#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:23:56 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128233.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_7128233
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         'C63 H53 B F20 Mg N2'
_chemical_formula_sum            'C63 H53 B F20 Mg N2'
_chemical_formula_weight         1253.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.935(3)
_cell_angle_beta                 98.421(3)
_cell_angle_gamma                115.012(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5647(6)
_cell_length_b                   13.9361(6)
_cell_length_c                   18.4496(4)
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.5320
_cell_measurement_theta_min      3.5500
_cell_volume                     2823.1(2)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.050
_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_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0402
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8529
_reflns_number_total             10978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01691a2.cif
_cod_data_source_block           hasj190614a
_cod_depositor_comments
'Adding full bibliography for 7128228--7128235.cif.'
_cod_database_code               7128233
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C63 H53 B F20 Mg N2'
_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   0.955
_shelx_estimated_absorpt_t_min   0.844
_reflns_odcompleteness_completeness 99.64
_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. 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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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
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
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_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_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) . . . . ?
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
