#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:23:56 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128228
loop_
_publ_author_name
'Thum, Katharina'
'Pahl, Jürgen'
'Eyselein, Jonathan'
'Elsen, Holger'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 Retro-Diels-Alder decomposition of norbornadiene mediated by a cationic
 magnesium complex.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5278
_journal_page_last               5281
_journal_paper_doi               10.1039/d1cc01691a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C60 H49 B F20 Mg N2'
_chemical_formula_sum            'C60 H49 B F20 Mg N2'
_chemical_formula_weight         1213.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.5682(4)
_cell_length_b                   14.32480(10)
_cell_length_c                   21.1084(2)
_cell_measurement_reflns_used    23790
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.4660
_cell_measurement_theta_min      3.9730
_cell_volume                     12117.00(19)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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_description       block
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.044
_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_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0393
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10887
_reflns_number_total             12062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01691a2.cif
_cod_data_source_block           hasj180903d
_cod_depositor_comments
'Adding full bibliography for 7128228--7128235.cif.'
_cod_database_code               7128228
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N Mg B F Cl'
_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.
;
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.777
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
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'
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 . . . . .
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'
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
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) . . ?
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_
_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
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 ?
