#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:05 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559818.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_1559818
loop_
_publ_author_name
'Friedrich, Alexander'
'Pahl, Jürgen'
'Eyselein, Jonathan'
'Langer, Jens'
'van Eikema Hommes, Nico'
'Görling, Andreas'
'Harder, Sjoerd'
_publ_section_title
;
 Magnesium-halobenzene bonding: mapping the halogen sigma-hole with a
 Lewis-acidic complex.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2410
_journal_page_last               2418
_journal_paper_doi               10.1039/d0sc06321e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C41 H58 Br Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H58 B Br F20 Mg N2'
_chemical_formula_weight         1362.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9937(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6127(3)
_cell_length_b                   17.9643(2)
_cell_length_c                   18.7424(3)
_cell_measurement_reflns_used    14433
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.2500
_cell_measurement_theta_min      3.4400
_cell_volume                     6106.32(16)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  31.00   1.00    1.00    --  -41.69  38.00 -30.00   90
  2  ω    -59.00  30.00   1.00    1.00    --  -41.69  38.00-150.00   89
  3  ω     39.00 129.00   1.00    5.00    --  105.04 -30.00 -30.00   90
  4  ω    146.00 172.00   1.00    5.00    --  105.04  15.00  60.00   26
  5  ω     74.00 177.00   1.00    5.00    --  105.04  77.00 120.00  103
  6  ω     66.00 143.00   1.00    5.00    --  105.04  15.00  60.00   77
  7  ω     34.00 129.00   1.00    5.00    --  105.04 -45.00 120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207596000
_diffrn_orient_matrix_UB_12      0.0619902000
_diffrn_orient_matrix_UB_13      0.0577645000
_diffrn_orient_matrix_UB_21      0.0794281000
_diffrn_orient_matrix_UB_22      0.0000916000
_diffrn_orient_matrix_UB_23      -0.0115206000
_diffrn_orient_matrix_UB_31      -0.0220183000
_diffrn_orient_matrix_UB_32      0.0591124000
_diffrn_orient_matrix_UB_33      -0.0604596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21763
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.194
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+3.0214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10944
_reflns_number_total             11715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06321e2.cif
_cod_data_source_block           hasj180510a
_cod_depositor_comments
;Adding full bibliography for 1559817--1559822.cif.

 Adding full bibliography for 1559817--1559822.cif.
;
_cod_original_cell_volume        6106.31(15)
_cod_database_code               1559818
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C65H58BBrF20MgN2
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27), C28(H28), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c),
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c)
;
_olex2_date_sample_data_collection 2018-05-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.80253(2) 0.40069(2) 0.68717(2) 0.02472(5) Uani 1 1 d . . . . .
Mg1 Mg 0.73780(3) 0.51823(3) 0.71651(3) 0.02587(12) Uani 1 1 d . . . . .
N1 N 0.71014(7) 0.59456(7) 0.64062(6) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.66997(6) 0.54482(6) 0.77843(6) 0.0157(2) Uani 1 1 d . . . . .
C1 C 0.63803(9) 0.71114(8) 0.58770(8) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.67572(11) 0.71145(9) 0.52266(9) 0.0321(4) Uani 1 1 d . . . . .
H2A H 0.728256 0.712400 0.540569 0.048 Uiso 1 1 calc R U . . .
H2B H 0.660469 0.754705 0.493038 0.048 Uiso 1 1 calc R U . . .
H2C H 0.661964 0.667454 0.493746 0.048 Uiso 1 1 calc R U . . .
C3 C 0.65858(12) 0.78546(9) 0.62864(10) 0.0343(4) Uani 1 1 d . . . . .
H3A H 0.633174 0.789386 0.667742 0.051 Uiso 1 1 calc R U . . .
H3B H 0.644524 0.826151 0.595217 0.051 Uiso 1 1 calc R U . . .
H3C H 0.710828 0.787026 0.648409 0.051 Uiso 1 1 calc R U . . .
C4 C 0.55428(10) 0.70905(11) 0.55555(10) 0.0359(4) Uani 1 1 d . . . . .
H4A H 0.541045 0.661894 0.532187 0.054 Uiso 1 1 calc R U . . .
H4B H 0.540981 0.748268 0.520247 0.054 Uiso 1 1 calc R U . . .
H4C H 0.528622 0.715699 0.594160 0.054 Uiso 1 1 calc R U . . .
C5 C 0.66005(8) 0.64663(8) 0.64376(7) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.62320(8) 0.64879(8) 0.70187(8) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.589774 0.687870 0.697960 0.023 Uiso 1 1 calc R U . . .
C7 C 0.62616(7) 0.60440(8) 0.76464(8) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.57245(8) 0.63002(8) 0.81266(8) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.58249(11) 0.71394(9) 0.82853(9) 0.0329(4) Uani 1 1 d . . . . .
H9A H 0.633154 0.723955 0.851175 0.049 Uiso 1 1 calc R U . . .
H9B H 0.551792 0.728959 0.860842 0.049 Uiso 1 1 calc R U . . .
H9C H 0.568797 0.741230 0.783478 0.049 Uiso 1 1 calc R U . . .
C10 C 0.49374(9) 0.61485(12) 0.76846(10) 0.0359(4) Uani 1 1 d . . . . .
H10A H 0.485197 0.642191 0.723325 0.054 Uiso 1 1 calc R U . . .
H10B H 0.458946 0.630311 0.796338 0.054 Uiso 1 1 calc R U . . .
H10C H 0.487894 0.562589 0.758102 0.054 Uiso 1 1 calc R U . . .
C11 C 0.58117(8) 0.59253(9) 0.88775(8) 0.0229(3) Uani 1 1 d . . . . .
H11A H 0.571699 0.540165 0.881160 0.034 Uiso 1 1 calc R U . . .
H11B H 0.546774 0.613979 0.913130 0.034 Uiso 1 1 calc R U . . .
H11C H 0.630499 0.600022 0.915905 0.034 Uiso 1 1 calc R U . . .
C12 C 0.74767(8) 0.57889(8) 0.58307(8) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.71314(8) 0.53204(8) 0.52497(8) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.75479(9) 0.50770(9) 0.47639(8) 0.0249(3) Uani 1 1 d . . . . .
H14 H 0.733143 0.476835 0.437668 0.030 Uiso 1 1 calc R U . . .
C15 C 0.82795(9) 0.52859(10) 0.48461(9) 0.0294(3) Uani 1 1 d . . . . .
H15 H 0.854756 0.511688 0.451524 0.035 Uiso 1 1 calc R U . . .
C16 C 0.86110(9) 0.57435(10) 0.54170(9) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.910111 0.588215 0.546599 0.032 Uiso 1 1 calc R U . . .
C17 C 0.82198(8) 0.60010(8) 0.59219(8) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.63293(8) 0.50854(8) 0.51590(8) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.607653 0.548045 0.536750 0.025 Uiso 1 1 calc R U . . .
C19 C 0.59238(9) 0.49855(11) 0.43575(9) 0.0332(4) Uani 1 1 d . . . . .
H19A H 0.597730 0.542826 0.408736 0.050 Uiso 1 1 calc R U . . .
H19B H 0.541021 0.489585 0.433233 0.050 Uiso 1 1 calc R U . . .
H19C H 0.612980 0.456984 0.415077 0.050 Uiso 1 1 calc R U . . .
C20 C 0.62662(9) 0.43696(10) 0.55839(10) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.656268 0.398763 0.543550 0.047 Uiso 1 1 calc R U . . .
H20B H 0.576082 0.421128 0.548366 0.047 Uiso 1 1 calc R U . . .
H20C H 0.643567 0.446094 0.609903 0.047 Uiso 1 1 calc R U . . .
C21 C 0.86100(9) 0.64819(9) 0.65602(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.824587 0.663615 0.683587 0.032 Uiso 1 1 calc R U . . .
C22 C 0.89521(14) 0.71830(12) 0.63140(12) 0.0515(6) Uani 1 1 d . . . . .
H22A H 0.931026 0.704425 0.604102 0.077 Uiso 1 1 calc R U . . .
H22B H 0.918786 0.746686 0.673585 0.077 Uiso 1 1 calc R U . . .
H22C H 0.857318 0.747809 0.601062 0.077 Uiso 1 1 calc R U . . .
C23 C 0.92092(9) 0.60279(11) 0.70742(9) 0.0341(4) Uani 1 1 d . . . . .
H23A H 0.899517 0.558435 0.722322 0.051 Uiso 1 1 calc R U . . .
H23B H 0.942065 0.632045 0.749800 0.051 Uiso 1 1 calc R U . . .
H23C H 0.958668 0.589471 0.682282 0.051 Uiso 1 1 calc R U . . .
C24 C 0.68184(7) 0.49655(8) 0.84125(7) 0.0158(3) Uani 1 1 d . . . . .
C25 C 0.73974(7) 0.51374(8) 0.90178(8) 0.0174(3) Uani 1 1 d . . . . .
C26 C 0.75731(8) 0.46247(9) 0.95873(8) 0.0214(3) Uani 1 1 d . . . . .
H26 H 0.794731 0.473382 0.999353 0.026 Uiso 1 1 calc R U . . .
C27 C 0.71986(8) 0.39533(9) 0.95585(9) 0.0241(3) Uani 1 1 d . . . . .
H27 H 0.732757 0.361277 0.993955 0.029 Uiso 1 1 calc R U . . .
C28 C 0.66317(8) 0.37915(8) 0.89602(9) 0.0227(3) Uani 1 1 d . . . . .
H28 H 0.638185 0.334154 0.894597 0.027 Uiso 1 1 calc R U . . .
C29 C 0.64289(8) 0.42902(8) 0.83793(8) 0.0187(3) Uani 1 1 d . . . . .
C30 C 0.78158(8) 0.58691(8) 0.90423(8) 0.0211(3) Uani 1 1 d . . . . .
H30 H 0.747948 0.623662 0.875889 0.025 Uiso 1 1 calc R U . . .
C31 C 0.80898(10) 0.61781(10) 0.98137(9) 0.0332(4) Uani 1 1 d . . . . .
H31A H 0.768972 0.619043 1.005964 0.050 Uiso 1 1 calc R U . . .
H31B H 0.827601 0.667307 0.978588 0.050 Uiso 1 1 calc R U . . .
H31C H 0.847596 0.586537 1.008119 0.050 Uiso 1 1 calc R U . . .
C32 C 0.84697(10) 0.57788(11) 0.86790(11) 0.0367(4) Uani 1 1 d . . . . .
H32A H 0.882133 0.544069 0.896136 0.055 Uiso 1 1 calc R U . . .
H32B H 0.869915 0.625398 0.865484 0.055 Uiso 1 1 calc R U . . .
H32C H 0.829881 0.558528 0.819295 0.055 Uiso 1 1 calc R U . . .
C33 C 0.57878(8) 0.40989(8) 0.77445(9) 0.0233(3) Uani 1 1 d . . . . .
H33 H 0.569891 0.452747 0.741279 0.028 Uiso 1 1 calc R U . . .
C34 C 0.50768(9) 0.39444(10) 0.80054(11) 0.0327(4) Uani 1 1 d . . . . .
H34A H 0.513836 0.350230 0.830069 0.049 Uiso 1 1 calc R U . . .
H34B H 0.467506 0.387604 0.758871 0.049 Uiso 1 1 calc R U . . .
H34C H 0.497253 0.435831 0.829003 0.049 Uiso 1 1 calc R U . . .
C35 C 0.59750(10) 0.34277(9) 0.73133(10) 0.0306(3) Uani 1 1 d . . . . .
H35A H 0.641894 0.352804 0.715052 0.046 Uiso 1 1 calc R U . . .
H35B H 0.557771 0.333948 0.689682 0.046 Uiso 1 1 calc R U . . .
H35C H 0.604545 0.299571 0.762270 0.046 Uiso 1 1 calc R U . . .
C36 C 0.87247(8) 0.39102(8) 0.78038(8) 0.0205(3) Uani 1 1 d . . . . .
C37 C 0.94560(8) 0.40518(8) 0.78084(9) 0.0229(3) Uani 1 1 d . . . . .
H37 H 0.960167 0.420559 0.738858 0.027 Uiso 1 1 calc R U . . .
C38 C 0.99625(8) 0.39537(9) 0.84685(9) 0.0265(3) Uani 1 1 d . . . . .
H38 H 1.046047 0.404313 0.849791 0.032 Uiso 1 1 calc R U . . .
C39 C 0.97258(9) 0.37210(10) 0.90884(9) 0.0283(3) Uani 1 1 d . . . . .
H39 H 1.006862 0.365527 0.952858 0.034 Uiso 1 1 calc R U . . .
C40 C 0.89966(9) 0.35889(9) 0.90557(9) 0.0264(3) Uani 1 1 d . . . . .
H40 H 0.884875 0.343567 0.947460 0.032 Uiso 1 1 calc R U . . .
C41 C 0.84694(8) 0.36808(8) 0.84010(9) 0.0230(3) Uani 1 1 d . . . . .
H41 H 0.797135 0.359130 0.837122 0.028 Uiso 1 1 calc R U . . .
F1 F 0.27796(5) 0.72317(5) 0.80577(5) 0.02347(18) Uani 1 1 d . . . . .
F2 F 0.38822(5) 0.74993(5) 0.92106(5) 0.0306(2) Uani 1 1 d . . . . .
F3 F 0.45868(5) 0.63523(6) 1.00330(5) 0.0306(2) Uani 1 1 d . . . . .
F4 F 0.41648(5) 0.49274(6) 0.96563(5) 0.0307(2) Uani 1 1 d . . . . .
F5 F 0.30737(5) 0.46420(5) 0.85342(5) 0.02493(18) Uani 1 1 d . . . . .
F6 F 0.08469(5) 0.60561(6) 0.63667(5) 0.0328(2) Uani 1 1 d . . . . .
F7 F 0.07722(6) 0.66795(8) 0.50665(6) 0.0468(3) Uani 1 1 d . . . . .
F8 F 0.20180(7) 0.71923(6) 0.46889(5) 0.0421(3) Uani 1 1 d . . . . .
F9 F 0.33360(6) 0.70716(5) 0.56705(5) 0.0310(2) Uani 1 1 d . . . . .
F10 F 0.34149(5) 0.65265(5) 0.69931(5) 0.02343(18) Uani 1 1 d . . . . .
F11 F 0.15670(5) 0.49602(5) 0.86269(5) 0.02173(17) Uani 1 1 d . . . . .
F12 F 0.06192(5) 0.54277(5) 0.94092(5) 0.02492(18) Uani 1 1 d . . . . .
F13 F 0.00729(5) 0.68439(6) 0.92416(5) 0.0278(2) Uani 1 1 d . . . . .
F14 F 0.04708(5) 0.77560(6) 0.82357(6) 0.0335(2) Uani 1 1 d . . . . .
F15 F 0.13133(5) 0.72764(5) 0.73822(5) 0.0275(2) Uani 1 1 d . . . . .
F16 F 0.32962(4) 0.49656(5) 0.71216(5) 0.02270(18) Uani 1 1 d . . . . .
F17 F 0.32607(6) 0.35927(6) 0.65993(6) 0.0380(2) Uani 1 1 d . . . . .
F18 F 0.20053(8) 0.27650(7) 0.64014(9) 0.0602(4) Uani 1 1 d . . . . .
F19 F 0.07760(7) 0.33807(8) 0.67218(9) 0.0613(4) Uani 1 1 d . . . . .
F20 F 0.07838(5) 0.47579(6) 0.72249(5) 0.0308(2) Uani 1 1 d . . . . .
C42 C 0.28752(7) 0.59218(8) 0.82027(8) 0.0166(3) Uani 1 1 d . . . . .
C43 C 0.31169(8) 0.66365(8) 0.84300(8) 0.0181(3) Uani 1 1 d . . . . .
C44 C 0.36830(8) 0.67927(9) 0.90259(8) 0.0216(3) Uani 1 1 d . . . . .
C45 C 0.40444(8) 0.62147(9) 0.94426(8) 0.0221(3) Uani 1 1 d . . . . .
C46 C 0.38299(8) 0.54970(9) 0.92526(8) 0.0219(3) Uani 1 1 d . . . . .
C47 C 0.32546(8) 0.53656(8) 0.86515(8) 0.0184(3) Uani 1 1 d . . . . .
C48 C 0.21295(8) 0.62680(8) 0.67677(8) 0.0183(3) Uani 1 1 d . . . . .
C49 C 0.14804(8) 0.63264(9) 0.62316(9) 0.0248(3) Uani 1 1 d . . . . .
C50 C 0.14252(10) 0.66415(10) 0.55484(9) 0.0310(4) Uani 1 1 d . . . . .
C51 C 0.20502(10) 0.69013(9) 0.53577(9) 0.0300(3) Uani 1 1 d . . . . .
C52 C 0.27123(9) 0.68508(8) 0.58579(9) 0.0243(3) Uani 1 1 d . . . . .
C53 C 0.27384(8) 0.65483(8) 0.65456(8) 0.0196(3) Uani 1 1 d . . . . .
C54 C 0.14831(7) 0.60790(8) 0.79434(8) 0.0174(3) Uani 1 1 d . . . . .
C55 C 0.12817(7) 0.56512(8) 0.84849(8) 0.0179(3) Uani 1 1 d . . . . .
C56 C 0.08058(8) 0.58847(8) 0.89112(8) 0.0192(3) Uani 1 1 d . . . . .
C57 C 0.05290(8) 0.65992(9) 0.88309(8) 0.0210(3) Uani 1 1 d . . . . .
C58 C 0.07234(8) 0.70568(9) 0.83165(9) 0.0225(3) Uani 1 1 d . . . . .
C59 C 0.11765(8) 0.67888(8) 0.78820(8) 0.0205(3) Uani 1 1 d . . . . .
C60 C 0.20561(8) 0.49351(8) 0.72340(8) 0.0186(3) Uani 1 1 d . . . . .
C61 C 0.26528(8) 0.45910(8) 0.70415(8) 0.0205(3) Uani 1 1 d . . . . .
C62 C 0.26547(9) 0.38788(9) 0.67715(10) 0.0281(3) Uani 1 1 d . . . . .
C63 C 0.20197(11) 0.34610(10) 0.66672(11) 0.0385(4) Uani 1 1 d . . . . .
C64 C 0.14027(10) 0.37756(11) 0.68293(11) 0.0377(4) Uani 1 1 d . . . . .
C65 C 0.14264(9) 0.44955(9) 0.70955(9) 0.0255(3) Uani 1 1 d . . . . .
B1 B 0.21336(8) 0.58017(9) 0.75321(8) 0.0161(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 8 -8 0.1388
2 -8 -8 0.1390
-9 7 5 0.0722
-8 8 -2 0.0993
12 -1 -3 0.0877
11 -3 0 0.0885
-12 3 1 0.0687
10 7 0 0.0973
10 4 3 0.0947
-9 1 -6 0.1136
-10 -4 -2 0.0965
3 11 -1 0.1284
5 10 2 0.1148
-3 -11 2 0.1288
-6 -8 -5 0.1198
-4 2 -10 0.1341
1 -8 8 0.1538
6 -10 -4 0.1152
4 -10 3 0.1259
-6 8 8 0.0917
-4 10 -2 0.1159
4 0 -12 0.1296
11 -2 2 0.0887
12 2 -2 0.0846
9 -6 3 0.1021
-2 -7 10 0.1625
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Br1 Mg1 97.70(4) . . ?
N1 Mg1 Br1 118.84(4) . . ?
N2 Mg1 Br1 136.78(4) . . ?
N2 Mg1 N1 99.24(5) . . ?
C5 N1 Mg1 122.13(10) . . ?
C5 N1 C12 129.32(12) . . ?
C12 N1 Mg1 108.35(9) . . ?
C7 N2 Mg1 121.89(10) . . ?
C7 N2 C24 128.05(12) . . ?
C24 N2 Mg1 109.72(8) . . ?
C2 C1 C3 106.54(14) . . ?
C2 C1 C4 106.97(14) . . ?
C2 C1 C5 116.13(13) . . ?
C3 C1 C5 108.07(12) . . ?
C4 C1 C3 109.34(14) . . ?
C4 C1 C5 109.62(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C1 125.04(13) . . ?
N1 C5 C6 121.32(13) . . ?
C6 C5 C1 113.61(12) . . ?
C5 C6 H6 113.1 . . ?
C7 C6 C5 133.82(13) . . ?
C7 C6 H6 113.1 . . ?
N2 C7 C6 121.46(13) . . ?
N2 C7 C8 124.63(12) . . ?
C6 C7 C8 113.87(12) . . ?
C9 C8 C7 109.58(12) . . ?
C10 C8 C7 107.10(12) . . ?
C10 C8 C9 109.71(14) . . ?
C11 C8 C7 116.79(12) . . ?
C11 C8 C9 105.61(12) . . ?
C11 C8 C10 107.94(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 118.78(12) . . ?
C17 C12 N1 119.05(13) . . ?
C17 C12 C13 121.31(13) . . ?
C12 C13 C18 121.07(13) . . ?
C14 C13 C12 117.89(13) . . ?
C14 C13 C18 121.04(13) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.29(15) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.26(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.82(14) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C21 122.11(14) . . ?
C16 C17 C12 118.42(14) . . ?
C16 C17 C21 119.45(14) . . ?
C13 C18 H18 107.5 . . ?
C13 C18 C19 113.34(13) . . ?
C13 C18 C20 111.25(12) . . ?
C19 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C20 C18 C19 109.46(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.1 . . ?
C17 C21 C22 112.84(14) . . ?
C17 C21 C23 110.05(14) . . ?
C22 C21 H21 108.1 . . ?
C22 C21 C23 109.52(15) . . ?
C23 C21 H21 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 118.34(12) . . ?
C29 C24 N2 120.03(12) . . ?
C29 C24 C25 121.11(13) . . ?
C24 C25 C30 120.37(13) . . ?
C26 C25 C24 118.46(13) . . ?
C26 C25 C30 121.16(13) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.05(14) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.84(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.32(14) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C33 122.31(13) . . ?
C28 C29 C24 118.20(14) . . ?
C28 C29 C33 119.47(13) . . ?
C25 C30 H30 107.8 . . ?
C25 C30 C31 113.72(13) . . ?
C25 C30 C32 110.33(13) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 109.29(14) . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 108.0 . . ?
C29 C33 C34 111.83(13) . . ?
C29 C33 C35 110.98(13) . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C35 C33 C34 109.86(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 Br1 116.74(11) . . ?
C41 C36 Br1 118.43(11) . . ?
C41 C36 C37 124.77(14) . . ?
C36 C37 H37 121.5 . . ?
C36 C37 C38 116.91(14) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.12(14) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.74(15) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.88(15) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 116.58(14) . . ?
C36 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C43 C42 B1 120.49(12) . . ?
C47 C42 C43 113.02(13) . . ?
C47 C42 B1 125.96(12) . . ?
F1 C43 C42 119.33(12) . . ?
F1 C43 C44 115.98(13) . . ?
C44 C43 C42 124.68(14) . . ?
F2 C44 C43 121.04(14) . . ?
F2 C44 C45 119.55(13) . . ?
C45 C44 C43 119.41(14) . . ?
F3 C45 C44 120.57(14) . . ?
F3 C45 C46 120.50(14) . . ?
C46 C45 C44 118.92(13) . . ?
F4 C46 C45 119.97(13) . . ?
F4 C46 C47 120.27(14) . . ?
C45 C46 C47 119.75(14) . . ?
F5 C47 C42 121.29(12) . . ?
F5 C47 C46 114.51(13) . . ?
C46 C47 C42 124.20(14) . . ?
C49 C48 B1 119.79(13) . . ?
C53 C48 C49 113.05(13) . . ?
C53 C48 B1 126.69(13) . . ?
F6 C49 C48 119.38(14) . . ?
F6 C49 C50 115.75(14) . . ?
C50 C49 C48 124.87(15) . . ?
F7 C50 C49 120.75(16) . . ?
F7 C50 C51 119.94(15) . . ?
C51 C50 C49 119.29(15) . . ?
F8 C51 C50 120.74(16) . . ?
F8 C51 C52 120.41(16) . . ?
C50 C51 C52 118.85(15) . . ?
F9 C52 C51 119.77(14) . . ?
F9 C52 C53 120.32(15) . . ?
C51 C52 C53 119.87(15) . . ?
F10 C53 C48 121.00(13) . . ?
F10 C53 C52 114.94(13) . . ?
C48 C53 C52 124.04(14) . . ?
C55 C54 C59 113.22(13) . . ?
C55 C54 B1 121.35(12) . . ?
C59 C54 B1 124.61(13) . . ?
F11 C55 C54 119.51(12) . . ?
F11 C55 C56 116.00(13) . . ?
C56 C55 C54 124.49(14) . . ?
F12 C56 C55 120.90(13) . . ?
F12 C56 C57 119.69(13) . . ?
C57 C56 C55 119.40(13) . . ?
F13 C57 C56 120.76(13) . . ?
F13 C57 C58 120.42(14) . . ?
C58 C57 C56 118.82(13) . . ?
F14 C58 C57 119.94(13) . . ?
F14 C58 C59 120.35(14) . . ?
C57 C58 C59 119.71(14) . . ?
F15 C59 C54 121.00(13) . . ?
F15 C59 C58 114.72(13) . . ?
C58 C59 C54 124.27(14) . . ?
C61 C60 C65 112.92(14) . . ?
C61 C60 B1 119.62(12) . . ?
C65 C60 B1 127.30(13) . . ?
F16 C61 C60 119.34(13) . . ?
F16 C61 C62 115.35(13) . . ?
C62 C61 C60 125.31(14) . . ?
F17 C62 C61 121.05(15) . . ?
F17 C62 C63 119.85(15) . . ?
C61 C62 C63 119.09(15) . . ?
F18 C63 C62 120.33(17) . . ?
F18 C63 C64 121.10(17) . . ?
C64 C63 C62 118.56(16) . . ?
F19 C64 C63 119.43(17) . . ?
F19 C64 C65 120.32(17) . . ?
C63 C64 C65 120.25(15) . . ?
F20 C65 C60 120.66(14) . . ?
F20 C65 C64 115.54(14) . . ?
C64 C65 C60 123.80(15) . . ?
C48 B1 C42 115.49(11) . . ?
C54 B1 C42 100.35(11) . . ?
C54 B1 C48 112.93(11) . . ?
C60 B1 C42 111.96(11) . . ?
C60 B1 C48 101.60(11) . . ?
C60 B1 C54 115.17(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mg1 2.5515(5) . ?
Br1 C36 1.9375(15) . ?
Mg1 N1 1.9594(13) . ?
Mg1 N2 1.9564(12) . ?
N1 C5 1.3313(19) . ?
N1 C12 1.4386(18) . ?
N2 C7 1.3352(18) . ?
N2 C24 1.4388(17) . ?
C1 C2 1.537(2) . ?
C1 C3 1.545(2) . ?
C1 C4 1.540(2) . ?
C1 C5 1.5561(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.412(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.412(2) . ?
C7 C8 1.5576(19) . ?
C8 C9 1.540(2) . ?
C8 C10 1.537(2) . ?
C8 C11 1.535(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.411(2) . ?
C12 C17 1.407(2) . ?
C13 C14 1.392(2) . ?
C13 C18 1.524(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(2) . ?
C17 C21 1.521(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.532(2) . ?
C18 C20 1.531(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.529(2) . ?
C21 C23 1.534(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.412(2) . ?
C24 C29 1.407(2) . ?
C25 C26 1.392(2) . ?
C25 C30 1.523(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(2) . ?
C29 C33 1.523(2) . ?
C30 H30 0.9800 . ?
C30 C31 1.526(2) . ?
C30 C32 1.531(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.536(2) . ?
C33 C35 1.535(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.383(2) . ?
C36 C41 1.374(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(2) . ?
C41 H41 0.9300 . ?
F1 C43 1.3517(17) . ?
F2 C44 1.3457(18) . ?
F3 C45 1.3426(17) . ?
F4 C46 1.3402(18) . ?
F5 C47 1.3483(17) . ?
F6 C49 1.3508(19) . ?
F7 C50 1.343(2) . ?
F8 C51 1.3470(18) . ?
F9 C52 1.3462(18) . ?
F10 C53 1.3473(17) . ?
F11 C55 1.3528(17) . ?
F12 C56 1.3459(17) . ?
F13 C57 1.3417(17) . ?
F14 C58 1.3378(18) . ?
F15 C59 1.3481(17) . ?
F16 C61 1.3522(17) . ?
F17 C62 1.3433(19) . ?
F18 C63 1.344(2) . ?
F19 C64 1.341(2) . ?
F20 C65 1.3572(18) . ?
C42 C43 1.395(2) . ?
C42 C47 1.392(2) . ?
C42 B1 1.659(2) . ?
C43 C44 1.381(2) . ?
C44 C45 1.380(2) . ?
C45 C46 1.373(2) . ?
C46 C47 1.389(2) . ?
C48 C49 1.391(2) . ?
C48 C53 1.387(2) . ?
C48 B1 1.658(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.373(3) . ?
C51 C52 1.373(3) . ?
C52 C53 1.390(2) . ?
C54 C55 1.390(2) . ?
C54 C59 1.391(2) . ?
C54 B1 1.652(2) . ?
C55 C56 1.385(2) . ?
C56 C57 1.379(2) . ?
C57 C58 1.376(2) . ?
C58 C59 1.384(2) . ?
C60 C61 1.388(2) . ?
C60 C65 1.388(2) . ?
C60 B1 1.650(2) . ?
C61 C62 1.376(2) . ?
C62 C63 1.376(3) . ?
C63 C64 1.374(3) . ?
C64 C65 1.383(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C36 C37 C38 -177.45(11) . . . . ?
Br1 C36 C41 C40 177.45(11) . . . . ?
Mg1 N1 C5 C1 176.89(11) . . . . ?
Mg1 N1 C5 C6 -1.00(19) . . . . ?
Mg1 N1 C12 C13 89.38(13) . . . . ?
Mg1 N1 C12 C17 -80.13(14) . . . . ?
Mg1 N2 C7 C6 4.02(18) . . . . ?
Mg1 N2 C7 C8 -178.31(10) . . . . ?
Mg1 N2 C24 C25 82.51(13) . . . . ?
Mg1 N2 C24 C29 -89.24(13) . . . . ?
N1 C5 C6 C7 -0.3(3) . . . . ?
N1 C12 C13 C14 -169.71(13) . . . . ?
N1 C12 C13 C18 10.0(2) . . . . ?
N1 C12 C17 C16 169.96(13) . . . . ?
N1 C12 C17 C21 -8.5(2) . . . . ?
N2 C7 C8 C9 131.61(14) . . . . ?
N2 C7 C8 C10 -109.45(16) . . . . ?
N2 C7 C8 C11 11.6(2) . . . . ?
N2 C24 C25 C26 -172.12(12) . . . . ?
N2 C24 C25 C30 7.99(19) . . . . ?
N2 C24 C29 C28 171.27(12) . . . . ?
N2 C24 C29 C33 -10.28(19) . . . . ?
C1 C5 C6 C7 -178.43(15) . . . . ?
C2 C1 C5 N1 2.6(2) . . . . ?
C2 C1 C5 C6 -179.42(14) . . . . ?
C3 C1 C5 N1 -117.02(16) . . . . ?
C3 C1 C5 C6 61.01(17) . . . . ?
C4 C1 C5 N1 123.89(16) . . . . ?
C4 C1 C5 C6 -58.08(17) . . . . ?
C5 N1 C12 C13 -85.44(19) . . . . ?
C5 N1 C12 C17 105.05(17) . . . . ?
C5 C6 C7 N2 -1.4(3) . . . . ?
C5 C6 C7 C8 -179.33(15) . . . . ?
C6 C7 C8 C9 -50.57(16) . . . . ?
C6 C7 C8 C10 68.38(17) . . . . ?
C6 C7 C8 C11 -170.53(13) . . . . ?
C7 N2 C24 C25 -90.84(17) . . . . ?
C7 N2 C24 C29 97.41(17) . . . . ?
C12 N1 C5 C1 -8.9(2) . . . . ?
C12 N1 C5 C6 173.19(14) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C13 C18 C19 147.06(15) . . . . ?
C12 C13 C18 C20 -89.09(17) . . . . ?
C12 C17 C21 C22 -124.73(18) . . . . ?
C12 C17 C21 C23 112.61(16) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C12 C17 C21 -177.70(13) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C13 C18 C19 -33.2(2) . . . . ?
C14 C13 C18 C20 90.62(17) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 -0.6(2) . . . . ?
C15 C16 C17 C21 177.82(15) . . . . ?
C16 C17 C21 C22 56.9(2) . . . . ?
C16 C17 C21 C23 -65.79(19) . . . . ?
C17 C12 C13 C14 -0.4(2) . . . . ?
C17 C12 C13 C18 179.28(13) . . . . ?
C18 C13 C14 C15 -179.65(15) . . . . ?
C24 N2 C7 C6 176.65(13) . . . . ?
C24 N2 C7 C8 -5.7(2) . . . . ?
C24 C25 C26 C27 1.1(2) . . . . ?
C24 C25 C30 C31 147.98(14) . . . . ?
C24 C25 C30 C32 -88.82(17) . . . . ?
C24 C29 C33 C34 -121.94(15) . . . . ?
C24 C29 C33 C35 115.00(15) . . . . ?
C25 C24 C29 C28 -0.2(2) . . . . ?
C25 C24 C29 C33 178.21(13) . . . . ?
C25 C26 C27 C28 -1.1(2) . . . . ?
C26 C25 C30 C31 -31.91(19) . . . . ?
C26 C25 C30 C32 91.29(17) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 C24 0.3(2) . . . . ?
C27 C28 C29 C33 -178.17(13) . . . . ?
C28 C29 C33 C34 56.49(18) . . . . ?
C28 C29 C33 C35 -66.56(17) . . . . ?
C29 C24 C25 C26 -0.5(2) . . . . ?
C29 C24 C25 C30 179.65(12) . . . . ?
C30 C25 C26 C27 -178.99(13) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C37 C36 C41 C40 0.1(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C39 C40 C41 C36 -0.2(2) . . . . ?
C41 C36 C37 C38 -0.1(2) . . . . ?
F1 C43 C44 F2 -0.60(19) . . . . ?
F1 C43 C44 C45 178.70(12) . . . . ?
F2 C44 C45 F3 0.6(2) . . . . ?
F2 C44 C45 C46 179.28(13) . . . . ?
F3 C45 C46 F4 -0.3(2) . . . . ?
F3 C45 C46 C47 178.28(13) . . . . ?
F4 C46 C47 F5 0.98(19) . . . . ?
F4 C46 C47 C42 179.93(13) . . . . ?
F6 C49 C50 F7 1.1(2) . . . . ?
F6 C49 C50 C51 -177.34(15) . . . . ?
F7 C50 C51 F8 -0.3(3) . . . . ?
F7 C50 C51 C52 -179.48(16) . . . . ?
F8 C51 C52 F9 -2.1(2) . . . . ?
F8 C51 C52 C53 -179.88(14) . . . . ?
F9 C52 C53 F10 2.4(2) . . . . ?
F9 C52 C53 C48 -176.13(13) . . . . ?
F11 C55 C56 F12 -3.06(19) . . . . ?
F11 C55 C56 C57 175.94(12) . . . . ?
F12 C56 C57 F13 -0.3(2) . . . . ?
F12 C56 C57 C58 -179.71(13) . . . . ?
F13 C57 C58 F14 1.6(2) . . . . ?
F13 C57 C58 C59 -178.05(13) . . . . ?
F14 C58 C59 F15 -1.5(2) . . . . ?
F14 C58 C59 C54 177.87(14) . . . . ?
F16 C61 C62 F17 -0.5(2) . . . . ?
F16 C61 C62 C63 -179.44(16) . . . . ?
F17 C62 C63 F18 0.7(3) . . . . ?
F17 C62 C63 C64 -178.24(18) . . . . ?
F18 C63 C64 F19 0.1(3) . . . . ?
F18 C63 C64 C65 -179.34(19) . . . . ?
F19 C64 C65 F20 -0.7(3) . . . . ?
F19 C64 C65 C60 178.78(17) . . . . ?
C42 C43 C44 F2 -179.84(13) . . . . ?
C42 C43 C44 C45 -0.5(2) . . . . ?
C43 C42 C47 F5 177.07(12) . . . . ?
C43 C42 C47 C46 -1.8(2) . . . . ?
C43 C42 B1 C48 51.82(17) . . . . ?
C43 C42 B1 C54 -69.90(15) . . . . ?
C43 C42 B1 C60 167.44(12) . . . . ?
C43 C44 C45 F3 -178.68(12) . . . . ?
C43 C44 C45 C46 0.0(2) . . . . ?
C44 C45 C46 F4 -178.91(13) . . . . ?
C44 C45 C46 C47 -0.4(2) . . . . ?
C45 C46 C47 F5 -177.55(12) . . . . ?
C45 C46 C47 C42 1.4(2) . . . . ?
C47 C42 C43 F1 -177.84(12) . . . . ?
C47 C42 C43 C44 1.4(2) . . . . ?
C47 C42 B1 C48 -137.10(14) . . . . ?
C47 C42 B1 C54 101.18(15) . . . . ?
C47 C42 B1 C60 -21.48(19) . . . . ?
C48 C49 C50 F7 -179.42(16) . . . . ?
C48 C49 C50 C51 2.1(3) . . . . ?
C49 C48 C53 F10 -179.01(13) . . . . ?
C49 C48 C53 C52 -0.6(2) . . . . ?
C49 C48 B1 C42 -167.07(13) . . . . ?
C49 C48 B1 C54 -52.38(18) . . . . ?
C49 C48 B1 C60 71.55(16) . . . . ?
C49 C50 C51 F8 178.13(15) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C50 C51 C52 F9 177.04(15) . . . . ?
C50 C51 C52 C53 -0.7(2) . . . . ?
C51 C52 C53 F10 -179.90(14) . . . . ?
C51 C52 C53 C48 1.6(2) . . . . ?
C53 C48 C49 F6 178.20(14) . . . . ?
C53 C48 C49 C50 -1.3(2) . . . . ?
C53 C48 B1 C42 21.4(2) . . . . ?
C53 C48 B1 C54 136.10(14) . . . . ?
C53 C48 B1 C60 -99.97(16) . . . . ?
C54 C55 C56 F12 177.83(13) . . . . ?
C54 C55 C56 C57 -3.2(2) . . . . ?
C55 C54 C59 F15 -179.83(13) . . . . ?
C55 C54 C59 C58 0.8(2) . . . . ?
C55 C54 B1 C42 -71.99(15) . . . . ?
C55 C54 B1 C48 164.49(12) . . . . ?
C55 C54 B1 C60 48.39(18) . . . . ?
C55 C56 C57 F13 -179.29(13) . . . . ?
C55 C56 C57 C58 1.3(2) . . . . ?
C56 C57 C58 F14 -179.01(13) . . . . ?
C56 C57 C58 C59 1.4(2) . . . . ?
C57 C58 C59 F15 178.07(13) . . . . ?
C57 C58 C59 C54 -2.5(2) . . . . ?
C59 C54 C55 F11 -177.02(12) . . . . ?
C59 C54 C55 C56 2.1(2) . . . . ?
C59 C54 B1 C42 96.91(15) . . . . ?
C59 C54 B1 C48 -26.60(19) . . . . ?
C59 C54 B1 C60 -142.70(14) . . . . ?
C60 C61 C62 F17 179.94(15) . . . . ?
C60 C61 C62 C63 1.0(3) . . . . ?
C61 C60 C65 F20 -177.42(14) . . . . ?
C61 C60 C65 C64 3.2(2) . . . . ?
C61 C60 B1 C42 -50.92(17) . . . . ?
C61 C60 B1 C48 72.88(15) . . . . ?
C61 C60 B1 C54 -164.72(13) . . . . ?
C61 C62 C63 F18 179.73(18) . . . . ?
C61 C62 C63 C64 0.7(3) . . . . ?
C62 C63 C64 F19 179.09(19) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C63 C64 C65 F20 178.81(18) . . . . ?
C63 C64 C65 C60 -1.8(3) . . . . ?
C65 C60 C61 F16 177.62(13) . . . . ?
C65 C60 C61 C62 -2.8(2) . . . . ?
C65 C60 B1 C42 134.03(15) . . . . ?
C65 C60 B1 C48 -102.17(16) . . . . ?
C65 C60 B1 C54 20.2(2) . . . . ?
B1 C42 C43 F1 -5.67(19) . . . . ?
B1 C42 C43 C44 173.55(13) . . . . ?
B1 C42 C47 F5 5.4(2) . . . . ?
B1 C42 C47 C46 -173.46(13) . . . . ?
B1 C48 C49 F6 5.6(2) . . . . ?
B1 C48 C49 C50 -173.90(15) . . . . ?
B1 C48 C53 F10 -7.0(2) . . . . ?
B1 C48 C53 C52 171.39(14) . . . . ?
B1 C54 C55 F11 -6.9(2) . . . . ?
B1 C54 C55 C56 172.13(13) . . . . ?
B1 C54 C59 F15 10.5(2) . . . . ?
B1 C54 C59 C58 -168.89(14) . . . . ?
B1 C60 C61 F16 1.9(2) . . . . ?
B1 C60 C61 C62 -178.53(15) . . . . ?
B1 C60 C65 F20 -2.1(2) . . . . ?
B1 C60 C65 C64 178.49(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9996 7.9979 -7.9958 -0.0284 -0.1454 1.0222
1.9972 -7.9977 -7.9902 -0.9159 0.2500 -0.0337
-8.9945 6.9979 4.9894 0.5353 -0.7713 0.3100
-7.9962 7.9978 -2.0039 0.2140 -0.6113 0.7700
11.9937 -0.9996 -2.9909 0.0143 0.9870 -0.1423
10.9946 -2.9991 0.0063 0.0427 0.8729 -0.4197
-11.9940 2.9990 0.9923 -0.0058 -0.9638 0.3814
9.9956 6.9982 0.0038 0.6415 0.7945 0.1934
9.9960 3.9990 3.0017 0.6288 0.7597 -0.1652
-8.9968 0.9997 -5.9994 -0.4713 -0.6454 0.6199
-9.9958 -3.9990 -2.0026 -0.5711 -0.7712 0.1048
2.9989 10.9971 -0.9997 0.6862 0.2507 0.6445
4.9984 9.9973 1.9989 0.8390 0.3749 0.3601
-2.9987 -10.9971 1.9988 -0.6285 -0.2622 -0.7049
-5.9984 -7.9978 -4.9970 -0.9090 -0.4196 -0.0386
-3.9998 1.9996 -9.9934 -0.5363 -0.2024 0.8105
1.0006 -7.9979 7.9948 -0.0132 -0.0134 -0.9782
5.9960 -9.9972 -3.9913 -0.7258 0.5213 -0.4817
3.9982 -9.9973 3.0013 -0.3634 0.2821 -0.8605
-5.9953 7.9977 7.9881 0.8327 -0.5675 0.1218
-3.9980 9.9973 -2.0022 0.4211 -0.2936 0.8000
3.9959 0.0002 -11.9870 -0.6095 0.4555 0.6368
10.9950 -1.9994 2.0043 0.2201 0.8500 -0.4815
11.9940 1.9996 -1.9923 0.2579 0.9758 -0.0254
8.9960 -5.9983 3.0031 -0.0116 0.6794 -0.7342
-1.9976 -6.9983 9.9912 0.1018 -0.2744 -0.9738
