710(3) 1 d D U P B 1
F35 F 0.2487(3) 0.3579(2) 1.05995(17) 0.0625(10) Uani 0.710(3) 1 d D U P B 1
F36 F 0.3404(3) 0.30563(16) 1.00531(17) 0.0947(13) Uani 0.710(3) 1 d D U P B 1
C46 C 0.5090(2) 0.44490(19) 0.7992(2) 0.0356(8) Uani 0.718(3) 1 d . U P A 1
C47 C 0.4399(3) 0.4971(2) 0.6963(2) 0.0454(9) Uani 0.718(3) 1 d . U P A 1
C48 C 0.4280(2) 0.54361(17) 0.8154(2) 0.0337(7) Uani 0.718(3) 1 d . U P A 1
C50 C 0.3969(2) 0.4195(3) 1.0251(2) 0.0557(9) Uani 0.710(3) 1 d D U P B 1
C51 C 0.2693(3) 0.4718(2) 0.9985(2) 0.0554(9) Uani 0.710(3) 1 d D U P B 1
C52 C 0.2798(3) 0.3538(3) 0.9997(2) 0.0501(9) Uani 0.710(3) 1 d D U P B 1
F19A F 0.5072(6) 0.3957(5) 0.8273(6) 0.071(3) Uani 0.282(3) 1 d . U P A 2
F21A F 0.4888(4) 0.4816(5) 0.8870(3) 0.072(2) Uani 0.282(3) 1 d . U P A 2
F23A F 0.5026(4) 0.4181(4) 0.6932(4) 0.071(2) Uani 0.282(3) 1 d . U P A 2
F24A F 0.4081(6) 0.4765(5) 0.6546(5) 0.057(2) Uani 0.282(3) 1 d . U P A 2
F26A F 0.3776(4) 0.5761(3) 0.7335(5) 0.075(2) Uani 0.282(3) 1 d . U P A 2
F27A F 0.3757(6) 0.5551(5) 0.8407(6) 0.070(3) Uani 0.282(3) 1 d . U P A 2
F28A F 0.3894(9) 0.3794(5) 1.0878(5) 0.056(2) Uani 0.290(3) 1 d D U P B 2
F29A F 0.4559(4) 0.4350(5) 1.0179(4) 0.085(2) Uani 0.290(3) 1 d D U P B 2
F30A F 0.4261(5) 0.3367(4) 0.9941(3) 0.078(2) Uani 0.290(3) 1 d D U P B 2
F31A F 0.3724(6) 0.5253(4) 0.9837(5) 0.106(3) Uani 0.290(3) 1 d D U P B 2
F32A F 0.2502(5) 0.5077(5) 0.9788(4) 0.095(3) Uani 0.290(3) 1 d D U P B 2
F33A F 0.3145(4) 0.4957(4) 1.0736(3) 0.0483(16) Uani 0.290(3) 1 d D U P B 2
F34A F 0.2091(4) 0.3725(6) 0.9504(4) 0.081(2) Uani 0.290(3) 1 d D U P B 2
F35A F 0.2346(5) 0.3858(4) 1.0614(4) 0.0460(17) Uani 0.290(3) 1 d D U P B 2
F36A F 0.2914(6) 0.3141(4) 1.0021(5) 0.083(2) Uani 0.290(3) 1 d D U P B 2
C46A C 0.5007(7) 0.4623(7) 0.8277(7) 0.050(2) Uani 0.282(3) 1 d . U P A 2
C47A C 0.4679(7) 0.4692(8) 0.7011(7) 0.055(2) Uani 0.282(3) 1 d . U P A 2
C48A C 0.4147(7) 0.5497(6) 0.7801(8) 0.054(2) Uani 0.282(3) 1 d . U P A 2
C50A C 0.3965(5) 0.3845(4) 1.0197(4) 0.0368(15) Uani 0.290(3) 1 d D U P B 2
C51A C 0.3250(4) 0.4889(3) 1.0059(3) 0.0300(13) Uani 0.290(3) 1 d D U P B 2
C52A C 0.2553(5) 0.3839(5) 0.9980(4) 0.0378(15) Uani 0.290(3) 1 d D U P B 2
Mg1 Mg 0.73167(4) 0.74798(3) 0.60087(4) 0.02443(15) Uani 1 1 d . . . . .
N1 N 0.63651(9) 0.78345(8) 0.63588(9) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.73099(9) 0.66537(8) 0.65129(9) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.77943(16) 0.74700(15) 0.48129(13) 0.0472(6) Uani 1 1 d . . . . .
H1 H 0.738463 0.722451 0.461709 0.057 Uiso 1 1 calc R U . . .
C2 C 0.83914(16) 0.72478(15) 0.51929(15) 0.0505(7) Uani 1 1 d . . . . .
H2 H 0.848312 0.681562 0.532091 0.061 Uiso 1 1 calc R U . . .
C3 C 0.88928(15) 0.78138(17) 0.53802(18) 0.0605(9) Uani 1 1 d . . . . .
H3 H 0.942988 0.771749 0.553522 0.073 Uiso 1 1 calc R U . . .
C4 C 0.84506(18) 0.82324(16) 0.58484(17) 0.0583(8) Uani 1 1 d . . . . .
H4 H 0.857361 0.831263 0.632192 0.070 Uiso 1 1 calc R U . . .
C5 C 0.78574(17) 0.84689(13) 0.54789(17) 0.0523(7) Uani 1 1 d . . . . .
H5 H 0.748397 0.875219 0.563597 0.063 Uiso 1 1 calc R U . . .
C6 C 0.78949(15) 0.81954(16) 0.47527(15) 0.0513(7) Uani 1 1 d . . . . .
H6 H 0.758725 0.841630 0.437689 0.062 Uiso 1 1 calc R U . . .
C7 C 0.87695(17) 0.82062(19) 0.47065(19) 0.0663(10) Uani 1 1 d . . . . .
H7A H 0.894412 0.798208 0.429621 0.080 Uiso 1 1 calc R U . . .
H7B H 0.898786 0.864141 0.474020 0.080 Uiso 1 1 calc R U . . .
C8 C 0.51717(14) 0.77596(15) 0.69467(14) 0.0471(6) Uani 1 1 d . . . . .
H8A H 0.526191 0.816255 0.719415 0.071 Uiso 1 1 calc R U . . .
H8B H 0.492286 0.745617 0.724453 0.071 Uiso 1 1 calc R U . . .
H8C H 0.484530 0.783789 0.653163 0.071 Uiso 1 1 calc R U . . .
C9 C 0.59199(12) 0.74851(11) 0.67459(12) 0.0320(5) Uani 1 1 d . . . . .
C10 C 0.61015(13) 0.68750(12) 0.69918(13) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.572538 0.668249 0.725450 0.046 Uiso 1 1 calc R U . . .
C11 C 0.67467(12) 0.65007(11) 0.69145(13) 0.0341(5) Uani 1 1 d . . . . .
C13 C 0.61658(11) 0.84907(10) 0.62240(11) 0.0256(4) Uani 1 1 d . . . . .
C14 C 0.57056(12) 0.86532(10) 0.56415(11) 0.0307(4) Uani 1 1 d . . . . .
C15 C 0.55954(15) 0.93003(12) 0.54941(14) 0.0417(6) Uani 1 1 d . . . . .
H15 H 0.529415 0.942047 0.509559 0.050 Uiso 1 1 calc R U . . .
C16 C 0.59152(17) 0.97685(12) 0.59157(16) 0.0489(7) Uani 1 1 d . . . . .
H16 H 0.583448 1.020624 0.580566 0.059 Uiso 1 1 calc R U . . .
C17 C 0.63531(14) 0.96009(11) 0.64981(14) 0.0396(5) Uani 1 1 d . . . . .
H17 H 0.656352 0.992656 0.679017 0.048 Uiso 1 1 calc R U . . .
C18 C 0.64910(12) 0.89641(11) 0.66642(12) 0.0302(4) Uani 1 1 d . . . . .
C19 C 0.53288(13) 0.81472(11) 0.51766(11) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.542597 0.772081 0.539594 0.037 Uiso 0.66(3) 1 calc R U P C 1
H19A H 0.526551 0.775333 0.545859 0.037 Uiso 0.34(3) 1 calc R U P C 2
C25 C 0.79405(13) 0.62197(11) 0.64730(12) 0.0328(5) Uani 1 1 d D U . . .
C35 C 0.74250(18) 0.56309(15) 0.47421(14) 0.0508(7) Uani 1 1 d D U . . .
H35D H 0.780012 0.596740 0.467687 0.076 Uiso 0.484(7) 1 calc R U P D 2
H35E H 0.699794 0.568326 0.440350 0.076 Uiso 0.484(7) 1 calc R U P D 2
H35F H 0.765994 0.521214 0.468067 0.076 Uiso 0.484(7) 1 calc R U P D 2
H35A H 0.754598 0.607745 0.464383 0.076 Uiso 0.516(7) 1 calc R U P D 1
H35B H 0.696102 0.550741 0.447569 0.076 Uiso 0.516(7) 1 calc R U P D 1
H35C H 0.784452 0.535667 0.461457 0.076 Uiso 0.516(7) 1 calc R U P D 1
C12 C 0.6799(5) 0.5833(7) 0.7230(9) 0.042(2) Uani 0.62(3) 1 d . . P E 1
H12A H 0.652846 0.582627 0.765661 0.063 Uiso 0.62(3) 1 calc R U P E 1
H12B H 0.733272 0.572323 0.733242 0.063 Uiso 0.62(3) 1 calc R U P E 1
H12C H 0.656970 0.552270 0.690486 0.063 Uiso 0.62(3) 1 calc R U P E 1
C20 C 0.5656(7) 0.8136(6) 0.4466(6) 0.0449(19) Uani 0.66(3) 1 d . . P C 1
H20A H 0.554447 0.854212 0.423088 0.067 Uiso 0.66(3) 1 calc R U P C 1
H20B H 0.542651 0.778462 0.419474 0.067 Uiso 0.66(3) 1 calc R U P C 1
H20C H 0.620608 0.807449 0.451651 0.067 Uiso 0.66(3) 1 calc R U P C 1
C21 C 0.4464(6) 0.8247(6) 0.5099(5) 0.0377(16) Uani 0.66(3) 1 d . . P C 1
H21A H 0.425355 0.824136 0.555487 0.057 Uiso 0.66(3) 1 calc R U P C 1
H21B H 0.423399 0.790320 0.481659 0.057 Uiso 0.66(3) 1 calc R U P C 1
H21C H 0.435411 0.865927 0.487735 0.057 Uiso 0.66(3) 1 calc R U P C 1
C22 C 0.7047(9) 0.8770(9) 0.7309(8) 0.031(2) Uani 0.556(9) 1 d . . P F 1
H22 H 0.732309 0.837467 0.717871 0.038 Uiso 0.556(9) 1 calc R U P F 1
C23 C 0.7612(5) 0.9258(4) 0.7466(4) 0.0462(17) Uani 0.556(9) 1 d . . P F 1
H23A H 0.783066 0.939873 0.704026 0.069 Uiso 0.556(9) 1 calc R U P F 1
H23B H 0.801279 0.908233 0.777956 0.069 Uiso 0.556(9) 1 calc R U P F 1
H23C H 0.737329 0.962172 0.768593 0.069 Uiso 0.556(9) 1 calc R U P F 1
C24 C 0.6577(3) 0.8598(3) 0.7921(2) 0.0520(17) Uani 0.556(9) 1 d . . P F 1
H24A H 0.623872 0.895479 0.801774 0.078 Uiso 0.556(9) 1 calc R U P F 1
H24B H 0.691620 0.851491 0.832632 0.078 Uiso 0.556(9) 1 calc R U P F 1
H24C H 0.627389 0.821600 0.781038 0.078 Uiso 0.556(9) 1 calc R U P F 1
C26 C 0.8008(5) 0.5746(6) 0.5959(6) 0.0341(19) Uani 0.516(7) 1 d D U P D 1
C27 C 0.8675(4) 0.5407(3) 0.5877(4) 0.0398(13) Uani 0.516(7) 1 d . U P D 1
H27 H 0.868371 0.507580 0.554338 0.048 Uiso 0.516(7) 1 calc R U P D 1
C28 C 0.9317(3) 0.5547(3) 0.6272(3) 0.0455(13) Uani 0.516(7) 1 d . U P D 1
H28 H 0.976578 0.530499 0.622381 0.055 Uiso 0.516(7) 1 calc R U P D 1
C29 C 0.9313(3) 0.6042(3) 0.6742(3) 0.0417(12) Uani 0.516(7) 1 d . U P D 1
H29 H 0.976289 0.613846 0.701212 0.050 Uiso 0.516(7) 1 calc R U P D 1
C30 C 0.8657(4) 0.6403(3) 0.6827(4) 0.0319(14) Uani 0.516(7) 1 d D U P D 1
C31 C 0.8653(5) 0.6939(4) 0.7352(4) 0.0379(16) Uani 0.516(7) 1 d D U P D 1
H31 H 0.825559 0.725440 0.719505 0.046 Uiso 0.516(7) 1 calc R U P D 1
C32 C 0.9413(4) 0.7284(6) 0.7417(7) 0.050(2) Uani 0.516(7) 1 d D U P D 1
H32A H 0.978180 0.702018 0.768264 0.076 Uiso 0.516(7) 1 calc R U P D 1
H32B H 0.935064 0.769285 0.765366 0.076 Uiso 0.516(7) 1 calc R U P D 1
H32C H 0.959394 0.736234 0.695784 0.076 Uiso 0.516(7) 1 calc R U P D 1
C33 C 0.8451(6) 0.6679(5) 0.8044(4) 0.078(3) Uani 0.516(7) 1 d D U P D 1
H33A H 0.798091 0.643093 0.798908 0.117 Uiso 0.516(7) 1 calc R U P D 1
H33B H 0.837955 0.703441 0.836168 0.117 Uiso 0.516(7) 1 calc R U P D 1
H33C H 0.886146 0.640308 0.822965 0.117 Uiso 0.516(7) 1 calc R U P D 1
C34 C 0.7307(5) 0.5555(4) 0.5505(4) 0.0356(18) Uani 0.516(7) 1 d D U P D 1
H34 H 0.687616 0.583766 0.562372 0.043 Uiso 0.516(7) 1 calc R U P D 1
C36 C 0.7064(5) 0.4859(3) 0.5600(4) 0.0598(18) Uani 0.516(7) 1 d D U P D 1
H36A H 0.657422 0.478632 0.534979 0.090 Uiso 0.516(7) 1 calc R U P D 1
H36B H 0.701555 0.477254 0.609024 0.090 Uiso 0.516(7) 1 calc R U P D 1
H36C H 0.744549 0.457396 0.541977 0.090 Uiso 0.516(7) 1 calc R U P D 1
C12A C 0.6767(9) 0.5953(7) 0.7443(8) 0.027(2) Uani 0.38(3) 1 d . . P E 2
H12D H 0.627635 0.592700 0.765344 0.041 Uiso 0.38(3) 1 calc R U P E 2
H12E H 0.716758 0.603521 0.780021 0.041 Uiso 0.38(3) 1 calc R U P E 2
H12F H 0.686890 0.554934 0.721095 0.041 Uiso 0.38(3) 1 calc R U P E 2
C20A C 0.5843(16) 0.7982(12) 0.4600(14) 0.047(5) Uani 0.34(3) 1 d . . P C 2
H20D H 0.594222 0.836702 0.433374 0.071 Uiso 0.34(3) 1 calc R U P C 2
H20E H 0.559527 0.766081 0.429775 0.071 Uiso 0.34(3) 1 calc R U P C 2
H20F H 0.632366 0.781007 0.479763 0.071 Uiso 0.34(3) 1 calc R U P C 2
C21A C 0.4562(17) 0.8338(14) 0.488(2) 0.064(6) Uani 0.34(3) 1 d . . P C 2
H21D H 0.424711 0.847872 0.525002 0.095 Uiso 0.34(3) 1 calc R U P C 2
H21E H 0.432113 0.797222 0.464142 0.095 Uiso 0.34(3) 1 calc R U P C 2
H21F H 0.461562 0.868881 0.455175 0.095 Uiso 0.34(3) 1 calc R U P C 2
C22A C 0.6875(11) 0.8828(10) 0.7299(12) 0.035(4) Uani 0.444(9) 1 d . . P F 2
H22A H 0.685532 0.835658 0.738084 0.042 Uiso 0.444(9) 1 calc R U P F 2
C23A C 0.7759(6) 0.9050(6) 0.7322(6) 0.052(3) Uani 0.444(9) 1 d . . P F 2
H23D H 0.800744 0.886110 0.693216 0.078 Uiso 0.444(9) 1 calc R U P F 2
H23E H 0.801601 0.890639 0.775344 0.078 Uiso 0.444(9) 1 calc R U P F 2
H23F H 0.778609 0.951695 0.729303 0.078 Uiso 0.444(9) 1 calc R U P F 2
C24A C 0.6541(4) 0.9179(4) 0.7928(3) 0.053(2) Uani 0.444(9) 1 d . . P F 2
H24D H 0.663178 0.963919 0.789094 0.080 Uiso 0.444(9) 1 calc R U P F 2
H24E H 0.678929 0.901811 0.835661 0.080 Uiso 0.444(9) 1 calc R U P F 2
H24F H 0.599489 0.909848 0.792889 0.080 Uiso 0.444(9) 1 calc R U P F 2
C26A C 0.7821(5) 0.5711(6) 0.6002(6) 0.0309(19) Uani 0.484(7) 1 d D U P D 2
C27A C 0.8403(4) 0.5256(4) 0.6006(3) 0.0395(14) Uani 0.484(7) 1 d . U P D 2
H27A H 0.836657 0.491326 0.568547 0.047 Uiso 0.484(7) 1 calc R U P D 2
C28A C 0.9024(4) 0.5292(4) 0.6461(3) 0.0458(14) Uani 0.484(7) 1 d . U P D 2
H28A H 0.941248 0.497897 0.644695 0.055 Uiso 0.484(7) 1 calc R U P D 2
C29A C 0.9088(3) 0.5776(4) 0.6937(3) 0.0419(13) Uani 0.484(7) 1 d . U P D 2
H29A H 0.952881 0.579747 0.723919 0.050 Uiso 0.484(7) 1 calc R U P D 2
C30A C 0.8527(4) 0.6235(4) 0.6988(3) 0.0307(14) Uani 0.484(7) 1 d D U P D 2
C31A C 0.8612(5) 0.6756(4) 0.7524(4) 0.0336(16) Uani 0.484(7) 1 d D U P D 2
H31A H 0.810327 0.696040 0.755193 0.040 Uiso 0.484(7) 1 calc R U P D 2
C32A C 0.9160(8) 0.7281(7) 0.7329(7) 0.078(3) Uani 0.484(7) 1 d D U P D 2
H32D H 0.967585 0.710820 0.733340 0.116 Uiso 0.484(7) 1 calc R U P D 2
H32E H 0.914325 0.763218 0.766122 0.116 Uiso 0.484(7) 1 calc R U P D 2
H32F H 0.901260 0.744046 0.686748 0.116 Uiso 0.484(7) 1 calc R U P D 2
C33A C 0.8828(4) 0.6494(3) 0.8230(3) 0.0452(15) Uani 0.484(7) 1 d D U P D 2
H33D H 0.846922 0.615867 0.834425 0.068 Uiso 0.484(7) 1 calc R U P D 2
H33E H 0.881386 0.683881 0.857004 0.068 Uiso 0.484(7) 1 calc R U P D 2
H33F H 0.934103 0.631556 0.823411 0.068 Uiso 0.484(7) 1 calc R U P D 2
C34A C 0.7135(5) 0.5678(4) 0.5479(4) 0.0332(18) Uani 0.484(7) 1 d D U P D 2
H34A H 0.683955 0.608365 0.551260 0.040 Uiso 0.484(7) 1 calc R U P D 2
C36A C 0.6627(5) 0.5124(4) 0.5668(3) 0.0563(17) Uani 0.484(7) 1 d D U P D 2
H36D H 0.618858 0.510073 0.533692 0.084 Uiso 0.484(7) 1 calc R U P D 2
H36E H 0.645103 0.519026 0.613133 0.084 Uiso 0.484(7) 1 calc R U P D 2
H36F H 0.691347 0.472339 0.565602 0.084 Uiso 0.484(7) 1 calc R U P D 2
Cl1A Cl 0.56927(16) 0.63779(14) 0.48613(15) 0.0942(11) Uani 0.428(4) 1 d . . P
G 1
C53A C 0.4733(3) 0.6475(3) 0.4857(3) 0.053(2) Uani 0.428(4) 1 d G . P G 1
C58A C 0.4325(4) 0.6603(4) 0.4241(3) 0.057(3) Uani 0.428(4) 1 d G . P G 1
H58A H 0.457525 0.661134 0.382162 0.069 Uiso 0.428(4) 1 calc R U P G 1
C57A C 0.3550(4) 0.6719(4) 0.4239(4) 0.100(5) Uani 0.428(4) 1 d G . P G 1
H57A H 0.327055 0.680664 0.381835 0.121 Uiso 0.428(4) 1 calc R U P G 1
C56A C 0.3183(3) 0.6707(4) 0.4853(6) 0.086(4) Uani 0.428(4) 1 d G . P G 1
H56A H 0.265312 0.678654 0.485157 0.103 Uiso 0.428(4) 1 calc R U P G 1
C55A C 0.3591(5) 0.6579(5) 0.5469(5) 0.122(9) Uani 0.428(4) 1 d G . P G 1
H55A H 0.334039 0.657115 0.588806 0.147 Uiso 0.428(4) 1 calc R U P G 1
C54A C 0.4366(5) 0.6463(4) 0.5471(3) 0.084(4) Uani 0.428(4) 1 d G . P G 1
H54A H 0.464509 0.637585 0.589134 0.101 Uiso 0.428(4) 1 calc R U P G 1
Cl1 Cl 0.29922(16) 0.69304(11) 0.40770(17) 0.1149(11) Uani 0.572(4) 1 d . . P G
2
C53 C 0.3747(3) 0.6668(3) 0.4629(3) 0.075(2) Uani 0.572(4) 1 d G . P G 2
C54 C 0.3692(3) 0.6694(4) 0.5338(3) 0.084(3) Uani 0.572(4) 1 d G . P G 2
H54 H 0.323717 0.684061 0.552462 0.101 Uiso 0.572(4) 1 calc R U P G 2
C55 C 0.4301(4) 0.6506(4) 0.5774(2) 0.118(5) Uani 0.572(4) 1 d G . P G 2
H55 H 0.426323 0.652426 0.625819 0.142 Uiso 0.572(4) 1 calc R U P G 2
C56 C 0.4966(3) 0.6292(3) 0.5500(3) 0.085(2) Uani 0.572(4) 1 d G . P G 2
H56 H 0.538247 0.616345 0.579793 0.102 Uiso 0.572(4) 1 calc R U P G 2
C57 C 0.5021(3) 0.6265(3) 0.4791(3) 0.093(3) Uani 0.572(4) 1 d G . P G 2
H57 H 0.547567 0.611900 0.460410 0.112 Uiso 0.572(4) 1 calc R U P G 2
C58 C 0.4412(4) 0.6453(4) 0.4355(2) 0.084(3) Uani 0.572(4) 1 d G . P G 2
H58 H 0.444963 0.643535 0.387051 0.101 Uiso 0.572(4) 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7259(15) . ?
Al1 O2 1.7252(14) . ?
Al1 O3 1.7277(15) . ?
Al1 O4 1.7249(15) . ?
F1 C38 1.339(3) . ?
F2 C38 1.334(3) . ?
F3 C38 1.323(3) . ?
F4 C39 1.319(4) . ?
F5 C39 1.334(3) . ?
F6 C39 1.338(4) . ?
F7 C40 1.344(3) . ?
F8 C40 1.328(3) . ?
F9 C40 1.331(3) . ?
F10 C42 1.326(3) . ?
F11 C42 1.351(3) . ?
F12 C42 1.340(3) . ?
F13 C43 1.345(3) . ?
F14 C43 1.339(3) . ?
F15 C43 1.315(3) . ?
F16 C44 1.336(3) . ?
F17 C44 1.334(3) . ?
F18 C44 1.341(3) . ?
F20 C46 1.336(4) . ?
F20 C46A 1.347(12) . ?
F22 C47 1.360(4) . ?
F22 C47A 1.373(13) . ?
F25 C48 1.337(4) . ?
F25 C48A 1.373(12) . ?
O1 C37 1.350(2) . ?
O2 C41 1.349(2) . ?
O3 C45 1.351(2) . ?
O4 C49 1.349(3) . ?
C37 C38 1.552(3) . ?
C37 C39 1.555(3) . ?
C37 C40 1.554(3) . ?
C41 C42 1.551(3) . ?
C41 C43 1.557(3) . ?
C41 C44 1.549(3) . ?
C45 C46 1.545(4) . ?
C45 C47 1.546(5) . ?
C45 C48 1.570(4) . ?
C45 C46A 1.558(12) . ?
C45 C47A 1.561(13) . ?
C45 C48A 1.511(14) . ?
C49 C50 1.493(5) . ?
C49 C51 1.564(5) . ?
C49 C52 1.584(5) . ?
C49 C50A 1.581(7) . ?
C49 C51A 1.588(7) . ?
C49 C52A 1.455(8) . ?
F19 C46 1.313(5) . ?
F21 C46 1.353(5) . ?
F23 C47 1.355(6) . ?
F24 C47 1.335(6) . ?
F26 C48 1.353(5) . ?
F27 C48 1.305(5) . ?
F28 C50 1.334(5) . ?
F29 C50 1.303(5) . ?
F30 C50 1.494(6) . ?
F31 C51 1.401(5) . ?
F32 C51 1.376(5) . ?
F33 C51 1.353(5) . ?
F34 C52 1.266(5) . ?
F35 C52 1.325(5) . ?
F36 C52 1.471(6) . ?
F19A C46A 1.400(18) . ?
F21A C46A 1.251(17) . ?
F23A C47A 1.247(18) . ?
F24A C47A 1.360(17) . ?
F26A C48A 1.220(18) . ?
F27A C48A 1.405(18) . ?
F28A C50A 1.344(10) . ?
F29A C50A 1.492(10) . ?
F30A C50A 1.245(9) . ?
F31A C51A 1.229(9) . ?
F32A C51A 1.449(9) . ?
F33A C51A 1.348(8) . ?
F34A C52A 1.223(9) . ?
F35A C52A 1.307(9) . ?
F36A C52A 1.595(10) . ?
Mg1 N1 1.9916(18) . ?
Mg1 N2 1.9886(18) . ?
Mg1 C1 2.519(3) . ?
Mg1 C2 2.587(3) . ?
Mg1 C4 2.580(3) . ?
Mg1 C5 2.524(2) . ?
N1 C9 1.336(3) . ?
N1 C13 1.439(3) . ?
N2 C11 1.337(3) . ?
N2 C25 1.443(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.338(4) . ?
C1 C6 1.534(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.512(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.512(5) . ?
C3 C7 1.552(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.333(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.530(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.552(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.512(3) . ?
C9 C10 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.527(10) . ?
C11 C12A 1.538(16) . ?
C13 C14 1.400(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.522(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 C22 1.603(15) . ?
C18 C22A 1.41(2) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C20 1.528(12) . ?
C19 C21 1.541(12) . ?
C19 C20A 1.52(2) . ?
C19 C21A 1.50(2) . ?
C25 C26 1.418(9) . ?
C25 C30 1.459(6) . ?
C25 C26A 1.413(9) . ?
C25 C30A 1.400(7) . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.518(9) . ?
C35 C34A 1.553(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.448(19) . ?
C22 C24 1.531(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.393(12) . ?
C26 C34 1.535(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(9) . ?
C30 C31 1.518(11) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(9) . ?
C31 C33 1.514(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C36 1.533(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.63(2) . ?
C22A C24A 1.57(2) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C26A C27A 1.402(12) . ?
C26A C34A 1.539(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.374(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.373(9) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.389(9) . ?
C30A C31A 1.512(11) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.526(11) . ?
C31A C33A 1.507(7) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C36A 1.525(10) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
Cl1A C53A 1.707(5) . ?
C53A C58A 1.3900 . ?
C53A C54A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
Cl1 C53 1.753(6) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O3 107.44(7) . . ?
O2 Al1 O1 107.83(7) . . ?
O2 Al1 O3 112.89(8) . . ?
O4 Al1 O1 114.01(7) . . ?
O4 Al1 O2 107.11(7) . . ?
O4 Al1 O3 107.68(7) . . ?
C37 O1 Al1 148.28(14) . . ?
C41 O2 Al1 146.86(13) . . ?
C45 O3 Al1 146.99(14) . . ?
C49 O4 Al1 147.32(14) . . ?
O1 C37 C38 110.89(18) . . ?
O1 C37 C39 107.91(18) . . ?
O1 C37 C40 110.93(18) . . ?
C38 C37 C39 109.4(2) . . ?
C38 C37 C40 108.57(19) . . ?
C40 C37 C39 109.1(2) . . ?
F1 C38 C37 112.6(2) . . ?
F2 C38 F1 107.4(2) . . ?
F2 C38 C37 110.2(2) . . ?
F3 C38 F1 107.9(2) . . ?
F3 C38 F2 107.9(2) . . ?
F3 C38 C37 110.60(19) . . ?
F4 C39 F5 108.1(3) . . ?
F4 C39 F6 107.4(2) . . ?
F4 C39 C37 110.6(2) . . ?
F5 C39 F6 107.8(3) . . ?
F5 C39 C37 112.4(2) . . ?
F6 C39 C37 110.4(2) . . ?
F7 C40 C37 112.0(2) . . ?
F8 C40 F7 107.3(2) . . ?
F8 C40 F9 107.5(2) . . ?
F8 C40 C37 110.8(2) . . ?
F9 C40 F7 107.5(2) . . ?
F9 C40 C37 111.49(19) . . ?
O2 C41 C42 110.64(17) . . ?
O2 C41 C43 107.48(17) . . ?
O2 C41 C44 111.22(17) . . ?
C42 C41 C43 109.24(18) . . ?
C44 C41 C42 109.27(18) . . ?
C44 C41 C43 108.93(18) . . ?
F10 C42 F11 107.6(2) . . ?
F10 C42 F12 107.5(2) . . ?
F10 C42 C41 110.92(19) . . ?
F11 C42 C41 110.16(19) . . ?
F12 C42 F11 107.95(19) . . ?
F12 C42 C41 112.6(2) . . ?
F13 C43 C41 109.77(19) . . ?
F14 C43 F13 107.7(2) . . ?
F14 C43 C41 112.4(2) . . ?
F15 C43 F13 108.3(2) . . ?
F15 C43 F14 107.5(2) . . ?
F15 C43 C41 111.05(19) . . ?
F16 C44 F18 108.1(2) . . ?
F16 C44 C41 111.0(2) . . ?
F17 C44 F16 108.4(2) . . ?
F17 C44 F18 107.1(2) . . ?
F17 C44 C41 109.93(19) . . ?
F18 C44 C41 112.22(19) . . ?
O3 C45 C46 109.7(2) . . ?
O3 C45 C47 107.3(2) . . ?
O3 C45 C48 111.5(2) . . ?
O3 C45 C46A 110.7(5) . . ?
O3 C45 C47A 108.4(5) . . ?
O3 C45 C48A 111.5(5) . . ?
C46 C45 C47 110.2(3) . . ?
C46 C45 C48 109.4(3) . . ?
C47 C45 C48 108.8(3) . . ?
C46A C45 C47A 106.8(8) . . ?
C48A C45 C46A 110.5(8) . . ?
C48A C45 C47A 108.8(8) . . ?
O4 C49 C50 110.3(2) . . ?
O4 C49 C51 111.8(2) . . ?
O4 C49 C52 109.5(2) . . ?
O4 C49 C50A 104.9(3) . . ?
O4 C49 C51A 107.7(3) . . ?
O4 C49 C52A 114.8(3) . . ?
C50 C49 C51 111.9(3) . . ?
C50 C49 C52 109.3(3) . . ?
C51 C49 C52 103.8(3) . . ?
C50A C49 C51A 106.0(4) . . ?
C52A C49 C50A 111.1(5) . . ?
C52A C49 C51A 111.7(5) . . ?
F20 C46 C45 113.1(3) . . ?
F20 C46 F21 106.8(3) . . ?
F19 C46 F20 107.8(4) . . ?
F19 C46 C45 112.1(3) . . ?
F19 C46 F21 107.1(3) . . ?
F21 C46 C45 109.6(3) . . ?
F22 C47 C45 111.6(3) . . ?
F23 C47 F22 108.3(3) . . ?
F23 C47 C45 109.2(4) . . ?
F24 C47 F22 108.4(4) . . ?
F24 C47 C45 111.2(4) . . ?
F24 C47 F23 107.9(4) . . ?
F25 C48 C45 112.1(3) . . ?
F25 C48 F26 106.2(3) . . ?
F26 C48 C45 109.4(3) . . ?
F27 C48 F25 110.0(3) . . ?
F27 C48 C45 111.3(3) . . ?
F27 C48 F26 107.6(4) . . ?
C49 C50 F30 102.3(3) . . ?
F28 C50 C49 115.3(4) . . ?
F28 C50 F30 108.8(4) . . ?
F29 C50 C49 113.4(3) . . ?
F29 C50 F28 108.3(4) . . ?
F29 C50 F30 108.5(4) . . ?
F31 C51 C49 107.9(3) . . ?
F32 C51 C49 107.4(3) . . ?
F32 C51 F31 114.3(4) . . ?
F33 C51 C49 110.0(4) . . ?
F33 C51 F31 112.3(4) . . ?
F33 C51 F32 104.8(4) . . ?
F34 C52 C49 113.6(3) . . ?
F34 C52 F35 110.5(4) . . ?
F34 C52 F36 109.2(4) . . ?
F35 C52 C49 112.5(4) . . ?
F35 C52 F36 108.3(4) . . ?
F36 C52 C49 102.3(3) . . ?
F20 C46A C45 111.7(9) . . ?
F20 C46A F19A 104.8(11) . . ?
F19A C46A C45 107.0(10) . . ?
F21A C46A F20 109.6(10) . . ?
F21A C46A C45 113.2(11) . . ?
F21A C46A F19A 110.1(12) . . ?
F22 C47A C45 110.0(10) . . ?
F23A C47A F22 112.7(10) . . ?
F23A C47A C45 116.1(11) . . ?
F23A C47A F24A 112.5(12) . . ?
F24A C47A F22 97.6(11) . . ?
F24A C47A C45 106.1(10) . . ?
F25 C48A C45 113.7(9) . . ?
F25 C48A F27A 100.3(11) . . ?
F26A C48A F25 106.1(10) . . ?
F26A C48A C45 119.9(12) . . ?
F26A C48A F27A 108.6(12) . . ?
F27A C48A C45 106.6(10) . . ?
F28A C50A C49 112.5(9) . . ?
F28A C50A F29A 100.5(7) . . ?
F29A C50A C49 103.6(6) . . ?
F30A C50A C49 119.7(6) . . ?
F30A C50A F28A 113.2(8) . . ?
F30A C50A F29A 104.4(8) . . ?
F31A C51A C49 118.5(6) . . ?
F31A C51A F32A 109.2(8) . . ?
F31A C51A F33A 114.3(7) . . ?
F32A C51A C49 99.4(6) . . ?
F33A C51A C49 113.3(6) . . ?
F33A C51A F32A 98.9(6) . . ?
C49 C52A F36A 95.9(6) . . ?
F34A C52A C49 117.4(7) . . ?
F34A C52A F35A 120.7(8) . . ?
F34A C52A F36A 96.2(8) . . ?
F35A C52A C49 118.4(7) . . ?
F35A C52A F36A 96.4(7) . . ?
N1 Mg1 C1 130.62(9) . . ?
N1 Mg1 C2 160.31(9) . . ?
N1 Mg1 C4 119.27(10) . . ?
N1 Mg1 C5 100.34(9) . . ?
N2 Mg1 N1 97.31(8) . . ?
N2 Mg1 C1 117.40(9) . . ?
N2 Mg1 C2 99.45(9) . . ?
N2 Mg1 C4 128.05(9) . . ?
N2 Mg1 C5 158.06(9) . . ?
C1 Mg1 C2 30.34(9) . . ?
C1 Mg1 C4 65.89(11) . . ?
C1 Mg1 C5 58.38(10) . . ?
C4 Mg1 C2 55.93(11) . . ?
C5 Mg1 C2 66.19(10) . . ?
C5 Mg1 C4 30.25(10) . . ?
C9 N1 Mg1 121.51(14) . . ?
C9 N1 C13 118.67(17) . . ?
C13 N1 Mg1 119.75(13) . . ?
C11 N2 Mg1 121.42(14) . . ?
C11 N2 C25 118.82(18) . . ?
C25 N2 Mg1 119.70(14) . . ?
Mg1 C1 H1 95.1 . . ?
C2 C1 Mg1 77.65(16) . . ?
C2 C1 H1 126.4 . . ?
C2 C1 C6 107.2(3) . . ?
C6 C1 Mg1 96.24(17) . . ?
C6 C1 H1 126.4 . . ?
Mg1 C2 H2 97.9 . . ?
C1 C2 Mg1 72.01(15) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.1(3) . . ?
C3 C2 Mg1 98.32(19) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 116.6 . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 C7 99.1(3) . . ?
C4 C3 H3 116.6 . . ?
C4 C3 C7 98.6(3) . . ?
C7 C3 H3 116.6 . . ?
Mg1 C4 H4 97.4 . . ?
C3 C4 Mg1 98.58(18) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Mg1 72.53(15) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 H4 126.1 . . ?
Mg1 C5 H5 95.5 . . ?
C4 C5 Mg1 77.22(16) . . ?
C4 C5 H5 126.7 . . ?
C4 C5 C6 106.7(3) . . ?
C6 C5 Mg1 96.15(17) . . ?
C6 C5 H5 126.7 . . ?
C1 C6 H6 116.9 . . ?
C1 C6 C7 98.0(3) . . ?
C5 C6 C1 106.8(2) . . ?
C5 C6 H6 116.9 . . ?
C5 C6 C7 98.1(3) . . ?
C7 C6 H6 116.9 . . ?
C3 C7 C6 92.1(2) . . ?
C3 C7 H7A 113.3 . . ?
C3 C7 H7B 113.3 . . ?
C6 C7 H7A 113.3 . . ?
C6 C7 H7B 113.3 . . ?
H7A C7 H7B 110.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N1 C9 C8 119.2(2) . . ?
N1 C9 C10 124.3(2) . . ?
C10 C9 C8 116.6(2) . . ?
C9 C10 H10 114.7 . . ?
C9 C10 C11 130.5(2) . . ?
C11 C10 H10 114.7 . . ?
N2 C11 C10 124.46(19) . . ?
N2 C11 C12 115.1(6) . . ?
N2 C11 C12A 125.3(6) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 C12A 109.5(5) . . ?
C14 C13 N1 120.32(18) . . ?
C14 C13 C18 121.32(19) . . ?
C18 C13 N1 118.19(18) . . ?
C13 C14 C19 121.84(19) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C19 120.1(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C22 120.6(7) . . ?
C17 C18 C13 118.2(2) . . ?
C17 C18 C22 121.2(7) . . ?
C17 C18 C22A 118.0(9) . . ?
C22A C18 C13 123.5(9) . . ?
C14 C19 H19 108.0 . . ?
C14 C19 H19A 107.8 . . ?
C14 C19 C20 112.0(5) . . ?
C14 C19 C21 111.2(4) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 109.6(4) . . ?
C21 C19 H19 108.0 . . ?
C20A C19 C14 109.7(8) . . ?
C20A C19 H19A 107.8 . . ?
C21A C19 C14 113.6(10) . . ?
C21A C19 H19A 107.8 . . ?
C21A C19 C20A 109.9(10) . . ?
N2 C25 C30 117.5(3) . . ?
C26 C25 N2 125.0(5) . . ?
C26 C25 C30 114.3(5) . . ?
C26A C25 N2 114.9(5) . . ?
C30A C25 N2 119.3(3) . . ?
C30A C25 C26A 124.0(6) . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34A C35 H35D 109.5 . . ?
C34A C35 H35E 109.5 . . ?
C34A C35 H35F 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.3 . . ?
C23 C22 C18 111.8(10) . . ?
C23 C22 H22 107.3 . . ?
C23 C22 C24 113.4(12) . . ?
C24 C22 C18 109.5(10) . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 C34 119.5(8) . . ?
C27 C26 C25 122.8(7) . . ?
C27 C26 C34 117.5(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C31 118.4(6) . . ?
C29 C30 C25 120.3(6) . . ?
C29 C30 C31 120.8(6) . . ?
C30 C31 H31 108.2 . . ?
C30 C31 C32 111.8(8) . . ?
C32 C31 H31 108.2 . . ?
C33 C31 C30 110.1(6) . . ?
C33 C31 H31 108.2 . . ?
C33 C31 C32 110.3(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C26 112.7(7) . . ?
C35 C34 H34 108.2 . . ?
C35 C34 C36 105.7(6) . . ?
C26 C34 H34 108.2 . . ?
C36 C34 C26 113.6(7) . . ?
C36 C34 H34 108.2 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18 C22A H22A 108.7 . . ?
C18 C22A C23A 112.4(15) . . ?
C18 C22A C24A 114.0(13) . . ?
C23A C22A H22A 108.7 . . ?
C24A C22A H22A 108.7 . . ?
C24A C22A C23A 104.2(13) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 C26A C34A 123.1(9) . . ?
C27A C26A C25 115.2(7) . . ?
C27A C26A C34A 121.6(7) . . ?
C26A C27A H27A 119.1 . . ?
C28A C27A C26A 121.7(7) . . ?
C28A C27A H27A 119.1 . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A C27A 120.6(5) . . ?
C29A C28A H28A 119.7 . . ?
C28A C29A H29A 119.2 . . ?
C28A C29A C30A 121.7(5) . . ?
C30A C29A H29A 119.2 . . ?
C25 C30A C31A 123.5(6) . . ?
C29A C30A C25 115.9(6) . . ?
C29A C30A C31A 120.2(6) . . ?
C30A C31A H31A 106.8 . . ?
C30A C31A C32A 112.9(8) . . ?
C32A C31A H31A 106.8 . . ?
C33A C31A C30A 112.2(6) . . ?
C33A C31A H31A 106.8 . . ?
C33A C31A C32A 110.9(8) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C35 C34A H34A 108.3 . . ?
C26A C34A C35 109.0(7) . . ?
C26A C34A H34A 108.3 . . ?
C36A C34A C35 113.7(6) . . ?
C36A C34A C26A 109.1(8) . . ?
C36A C34A H34A 108.3 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C58A C53A Cl1A 119.7(4) . . ?
C58A C53A C54A 120.0 . . ?
C54A C53A Cl1A 120.2(4) . . ?
C53A C58A H58A 120.0 . . ?
C53A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54 C53 Cl1 120.2(4) . . ?
C54 C53 C58 120.0 . . ?
C58 C53 Cl1 119.8(4) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C37 C38 58.9(3) . . . . ?
Al1 O1 C37 C39 178.8(2) . . . . ?
Al1 O1 C37 C40 -61.8(3) . . . . ?
Al1 O2 C41 C42 71.5(3) . . . . ?
Al1 O2 C41 C43 -169.3(2) . . . . ?
Al1 O2 C41 C44 -50.1(3) . . . . ?
Al1 O3 C45 C46 91.2(3) . . . . ?
Al1 O3 C45 C47 -149.2(3) . . . . ?
Al1 O3 C45 C48 -30.2(4) . . . . ?
Al1 O3 C45 C46A 63.9(7) . . . . ?
Al1 O3 C45 C47A -179.2(7) . . . . ?
Al1 O3 C45 C48A -59.4(7) . . . . ?
Al1 O4 C49 C50 -175.6(3) . . . . ?
Al1 O4 C49 C51 -50.4(4) . . . . ?
Al1 O4 C49 C52 64.0(4) . . . . ?
Al1 O4 C49 C50A 155.8(4) . . . . ?
Al1 O4 C49 C51A -91.6(4) . . . . ?
Al1 O4 C49 C52A 33.5(6) . . . . ?
O1 Al1 O2 C41 -41.5(3) . . . . ?
O1 Al1 O3 C45 -159.4(3) . . . . ?
O1 Al1 O4 C49 -81.3(3) . . . . ?
O1 C37 C38 F1 -166.11(19) . . . . ?
O1 C37 C38 F2 74.0(2) . . . . ?
O1 C37 C38 F3 -45.3(3) . . . . ?
O1 C37 C39 F4 -42.5(3) . . . . ?
O1 C37 C39 F5 -163.4(3) . . . . ?
O1 C37 C39 F6 76.2(3) . . . . ?
O1 C37 C40 F7 -160.7(2) . . . . ?
O1 C37 C40 F8 -40.9(3) . . . . ?
O1 C37 C40 F9 78.8(2) . . . . ?
O2 Al1 O1 C37 163.8(3) . . . . ?
O2 Al1 O3 C45 81.8(3) . . . . ?
O2 Al1 O4 C49 37.9(3) . . . . ?
O2 C41 C42 F10 40.8(3) . . . . ?
O2 C41 C42 F11 -78.2(2) . . . . ?
O2 C41 C42 F12 161.31(19) . . . . ?
O2 C41 C43 F13 -75.6(2) . . . . ?
O2 C41 C43 F14 164.61(19) . . . . ?
O2 C41 C43 F15 44.2(2) . . . . ?
O2 C41 C44 F16 -74.7(2) . . . . ?
O2 C41 C44 F17 45.2(2) . . . . ?
O2 C41 C44 F18 164.21(19) . . . . ?
O3 Al1 O1 C37 41.8(3) . . . . ?
O3 Al1 O2 C41 77.1(3) . . . . ?
O3 Al1 O4 C49 159.5(3) . . . . ?
O3 C45 C46 F20 -166.1(3) . . . . ?
O3 C45 C46 F19 -43.9(4) . . . . ?
O3 C45 C46 F21 74.8(3) . . . . ?
O3 C45 C47 F22 -164.2(3) . . . . ?
O3 C45 C47 F23 76.1(3) . . . . ?
O3 C45 C47 F24 -42.9(5) . . . . ?
O3 C45 C48 F25 -162.9(2) . . . . ?
O3 C45 C48 F26 79.6(3) . . . . ?
O3 C45 C48 F27 -39.1(4) . . . . ?
O3 C45 C46A F20 159.1(8) . . . . ?
O3 C45 C46A F19A 44.9(11) . . . . ?
O3 C45 C46A F21A -76.6(10) . . . . ?
O3 C45 C47A F22 157.2(7) . . . . ?
O3 C45 C47A F23A -73.3(10) . . . . ?
O3 C45 C47A F24A 52.6(11) . . . . ?
O3 C45 C48A F25 160.8(7) . . . . ?
O3 C45 C48A F26A -72.3(11) . . . . ?
O3 C45 C48A F27A 51.4(12) . . . . ?
O4 Al1 O1 C37 -77.4(3) . . . . ?
O4 Al1 O2 C41 -164.6(2) . . . . ?
O4 Al1 O3 C45 -36.2(3) . . . . ?
O4 C49 C50 F28 -161.9(4) . . . . ?
O4 C49 C50 F29 -36.3(5) . . . . ?
O4 C49 C50 F30 80.3(3) . . . . ?
O4 C49 C51 F31 80.1(3) . . . . ?
O4 C49 C51 F32 -43.6(4) . . . . ?
O4 C49 C51 F33 -157.1(3) . . . . ?
O4 C49 C52 F34 -39.2(4) . . . . ?
O4 C49 C52 F35 -165.7(3) . . . . ?
O4 C49 C52 F36 78.4(3) . . . . ?
O4 C49 C50A F28A -177.7(7) . . . . ?
O4 C49 C50A F29A 74.7(6) . . . . ?
O4 C49 C50A F30A -41.0(9) . . . . ?
O4 C49 C51A F31A -38.8(9) . . . . ?
O4 C49 C51A F32A 79.1(6) . . . . ?
O4 C49 C51A F33A -176.9(5) . . . . ?
O4 C49 C52A F34A -16.6(11) . . . . ?
O4 C49 C52A F35A -175.9(6) . . . . ?
O4 C49 C52A F36A 83.5(5) . . . . ?
C38 C37 C39 F4 78.2(3) . . . . ?
C38 C37 C39 F5 -42.7(3) . . . . ?
C38 C37 C39 F6 -163.1(2) . . . . ?
C38 C37 C40 F7 77.2(3) . . . . ?
C38 C37 C40 F8 -163.0(2) . . . . ?
C38 C37 C40 F9 -43.3(3) . . . . ?
C39 C37 C38 F1 75.0(3) . . . . ?
C39 C37 C38 F2 -45.0(3) . . . . ?
C39 C37 C38 F3 -164.2(2) . . . . ?
C39 C37 C40 F7 -42.0(3) . . . . ?
C39 C37 C40 F8 77.8(3) . . . . ?
C39 C37 C40 F9 -162.5(2) . . . . ?
C40 C37 C38 F1 -44.0(3) . . . . ?
C40 C37 C38 F2 -163.9(2) . . . . ?
C40 C37 C38 F3 76.8(2) . . . . ?
C40 C37 C39 F4 -163.1(2) . . . . ?
C40 C37 C39 F5 76.0(3) . . . . ?
C40 C37 C39 F6 -44.4(3) . . . . ?
C42 C41 C43 F13 44.5(2) . . . . ?
C42 C41 C43 F14 -75.3(2) . . . . ?
C42 C41 C43 F15 164.24(19) . . . . ?
C42 C41 C44 F16 162.82(19) . . . . ?
C42 C41 C44 F17 -77.3(2) . . . . ?
C42 C41 C44 F18 41.8(3) . . . . ?
C43 C41 C42 F10 -77.3(2) . . . . ?
C43 C41 C42 F11 163.71(18) . . . . ?
C43 C41 C42 F12 43.2(3) . . . . ?
C43 C41 C44 F16 43.5(2) . . . . ?
C43 C41 C44 F17 163.44(19) . . . . ?
C43 C41 C44 F18 -77.5(2) . . . . ?
C44 C41 C42 F10 163.62(19) . . . . ?
C44 C41 C42 F11 44.6(2) . . . . ?
C44 C41 C42 F12 -75.9(2) . . . . ?
C44 C41 C43 F13 163.78(18) . . . . ?
C44 C41 C43 F14 44.0(3) . . . . ?
C44 C41 C43 F15 -76.5(2) . . . . ?
C46 C45 C47 F22 -44.9(4) . . . . ?
C46 C45 C47 F23 -164.6(3) . . . . ?
C46 C45 C47 F24 76.4(4) . . . . ?
C46 C45 C48 F25 75.6(4) . . . . ?
C46 C45 C48 F26 -41.9(3) . . . . ?
C46 C45 C48 F27 -160.6(4) . . . . ?
C47 C45 C46 F20 76.0(4) . . . . ?
C47 C45 C46 F19 -161.8(3) . . . . ?
C47 C45 C46 F21 -43.0(4) . . . . ?
C47 C45 C48 F25 -44.8(4) . . . . ?
C47 C45 C48 F26 -162.3(3) . . . . ?
C47 C45 C48 F27 79.0(4) . . . . ?
C48 C45 C46 F20 -43.6(4) . . . . ?
C48 C45 C46 F19 78.7(4) . . . . ?
C48 C45 C46 F21 -162.6(3) . . . . ?
C48 C45 C47 F22 75.1(4) . . . . ?
C48 C45 C47 F23 -44.6(4) . . . . ?
C48 C45 C47 F24 -163.7(4) . . . . ?
C50 C49 C51 F31 -155.5(3) . . . . ?
C50 C49 C51 F32 80.8(4) . . . . ?
C50 C49 C51 F33 -32.7(5) . . . . ?
C50 C49 C52 F34 -160.2(4) . . . . ?
C50 C49 C52 F35 73.4(5) . . . . ?
C50 C49 C52 F36 -42.6(4) . . . . ?
C51 C49 C50 F28 72.9(5) . . . . ?
C51 C49 C50 F29 -161.5(4) . . . . ?
C51 C49 C50 F30 -44.9(4) . . . . ?
C51 C49 C52 F34 80.3(4) . . . . ?
C51 C49 C52 F35 -46.2(4) . . . . ?
C51 C49 C52 F36 -162.1(3) . . . . ?
C52 C49 C50 F28 -41.5(5) . . . . ?
C52 C49 C50 F29 84.1(4) . . . . ?
C52 C49 C50 F30 -159.3(3) . . . . ?
C52 C49 C51 F31 -37.8(3) . . . . ?
C52 C49 C51 F32 -161.5(3) . . . . ?
C52 C49 C51 F33 85.0(4) . . . . ?
C46A C45 C47A F22 -83.5(11) . . . . ?
C46A C45 C47A F23A 46.0(12) . . . . ?
C46A C45 C47A F24A 171.9(10) . . . . ?
C46A C45 C48A F25 37.3(12) . . . . ?
C46A C45 C48A F26A 164.2(10) . . . . ?
C46A C45 C48A F27A -72.2(11) . . . . ?
C47A C45 C46A F20 41.3(12) . . . . ?
C47A C45 C46A F19A -72.9(11) . . . . ?
C47A C45 C46A F21A 165.6(10) . . . . ?
C47A C45 C48A F25 -79.7(12) . . . . ?
C47A C45 C48A F26A 47.2(12) . . . . ?
C47A C45 C48A F27A 170.9(10) . . . . ?
C48A C45 C46A F20 -76.9(12) . . . . ?
C48A C45 C46A F19A 168.9(10) . . . . ?
C48A C45 C46A F21A 47.4(11) . . . . ?
C48A C45 C47A F22 35.8(11) . . . . ?
C48A C45 C47A F23A 165.3(10) . . . . ?
C48A C45 C47A F24A -68.9(12) . . . . ?
C50A C49 C51A F31A 73.0(9) . . . . ?
C50A C49 C51A F32A -169.0(6) . . . . ?
C50A C49 C51A F33A -65.0(7) . . . . ?
C50A C49 C52A F34A -135.5(9) . . . . ?
C50A C49 C52A F35A 65.2(9) . . . . ?
C50A C49 C52A F36A -35.4(6) . . . . ?
C51A C49 C50A F28A 68.5(8) . . . . ?
C51A C49 C50A F29A -39.2(7) . . . . ?
C51A C49 C50A F30A -154.8(8) . . . . ?
C51A C49 C52A F34A 106.4(9) . . . . ?
C51A C49 C52A F35A -52.9(9) . . . . ?
C51A C49 C52A F36A -153.5(5) . . . . ?
C52A C49 C50A F28A -53.1(8) . . . . ?
C52A C49 C50A F29A -160.7(6) . . . . ?
C52A C49 C50A F30A 83.6(10) . . . . ?
C52A C49 C51A F31A -165.8(9) . . . . ?
C52A C49 C51A F32A -47.8(7) . . . . ?
C52A C49 C51A F33A 56.2(7) . . . . ?
Mg1 N1 C9 C8 -174.85(18) . . . . ?
Mg1 N1 C9 C10 6.0(3) . . . . ?
Mg1 N1 C13 C14 92.0(2) . . . . ?
Mg1 N1 C13 C18 -83.4(2) . . . . ?
Mg1 N2 C11 C10 3.7(3) . . . . ?
Mg1 N2 C11 C12 176.4(7) . . . . ?
Mg1 N2 C11 C12A -165.9(7) . . . . ?
Mg1 N2 C25 C26 -87.8(7) . . . . ?
Mg1 N2 C25 C30 70.8(4) . . . . ?
Mg1 N2 C25 C26A -99.6(7) . . . . ?
Mg1 N2 C25 C30A 95.0(4) . . . . ?
Mg1 C1 C2 C3 -93.4(2) . . . . ?
Mg1 C1 C6 C5 14.4(2) . . . . ?
Mg1 C1 C6 C7 115.5(2) . . . . ?
Mg1 C2 C3 C4 -7.5(2) . . . . ?
Mg1 C2 C3 C7 -109.3(2) . . . . ?
Mg1 C4 C5 C6 -92.68(18) . . . . ?
Mg1 C5 C6 C1 -14.4(2) . . . . ?
Mg1 C5 C6 C7 -115.30(19) . . . . ?
N1 C9 C10 C11 1.0(4) . . . . ?
N1 C13 C14 C15 -173.3(2) . . . . ?
N1 C13 C14 C19 6.9(3) . . . . ?
N1 C13 C18 C17 174.3(2) . . . . ?
N1 C13 C18 C22 -1.8(7) . . . . ?
N1 C13 C18 C22A -13.1(10) . . . . ?
N2 C25 C26 C27 169.6(8) . . . . ?
N2 C25 C26 C34 -15.3(14) . . . . ?
N2 C25 C30 C29 -172.5(5) . . . . ?
N2 C25 C30 C31 15.0(6) . . . . ?
N2 C25 C26A C27A -174.4(7) . . . . ?
N2 C25 C26A C34A 10.2(13) . . . . ?
N2 C25 C30A C29A 176.0(5) . . . . ?
N2 C25 C30A C31A -11.0(8) . . . . ?
C1 C2 C3 C4 66.2(3) . . . . ?
C1 C2 C3 C7 -35.6(3) . . . . ?
C1 C6 C7 C3 -54.0(3) . . . . ?
C2 C1 C6 C5 -64.6(3) . . . . ?
C2 C1 C6 C7 36.5(3) . . . . ?
C2 C3 C4 Mg1 7.5(2) . . . . ?
C2 C3 C4 C5 -66.8(3) . . . . ?
C2 C3 C7 C6 54.4(3) . . . . ?
C3 C4 C5 Mg1 93.60(19) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C3 C7 C6 -54.0(3) . . . . ?
C4 C5 C6 C1 64.1(3) . . . . ?
C4 C5 C6 C7 -36.8(3) . . . . ?
C5 C6 C7 C3 54.4(3) . . . . ?
C6 C1 C2 Mg1 92.80(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 C3 C4 Mg1 109.7(2) . . . . ?
C7 C3 C4 C5 35.4(3) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 N1 C13 C14 -91.0(3) . . . . ?
C9 N1 C13 C18 93.6(2) . . . . ?
C9 C10 C11 N2 -6.6(5) . . . . ?
C9 C10 C11 C12 -178.9(8) . . . . ?
C9 C10 C11 C12A 164.4(7) . . . . ?
C11 N2 C25 C26 95.0(7) . . . . ?
C11 N2 C25 C30 -106.3(4) . . . . ?
C11 N2 C25 C26A 83.2(7) . . . . ?
C11 N2 C25 C30A -82.2(4) . . . . ?
C13 N1 C9 C8 8.3(3) . . . . ?
C13 N1 C9 C10 -170.9(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C13 C14 C19 C20 -112.4(6) . . . . ?
C13 C14 C19 C21 124.5(4) . . . . ?
C13 C14 C19 C20A -91.4(14) . . . . ?
C13 C14 C19 C21A 145.2(19) . . . . ?
C13 C18 C22 C23 149.2(8) . . . . ?
C13 C18 C22 C24 -84.2(11) . . . . ?
C13 C18 C22A C23A 118.2(11) . . . . ?
C13 C18 C22A C24A -123.4(11) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C13 C18 C22 -177.2(7) . . . . ?
C14 C13 C18 C22A 171.6(10) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C14 C19 C20 67.8(6) . . . . ?
C15 C14 C19 C21 -55.3(5) . . . . ?
C15 C14 C19 C20A 88.8(14) . . . . ?
C15 C14 C19 C21A -34.6(19) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
C16 C17 C18 C22 175.6(7) . . . . ?
C16 C17 C18 C22A -173.6(10) . . . . ?
C17 C18 C22 C23 -26.8(14) . . . . ?
C17 C18 C22 C24 99.8(10) . . . . ?
C17 C18 C22A C23A -69.1(14) . . . . ?
C17 C18 C22A C24A 49.3(17) . . . . ?
C18 C13 C14 C15 2.0(3) . . . . ?
C18 C13 C14 C19 -177.8(2) . . . . ?
C19 C14 C15 C16 178.4(3) . . . . ?
C25 N2 C11 C10 -179.2(2) . . . . ?
C25 N2 C11 C12 -6.5(7) . . . . ?
C25 N2 C11 C12A 11.2(8) . . . . ?
C25 C26 C27 C28 -3.9(15) . . . . ?
C25 C26 C34 C35 124.0(9) . . . . ?
C25 C26 C34 C36 -115.8(11) . . . . ?
C25 C30 C31 C32 -152.6(7) . . . . ?
C25 C30 C31 C33 84.5(8) . . . . ?
C25 C26A C27A C28A 3.0(14) . . . . ?
C25 C26A C34A C35 122.4(10) . . . . ?
C25 C26A C34A C36A -112.9(11) . . . . ?
C25 C30A C31A C32A -95.8(10) . . . . ?
C25 C30A C31A C33A 138.1(7) . . . . ?
C26 C25 C30 C29 -11.6(9) . . . . ?
C26 C25 C30 C31 175.8(8) . . . . ?
C26 C27 C28 C29 -2.0(12) . . . . ?
C27 C26 C34 C35 -60.7(13) . . . . ?
C27 C26 C34 C36 59.5(13) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C25 6.6(9) . . . . ?
C28 C29 C30 C31 179.1(6) . . . . ?
C29 C30 C31 C32 34.9(10) . . . . ?
C29 C30 C31 C33 -88.0(9) . . . . ?
C30 C25 C26 C27 10.4(14) . . . . ?
C30 C25 C26 C34 -174.6(8) . . . . ?
C34 C26 C27 C28 -179.1(8) . . . . ?
C26A C25 C30A C29A 12.1(10) . . . . ?
C26A C25 C30A C31A -174.9(8) . . . . ?
C26A C27A C28A C29A 0.9(13) . . . . ?
C27A C26A C34A C35 -52.7(13) . . . . ?
C27A C26A C34A C36A 72.0(12) . . . . ?
C27A C28A C29A C30A 1.5(11) . . . . ?
C28A C29A C30A C25 -7.6(10) . . . . ?
C28A C29A C30A C31A 179.2(7) . . . . ?
C29A C30A C31A C32A 76.9(10) . . . . ?
C29A C30A C31A C33A -49.2(10) . . . . ?
C30A C25 C26A C27A -9.8(14) . . . . ?
C30A C25 C26A C34A 174.8(8) . . . . ?
C34A C26A C27A C28A 178.5(9) . . . . ?
Cl1A C53A C58A C57A -176.3(5) . . . . ?
Cl1A C53A C54A C55A 176.3(5) . . . . ?
C53A C58A C57A C56A 0.0 . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C56A C55A C54A C53A 0.0 . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
Cl1 C53 C54 C55 -177.8(4) . . . . ?
Cl1 C53 C58 C57 177.8(4) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 367.6 107.8 '2 C6H5Cl'
2 0.500 0.000 0.000 367.6 107.8 '2 C6H5Cl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2020-04-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.851
####################################################################### 
# 
# 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_hasj200320a
_database_code_depnum_ccdc_archive 'CCDC 2073994'
loop_
_audit_author_name
_audit_author_address
'Sjoerd Harder'
;FAU
Germany
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-04-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C16 F36 O4, C63 H87 Mg2 N4'
_chemical_formula_sum            'C79 H87 Al F36 Mg2 N4 O4'
_chemical_formula_weight         1916.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C79H87AlF36Mg2N4O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.6397(3)
_cell_length_b                   21.7453(3)
_cell_length_c                   20.3018(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.637(2)
_cell_angle_gamma                90
_cell_volume                     8669.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37875
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.7140
_cell_measurement_theta_min      3.6850
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 5 -3 0.1293
-5 0 -12 0.1746
1 -1 13 0.1446
0 0 13 0.1499
0 0 -13 0.1709
-12 -5 2 0.1254
-11 -4 -5 0.1241
-13 -1 1 0.0719
6 11 -6 0.2116
5 11 6 0.2360
13 1 0 0.0751
13 0 0 0.0729
-8 2 -10 0.1734
-13 0 0 0.0895
-4 3 -12 0.1762
-11 4 6 0.1616
-6 0 12 0.1432
11 -5 -4 0.1210
-10 7 -5 0.1897
8 -10 -2 0.1819
-6 -11 -6 0.1519
-7 -11 5 0.1878
-8 9 5 0.1973
-6 11 -6 0.2184
-3 13 5 0.2428
12 4 2 0.1070

_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.155
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.5061 5.4972 -2.5711 -0.9142 0.0230 0.4045
-4.7924 -0.4313 -12.1493 0.5616 -0.0152 0.8273
0.8118 -1.4744 13.0666 -0.2457 0.0073 -0.9693
-0.3418 0.2591 13.1714 -0.2025 0.1538 -0.9671
0.3262 -0.2857 -13.1712 0.2042 -0.1551 0.9666
-11.5449 -5.4982 2.3657 0.9205 -0.0240 -0.3899
-10.9959 -4.1552 -5.3101 0.9798 -0.0249 0.1985
-12.6795 -1.1969 0.9343 0.9309 0.2761 -0.2394
5.5811 11.2011 -5.6448 -0.5601 0.5300 0.6367
4.9636 11.4831 5.6524 -0.7116 0.6747 -0.1960
12.7127 1.0537 -0.2462 -0.9416 -0.2797 0.1873
12.7409 -0.4266 -0.2542 -0.9105 -0.3780 0.1678
-7.9875 2.4901 -9.9117 0.6905 0.2857 0.6645
-12.7403 0.4620 0.0936 0.9123 0.3787 -0.1555
-4.0760 2.8367 -12.1534 0.4367 0.1802 0.8814
-10.8780 4.2531 5.7170 0.5980 0.6317 -0.4932
-5.9865 -0.2705 11.6944 0.2437 0.2586 -0.9347
11.3799 -5.1975 -3.5313 -0.6501 -0.6864 0.3259
-9.8731 6.9918 -5.0632 0.6452 0.6802 0.3479
8.2987 -10.4529 -2.2589 -0.3306 -0.9358 0.1225
-6.1359 -10.8097 -5.5683 0.7802 -0.5976 0.1848
-6.6359 -11.0073 4.6752 0.6486 -0.4979 -0.5757
-8.3569 9.4386 4.7014 0.3164 0.8943 -0.3165
-6.0302 10.8317 -5.6289 0.2902 0.8225 0.4891
-2.6733 12.5720 5.3451 -0.1767 0.9516 -0.2513
12.1818 3.5734 1.8765 -0.9951 -0.0790 0.0598

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.966
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.48 -38.00-150.00   99
  2  ω    -87.00  -6.00   1.00    2.00    --  -41.48 125.00   0.00   81
  3  ω    103.00 178.00   1.00    8.00    --  104.33  77.00 -30.00   75
  4  ω     22.00 106.00   1.00    8.00    --  104.33 -94.00-120.00   84
  5  ω    103.00 178.00   1.00    8.00    --  104.33  77.00 150.00   75
  6  ω     31.00 130.00   1.00    8.00    --  104.33 -45.00-150.00   99
  7  ω    103.00 178.00   1.00    8.00    --  104.33  77.00-120.00   75
  8  ω     31.00 112.00   1.00    8.00    --  104.33-125.00  30.00   81
  9  ω    103.00 178.00   1.00    8.00    --  104.33  77.00 -60.00   75
 10  ω   -114.00 -13.00   1.00    2.00    --  -41.48 -57.00  60.00  101
 11  ω   -114.00 -13.00   1.00    2.00    --  -41.48 -57.00 -30.00  101
 12  ω     52.00 178.00   1.00    8.00    --  104.33  15.00 120.00  126
 13  ω     22.00  83.00   1.00    8.00    --  104.33 -94.00  90.00   61
 14  ω     75.00 177.00   1.00    8.00    --  104.33  61.00-150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725448000
_diffrn_orient_matrix_UB_12      -0.0223327000
_diffrn_orient_matrix_UB_13      -0.0168151000
_diffrn_orient_matrix_UB_21      -0.0272700000
_diffrn_orient_matrix_UB_22      0.0657826000
_diffrn_orient_matrix_UB_23      0.0096765000
_diffrn_orient_matrix_UB_31      0.0121681000
_diffrn_orient_matrix_UB_32      0.0137965000
_diffrn_orient_matrix_UB_33      -0.0733823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15886
_reflns_number_total             16934
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         16934
_refine_ls_number_restraints     2929
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+13.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2217
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8784(9)
 0.1216(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C79A-C76 \\sim C79-C76 \\sim C77A-C76 \\sim C77-C76 \\sim C78A-C76 \\sim
C78-C76
 with sigma of 0.02
 F29A-C77A \\sim F28A-C77A \\sim F30A-C77A \\sim F28-C77 \\sim F30-C77 \\sim
F29-C77 \\sim F32A-C78A ~
 F31A-C78A \\sim F33A-C78A \\sim F33-C78 \\sim F31-C78 \\sim F32-C78 \\sim
F35A-C79A \\sim F35-C79 ~
 F36A-C79A \\sim F36-C79 \\sim F34-C79 \\sim F34A-C79A \\sim F26A-C75 \\sim
F26-C75 \\sim F25-C75 ~
 F25A-C75 \\sim F27A-C75 \\sim F27-C75 \\sim F23-C74 \\sim F23A-C74 \\sim
F22-C74 \\sim F22A-C74 \\sim F24-
 C74 \\sim F24A-C74 \\sim F21A-C73 \\sim F21-C73 \\sim F20-C73 \\sim F20A-C73
\\sim F19-C73 \\sim F19A-C73
 with sigma of 0.02
 F30A-F29A \\sim F29A-F28A \\sim F29A-F28A \\sim F31A-F33A \\sim F33A-F32A
\\sim F32A-F31A \\sim F36A-
 F35A \\sim F35A-F34A \\sim F34A-F36A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F2 \\sim C76 \\sim F28 \\sim F29 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim
F34 \\sim F35 \\sim F36 \\sim C77 \\sim C78 \\sim C79 \\sim F28A \\sim F29A
\\sim F30A \\sim F31A \\sim F32A \\sim F33A \\sim F34A \\sim F35A \\sim F36A
\\sim C77A \\sim C78A \\sim C79A: within 4A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 4A
C73 \\sim C74 \\sim C75 \\sim F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim
F24 \\sim F25 \\sim F26 \\sim F27 \\sim F19A \\sim F20A \\sim F21A \\sim F22A
\\sim F23A \\sim F24A \\sim F25A \\sim F26A \\sim F27A: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3A
C61 \\sim C62 \\sim C63 \\sim C61A \\sim C62A \\sim C63A: within 3A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 3A
5. Others
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(1)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(C77A)=Sof(C78A)=Sof(C79A)=1-FVAR(4)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C77)=Sof(C78)=Sof(C79)=FVAR(4)
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(5)
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32), C46(H46), C49(H49), C58(H58),
 C61(H61), C61A(H61A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15),
 C25(H25), C26(H26), C27(H27), C37(H37), C42(H42), C43(H43), C44(H44), C54(H54),
  C55(H55), C56(H56)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.72783(5) 0.73716(4) 0.25112(5) 0.0190(2) Uani 1 1 d . . . . .
F1 F 0.86138(12) 0.78515(13) 0.33448(13) 0.0395(6) Uani 1 1 d . . . . .
F2 F 0.83384(13) 0.74349(12) 0.42599(13) 0.0399(6) Uani 1 1 d . U . . .
F3 F 0.85709(13) 0.83995(13) 0.42285(14) 0.0448(6) Uani 1 1 d . . . . .
F4 F 0.70027(13) 0.74164(11) 0.45281(12) 0.0348(5) Uani 1 1 d . . . . .
F5 F 0.73841(13) 0.82724(11) 0.49037(11) 0.0374(5) Uani 1 1 d . . . . .
F6 F 0.64709(12) 0.82533(12) 0.43029(12) 0.0362(5) Uani 1 1 d . . . . .
F7 F 0.68548(13) 0.88281(10) 0.31661(12) 0.0361(5) Uani 1 1 d . . . . .
F8 F 0.79366(13) 0.88892(11) 0.30697(13) 0.0384(5) Uani 1 1 d . . . . .
F9 F 0.74723(16) 0.91622(10) 0.39775(13) 0.0435(6) Uani 1 1 d . . . . .
F10 F 0.75076(15) 0.91375(11) 0.07848(13) 0.0436(6) Uani 1 1 d . . . . .
F11 F 0.80613(13) 0.91570(11) 0.17018(14) 0.0416(6) Uani 1 1 d . . . . .
F12 F 0.69745(12) 0.90824(10) 0.16996(13) 0.0357(5) Uani 1 1 d . . . . .
F13 F 0.64988(12) 0.81954(13) 0.08581(13) 0.0396(5) Uani 1 1 d . . . . .
F14 F 0.70115(15) 0.73234(11) 0.09380(13) 0.0415(6) Uani 1 1 d . . . . .
F15 F 0.73490(15) 0.79983(13) 0.02379(12) 0.0437(6) Uani 1 1 d . . . . .
F16 F 0.85901(13) 0.83413(13) 0.07464(14) 0.0470(7) Uani 1 1 d . . . . .
F17 F 0.83744(14) 0.74157(12) 0.10506(13) 0.0415(6) Uani 1 1 d . . . . .
F18 F 0.87343(13) 0.80753(14) 0.17593(15) 0.0463(6) Uani 1 1 d . . . . .
O1 O 0.72608(13) 0.76671(11) 0.33009(12) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.74077(13) 0.79878(11) 0.19879(13) 0.0247(5) Uani 1 1 d . . . . .
O3 O 0.65146(13) 0.69983(11) 0.23682(13) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.79298(13) 0.68545(11) 0.23906(13) 0.0259(5) Uani 1 1 d . . . . .
C64 C 0.75131(18) 0.80748(15) 0.37380(17) 0.0218(7) Uani 1 1 d . . . . .
C65 C 0.8272(2) 0.79413(18) 0.3894(2) 0.0300(8) Uani 1 1 d . . . . .
C66 C 0.7090(2) 0.80042(17) 0.43813(19) 0.0281(8) Uani 1 1 d . . . . .
C67 C 0.7443(2) 0.87494(17) 0.3485(2) 0.0303(8) Uani 1 1 d . . . . .
C68 C 0.75846(18) 0.81846(16) 0.13921(18) 0.0251(7) Uani 1 1 d . . . . .
C69 C 0.7531(2) 0.88986(17) 0.1393(2) 0.0316(8) Uani 1 1 d . . . . .
C70 C 0.7106(2) 0.79232(19) 0.0842(2) 0.0316(8) Uani 1 1 d . . . . .
C71 C 0.8334(2) 0.80023(19) 0.1234(2) 0.0339(9) Uani 1 1 d . . . . .
C72 C 0.58359(18) 0.69987(15) 0.24538(19) 0.0254(7) Uani 1 1 d . . . . .
C73 C 0.5657(2) 0.66392(18) 0.3091(2) 0.0371(9) Uani 1 1 d D U . . .
C74 C 0.55022(19) 0.66720(18) 0.1850(2) 0.0341(8) Uani 1 1 d D U . . .
C75 C 0.55427(18) 0.76651(17) 0.25041(19) 0.0299(7) Uani 1 1 d D U . . .
C76 C 0.81601(19) 0.62736(16) 0.24573(19) 0.0291(7) Uani 1 1 d D U . . .
F19 F 0.6067(4) 0.6814(3) 0.3590(2) 0.0439(15) Uani 0.735(17) 1 d D U P A 1
F20 F 0.5745(5) 0.6040(2) 0.3008(4) 0.0525(16) Uani 0.735(17) 1 d D U P A 1
F21 F 0.5015(2) 0.6735(4) 0.3272(3) 0.0509(15) Uani 0.735(17) 1 d D U P A 1
F22 F 0.5518(4) 0.7052(4) 0.1328(3) 0.0382(15) Uani 0.72(3) 1 d D U P B 1
F23 F 0.4850(3) 0.6540(5) 0.1961(6) 0.049(2) Uani 0.72(3) 1 d D U P B 1
F24 F 0.5828(4) 0.6163(3) 0.1695(5) 0.0426(17) Uani 0.72(3) 1 d D U P B 1
F25 F 0.5689(3) 0.7906(2) 0.3104(3) 0.0352(12) Uani 0.749(17) 1 d D U P C 1
F26 F 0.4877(2) 0.7706(3) 0.2424(4) 0.0383(13) Uani 0.749(17) 1 d D U P C 1
F27 F 0.5842(3) 0.80334(19) 0.2073(3) 0.0380(16) Uani 0.749(17) 1 d D U P C 1
F28 F 0.92509(18) 0.67488(18) 0.2389(3) 0.0594(11) Uani 0.895(5) 1 d D U P D 1
F29 F 0.8907(2) 0.6266(2) 0.1539(3) 0.0601(14) Uani 0.895(5) 1 d D U P D 1
F30 F 0.92505(18) 0.57618(16) 0.2383(2) 0.0564(10) Uani 0.895(5) 1 d D U P D 1
F31 F 0.7550(3) 0.6073(3) 0.1474(2) 0.0530(14) Uani 0.895(5) 1 d D U P D 1
F32 F 0.7145(2) 0.5683(2) 0.2345(2) 0.0531(11) Uani 0.895(5) 1 d D U P D 1
F33 F 0.8044(2) 0.52883(17) 0.1923(3) 0.0487(11) Uani 0.895(5) 1 d D U P D 1
F34 F 0.8239(3) 0.54532(17) 0.32410(19) 0.0572(11) Uani 0.895(5) 1 d D U P D 1
F35 F 0.7604(3) 0.6229(2) 0.3474(2) 0.0537(12) Uani 0.895(5) 1 d D U P D 1
F36 F 0.8664(3) 0.6339(3) 0.3513(2) 0.0649(16) Uani 0.895(5) 1 d D U P D 1
C77 C 0.8905(3) 0.6259(2) 0.2189(3) 0.0439(12) Uani 0.895(5) 1 d D U P D 1
C78 C 0.7722(3) 0.58190(19) 0.2040(2) 0.0377(11) Uani 0.895(5) 1 d D U P D 1
C79 C 0.8167(3) 0.6066(2) 0.3180(2) 0.0421(12) Uani 0.895(5) 1 d D U P D 1
F19A F 0.5748(11) 0.6984(7) 0.3620(6) 0.047(3) Uani 0.265(17) 1 d D U P A 2
F20A F 0.6017(10) 0.6122(7) 0.3143(9) 0.048(4) Uani 0.265(17) 1 d D U P A 2
F21A F 0.5006(6) 0.6446(10) 0.3096(9) 0.053(4) Uani 0.265(17) 1 d D U P A 2
F22A F 0.5758(13) 0.6837(12) 0.1284(5) 0.042(4) Uani 0.28(3) 1 d D U P B 2
F23A F 0.4828(7) 0.6686(12) 0.1809(13) 0.038(4) Uani 0.28(3) 1 d D U P B 2
F24A F 0.5658(13) 0.6065(6) 0.1882(13) 0.046(4) Uani 0.28(3) 1 d D U P B 2
F25A F 0.5883(9) 0.8001(7) 0.2902(11) 0.040(4) Uani 0.251(17) 1 d D U P C 2
F26A F 0.4890(7) 0.7636(10) 0.2683(12) 0.044(4) Uani 0.251(17) 1 d D U P C 2
F27A F 0.5533(10) 0.7894(6) 0.1886(6) 0.041(3) Uani 0.251(17) 1 d D U P C 2
F28A F 0.9205(17) 0.6717(14) 0.2718(16) 0.045(5) Uani 0.105(5) 1 d D U P D 2
F29A F 0.879(3) 0.6281(18) 0.3542(16) 0.048(5) Uani 0.105(5) 1 d D U P D 2
F30A F 0.9168(16) 0.5744(12) 0.2781(17) 0.048(4) Uani 0.105(5) 1 d D U P D 2
F31A F 0.7644(19) 0.601(2) 0.136(2) 0.048(6) Uani 0.105(5) 1 d D U P D 2
F32A F 0.8688(18) 0.6167(17) 0.148(2) 0.045(5) Uani 0.105(5) 1 d D U P D 2
F33A F 0.826(2) 0.5355(14) 0.185(3) 0.048(5) Uani 0.105(5) 1 d D U P D 2
F34A F 0.7911(18) 0.5435(13) 0.3261(16) 0.047(5) Uani 0.105(5) 1 d D U P D 2
F35A F 0.7363(19) 0.6250(17) 0.3391(17) 0.046(5) Uani 0.105(5) 1 d D U P D 2
F36A F 0.7144(18) 0.5681(17) 0.2598(16) 0.048(5) Uani 0.105(5) 1 d D U P D 2
C77A C 0.8810(12) 0.6252(11) 0.2892(15) 0.048(4) Uani 0.105(5) 1 d D U P D 2
C78A C 0.8155(16) 0.5950(13) 0.1788(10) 0.048(4) Uani 0.105(5) 1 d D U P D 2
C79A C 0.7672(12) 0.5919(11) 0.2930(13) 0.048(4) Uani 0.105(5) 1 d D U P D 2
Mg1 Mg 0.14582(5) 0.44159(5) 0.24736(6) 0.0216(2) Uani 1 1 d . . . . .
Mg2 Mg 0.36362(5) 0.44671(5) 0.25127(6) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.07898(15) 0.44281(12) 0.32033(14) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.07873(15) 0.44386(12) 0.17322(14) 0.0205(6) Uani 1 1 d . . . . .
N3 N 0.42900(15) 0.45205(13) 0.32718(15) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.43250(15) 0.44951(13) 0.18058(15) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.25499(18) 0.40786(19) 0.1993(2) 0.0304(8) Uani 1 1 d . . . . .
H1 H 0.255355 0.379881 0.163386 0.036 Uiso 1 1 calc R U . . .
C2 C 0.25381(18) 0.47201(19) 0.19446(19) 0.0294(8) Uani 1 1 d . . . . .
H2 H 0.253176 0.495055 0.154705 0.035 Uiso 1 1 calc R U . . .
C3 C 0.25370(17) 0.49670(16) 0.2590(2) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.253109 0.539160 0.270012 0.033 Uiso 1 1 calc R U . . .
C4 C 0.25465(18) 0.44689(17) 0.30459(18) 0.0262(7) Uani 1 1 d . . . . .
H4 H 0.254661 0.449905 0.351270 0.031 Uiso 1 1 calc R U . . .
C5 C 0.25556(17) 0.39171(17) 0.2668(2) 0.0283(8) Uani 1 1 d . . . . .
H5 H 0.256408 0.351077 0.283997 0.034 Uiso 1 1 calc R U . . .
C6 C -0.03717(18) 0.43702(17) 0.36550(18) 0.0257(7) Uani 1 1 d . . . . .
H6A H -0.012598 0.425989 0.406085 0.039 Uiso 1 1 calc R U . . .
H6B H -0.072528 0.406278 0.356377 0.039 Uiso 1 1 calc R U . . .
H6C H -0.058313 0.477514 0.370775 0.039 Uiso 1 1 calc R U . . .
C7 C 0.01205(18) 0.43897(14) 0.30887(18) 0.0214(7) Uani 1 1 d . . . . .
C8 C -0.01811(16) 0.43745(15) 0.24572(18) 0.0223(6) Uani 1 1 d . . . . .
H8 H -0.066082 0.431844 0.245103 0.027 Uiso 1 1 calc R U . . .
C9 C 0.01178(17) 0.44296(14) 0.18330(17) 0.0208(6) Uani 1 1 d . . . . .
C10 C -0.03774(18) 0.44955(18) 0.12576(18) 0.0267(7) Uani 1 1 d . . . . .
H10A H -0.053068 0.492348 0.122613 0.040 Uiso 1 1 calc R U . . .
H10B H -0.077091 0.422683 0.132647 0.040 Uiso 1 1 calc R U . . .
H10C H -0.015035 0.437865 0.084880 0.040 Uiso 1 1 calc R U . . .
C11 C 0.10338(17) 0.45203(16) 0.38666(17) 0.0222(7) Uani 1 1 d . . . . .
C12 C 0.09914(18) 0.51105(17) 0.41556(19) 0.0268(7) Uani 1 1 d . . . . .
C13 C 0.1293(2) 0.52012(19) 0.4774(2) 0.0344(8) Uani 1 1 d . . . . .
H13 H 0.127433 0.559641 0.497189 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1619(2) 0.4726(2) 0.5102(2) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.182879 0.479890 0.551901 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1640(2) 0.41453(19) 0.4826(2) 0.0331(8) Uani 1 1 d . . . . .
H15 H 0.185403 0.381923 0.506118 0.040 Uiso 1 1 calc R U . . .
C16 C 0.13501(19) 0.40314(17) 0.42061(18) 0.0256(7) Uani 1 1 d . . . . .
C17 C 0.0635(2) 0.56412(17) 0.3804(2) 0.0322(8) Uani 1 1 d . . . . .
H17 H 0.030785 0.545903 0.347800 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0225(3) 0.6044(2) 0.4271(3) 0.0525(13) Uani 1 1 d . . . . .
H18A H 0.053661 0.626274 0.457034 0.079 Uiso 1 1 calc R U . . .
H18B H -0.008254 0.578542 0.452785 0.079 Uiso 1 1 calc R U . . .
H18C H -0.004135 0.634278 0.401508 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1141(3) 0.6028(2) 0.3421(3) 0.0583(15) Uani 1 1 d . . . . .
H19A H 0.089314 0.633156 0.315366 0.087 Uiso 1 1 calc R U . . .
H19B H 0.140766 0.576138 0.313345 0.087 Uiso 1 1 calc R U . . .
H19C H 0.144653 0.624147 0.373014 0.087 Uiso 1 1 calc R U . . .
C20 C 0.1364(2) 0.33853(17) 0.3924(2) 0.0301(8) Uani 1 1 d . . . . .
H20 H 0.131851 0.341995 0.343393 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0757(2) 0.30132(19) 0.4171(3) 0.0426(10) Uani 1 1 d . . . . .
H21A H 0.077248 0.299471 0.465312 0.064 Uiso 1 1 calc R U . . .
H21B H 0.077652 0.259552 0.399094 0.064 Uiso 1 1 calc R U . . .
H21C H 0.033233 0.321134 0.402690 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2029(2) 0.3040(2) 0.4076(2) 0.0399(10) Uani 1 1 d . . . . .
H22A H 0.241735 0.331331 0.400276 0.060 Uiso 1 1 calc R U . . .
H22B H 0.206370 0.268078 0.378605 0.060 Uiso 1 1 calc R U . . .
H22C H 0.203071 0.290376 0.453624 0.060 Uiso 1 1 calc R U . . .
C23 C 0.10436(17) 0.45253(16) 0.10782(17) 0.0220(7) Uani 1 1 d . . . . .
C24 C 0.11054(18) 0.51215(16) 0.08152(18) 0.0240(7) Uani 1 1 d . . . . .
C25 C 0.1424(2) 0.51931(18) 0.02103(19) 0.0309(8) Uani 1 1 d . . . . .
H25 H 0.147288 0.559388 0.003080 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1668(2) 0.4696(2) -0.0133(2) 0.0335(8) Uani 1 1 d . . . . .
H26 H 0.188434 0.475489 -0.054430 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1598(2) 0.41099(19) 0.01224(19) 0.0314(8) Uani 1 1 d . . . . .
H27 H 0.176326 0.376849 -0.012019 0.038 Uiso 1 1 calc R U . . .
C28 C 0.12913(18) 0.40106(16) 0.07262(18) 0.0250(7) Uani 1 1 d . . . . .
C29 C 0.0828(2) 0.56842(16) 0.1165(2) 0.0292(8) Uani 1 1 d . . . . .
H29 H 0.056338 0.553983 0.155318 0.035 Uiso 1 1 calc R U . . .
C30 C 0.0344(2) 0.6050(2) 0.0715(2) 0.0400(10) Uani 1 1 d . . . . .
H30A H 0.013703 0.638503 0.096651 0.060 Uiso 1 1 calc R U . . .
H30B H -0.001364 0.577753 0.054450 0.060 Uiso 1 1 calc R U . . .
H30C H 0.059991 0.622261 0.034649 0.060 Uiso 1 1 calc R U . . .
C31 C 0.1407(2) 0.60990(18) 0.1420(2) 0.0380(9) Uani 1 1 d . . . . .
H31A H 0.167734 0.624354 0.104815 0.057 Uiso 1 1 calc R U . . .
H31B H 0.169889 0.586524 0.172421 0.057 Uiso 1 1 calc R U . . .
H31C H 0.121344 0.645295 0.165119 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1198(2) 0.33614(17) 0.0986(2) 0.0325(8) Uani 1 1 d . . . . .
H32 H 0.120433 0.338057 0.147849 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0519(2) 0.3094(2) 0.0768(3) 0.0462(11) Uani 1 1 d . . . . .
H33A H 0.014934 0.335855 0.092271 0.069 Uiso 1 1 calc R U . . .
H33B H 0.046658 0.268115 0.095353 0.069 Uiso 1 1 calc R U . . .
H33C H 0.050092 0.307047 0.028578 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1771(3) 0.2924(2) 0.0771(3) 0.0471(11) Uani 1 1 d . . . . .
H34A H 0.172418 0.283759 0.029928 0.071 Uiso 1 1 calc R U . . .
H34B H 0.174036 0.253805 0.101931 0.071 Uiso 1 1 calc R U . . .
H34C H 0.221416 0.311656 0.085902 0.071 Uiso 1 1 calc R U . . .
C35 C 0.54261(18) 0.46928(17) 0.37767(18) 0.0264(7) Uani 1 1 d . . . . .
H35A H 0.518441 0.489840 0.413454 0.040 Uiso 1 1 calc R U . . .
H35B H 0.582319 0.493862 0.365386 0.040 Uiso 1 1 calc R U . . .
H35C H 0.557626 0.428510 0.392387 0.040 Uiso 1 1 calc R U . . .
C36 C 0.49539(17) 0.46255(14) 0.31863(17) 0.0204(6) Uani 1 1 d . . . . .
C37 C 0.52642(16) 0.46660(15) 0.25658(18) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.573626 0.476136 0.257844 0.027 Uiso 1 1 calc R U . . .
C38 C 0.49866(17) 0.45880(15) 0.19339(18) 0.0221(7) Uani 1 1 d . . . . .
C39 C 0.54837(18) 0.46147(18) 0.13735(19) 0.0276(7) Uani 1 1 d . . . . .
H39A H 0.546105 0.423022 0.112241 0.041 Uiso 1 1 calc R U . . .
H39B H 0.594591 0.467097 0.155015 0.041 Uiso 1 1 calc R U . . .
H39C H 0.536708 0.496041 0.108375 0.041 Uiso 1 1 calc R U . . .
C40 C 0.40527(17) 0.44254(16) 0.39331(17) 0.0218(7) Uani 1 1 d . . . . .
C41 C 0.37338(18) 0.49075(17) 0.42725(18) 0.0252(7) Uani 1 1 d . . . . .
C42 C 0.3468(2) 0.4783(2) 0.48895(19) 0.0317(8) Uani 1 1 d . . . . .
H42 H 0.324812 0.510300 0.512364 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3514(2) 0.4208(2) 0.5172(2) 0.0347(9) Uani 1 1 d . . . . .
H43 H 0.332301 0.413317 0.559210 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3841(2) 0.37385(19) 0.4837(2) 0.0338(9) Uani 1 1 d . . . . .
H44 H 0.387788 0.334414 0.503613 0.041 Uiso 1 1 calc R U . . .
C45 C 0.41163(19) 0.38336(17) 0.42171(19) 0.0267(7) Uani 1 1 d . . . . .
C46 C 0.3700(2) 0.55566(17) 0.40027(19) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.381835 0.554188 0.352517 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4221(2) 0.59676(19) 0.4356(2) 0.0407(10) Uani 1 1 d . . . . .
H47A H 0.412331 0.597795 0.482781 0.061 Uiso 1 1 calc R U . . .
H47B H 0.419467 0.638518 0.417562 0.061 Uiso 1 1 calc R U . . .
H47C H 0.467999 0.580277 0.428955 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2992(2) 0.5843(2) 0.4062(2) 0.0405(10) Uani 1 1 d . . . . .
H48A H 0.264952 0.555683 0.388689 0.061 Uiso 1 1 calc R U . . .
H48B H 0.297428 0.622768 0.381051 0.061 Uiso 1 1 calc R U . . .
H48C H 0.289805 0.592844 0.452608 0.061 Uiso 1 1 calc R U . . .
C49 C 0.4473(2) 0.33096(17) 0.3860(2) 0.0322(8) Uani 1 1 d . . . . .
H49 H 0.483851 0.349725 0.358683 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4817(2) 0.2853(2) 0.4330(3) 0.0418(10) Uani 1 1 d . . . . .
H50A H 0.511157 0.307600 0.464083 0.063 Uiso 1 1 calc R U . . .
H50B H 0.509228 0.256261 0.407614 0.063 Uiso 1 1 calc R U . . .
H50C H 0.446933 0.262659 0.457299 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3990(3) 0.2972(2) 0.3391(3) 0.0489(12) Uani 1 1 d . . . . .
H51A H 0.362389 0.277963 0.364272 0.073 Uiso 1 1 calc R U . . .
H51B H 0.424142 0.265420 0.315287 0.073 Uiso 1 1 calc R U . . .
H51C H 0.379306 0.326494 0.307500 0.073 Uiso 1 1 calc R U . . .
C52 C 0.40925(17) 0.44076(16) 0.11360(18) 0.0235(7) Uani 1 1 d . . . . .
C53 C 0.39120(18) 0.49179(18) 0.07471(18) 0.0256(7) Uani 1 1 d . . . . .
C54 C 0.3594(2) 0.4809(2) 0.0135(2) 0.0329(8) Uani 1 1 d . . . . .
H54 H 0.345419 0.514786 -0.012980 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3480(2) 0.4217(2) -0.0089(2) 0.0374(9) Uani 1 1 d . . . . .
H55 H 0.325570 0.415093 -0.050039 0.045 Uiso 1 1 calc R U . . .
C56 C 0.3691(2) 0.3723(2) 0.0283(2) 0.0376(9) Uani 1 1 d . . . . .
H56 H 0.362426 0.331821 0.011756 0.045 Uiso 1 1 calc R U . . .
C57 C 0.4001(2) 0.38009(18) 0.0896(2) 0.0322(8) Uani 1 1 d . . . . .
C58 C 0.40742(19) 0.55754(17) 0.09537(19) 0.0274(7) Uani 1 1 d . . . . .
H58 H 0.434193 0.555846 0.137519 0.033 Uiso 1 1 calc R U . . .
C59 C 0.3435(2) 0.5961(2) 0.1074(3) 0.0400(10) Uani 1 1 d . . . . .
H59A H 0.312878 0.593019 0.069146 0.060 Uiso 1 1 calc R U . . .
H59B H 0.356545 0.639185 0.114161 0.060 Uiso 1 1 calc R U . . .
H59C H 0.320332 0.580828 0.146629 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4514(2) 0.58931(19) 0.0437(2) 0.0335(8) Uani 1 1 d . . . . .
H60A H 0.492992 0.565282 0.036857 0.050 Uiso 1 1 calc R U . . .
H60B H 0.463616 0.630645 0.059007 0.050 Uiso 1 1 calc R U . . .
H60C H 0.425893 0.592328 0.002053 0.050 Uiso 1 1 calc R U . . .
C61 C 0.4292(5) 0.3248(4) 0.1266(5) 0.038(2) Uani 0.827(15) 1 d . U P E 1
H61 H 0.455513 0.340205 0.165661 0.046 Uiso 0.827(15) 1 calc R U P E 1
C62 C 0.4774(3) 0.2866(3) 0.0841(4) 0.0493(19) Uani 0.827(15) 1 d . U P E 1
H62A H 0.500032 0.255421 0.111475 0.074 Uiso 0.827(15) 1 calc R U P E 1
H62B H 0.511709 0.313577 0.064633 0.074 Uiso 0.827(15) 1 calc R U P E 1
H62C H 0.451286 0.266260 0.048858 0.074 Uiso 0.827(15) 1 calc R U P E 1
C63 C 0.3714(5) 0.2821(4) 0.1517(5) 0.052(2) Uani 0.827(15) 1 d . U P E 1
H63A H 0.345133 0.266192 0.114055 0.078 Uiso 0.827(15) 1 calc R U P E 1
H63B H 0.341205 0.305535 0.180523 0.078 Uiso 0.827(15) 1 calc R U P E 1
H63C H 0.391311 0.247661 0.176394 0.078 Uiso 0.827(15) 1 calc R U P E 1
C61A C 0.406(2) 0.326(3) 0.136(3) 0.041(7) Uani 0.173(15) 1 d . U P E 2
H61A H 0.396402 0.340414 0.181183 0.049 Uiso 0.173(15) 1 calc R U P E 2
C62A C 0.4780(17) 0.3068(15) 0.133(2) 0.054(7) Uani 0.173(15) 1 d . U P E 2
H62D H 0.489928 0.296616 0.087815 0.081 Uiso 0.173(15) 1 calc R U P E 2
H62E H 0.484844 0.270693 0.161371 0.081 Uiso 0.173(15) 1 calc R U P E 2
H62F H 0.506947 0.340552 0.149055 0.081 Uiso 0.173(15) 1 calc R U P E 2
C63A C 0.365(3) 0.275(2) 0.123(3) 0.057(8) Uani 0.173(15) 1 d . U P E 2
H63D H 0.317980 0.288465 0.115356 0.086 Uiso 0.173(15) 1 calc R U P E 2
H63E H 0.367065 0.246704 0.160138 0.086 Uiso 0.173(15) 1 calc R U P E 2
H63F H 0.381323 0.253884 0.083062 0.086 Uiso 0.173(15) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.728(3) . ?
Al1 O2 1.730(3) . ?
Al1 O3 1.727(3) . ?
Al1 O4 1.723(3) . ?
F1 C65 1.323(5) . ?
F2 C65 1.334(5) . ?
F3 C65 1.338(4) . ?
F4 C66 1.324(4) . ?
F5 C66 1.336(4) . ?
F6 C66 1.340(5) . ?
F7 C67 1.328(5) . ?
F8 C67 1.327(5) . ?
F9 C67 1.345(4) . ?
F10 C69 1.341(5) . ?
F11 C69 1.333(5) . ?
F12 C69 1.326(5) . ?
F13 C70 1.333(5) . ?
F14 C70 1.332(5) . ?
F15 C70 1.331(5) . ?
F16 C71 1.336(5) . ?
F17 C71 1.331(5) . ?
F18 C71 1.328(5) . ?
O1 C64 1.345(4) . ?
O2 C68 1.333(5) . ?
O3 C72 1.346(4) . ?
O4 C76 1.348(4) . ?
C64 C65 1.547(5) . ?
C64 C66 1.563(5) . ?
C64 C67 1.560(5) . ?
C68 C69 1.556(5) . ?
C68 C70 1.559(5) . ?
C68 C71 1.562(5) . ?
C72 C73 1.556(5) . ?
C72 C74 1.556(5) . ?
C72 C75 1.563(5) . ?
C73 F19 1.341(6) . ?
C73 F20 1.326(6) . ?
C73 F21 1.334(6) . ?
C73 F19A 1.320(10) . ?
C73 F20A 1.331(11) . ?
C73 F21A 1.346(11) . ?
C74 F22 1.343(6) . ?
C74 F23 1.335(7) . ?
C74 F24 1.318(7) . ?
C74 F22A 1.310(10) . ?
C74 F23A 1.327(13) . ?
C74 F24A 1.357(12) . ?
C75 F25 1.354(6) . ?
C75 F26 1.320(6) . ?
C75 F27 1.328(5) . ?
C75 F25A 1.273(11) . ?
C75 F26A 1.338(12) . ?
C75 F27A 1.350(10) . ?
C76 C77 1.566(6) . ?
C76 C78 1.555(5) . ?
C76 C79 1.534(6) . ?
C76 C77A 1.545(15) . ?
C76 C78A 1.531(16) . ?
C76 C79A 1.566(15) . ?
F28 C77 1.325(6) . ?
F29 C77 1.319(7) . ?
F30 C77 1.334(5) . ?
F31 C78 1.315(6) . ?
F32 C78 1.331(6) . ?
F33 C78 1.338(5) . ?
F34 C79 1.346(5) . ?
F35 C79 1.312(6) . ?
F36 C79 1.322(7) . ?
F28A C77A 1.325(14) . ?
F29A C77A 1.322(14) . ?
F30A C77A 1.330(14) . ?
F31A C78A 1.320(14) . ?
F32A C78A 1.318(14) . ?
F33A C78A 1.313(14) . ?
F34A C79A 1.332(14) . ?
F35A C79A 1.333(14) . ?
F36A C79A 1.335(14) . ?
Mg1 N1 1.990(3) . ?
Mg1 N2 1.990(3) . ?
Mg1 C1 2.476(4) . ?
Mg1 C2 2.478(4) . ?
Mg1 C3 2.443(3) . ?
Mg1 C4 2.424(4) . ?
Mg1 C5 2.441(4) . ?
Mg2 N3 1.998(3) . ?
Mg2 N4 1.984(3) . ?
Mg2 C1 2.515(4) . ?
Mg2 C2 2.496(4) . ?
Mg2 C3 2.424(4) . ?
Mg2 C4 2.409(4) . ?
Mg2 C5 2.459(4) . ?
N1 C7 1.335(5) . ?
N1 C11 1.438(5) . ?
N2 C9 1.333(5) . ?
N2 C23 1.437(5) . ?
N3 C36 1.337(5) . ?
N3 C40 1.441(5) . ?
N4 C38 1.338(5) . ?
N4 C52 1.442(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(6) . ?
C1 C5 1.415(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.511(5) . ?
C7 C8 1.407(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(5) . ?
C9 C10 1.519(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.414(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.395(6) . ?
C12 C17 1.523(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(5) . ?
C16 C20 1.518(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(6) . ?
C17 C19 1.522(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.531(6) . ?
C20 C22 1.535(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.408(5) . ?
C23 C28 1.417(5) . ?
C24 C25 1.393(5) . ?
C24 C29 1.518(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(6) . ?
C28 C32 1.519(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.534(6) . ?
C29 C31 1.536(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.518(6) . ?
C32 C34 1.541(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.514(5) . ?
C36 C37 1.408(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(5) . ?
C38 C39 1.508(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.406(5) . ?
C40 C45 1.415(5) . ?
C41 C42 1.389(5) . ?
C41 C46 1.515(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(6) . ?
C45 C49 1.525(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.531(6) . ?
C46 C48 1.530(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.530(5) . ?
C49 C51 1.526(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.405(5) . ?
C52 C57 1.417(5) . ?
C53 C54 1.406(5) . ?
C53 C58 1.523(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(6) . ?
C57 C61 1.526(10) . ?
C57 C61A 1.51(6) . ?
C58 H58 1.0000 . ?
C58 C59 1.531(5) . ?
C58 C60 1.532(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.533(10) . ?
C61 C63 1.558(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61A H61A 1.0000 . ?
C61A C62A 1.47(4) . ?
C61A C63A 1.39(7) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 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
O1 Al1 O2 106.62(13) . . ?
O3 Al1 O1 107.73(13) . . ?
O3 Al1 O2 113.20(13) . . ?
O4 Al1 O1 113.39(13) . . ?
O4 Al1 O2 107.68(13) . . ?
O4 Al1 O3 108.33(13) . . ?
C64 O1 Al1 147.8(2) . . ?
C68 O2 Al1 147.9(2) . . ?
C72 O3 Al1 146.9(2) . . ?
C76 O4 Al1 147.8(3) . . ?
O1 C64 C65 111.0(3) . . ?
O1 C64 C66 106.9(3) . . ?
O1 C64 C67 111.8(3) . . ?
C65 C64 C66 109.2(3) . . ?
C65 C64 C67 109.0(3) . . ?
C67 C64 C66 108.8(3) . . ?
F1 C65 F2 107.4(3) . . ?
F1 C65 F3 108.2(3) . . ?
F1 C65 C64 110.6(3) . . ?
F2 C65 F3 107.0(3) . . ?
F2 C65 C64 110.9(3) . . ?
F3 C65 C64 112.4(3) . . ?
F4 C66 F5 107.4(3) . . ?
F4 C66 F6 107.3(3) . . ?
F4 C66 C64 110.8(3) . . ?
F5 C66 F6 107.5(3) . . ?
F5 C66 C64 113.1(3) . . ?
F6 C66 C64 110.6(3) . . ?
F7 C67 F9 107.9(3) . . ?
F7 C67 C64 110.8(3) . . ?
F8 C67 F7 107.4(3) . . ?
F8 C67 F9 107.1(3) . . ?
F8 C67 C64 111.2(3) . . ?
F9 C67 C64 112.3(3) . . ?
O2 C68 C69 107.5(3) . . ?
O2 C68 C70 111.9(3) . . ?
O2 C68 C71 111.2(3) . . ?
C69 C68 C70 109.0(3) . . ?
C69 C68 C71 108.5(3) . . ?
C70 C68 C71 108.8(3) . . ?
F10 C69 C68 112.7(3) . . ?
F11 C69 F10 106.8(3) . . ?
F11 C69 C68 111.7(3) . . ?
F12 C69 F10 107.1(3) . . ?
F12 C69 F11 107.3(3) . . ?
F12 C69 C68 111.0(3) . . ?
F13 C70 C68 110.7(3) . . ?
F14 C70 F13 107.7(3) . . ?
F14 C70 C68 109.6(3) . . ?
F15 C70 F13 107.3(3) . . ?
F15 C70 F14 107.9(3) . . ?
F15 C70 C68 113.4(3) . . ?
F16 C71 C68 112.1(3) . . ?
F17 C71 F16 107.3(3) . . ?
F17 C71 C68 111.1(3) . . ?
F18 C71 F16 107.8(4) . . ?
F18 C71 F17 107.6(3) . . ?
F18 C71 C68 110.8(3) . . ?
O3 C72 C73 109.9(3) . . ?
O3 C72 C74 107.9(3) . . ?
O3 C72 C75 112.0(3) . . ?
C73 C72 C75 109.0(3) . . ?
C74 C72 C73 109.2(3) . . ?
C74 C72 C75 108.8(3) . . ?
F19 C73 C72 110.3(3) . . ?
F20 C73 C72 110.9(4) . . ?
F20 C73 F19 107.3(5) . . ?
F20 C73 F21 108.3(4) . . ?
F21 C73 C72 111.9(4) . . ?
F21 C73 F19 108.0(5) . . ?
F19A C73 C72 111.2(7) . . ?
F19A C73 F20A 110.4(10) . . ?
F19A C73 F21A 106.9(10) . . ?
F20A C73 C72 111.4(8) . . ?
F20A C73 F21A 103.9(10) . . ?
F21A C73 C72 112.7(7) . . ?
F22 C74 C72 109.1(4) . . ?
F23 C74 C72 111.2(6) . . ?
F23 C74 F22 107.2(5) . . ?
F24 C74 C72 111.7(4) . . ?
F24 C74 F22 108.2(4) . . ?
F24 C74 F23 109.3(6) . . ?
F22A C74 C72 113.8(6) . . ?
F22A C74 F23A 109.5(12) . . ?
F22A C74 F24A 102.7(10) . . ?
F23A C74 C72 116.7(12) . . ?
F23A C74 F24A 104.5(13) . . ?
F24A C74 C72 108.3(9) . . ?
F25 C75 C72 110.0(4) . . ?
F26 C75 C72 114.8(4) . . ?
F26 C75 F25 106.5(4) . . ?
F26 C75 F27 108.9(4) . . ?
F27 C75 C72 110.5(3) . . ?
F27 C75 F25 105.6(4) . . ?
F25A C75 C72 112.4(7) . . ?
F25A C75 F26A 110.7(12) . . ?
F25A C75 F27A 112.3(10) . . ?
F26A C75 C72 109.2(10) . . ?
F26A C75 F27A 105.5(10) . . ?
F27A C75 C72 106.4(6) . . ?
O4 C76 C77 107.3(3) . . ?
O4 C76 C78 111.0(3) . . ?
O4 C76 C79 111.8(3) . . ?
O4 C76 C77A 111.1(9) . . ?
O4 C76 C78A 110.1(12) . . ?
O4 C76 C79A 108.4(10) . . ?
C78 C76 C77 108.1(3) . . ?
C79 C76 C77 109.1(4) . . ?
C79 C76 C78 109.5(4) . . ?
C77A C76 C79A 98.2(16) . . ?
C78A C76 C77A 119.4(16) . . ?
C78A C76 C79A 108.6(17) . . ?
F28 C77 C76 110.8(4) . . ?
F28 C77 F30 107.7(4) . . ?
F29 C77 C76 111.1(4) . . ?
F29 C77 F28 106.8(5) . . ?
F29 C77 F30 107.3(4) . . ?
F30 C77 C76 112.8(4) . . ?
F31 C78 C76 110.2(4) . . ?
F31 C78 F32 106.7(5) . . ?
F31 C78 F33 109.0(4) . . ?
F32 C78 C76 110.9(4) . . ?
F32 C78 F33 107.3(4) . . ?
F33 C78 C76 112.7(4) . . ?
F34 C79 C76 112.3(4) . . ?
F35 C79 C76 111.0(4) . . ?
F35 C79 F34 108.2(5) . . ?
F35 C79 F36 105.4(5) . . ?
F36 C79 C76 110.9(5) . . ?
F36 C79 F34 108.8(5) . . ?
F28A C77A C76 108(2) . . ?
F28A C77A F30A 106(3) . . ?
F29A C77A C76 122(3) . . ?
F29A C77A F28A 104.9(18) . . ?
F29A C77A F30A 103.6(17) . . ?
F30A C77A C76 111.3(19) . . ?
F31A C78A C76 122(3) . . ?
F32A C78A C76 105(3) . . ?
F32A C78A F31A 104.8(17) . . ?
F33A C78A C76 112(3) . . ?
F33A C78A F31A 105.4(17) . . ?
F33A C78A F32A 105.9(17) . . ?
F34A C79A C76 119(2) . . ?
F34A C79A F35A 103.4(16) . . ?
F34A C79A F36A 102.4(16) . . ?
F35A C79A C76 117(3) . . ?
F35A C79A F36A 101.9(16) . . ?
F36A C79A C76 111(3) . . ?
N1 Mg1 C1 151.41(14) . . ?
N1 Mg1 C2 153.35(14) . . ?
N1 Mg1 C3 119.98(13) . . ?
N1 Mg1 C4 103.17(13) . . ?
N1 Mg1 C5 118.28(14) . . ?
N2 Mg1 N1 97.24(12) . . ?
N2 Mg1 C1 106.16(13) . . ?
N2 Mg1 C2 103.19(13) . . ?
N2 Mg1 C3 128.84(13) . . ?
N2 Mg1 C4 159.10(14) . . ?
N2 Mg1 C5 135.19(14) . . ?
C1 Mg1 C2 32.80(13) . . ?
C3 Mg1 C1 55.23(12) . . ?
C3 Mg1 C2 33.44(13) . . ?
C4 Mg1 C1 55.96(13) . . ?
C4 Mg1 C2 55.99(12) . . ?
C4 Mg1 C3 34.03(12) . . ?
C4 Mg1 C5 34.04(13) . . ?
C5 Mg1 C1 33.43(14) . . ?
C5 Mg1 C2 55.27(13) . . ?
C5 Mg1 C3 55.88(12) . . ?
N3 Mg2 C1 151.35(14) . . ?
N3 Mg2 C2 152.64(14) . . ?
N3 Mg2 C3 119.29(14) . . ?
N3 Mg2 C4 102.70(13) . . ?
N3 Mg2 C5 118.51(14) . . ?
N4 Mg2 N3 96.81(13) . . ?
N4 Mg2 C1 106.79(13) . . ?
N4 Mg2 C2 104.57(13) . . ?
N4 Mg2 C3 130.40(14) . . ?
N4 Mg2 C4 160.26(14) . . ?
N4 Mg2 C5 134.75(14) . . ?
C2 Mg2 C1 32.41(13) . . ?
C3 Mg2 C1 54.97(12) . . ?
C3 Mg2 C2 33.42(13) . . ?
C3 Mg2 C5 55.90(12) . . ?
C4 Mg2 C1 55.62(13) . . ?
C4 Mg2 C2 55.93(12) . . ?
C4 Mg2 C3 34.29(13) . . ?
C4 Mg2 C5 34.00(13) . . ?
C5 Mg2 C1 33.02(14) . . ?
C5 Mg2 C2 54.83(12) . . ?
C7 N1 Mg1 121.7(2) . . ?
C7 N1 C11 119.3(3) . . ?
C11 N1 Mg1 118.9(2) . . ?
C9 N2 Mg1 122.0(2) . . ?
C9 N2 C23 120.0(3) . . ?
C23 N2 Mg1 117.8(2) . . ?
C36 N3 Mg2 121.9(2) . . ?
C36 N3 C40 118.1(3) . . ?
C40 N3 Mg2 119.9(2) . . ?
C38 N4 Mg2 122.2(2) . . ?
C38 N4 C52 120.0(3) . . ?
C52 N4 Mg2 117.8(2) . . ?
Mg1 C1 Mg2 117.99(15) . . ?
Mg1 C1 H1 120.4 . . ?
Mg2 C1 H1 121.6 . . ?
C2 C1 Mg1 73.7(2) . . ?
C2 C1 Mg2 73.0(2) . . ?
C2 C1 H1 125.8 . . ?
C2 C1 C5 108.4(3) . . ?
C5 C1 Mg1 71.9(2) . . ?
C5 C1 Mg2 71.3(2) . . ?
C5 C1 H1 125.8 . . ?
Mg1 C2 Mg2 118.70(15) . . ?
Mg1 C2 H2 120.4 . . ?
Mg2 C2 H2 120.8 . . ?
C1 C2 Mg1 73.5(2) . . ?
C1 C2 Mg2 74.6(2) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.2(3) . . ?
C3 C2 Mg1 72.0(2) . . ?
C3 C2 Mg2 70.5(2) . . ?
C3 C2 H2 125.9 . . ?
Mg1 C3 H3 119.1 . . ?
Mg2 C3 Mg1 123.08(15) . . ?
Mg2 C3 H3 117.7 . . ?
C2 C3 Mg1 74.6(2) . . ?
C2 C3 Mg2 76.1(2) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.2(3) . . ?
C4 C3 Mg1 72.2(2) . . ?
C4 C3 Mg2 72.3(2) . . ?
C4 C3 H3 125.9 . . ?
Mg1 C4 H4 118.2 . . ?
Mg2 C4 Mg1 124.58(16) . . ?
Mg2 C4 H4 117.3 . . ?
C3 C4 Mg1 73.7(2) . . ?
C3 C4 Mg2 73.4(2) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 Mg1 73.6(2) . . ?
C5 C4 Mg2 74.9(2) . . ?
C5 C4 C3 106.9(3) . . ?
C5 C4 H4 126.5 . . ?
Mg1 C5 Mg2 121.65(15) . . ?
Mg1 C5 H5 119.0 . . ?
Mg2 C5 H5 119.2 . . ?
C1 C5 Mg1 74.7(2) . . ?
C1 C5 Mg2 75.7(2) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Mg1 72.3(2) . . ?
C4 C5 Mg2 71.1(2) . . ?
C4 C5 H5 125.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N1 C7 C6 120.4(3) . . ?
N1 C7 C8 124.3(3) . . ?
C8 C7 C6 115.2(3) . . ?
C7 C8 H8 115.0 . . ?
C7 C8 C9 130.0(3) . . ?
C9 C8 H8 115.0 . . ?
N2 C9 C8 124.2(3) . . ?
N2 C9 C10 120.3(3) . . ?
C8 C9 C10 115.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 119.6(3) . . ?
C16 C11 N1 119.6(3) . . ?
C16 C11 C12 120.7(3) . . ?
C11 C12 C17 121.5(3) . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 C17 120.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C20 121.6(3) . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 C20 119.7(3) . . ?
C12 C17 H17 107.4 . . ?
C12 C17 C18 112.8(4) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 C12 111.1(3) . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 110.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.7 . . ?
C16 C20 C21 110.3(3) . . ?
C16 C20 C22 113.3(3) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C22 109.8(3) . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 120.2(3) . . ?
C24 C23 C28 120.3(3) . . ?
C28 C23 N2 119.2(3) . . ?
C23 C24 C29 122.1(3) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C29 119.3(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C32 121.0(3) . . ?
C27 C28 C23 118.5(3) . . ?
C27 C28 C32 120.4(3) . . ?
C24 C29 H29 107.9 . . ?
C24 C29 C30 111.3(3) . . ?
C24 C29 C31 111.3(3) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C31 110.3(3) . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 108.0 . . ?
C28 C32 C34 112.6(4) . . ?
C33 C32 C28 111.3(3) . . ?
C33 C32 H32 108.0 . . ?
C33 C32 C34 108.9(4) . . ?
C34 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N3 C36 C35 120.2(3) . . ?
N3 C36 C37 124.0(3) . . ?
C37 C36 C35 115.8(3) . . ?
C36 C37 H37 114.9 . . ?
C38 C37 C36 130.1(3) . . ?
C38 C37 H37 114.9 . . ?
N4 C38 C37 124.4(3) . . ?
N4 C38 C39 119.6(3) . . ?
C37 C38 C39 116.0(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N3 120.0(3) . . ?
C41 C40 C45 121.1(3) . . ?
C45 C40 N3 118.8(3) . . ?
C40 C41 C46 122.4(3) . . ?
C42 C41 C40 118.0(3) . . ?
C42 C41 C46 119.5(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(4) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(4) . . ?
C45 C44 H44 119.3 . . ?
C40 C45 C49 121.7(3) . . ?
C44 C45 C40 118.1(4) . . ?
C44 C45 C49 120.3(3) . . ?
C41 C46 H46 108.1 . . ?
C41 C46 C47 110.4(3) . . ?
C41 C46 C48 112.8(4) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 109.2(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49 107.2 . . ?
C45 C49 C50 113.1(4) . . ?
C45 C49 C51 111.8(3) . . ?
C50 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C51 C49 C50 110.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N4 120.1(3) . . ?
C53 C52 C57 120.8(3) . . ?
C57 C52 N4 119.0(3) . . ?
C52 C53 C54 118.1(4) . . ?
C52 C53 C58 122.4(3) . . ?
C54 C53 C58 119.4(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.5(4) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C61 121.3(5) . . ?
C52 C57 C61A 121(2) . . ?
C56 C57 C52 118.3(4) . . ?
C56 C57 C61 120.1(5) . . ?
C56 C57 C61A 119(2) . . ?
C53 C58 H58 107.9 . . ?
C53 C58 C59 112.9(3) . . ?
C53 C58 C60 110.7(3) . . ?
C59 C58 H58 107.9 . . ?
C59 C58 C60 109.4(3) . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 108.2 . . ?
C57 C61 C62 112.4(7) . . ?
C57 C61 C63 111.1(6) . . ?
C62 C61 H61 108.2 . . ?
C62 C61 C63 108.6(7) . . ?
C63 C61 H61 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C61A H61A 108.1 . . ?
C62A C61A C57 106(3) . . ?
C62A C61A H61A 108.1 . . ?
C63A C61A C57 118(4) . . ?
C63A C61A H61A 108.1 . . ?
C63A C61A C62A 109(4) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 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
Al1 O1 C64 C65 -64.8(5) . . . . ?
Al1 O1 C64 C66 176.2(3) . . . . ?
Al1 O1 C64 C67 57.2(5) . . . . ?
Al1 O2 C68 C69 179.2(4) . . . . ?
Al1 O2 C68 C70 59.6(6) . . . . ?
Al1 O2 C68 C71 -62.2(6) . . . . ?
Al1 O3 C72 C73 -91.7(5) . . . . ?
Al1 O3 C72 C74 149.3(4) . . . . ?
Al1 O3 C72 C75 29.6(6) . . . . ?
Al1 O4 C76 C77 -178.1(4) . . . . ?
Al1 O4 C76 C78 64.1(6) . . . . ?
Al1 O4 C76 C79 -58.5(6) . . . . ?
Al1 O4 C76 C77A -119.4(14) . . . . ?
Al1 O4 C76 C78A 106.1(14) . . . . ?
Al1 O4 C76 C79A -12.6(13) . . . . ?
O1 Al1 O2 C68 163.6(4) . . . . ?
O1 Al1 O3 C72 39.0(5) . . . . ?
O1 Al1 O4 C76 81.7(5) . . . . ?
O1 C64 C65 F1 47.3(4) . . . . ?
O1 C64 C65 F2 -71.8(4) . . . . ?
O1 C64 C65 F3 168.4(3) . . . . ?
O1 C64 C66 F4 44.4(4) . . . . ?
O1 C64 C66 F5 165.0(3) . . . . ?
O1 C64 C66 F6 -74.4(4) . . . . ?
O1 C64 C67 F7 38.4(4) . . . . ?
O1 C64 C67 F8 -81.0(4) . . . . ?
O1 C64 C67 F9 159.1(3) . . . . ?
O2 Al1 O1 C64 -37.8(5) . . . . ?
O2 Al1 O3 C72 -78.7(5) . . . . ?
O2 Al1 O4 C76 -160.6(5) . . . . ?
O2 C68 C69 F10 -162.3(3) . . . . ?
O2 C68 C69 F11 77.5(4) . . . . ?
O2 C68 C69 F12 -42.1(4) . . . . ?
O2 C68 C70 F13 73.0(4) . . . . ?
O2 C68 C70 F14 -45.7(4) . . . . ?
O2 C68 C70 F15 -166.3(3) . . . . ?
O2 C68 C71 F16 -161.0(3) . . . . ?
O2 C68 C71 F17 78.9(4) . . . . ?
O2 C68 C71 F18 -40.6(4) . . . . ?
O3 Al1 O1 C64 -159.7(4) . . . . ?
O3 Al1 O2 C68 -78.1(5) . . . . ?
O3 Al1 O4 C76 -37.8(5) . . . . ?
O3 C72 C73 F19 46.5(6) . . . . ?
O3 C72 C73 F20 -72.2(6) . . . . ?
O3 C72 C73 F21 166.8(5) . . . . ?
O3 C72 C73 F19A 80.7(12) . . . . ?
O3 C72 C73 F20A -43.0(12) . . . . ?
O3 C72 C73 F21A -159.3(12) . . . . ?
O3 C72 C74 F22 -75.0(6) . . . . ?
O3 C72 C74 F23 167.0(7) . . . . ?
O3 C72 C74 F24 44.6(7) . . . . ?
O3 C72 C74 F22A -43.9(16) . . . . ?
O3 C72 C74 F23A -172.9(13) . . . . ?
O3 C72 C74 F24A 69.6(14) . . . . ?
O3 C72 C75 F25 -75.9(5) . . . . ?
O3 C72 C75 F26 164.0(5) . . . . ?
O3 C72 C75 F27 40.3(5) . . . . ?
O3 C72 C75 F25A -47.8(14) . . . . ?
O3 C72 C75 F26A -171.1(11) . . . . ?
O3 C72 C75 F27A 75.5(11) . . . . ?
O4 Al1 O1 C64 80.5(5) . . . . ?
O4 Al1 O2 C68 41.6(5) . . . . ?
O4 Al1 O3 C72 162.0(4) . . . . ?
O4 C76 C77 F28 42.5(5) . . . . ?
O4 C76 C77 F29 -76.1(5) . . . . ?
O4 C76 C77 F30 163.3(4) . . . . ?
O4 C76 C78 F31 38.3(5) . . . . ?
O4 C76 C78 F32 -79.5(5) . . . . ?
O4 C76 C78 F33 160.2(4) . . . . ?
O4 C76 C79 F34 165.3(4) . . . . ?
O4 C76 C79 F35 44.0(5) . . . . ?
O4 C76 C79 F36 -72.8(5) . . . . ?
O4 C76 C77A F28A -42(2) . . . . ?
O4 C76 C77A F29A 79(2) . . . . ?
O4 C76 C77A F30A -158(2) . . . . ?
O4 C76 C78A F31A -42(3) . . . . ?
O4 C76 C78A F32A 77(2) . . . . ?
O4 C76 C78A F33A -168.6(19) . . . . ?
O4 C76 C79A F34A -155.4(19) . . . . ?
O4 C76 C79A F35A -30(2) . . . . ?
O4 C76 C79A F36A 86.2(18) . . . . ?
C65 C64 C66 F4 -75.8(4) . . . . ?
C65 C64 C66 F5 44.8(4) . . . . ?
C65 C64 C66 F6 165.4(3) . . . . ?
C65 C64 C67 F7 161.5(3) . . . . ?
C65 C64 C67 F8 42.1(4) . . . . ?
C65 C64 C67 F9 -77.8(4) . . . . ?
C66 C64 C65 F1 165.0(3) . . . . ?
C66 C64 C65 F2 45.8(4) . . . . ?
C66 C64 C65 F3 -73.9(4) . . . . ?
C66 C64 C67 F7 -79.5(4) . . . . ?
C66 C64 C67 F8 161.2(3) . . . . ?
C66 C64 C67 F9 41.2(4) . . . . ?
C67 C64 C65 F1 -76.3(4) . . . . ?
C67 C64 C65 F2 164.6(3) . . . . ?
C67 C64 C65 F3 44.8(4) . . . . ?
C67 C64 C66 F4 165.3(3) . . . . ?
C67 C64 C66 F5 -74.1(4) . . . . ?
C67 C64 C66 F6 46.6(4) . . . . ?
C69 C68 C70 F13 -45.7(4) . . . . ?
C69 C68 C70 F14 -164.4(3) . . . . ?
C69 C68 C70 F15 75.0(4) . . . . ?
C69 C68 C71 F16 -43.0(5) . . . . ?
C69 C68 C71 F17 -163.1(3) . . . . ?
C69 C68 C71 F18 77.4(4) . . . . ?
C70 C68 C69 F10 -40.9(4) . . . . ?
C70 C68 C69 F11 -161.1(3) . . . . ?
C70 C68 C69 F12 79.3(4) . . . . ?
C70 C68 C71 F16 75.4(4) . . . . ?
C70 C68 C71 F17 -44.7(4) . . . . ?
C70 C68 C71 F18 -164.2(3) . . . . ?
C71 C68 C69 F10 77.4(4) . . . . ?
C71 C68 C69 F11 -42.8(4) . . . . ?
C71 C68 C69 F12 -162.4(3) . . . . ?
C71 C68 C70 F13 -163.8(3) . . . . ?
C71 C68 C70 F14 77.5(4) . . . . ?
C71 C68 C70 F15 -43.1(4) . . . . ?
C73 C72 C74 F22 165.6(5) . . . . ?
C73 C72 C74 F23 47.6(7) . . . . ?
C73 C72 C74 F24 -74.8(7) . . . . ?
C73 C72 C74 F22A -163.3(16) . . . . ?
C73 C72 C74 F23A 67.7(13) . . . . ?
C73 C72 C74 F24A -49.8(14) . . . . ?
C73 C72 C75 F25 45.9(5) . . . . ?
C73 C72 C75 F26 -74.2(5) . . . . ?
C73 C72 C75 F27 162.1(5) . . . . ?
C73 C72 C75 F25A 73.9(14) . . . . ?
C73 C72 C75 F26A -49.3(12) . . . . ?
C73 C72 C75 F27A -162.7(10) . . . . ?
C74 C72 C73 F19 164.7(5) . . . . ?
C74 C72 C73 F20 46.0(6) . . . . ?
C74 C72 C73 F21 -75.1(5) . . . . ?
C74 C72 C73 F19A -161.2(12) . . . . ?
C74 C72 C73 F20A 75.2(12) . . . . ?
C74 C72 C73 F21A -41.2(12) . . . . ?
C74 C72 C75 F25 164.9(4) . . . . ?
C74 C72 C75 F26 44.8(6) . . . . ?
C74 C72 C75 F27 -78.9(5) . . . . ?
C74 C72 C75 F25A -167.0(14) . . . . ?
C74 C72 C75 F26A 69.7(12) . . . . ?
C74 C72 C75 F27A -43.7(11) . . . . ?
C75 C72 C73 F19 -76.6(5) . . . . ?
C75 C72 C73 F20 164.7(5) . . . . ?
C75 C72 C73 F21 43.7(5) . . . . ?
C75 C72 C73 F19A -42.4(12) . . . . ?
C75 C72 C73 F20A -166.1(12) . . . . ?
C75 C72 C73 F21A 77.6(12) . . . . ?
C75 C72 C74 F22 46.8(6) . . . . ?
C75 C72 C74 F23 -71.2(7) . . . . ?
C75 C72 C74 F24 166.4(6) . . . . ?
C75 C72 C74 F22A 77.9(16) . . . . ?
C75 C72 C74 F23A -51.1(13) . . . . ?
C75 C72 C74 F24A -168.6(14) . . . . ?
C77 C76 C78 F31 -79.1(5) . . . . ?
C77 C76 C78 F32 163.1(4) . . . . ?
C77 C76 C78 F33 42.8(5) . . . . ?
C77 C76 C79 F34 -76.2(5) . . . . ?
C77 C76 C79 F35 162.6(4) . . . . ?
C77 C76 C79 F36 45.8(5) . . . . ?
C78 C76 C77 F28 162.3(4) . . . . ?
C78 C76 C77 F29 43.7(5) . . . . ?
C78 C76 C77 F30 -76.9(5) . . . . ?
C78 C76 C79 F34 41.9(6) . . . . ?
C78 C76 C79 F35 -79.3(5) . . . . ?
C78 C76 C79 F36 163.8(4) . . . . ?
C79 C76 C77 F28 -78.8(5) . . . . ?
C79 C76 C77 F29 162.7(4) . . . . ?
C79 C76 C77 F30 42.0(5) . . . . ?
C79 C76 C78 F31 162.2(4) . . . . ?
C79 C76 C78 F32 44.4(5) . . . . ?
C79 C76 C78 F33 -75.9(5) . . . . ?
C77A C76 C78A F31A -173(3) . . . . ?
C77A C76 C78A F32A -53(3) . . . . ?
C77A C76 C78A F33A 61(3) . . . . ?
C77A C76 C79A F34A -40(2) . . . . ?
C77A C76 C79A F35A 86(2) . . . . ?
C77A C76 C79A F36A -158.2(19) . . . . ?
C78A C76 C77A F28A 87(2) . . . . ?
C78A C76 C77A F29A -151(2) . . . . ?
C78A C76 C77A F30A -29(3) . . . . ?
C78A C76 C79A F34A 85(2) . . . . ?
C78A C76 C79A F35A -150(2) . . . . ?
C78A C76 C79A F36A -33(2) . . . . ?
C79A C76 C77A F28A -156(2) . . . . ?
C79A C76 C77A F29A -34(2) . . . . ?
C79A C76 C77A F30A 88(3) . . . . ?
C79A C76 C78A F31A 76(3) . . . . ?
C79A C76 C78A F32A -165(2) . . . . ?
C79A C76 C78A F33A -50(3) . . . . ?
Mg1 N1 C7 C6 177.1(2) . . . . ?
Mg1 N1 C7 C8 -4.0(4) . . . . ?
Mg1 N1 C11 C12 99.4(3) . . . . ?
Mg1 N1 C11 C16 -76.7(4) . . . . ?
Mg1 N2 C9 C8 -3.1(4) . . . . ?
Mg1 N2 C9 C10 175.4(2) . . . . ?
Mg1 N2 C23 C24 -91.2(3) . . . . ?
Mg1 N2 C23 C28 83.0(3) . . . . ?
Mg1 C1 C2 Mg2 126.94(12) . . . . ?
Mg1 C1 C2 C3 64.1(2) . . . . ?
Mg1 C1 C5 Mg2 -129.18(12) . . . . ?
Mg1 C1 C5 C4 -65.1(2) . . . . ?
Mg1 C2 C3 Mg2 130.64(12) . . . . ?
Mg1 C2 C3 C4 64.9(2) . . . . ?
Mg1 C3 C4 Mg2 134.73(13) . . . . ?
Mg1 C3 C4 C5 66.7(2) . . . . ?
Mg1 C4 C5 Mg2 133.76(13) . . . . ?
Mg1 C4 C5 C1 66.6(3) . . . . ?
Mg2 N3 C36 C35 177.1(2) . . . . ?
Mg2 N3 C36 C37 -4.5(4) . . . . ?
Mg2 N3 C40 C41 -81.3(4) . . . . ?
Mg2 N3 C40 C45 95.6(3) . . . . ?
Mg2 N4 C38 C37 0.9(5) . . . . ?
Mg2 N4 C38 C39 -179.0(2) . . . . ?
Mg2 N4 C52 C53 92.0(3) . . . . ?
Mg2 N4 C52 C57 -83.2(4) . . . . ?
Mg2 C1 C2 Mg1 -126.94(12) . . . . ?
Mg2 C1 C2 C3 -62.9(2) . . . . ?
Mg2 C1 C5 Mg1 129.18(12) . . . . ?
Mg2 C1 C5 C4 64.1(2) . . . . ?
Mg2 C2 C3 Mg1 -130.64(12) . . . . ?
Mg2 C2 C3 C4 -65.7(2) . . . . ?
Mg2 C3 C4 Mg1 -134.73(13) . . . . ?
Mg2 C3 C4 C5 -68.0(2) . . . . ?
Mg2 C4 C5 Mg1 -133.76(13) . . . . ?
Mg2 C4 C5 C1 -67.2(3) . . . . ?
N1 C7 C8 C9 -4.1(6) . . . . ?
N1 C11 C12 C13 -173.7(3) . . . . ?
N1 C11 C12 C17 5.5(5) . . . . ?
N1 C11 C16 C15 174.1(3) . . . . ?
N1 C11 C16 C20 -7.7(5) . . . . ?
N2 C23 C24 C25 173.1(3) . . . . ?
N2 C23 C24 C29 -7.7(5) . . . . ?
N2 C23 C28 C27 -173.8(3) . . . . ?
N2 C23 C28 C32 8.8(5) . . . . ?
N3 C36 C37 C38 -2.8(6) . . . . ?
N3 C40 C41 C42 175.3(3) . . . . ?
N3 C40 C41 C46 -7.5(5) . . . . ?
N3 C40 C45 C44 -175.5(3) . . . . ?
N3 C40 C45 C49 4.3(5) . . . . ?
N4 C52 C53 C54 -170.7(3) . . . . ?
N4 C52 C53 C58 11.8(5) . . . . ?
N4 C52 C57 C56 171.5(4) . . . . ?
N4 C52 C57 C61 -14.3(7) . . . . ?
N4 C52 C57 C61A 7.5(18) . . . . ?
C1 C2 C3 Mg1 -65.1(3) . . . . ?
C1 C2 C3 Mg2 65.5(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C5 Mg1 65.1(3) . . . . ?
C2 C1 C5 Mg2 -64.1(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C2 C3 C4 Mg1 -66.5(2) . . . . ?
C2 C3 C4 Mg2 68.2(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 Mg1 -66.8(2) . . . . ?
C3 C4 C5 Mg2 67.0(2) . . . . ?
C3 C4 C5 C1 -0.2(4) . . . . ?
C5 C1 C2 Mg1 -64.0(3) . . . . ?
C5 C1 C2 Mg2 63.0(3) . . . . ?
C5 C1 C2 C3 0.1(4) . . . . ?
C6 C7 C8 C9 174.9(3) . . . . ?
C7 N1 C11 C12 -76.6(4) . . . . ?
C7 N1 C11 C16 107.2(4) . . . . ?
C7 C8 C9 N2 8.2(5) . . . . ?
C7 C8 C9 C10 -170.4(3) . . . . ?
C9 N2 C23 C24 83.0(4) . . . . ?
C9 N2 C23 C28 -102.7(4) . . . . ?
C11 N1 C7 C6 -6.9(5) . . . . ?
C11 N1 C7 C8 172.0(3) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C11 C12 C17 C18 140.9(4) . . . . ?
C11 C12 C17 C19 -94.3(5) . . . . ?
C11 C16 C20 C21 -92.6(4) . . . . ?
C11 C16 C20 C22 143.7(4) . . . . ?
C12 C11 C16 C15 -1.9(5) . . . . ?
C12 C11 C16 C20 176.3(3) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C12 C17 C18 -39.9(5) . . . . ?
C13 C12 C17 C19 84.9(5) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C14 C15 C16 C11 -0.1(6) . . . . ?
C14 C15 C16 C20 -178.4(4) . . . . ?
C15 C16 C20 C21 85.6(4) . . . . ?
C15 C16 C20 C22 -38.1(5) . . . . ?
C16 C11 C12 C13 2.4(5) . . . . ?
C16 C11 C12 C17 -178.4(3) . . . . ?
C17 C12 C13 C14 179.9(4) . . . . ?
C23 N2 C9 C8 -177.1(3) . . . . ?
C23 N2 C9 C10 1.5(5) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 C24 C29 C30 -125.2(4) . . . . ?
C23 C24 C29 C31 111.3(4) . . . . ?
C23 C28 C32 C33 86.9(4) . . . . ?
C23 C28 C32 C34 -150.5(4) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C24 C23 C28 C32 -177.0(3) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C24 C29 C30 53.9(5) . . . . ?
C25 C24 C29 C31 -69.6(5) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C23 0.5(6) . . . . ?
C26 C27 C28 C32 177.9(4) . . . . ?
C27 C28 C32 C33 -90.5(5) . . . . ?
C27 C28 C32 C34 32.1(5) . . . . ?
C28 C23 C24 C25 -1.0(5) . . . . ?
C28 C23 C24 C29 178.1(3) . . . . ?
C29 C24 C25 C26 -178.4(4) . . . . ?
C35 C36 C37 C38 175.7(3) . . . . ?
C36 N3 C40 C41 100.6(4) . . . . ?
C36 N3 C40 C45 -82.5(4) . . . . ?
C36 C37 C38 N4 4.9(6) . . . . ?
C36 C37 C38 C39 -175.2(3) . . . . ?
C38 N4 C52 C53 -88.3(4) . . . . ?
C38 N4 C52 C57 96.4(4) . . . . ?
C40 N3 C36 C35 -4.9(4) . . . . ?
C40 N3 C36 C37 173.5(3) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C40 C41 C46 C47 -103.1(4) . . . . ?
C40 C41 C46 C48 134.4(4) . . . . ?
C40 C45 C49 C50 149.6(4) . . . . ?
C40 C45 C49 C51 -85.4(5) . . . . ?
C41 C40 C45 C44 1.3(5) . . . . ?
C41 C40 C45 C49 -178.8(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C41 C46 C47 74.1(5) . . . . ?
C42 C41 C46 C48 -48.4(5) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C40 -0.1(6) . . . . ?
C43 C44 C45 C49 -179.9(4) . . . . ?
C44 C45 C49 C50 -30.6(5) . . . . ?
C44 C45 C49 C51 94.4(5) . . . . ?
C45 C40 C41 C42 -1.5(5) . . . . ?
C45 C40 C41 C46 175.7(3) . . . . ?
C46 C41 C42 C43 -176.9(4) . . . . ?
C52 N4 C38 C37 -178.8(3) . . . . ?
C52 N4 C38 C39 1.4(5) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C52 C53 C58 C59 -115.6(4) . . . . ?
C52 C53 C58 C60 121.4(4) . . . . ?
C52 C57 C61 C62 -122.4(6) . . . . ?
C52 C57 C61 C63 115.7(7) . . . . ?
C52 C57 C61A C62A -91(4) . . . . ?
C52 C57 C61A C63A 147(4) . . . . ?
C53 C52 C57 C56 -3.7(6) . . . . ?
C53 C52 C57 C61 170.5(5) . . . . ?
C53 C52 C57 C61A -167.8(18) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C54 C53 C58 C59 66.9(5) . . . . ?
C54 C53 C58 C60 -56.1(5) . . . . ?
C54 C55 C56 C57 2.1(7) . . . . ?
C55 C56 C57 C52 0.4(6) . . . . ?
C55 C56 C57 C61 -173.9(5) . . . . ?
C55 C56 C57 C61A 164.6(19) . . . . ?
C56 C57 C61 C62 51.7(8) . . . . ?
C56 C57 C61 C63 -70.2(9) . . . . ?
C56 C57 C61A C62A 105(3) . . . . ?
C56 C57 C61A C63A -17(5) . . . . ?
C57 C52 C53 C54 4.5(5) . . . . ?
C57 C52 C53 C58 -173.0(3) . . . . ?
C58 C53 C54 C55 175.6(4) . . . . ?


_olex2_date_sample_data_collection 2020-03-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.820
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8784(9)
2 0.1216(9)

