#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:05 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559821.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_1559821
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         'C47 H56 F3 Mg N2, B C24 F20'
_chemical_formula_sum            'C71 H56 B F23 Mg N2'
_chemical_formula_weight         1409.29
_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   geom
_atom_sites_solution_primary     dual
_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                102.494(3)
_cell_angle_beta                 106.268(2)
_cell_angle_gamma                96.734(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2177(3)
_cell_length_b                   15.9583(5)
_cell_length_c                   17.8965(5)
_cell_measurement_reflns_used    10541
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.3680
_cell_measurement_theta_min      3.8200
_cell_volume                     3210.89(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  27.00   1.00    1.00    --  -41.69  57.00 120.00   60
  2  ω    -96.00  -5.00   1.00    1.00    --  -41.69 125.00 -30.00   91
  3  ω    -92.00 -10.00   1.00    1.00    --  -41.69 -19.00-120.00   82
  4  ω   -114.00 -20.00   1.00    1.00    --  -41.69 -38.00-180.00   94
  5  ω     62.00 135.00   1.00    2.00    --  106.00 -77.00 -30.00   73
  6  ω     82.00 150.00   1.00    2.00    --  106.00  30.00  90.00   68
  7  ω     41.00 130.00   1.00    2.00    --  106.00 -45.00 -90.00   89
  8  ω     79.00 119.00   1.00    2.00    --  106.00 -30.00-180.00   40
  9  ω     33.00  69.00   1.00    2.00    --  106.00 -30.00-180.00   36
 10  ω     30.00 109.00   1.00    2.00    --  106.00 -94.00 -90.00   79
 11  ω     34.00 146.00   1.00    2.00    --  106.00 -15.00  60.00  112
 12  ω     36.00 116.00   1.00    2.00    --  106.00 -61.00 120.00   80
 13  ω     25.00 109.00   1.00    2.00    --  106.00 -94.00 120.00   84
;
_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      0.0764678000
_diffrn_orient_matrix_UB_12      -0.0468508000
_diffrn_orient_matrix_UB_13      -0.0440060000
_diffrn_orient_matrix_UB_21      -0.0205536000
_diffrn_orient_matrix_UB_22      -0.0786648000
_diffrn_orient_matrix_UB_23      0.0346401000
_diffrn_orient_matrix_UB_31      -0.1078340000
_diffrn_orient_matrix_UB_32      -0.0419410000
_diffrn_orient_matrix_UB_33      -0.0741234000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20340
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.650
_diffrn_reflns_theta_min         2.889
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_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    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         12406
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0403
_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)+(0.0433P)²+1.4233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10945
_reflns_number_total             12406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06321e2.cif
_cod_data_source_block           hasj160111a
_cod_depositor_comments
;Adding full bibliography for 1559817--1559822.cif.

 Adding full bibliography for 1559817--1559822.cif.
;
_cod_original_cell_volume        3210.89(16)
_cod_database_code               1559821
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C71H56BF23MgN2
_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 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C15 \\sim C15A-C17A \\sim C15A-C16A \\sim C16-C15
 with sigma of 0.02
 C15-C11 \\sim C15A-C11
 with sigma of 0.02
3. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16d)=Sof(H16e)=Sof(H16f)=Sof(C17A)=
 Sof(H17d)=Sof(H17e)=Sof(H17f)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(C17)=Sof(H17a)=
 Sof(H17b)=Sof(H17c)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C24(H24), C27(H27), C15(H15), C15A(H15A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
4.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c),
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,
 H29c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C16A(H16d,H16e,H16f),
 C17A(H17d,H17e,H17f)
;
_olex2_date_sample_data_collection 2016-01-11
_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 1.263
_oxdiff_exptl_absorpt_empirical_full_min 0.786
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 0.89126(5) 0.72740(3) 0.19353(3) 0.01664(11) Uani 1 1 d . . . . .
F1 F 1.04825(9) 0.79022(7) 0.19639(6) 0.0274(2) Uani 1 1 d . . . . .
F2 F 0.95090(11) 0.73713(8) 0.31423(6) 0.0337(3) Uani 1 1 d . . . . .
F3 F 0.87420(12) 0.85222(8) 0.24207(7) 0.0478(4) Uani 1 1 d . . . . .
N1 N 0.76504(11) 0.72732(9) 0.09255(8) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.89863(11) 0.60005(8) 0.15925(8) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.65554(18) 0.66881(14) -0.05181(11) 0.0313(4) Uani 1 1 d . . . . .
H1A H 0.581508 0.675859 -0.042376 0.047 Uiso 1 1 calc R U . . .
H1B H 0.644028 0.614742 -0.093774 0.047 Uiso 1 1 calc R U . . .
H1C H 0.684431 0.718719 -0.069283 0.047 Uiso 1 1 calc R U . . .
C2 C 0.74289(14) 0.66437(11) 0.02531(10) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.79541(14) 0.59019(10) 0.01989(10) 0.0184(3) Uani 1 1 d . . . . .
H3 H 0.785089 0.557274 -0.033432 0.022 Uiso 1 1 calc R U . . .
C4 C 0.86079(14) 0.55753(10) 0.08147(10) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.88430(16) 0.46652(11) 0.05493(11) 0.0240(3) Uani 1 1 d . . . . .
H5A H 0.966654 0.466216 0.079572 0.036 Uiso 1 1 calc R U . . .
H5B H 0.864683 0.449214 -0.003927 0.036 Uiso 1 1 calc R U . . .
H5C H 0.836779 0.425249 0.071970 0.036 Uiso 1 1 calc R U . . .
C6 C 0.69539(14) 0.79465(10) 0.09228(10) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.73189(14) 0.87257(11) 0.07390(10) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.66439(15) 0.93723(12) 0.07783(11) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.687106 0.989935 0.064949 0.030 Uiso 1 1 calc R U . . .
C9 C 0.56503(15) 0.92603(12) 0.10013(12) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.519878 0.970554 0.102133 0.032 Uiso 1 1 calc R U . . .
C10 C 0.53181(15) 0.84979(12) 0.11948(12) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.464243 0.842850 0.135589 0.033 Uiso 1 1 calc R U . . .
C11 C 0.59555(15) 0.78284(11) 0.11582(11) 0.0239(3) Uani 1 1 d D . . . .
C12 C 0.84170(15) 0.88816(11) 0.05091(11) 0.0240(4) Uani 1 1 d . . . . .
H12 H 0.879952 0.836444 0.054465 0.029 Uiso 1 1 calc R U . . .
C13 C 0.92731(17) 0.96877(14) 0.10796(14) 0.0371(5) Uani 1 1 d . . . . .
H13A H 0.893959 1.020985 0.102858 0.056 Uiso 1 1 calc R U . . .
H13B H 0.999652 0.973308 0.094269 0.056 Uiso 1 1 calc R U . . .
H13C H 0.943540 0.964010 0.163545 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8157(2) 0.8968(2) -0.03576(14) 0.0505(6) Uani 1 1 d . . . . .
H14A H 0.761094 0.844710 -0.072927 0.076 Uiso 1 1 calc R U . . .
H14B H 0.887962 0.902453 -0.049469 0.076 Uiso 1 1 calc R U . . .
H14C H 0.781390 0.948726 -0.040249 0.076 Uiso 1 1 calc R U . . .
C18 C 0.94480(14) 0.55159(10) 0.21646(10) 0.0179(3) Uani 1 1 d . . . . .
C19 C 1.06542(14) 0.55853(10) 0.24881(10) 0.0190(3) Uani 1 1 d . . . . .
C20 C 1.10668(15) 0.51325(12) 0.30648(11) 0.0247(4) Uani 1 1 d . . . . .
H20 H 1.187976 0.516845 0.328449 0.030 Uiso 1 1 calc R U . . .
C21 C 1.03163(17) 0.46352(13) 0.33203(12) 0.0304(4) Uani 1 1 d . . . . .
H21 H 1.061360 0.433841 0.371734 0.036 Uiso 1 1 calc R U . . .
C22 C 0.91302(17) 0.45687(12) 0.29980(12) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.861900 0.422534 0.317780 0.034 Uiso 1 1 calc R U . . .
C23 C 0.86701(15) 0.49980(11) 0.24118(11) 0.0223(3) Uani 1 1 d . . . . .
C24 C 1.15212(14) 0.61158(11) 0.22241(10) 0.0203(3) Uani 1 1 d . . . . .
H24 H 1.107604 0.634432 0.177624 0.024 Uiso 1 1 calc R U . . .
C25 C 1.22671(16) 0.68990(12) 0.29122(11) 0.0269(4) Uani 1 1 d . . . . .
H25A H 1.275342 0.668954 0.334291 0.040 Uiso 1 1 calc R U . . .
H25B H 1.176171 0.725010 0.312472 0.040 Uiso 1 1 calc R U . . .
H25C H 1.276319 0.725825 0.270907 0.040 Uiso 1 1 calc R U . . .
C26 C 1.23038(16) 0.55498(13) 0.19047(12) 0.0282(4) Uani 1 1 d . . . . .
H26A H 1.276581 0.588179 0.165970 0.042 Uiso 1 1 calc R U . . .
H26B H 1.182327 0.502288 0.149884 0.042 Uiso 1 1 calc R U . . .
H26C H 1.282359 0.538242 0.235091 0.042 Uiso 1 1 calc R U . . .
C27 C 0.73606(15) 0.48875(12) 0.20583(12) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.719134 0.512464 0.157312 0.032 Uiso 1 1 calc R U . . .
C28 C 0.68537(17) 0.54021(13) 0.26633(14) 0.0334(4) Uani 1 1 d . . . . .
H28A H 0.600550 0.529096 0.243577 0.050 Uiso 1 1 calc R U . . .
H28B H 0.715906 0.602807 0.277779 0.050 Uiso 1 1 calc R U . . .
H28C H 0.707177 0.521679 0.316391 0.050 Uiso 1 1 calc R U . . .
C29 C 0.67636(17) 0.39230(13) 0.17917(13) 0.0337(4) Uani 1 1 d . . . . .
H29A H 0.685509 0.369262 0.226626 0.051 Uiso 1 1 calc R U . . .
H29B H 0.711867 0.358865 0.142732 0.051 Uiso 1 1 calc R U . . .
H29C H 0.593549 0.387141 0.151121 0.051 Uiso 1 1 calc R U . . .
C30 C 1.10592(14) 0.80879(11) 0.14245(11) 0.0218(3) Uani 1 1 d . . . . .
C31 C 1.06795(15) 0.75578(11) 0.06538(11) 0.0251(4) Uani 1 1 d . . . . .
H31 H 1.006113 0.706944 0.048817 0.030 Uiso 1 1 calc R U . . .
C32 C 1.12450(16) 0.77710(12) 0.01272(12) 0.0287(4) Uani 1 1 d . . . . .
H32 H 1.101216 0.742543 -0.041460 0.034 Uiso 1 1 calc R U . . .
C33 C 1.21478(16) 0.84861(13) 0.03892(12) 0.0303(4) Uani 1 1 d . . . . .
H33 H 1.253086 0.862679 0.002545 0.036 Uiso 1 1 calc R U . . .
C34 C 1.24969(15) 0.89988(13) 0.11794(12) 0.0275(4) Uani 1 1 d . . . . .
H34 H 1.311572 0.948776 0.135192 0.033 Uiso 1 1 calc R U . . .
C35 C 1.19469(14) 0.88006(11) 0.17179(11) 0.0230(3) Uani 1 1 d . . . . .
H35 H 1.217352 0.914091 0.226126 0.028 Uiso 1 1 calc R U . . .
C36 C 0.92394(16) 0.72674(11) 0.38379(10) 0.0239(4) Uani 1 1 d . . . . .
C37 C 0.98796(16) 0.67858(12) 0.42711(11) 0.0261(4) Uani 1 1 d . . . . .
H37 H 1.047239 0.653366 0.411151 0.031 Uiso 1 1 calc R U . . .
C38 C 0.96199(17) 0.66832(12) 0.49570(11) 0.0284(4) Uani 1 1 d . . . . .
H38 H 1.004087 0.635314 0.527878 0.034 Uiso 1 1 calc R U . . .
C39 C 0.87531(18) 0.70581(12) 0.51750(12) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.858611 0.698559 0.564716 0.037 Uiso 1 1 calc R U . . .
C40 C 0.81254(17) 0.75385(13) 0.47121(13) 0.0322(4) Uani 1 1 d . . . . .
H40 H 0.752680 0.778899 0.486470 0.039 Uiso 1 1 calc R U . . .
C41 C 0.83722(16) 0.76540(12) 0.40228(12) 0.0291(4) Uani 1 1 d . . . . .
H41 H 0.795947 0.798458 0.369734 0.035 Uiso 1 1 calc R U . . .
C42 C 0.89386(17) 0.92786(11) 0.30392(10) 0.0249(4) Uani 1 1 d . . . . .
C43 C 0.79998(16) 0.96639(11) 0.30567(12) 0.0263(4) Uani 1 1 d . . . . .
H43 H 0.725559 0.942722 0.266967 0.032 Uiso 1 1 calc R U . . .
C44 C 0.81909(17) 1.04159(12) 0.36671(12) 0.0267(4) Uani 1 1 d . . . . .
H44 H 0.756567 1.070527 0.370952 0.032 Uiso 1 1 calc R U . . .
C45 C 0.92859(19) 1.07482(12) 0.42155(12) 0.0315(4) Uani 1 1 d . . . . .
H45 H 0.941075 1.126855 0.462948 0.038 Uiso 1 1 calc R U . . .
C46 C 1.02040(17) 1.03287(12) 0.41665(12) 0.0312(4) Uani 1 1 d . . . . .
H46 H 1.095327 1.056230 0.454779 0.037 Uiso 1 1 calc R U . . .
C47 C 1.00361(16) 0.95718(12) 0.35659(11) 0.0258(4) Uani 1 1 d . . . . .
H47 H 1.065240 0.927233 0.352256 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5626(15) 0.7011(7) 0.1434(9) 0.0286(19) Uani 0.57(3) 1 d D . P A 1
H15 H 0.633094 0.674109 0.156758 0.034 Uiso 0.57(3) 1 calc R U P A 1
C16 C 0.4693(17) 0.6350(7) 0.0746(6) 0.059(3) Uani 0.57(3) 1 d D . P A 1
H16A H 0.402224 0.662002 0.056074 0.089 Uiso 0.57(3) 1 calc R U P A 1
H16B H 0.445419 0.584552 0.093259 0.089 Uiso 0.57(3) 1 calc R U P A 1
H16C H 0.500054 0.615719 0.030053 0.089 Uiso 0.57(3) 1 calc R U P A 1
C17 C 0.5251(17) 0.7218(14) 0.2183(10) 0.030(3) Uani 0.57(3) 1 d D . P A 1
H17A H 0.584837 0.766994 0.260930 0.045 Uiso 0.57(3) 1 calc R U P A 1
H17B H 0.514534 0.668862 0.236856 0.045 Uiso 0.57(3) 1 calc R U P A 1
H17C H 0.451687 0.742998 0.205591 0.045 Uiso 0.57(3) 1 calc R U P A 1
C15A C 0.5433(16) 0.6968(10) 0.1272(11) 0.028(3) Uani 0.43(3) 1 d D . P A 2
H15A H 0.597996 0.655510 0.121989 0.033 Uiso 0.43(3) 1 calc R U P A 2
C16A C 0.4253(11) 0.6534(8) 0.0656(6) 0.035(2) Uani 0.43(3) 1 d D . P A 2
H16D H 0.368891 0.691287 0.071231 0.053 Uiso 0.43(3) 1 calc R U P A 2
H16E H 0.399392 0.597130 0.074881 0.053 Uiso 0.43(3) 1 calc R U P A 2
H16F H 0.431540 0.643819 0.011136 0.053 Uiso 0.43(3) 1 calc R U P A 2
C17A C 0.534(2) 0.7111(19) 0.2120(12) 0.034(4) Uani 0.43(3) 1 d D . P A 2
H17D H 0.610258 0.736806 0.251698 0.052 Uiso 0.43(3) 1 calc R U P A 2
H17E H 0.505035 0.654870 0.220209 0.052 Uiso 0.43(3) 1 calc R U P A 2
H17F H 0.479518 0.750655 0.218524 0.052 Uiso 0.43(3) 1 calc R U P A 2
F4 F 0.44287(8) 0.15986(7) 0.17476(6) 0.0252(2) Uani 1 1 d . . . . .
F5 F 0.58104(9) 0.14116(7) 0.08503(6) 0.0294(2) Uani 1 1 d . . . . .
F6 F 0.81475(9) 0.17574(8) 0.15206(6) 0.0307(2) Uani 1 1 d . . . . .
F7 F 0.91001(8) 0.23197(7) 0.31646(6) 0.0267(2) Uani 1 1 d . . . . .
F8 F 0.77342(8) 0.24888(6) 0.40912(6) 0.0211(2) Uani 1 1 d . . . . .
F9 F 0.68390(9) 0.39140(6) 0.38014(6) 0.0252(2) Uani 1 1 d . . . . .
F10 F 0.72292(10) 0.53458(7) 0.49737(7) 0.0338(3) Uani 1 1 d . . . . .
F11 F 0.62242(10) 0.53965(7) 0.61522(7) 0.0340(3) Uani 1 1 d . . . . .
F12 F 0.48003(10) 0.39323(8) 0.61322(7) 0.0332(3) Uani 1 1 d . . . . .
F13 F 0.43997(9) 0.24719(6) 0.49610(6) 0.0245(2) Uani 1 1 d . . . . .
F14 F 0.67297(9) 0.20919(6) 0.52837(6) 0.0242(2) Uani 1 1 d . . . . .
F15 F 0.71759(10) 0.06620(8) 0.57134(7) 0.0331(2) Uani 1 1 d . . . . .
F16 F 0.62343(12) -0.09445(8) 0.46690(8) 0.0411(3) Uani 1 1 d . . . . .
F17 F 0.47581(11) -0.10674(7) 0.31696(8) 0.0402(3) Uani 1 1 d . . . . .
F18 F 0.43376(9) 0.03680(6) 0.27057(6) 0.0270(2) Uani 1 1 d . . . . .
F19 F 0.44611(8) 0.33539(6) 0.26723(6) 0.0230(2) Uani 1 1 d . . . . .
F20 F 0.22917(9) 0.35179(8) 0.19636(7) 0.0322(2) Uani 1 1 d . . . . .
F21 F 0.04594(9) 0.24135(9) 0.20011(7) 0.0378(3) Uani 1 1 d . . . . .
F22 F 0.08437(9) 0.11674(8) 0.28293(7) 0.0345(3) Uani 1 1 d . . . . .
F23 F 0.29721(8) 0.10198(7) 0.35813(7) 0.0264(2) Uani 1 1 d . . . . .
C48 C 0.60058(13) 0.20952(10) 0.29800(10) 0.0166(3) Uani 1 1 d . . . . .
C49 C 0.55813(14) 0.18004(11) 0.21436(10) 0.0192(3) Uani 1 1 d . . . . .
C50 C 0.62799(15) 0.16857(11) 0.16553(10) 0.0213(3) Uani 1 1 d . . . . .
C51 C 0.74696(15) 0.18586(11) 0.19943(10) 0.0219(3) Uani 1 1 d . . . . .
C52 C 0.79451(14) 0.21452(11) 0.28200(10) 0.0203(3) Uani 1 1 d . . . . .
C53 C 0.72102(14) 0.22442(10) 0.32846(10) 0.0173(3) Uani 1 1 d . . . . .
C54 C 0.56096(13) 0.30966(10) 0.43236(10) 0.0169(3) Uani 1 1 d . . . . .
C55 C 0.63134(14) 0.38656(11) 0.43658(10) 0.0194(3) Uani 1 1 d . . . . .
C56 C 0.65306(14) 0.46271(11) 0.49683(11) 0.0233(4) Uani 1 1 d . . . . .
C57 C 0.60239(15) 0.46571(11) 0.55680(11) 0.0243(4) Uani 1 1 d . . . . .
C58 C 0.53021(15) 0.39182(12) 0.55538(10) 0.0228(3) Uani 1 1 d . . . . .
C59 C 0.51129(14) 0.31741(10) 0.49395(10) 0.0192(3) Uani 1 1 d . . . . .
C60 C 0.54641(13) 0.13173(10) 0.39740(10) 0.0169(3) Uani 1 1 d . . . . .
C61 C 0.61946(14) 0.13344(10) 0.47317(10) 0.0190(3) Uani 1 1 d . . . . .
C62 C 0.64500(15) 0.05897(12) 0.49719(11) 0.0238(3) Uani 1 1 d . . . . .
C63 C 0.59742(16) -0.02230(12) 0.44497(12) 0.0275(4) Uani 1 1 d . . . . .
C64 C 0.52437(16) -0.02791(11) 0.36909(12) 0.0265(4) Uani 1 1 d . . . . .
C65 C 0.50215(14) 0.04764(11) 0.34708(11) 0.0215(3) Uani 1 1 d . . . . .
C66 C 0.38515(14) 0.21670(10) 0.31523(10) 0.0176(3) Uani 1 1 d . . . . .
C67 C 0.35883(14) 0.27987(11) 0.27350(10) 0.0189(3) Uani 1 1 d . . . . .
C68 C 0.24778(15) 0.28957(12) 0.23603(10) 0.0229(3) Uani 1 1 d . . . . .
C69 C 0.15417(14) 0.23418(13) 0.23816(11) 0.0252(4) Uani 1 1 d . . . . .
C70 C 0.17443(14) 0.17127(12) 0.27966(11) 0.0241(4) Uani 1 1 d . . . . .
C71 C 0.28767(14) 0.16448(11) 0.31765(10) 0.0203(3) Uani 1 1 d . . . . .
B1 B 0.52313(15) 0.21693(11) 0.36078(11) 0.0158(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
4 -2 8 0.0900
1 -10 6 0.0613
-4 -1 -6 0.1057
-1 -2 11 0.0699
-7 -3 0 0.0670
0 2 -11 0.1364
-3 -3 12 0.0510
2 6 6 0.1222
7 -4 -5 0.1507
-7 0 -3 0.0727
-7 4 6 0.0787
-1 -3 -8 0.1394
0 8 4 0.1150
-6 4 -5 0.0856
4 8 0 0.1249
2 9 -3 0.1225
0 9 -7 0.1178
-2 9 2 0.1091
4 8 -6 0.1179
1 -6 10 0.0564
0 -10 0 0.0854
-4 5 9 0.0887
8 -1 -5 0.1263
0 6 -10 0.1268
3 8 -8 0.1235
7 3 -4 0.1100
-2 7 -9 0.1153
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Mg1 F2 91.35(5) . . ?
F1 Mg1 F3 82.54(6) . . ?
F2 Mg1 F3 78.21(5) . . ?
N1 Mg1 F1 111.13(5) . . ?
N1 Mg1 F2 151.84(6) . . ?
N1 Mg1 F3 87.82(5) . . ?
N2 Mg1 F1 103.61(5) . . ?
N2 Mg1 F2 95.06(5) . . ?
N2 Mg1 F3 171.11(6) . . ?
N2 Mg1 N1 95.77(6) . . ?
C30 F1 Mg1 139.09(10) . . ?
C36 F2 Mg1 147.29(11) . . ?
C42 F3 Mg1 154.84(11) . . ?
C2 N1 Mg1 120.53(11) . . ?
C2 N1 C6 118.55(13) . . ?
C6 N1 Mg1 120.90(10) . . ?
C4 N2 Mg1 120.10(11) . . ?
C4 N2 C18 117.55(13) . . ?
C18 N2 Mg1 122.36(10) . . ?
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 120.21(15) . . ?
N1 C2 C3 124.15(15) . . ?
C3 C2 C1 115.63(15) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.77(15) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 124.35(15) . . ?
N2 C4 C5 119.81(15) . . ?
C3 C4 C5 115.80(14) . . ?
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 120.25(14) . . ?
C11 C6 N1 118.51(14) . . ?
C11 C6 C7 121.11(15) . . ?
C6 C7 C12 122.15(15) . . ?
C8 C7 C6 118.17(16) . . ?
C8 C7 C12 119.68(15) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.29(16) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.72(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.28(17) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 120.7(7) . . ?
C6 C11 C15A 123.8(9) . . ?
C10 C11 C6 118.41(16) . . ?
C10 C11 C15 120.7(7) . . ?
C10 C11 C15A 117.3(9) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 112.06(16) . . ?
C7 C12 C14 112.08(15) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 109.06(17) . . ?
C14 C12 H12 107.8 . . ?
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 . . ?
C19 C18 N2 120.27(14) . . ?
C19 C18 C23 120.82(15) . . ?
C23 C18 N2 118.87(14) . . ?
C18 C19 C24 122.60(14) . . ?
C20 C19 C18 118.45(15) . . ?
C20 C19 C24 118.94(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.27(16) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.94(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.16(16) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.28(15) . . ?
C22 C23 C18 118.34(16) . . ?
C22 C23 C27 119.38(15) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 111.52(14) . . ?
C19 C24 C26 111.31(14) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 109.79(14) . . ?
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 110.96(16) . . ?
C23 C27 C29 111.77(15) . . ?
C28 C27 H27 108.1 . . ?
C28 C27 C29 109.59(15) . . ?
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 . . ?
C31 C30 F1 117.83(15) . . ?
C31 C30 C35 125.76(17) . . ?
C35 C30 F1 116.40(16) . . ?
C30 C31 H31 121.7 . . ?
C30 C31 C32 116.59(16) . . ?
C32 C31 H31 121.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.26(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.55(18) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.38(17) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 116.46(17) . . ?
C30 C35 H35 121.8 . . ?
C34 C35 H35 121.8 . . ?
C37 C36 F2 116.32(16) . . ?
C37 C36 C41 125.67(17) . . ?
C41 C36 F2 118.01(16) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.56(17) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.46(18) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.69(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.98(18) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 116.65(18) . . ?
C36 C41 H41 121.7 . . ?
C40 C41 H41 121.7 . . ?
C43 C42 F3 116.27(16) . . ?
C47 C42 F3 117.90(16) . . ?
C47 C42 C43 125.83(17) . . ?
C42 C43 H43 121.7 . . ?
C42 C43 C44 116.51(17) . . ?
C44 C43 H43 121.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.33(17) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.51(17) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.39(18) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 116.42(17) . . ?
C42 C47 H47 121.8 . . ?
C46 C47 H47 121.8 . . ?
C11 C15 H15 107.6 . . ?
C16 C15 C11 109.7(8) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 111.0(12) . . ?
C17 C15 C11 113.1(11) . . ?
C17 C15 H15 107.6 . . ?
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 . . ?
C11 C15A H15A 107.7 . . ?
C16A C15A C11 114.2(10) . . ?
C16A C15A H15A 107.7 . . ?
C16A C15A C17A 109.4(15) . . ?
C17A C15A C11 109.8(15) . . ?
C17A C15A H15A 107.7 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C49 C48 B1 126.63(14) . . ?
C53 C48 C49 113.37(14) . . ?
C53 C48 B1 119.62(14) . . ?
F4 C49 C48 121.29(14) . . ?
F4 C49 C50 114.88(14) . . ?
C50 C49 C48 123.83(15) . . ?
F5 C50 C49 120.63(15) . . ?
F5 C50 C51 119.42(15) . . ?
C51 C50 C49 119.94(15) . . ?
F6 C51 C50 119.96(15) . . ?
F6 C51 C52 120.94(15) . . ?
C52 C51 C50 119.10(15) . . ?
F7 C52 C51 120.25(15) . . ?
F7 C52 C53 120.87(15) . . ?
C51 C52 C53 118.88(15) . . ?
F8 C53 C48 119.45(14) . . ?
F8 C53 C52 115.69(14) . . ?
C52 C53 C48 124.85(15) . . ?
C55 C54 C59 113.17(15) . . ?
C55 C54 B1 127.97(15) . . ?
C59 C54 B1 118.64(14) . . ?
F9 C55 C54 121.05(15) . . ?
F9 C55 C56 115.07(14) . . ?
C56 C55 C54 123.88(16) . . ?
F10 C56 C55 120.61(16) . . ?
F10 C56 C57 119.34(16) . . ?
C57 C56 C55 120.05(16) . . ?
F11 C57 C56 120.39(16) . . ?
F11 C57 C58 120.73(17) . . ?
C56 C57 C58 118.88(16) . . ?
F12 C58 C57 119.90(16) . . ?
F12 C58 C59 121.24(16) . . ?
C57 C58 C59 118.86(16) . . ?
F13 C59 C54 118.89(14) . . ?
F13 C59 C58 115.97(15) . . ?
C58 C59 C54 125.13(16) . . ?
C61 C60 C65 113.38(15) . . ?
C61 C60 B1 126.56(14) . . ?
C65 C60 B1 119.58(14) . . ?
F14 C61 C60 121.36(14) . . ?
F14 C61 C62 114.91(15) . . ?
C62 C61 C60 123.72(16) . . ?
F15 C62 C61 120.10(16) . . ?
F15 C62 C63 119.80(15) . . ?
C63 C62 C61 120.10(16) . . ?
F16 C63 C62 120.58(18) . . ?
F16 C63 C64 120.72(17) . . ?
C62 C63 C64 118.68(16) . . ?
F17 C64 C63 119.91(16) . . ?
F17 C64 C65 120.56(17) . . ?
C63 C64 C65 119.53(16) . . ?
F18 C65 C60 119.46(15) . . ?
F18 C65 C64 115.96(15) . . ?
C64 C65 C60 124.57(17) . . ?
C67 C66 B1 118.42(14) . . ?
C71 C66 C67 113.42(15) . . ?
C71 C66 B1 127.97(14) . . ?
F19 C67 C66 119.32(14) . . ?
F19 C67 C68 116.25(15) . . ?
C68 C67 C66 124.42(15) . . ?
F20 C68 C67 121.03(15) . . ?
F20 C68 C69 119.24(15) . . ?
C69 C68 C67 119.72(16) . . ?
F21 C69 C68 120.29(17) . . ?
F21 C69 C70 121.06(16) . . ?
C68 C69 C70 118.65(16) . . ?
F22 C70 C69 119.72(15) . . ?
F22 C70 C71 120.43(16) . . ?
C69 C70 C71 119.85(16) . . ?
F23 C71 C66 121.36(15) . . ?
F23 C71 C70 114.76(14) . . ?
C66 C71 C70 123.88(16) . . ?
C54 B1 C48 114.56(12) . . ?
C54 B1 C66 101.91(12) . . ?
C60 B1 C48 101.60(12) . . ?
C60 B1 C54 112.30(13) . . ?
C60 B1 C66 114.71(13) . . ?
C66 B1 C48 112.30(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 F1 2.0392(11) . ?
Mg1 F2 2.0415(12) . ?
Mg1 F3 2.0533(12) . ?
Mg1 N1 2.0202(14) . ?
Mg1 N2 2.0123(14) . ?
F1 C30 1.404(2) . ?
F2 C36 1.411(2) . ?
F3 C42 1.3946(19) . ?
N1 C2 1.327(2) . ?
N1 C6 1.447(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.444(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(2) . ?
C2 C3 1.409(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(2) . ?
C4 C5 1.514(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.519(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.541(8) . ?
C11 C15A 1.524(12) . ?
C12 H12 1.0000 . ?
C12 C13 1.520(3) . ?
C12 C14 1.534(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 . ?
C18 C19 1.405(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.399(2) . ?
C19 C24 1.518(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C27 1.520(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.532(2) . ?
C24 C26 1.530(2) . ?
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 1.534(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 C31 1.370(3) . ?
C30 C35 1.371(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(3) . ?
C36 C41 1.369(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(3) . ?
C42 C47 1.364(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.516(10) . ?
C15 C17 1.518(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.523(12) . ?
C15A C17A 1.524(12) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
F4 C49 1.3508(19) . ?
F5 C50 1.3421(19) . ?
F6 C51 1.3403(19) . ?
F7 C52 1.3399(19) . ?
F8 C53 1.3513(18) . ?
F9 C55 1.3505(19) . ?
F10 C56 1.343(2) . ?
F11 C57 1.3418(19) . ?
F12 C58 1.340(2) . ?
F13 C59 1.3509(19) . ?
F14 C61 1.3419(19) . ?
F15 C62 1.346(2) . ?
F16 C63 1.339(2) . ?
F17 C64 1.346(2) . ?
F18 C65 1.351(2) . ?
F19 C67 1.3502(18) . ?
F20 C68 1.345(2) . ?
F21 C69 1.338(2) . ?
F22 C70 1.3435(19) . ?
F23 C71 1.3513(19) . ?
C48 C49 1.391(2) . ?
C48 C53 1.390(2) . ?
C48 B1 1.654(2) . ?
C49 C50 1.383(2) . ?
C50 C51 1.377(2) . ?
C51 C52 1.376(2) . ?
C52 C53 1.385(2) . ?
C54 C55 1.388(2) . ?
C54 C59 1.390(2) . ?
C54 B1 1.653(2) . ?
C55 C56 1.381(2) . ?
C56 C57 1.376(3) . ?
C57 C58 1.378(3) . ?
C58 C59 1.379(2) . ?
C60 C61 1.392(2) . ?
C60 C65 1.392(2) . ?
C60 B1 1.653(2) . ?
C61 C62 1.388(2) . ?
C62 C63 1.374(3) . ?
C63 C64 1.378(3) . ?
C64 C65 1.380(2) . ?
C66 C67 1.395(2) . ?
C66 C71 1.388(2) . ?
C66 B1 1.653(2) . ?
C67 C68 1.378(2) . ?
C68 C69 1.376(2) . ?
C69 C70 1.378(3) . ?
C70 C71 1.389(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
Mg1 F1 C30 C31 -22.6(2) . . . . ?
Mg1 F1 C30 C35 156.22(12) . . . . ?
Mg1 F2 C36 C37 128.43(18) . . . . ?
Mg1 F2 C36 C41 -51.8(3) . . . . ?
Mg1 F3 C42 C43 -138.4(3) . . . . ?
Mg1 F3 C42 C47 42.0(4) . . . . ?
Mg1 N1 C2 C1 -174.77(13) . . . . ?
Mg1 N1 C2 C3 6.0(2) . . . . ?
Mg1 N1 C6 C7 89.01(17) . . . . ?
Mg1 N1 C6 C11 -86.83(17) . . . . ?
Mg1 N2 C4 C3 -12.1(2) . . . . ?
Mg1 N2 C4 C5 169.99(11) . . . . ?
Mg1 N2 C18 C19 -80.16(17) . . . . ?
Mg1 N2 C18 C23 97.70(16) . . . . ?
F1 C30 C31 C32 178.29(15) . . . . ?
F1 C30 C35 C34 -178.32(14) . . . . ?
F2 C36 C37 C38 179.85(15) . . . . ?
F2 C36 C41 C40 179.90(15) . . . . ?
F3 C42 C43 C44 -179.79(16) . . . . ?
F3 C42 C47 C46 179.31(17) . . . . ?
N1 C2 C3 C4 13.3(3) . . . . ?
N1 C6 C7 C8 -177.25(15) . . . . ?
N1 C6 C7 C12 2.2(2) . . . . ?
N1 C6 C11 C10 176.77(15) . . . . ?
N1 C6 C11 C15 1.6(7) . . . . ?
N1 C6 C11 C15A -11.5(8) . . . . ?
N2 C18 C19 C20 177.47(15) . . . . ?
N2 C18 C19 C24 -3.8(2) . . . . ?
N2 C18 C23 C22 -176.67(15) . . . . ?
N2 C18 C23 C27 3.9(2) . . . . ?
C1 C2 C3 C4 -165.95(17) . . . . ?
C2 N1 C6 C7 -92.20(19) . . . . ?
C2 N1 C6 C11 91.96(19) . . . . ?
C2 C3 C4 N2 -9.8(3) . . . . ?
C2 C3 C4 C5 168.23(16) . . . . ?
C4 N2 C18 C19 99.47(18) . . . . ?
C4 N2 C18 C23 -82.68(19) . . . . ?
C6 N1 C2 C1 6.4(2) . . . . ?
C6 N1 C2 C3 -172.84(15) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 C7 C12 C13 -121.16(18) . . . . ?
C6 C7 C12 C14 115.8(2) . . . . ?
C6 C11 C15 C16 -99.6(11) . . . . ?
C6 C11 C15 C17 135.8(12) . . . . ?
C6 C11 C15A C16A -112.5(14) . . . . ?
C6 C11 C15A C17A 124.2(15) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
C7 C6 C11 C15 -174.2(7) . . . . ?
C7 C6 C11 C15A 172.7(7) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C13 58.3(2) . . . . ?
C8 C7 C12 C14 -64.7(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C6 0.3(3) . . . . ?
C9 C10 C11 C15 175.5(7) . . . . ?
C9 C10 C11 C15A -172.0(7) . . . . ?
C10 C11 C15 C16 85.3(13) . . . . ?
C10 C11 C15 C17 -39.3(15) . . . . ?
C10 C11 C15A C16A 59.4(18) . . . . ?
C10 C11 C15A C17A -64.0(16) . . . . ?
C11 C6 C7 C8 -1.5(2) . . . . ?
C11 C6 C7 C12 177.98(16) . . . . ?
C12 C7 C8 C9 -178.69(17) . . . . ?
C18 N2 C4 C3 168.28(15) . . . . ?
C18 N2 C4 C5 -9.6(2) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C18 C19 C24 C25 114.46(18) . . . . ?
C18 C19 C24 C26 -122.56(17) . . . . ?
C18 C23 C27 C28 -106.64(19) . . . . ?
C18 C23 C27 C29 130.71(18) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
C19 C18 C23 C27 -178.26(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 C25 -66.8(2) . . . . ?
C20 C19 C24 C26 56.2(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C21 C22 C23 C27 178.40(18) . . . . ?
C22 C23 C27 C28 73.9(2) . . . . ?
C22 C23 C27 C29 -48.7(2) . . . . ?
C23 C18 C19 C20 -0.3(2) . . . . ?
C23 C18 C19 C24 178.39(15) . . . . ?
C24 C19 C20 C21 -179.43(17) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C30 C35 C34 0.4(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C30 -0.2(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C36 C41 C40 -0.3(3) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
C41 C36 C37 C38 0.1(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C42 C47 C46 -0.3(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C45 C46 C47 C42 0.3(3) . . . . ?
C47 C42 C43 C44 -0.2(3) . . . . ?
F4 C49 C50 F5 1.4(2) . . . . ?
F4 C49 C50 C51 -179.03(15) . . . . ?
F5 C50 C51 F6 0.4(3) . . . . ?
F5 C50 C51 C52 179.55(15) . . . . ?
F6 C51 C52 F7 -0.7(3) . . . . ?
F6 C51 C52 C53 179.68(15) . . . . ?
F7 C52 C53 F8 -2.6(2) . . . . ?
F7 C52 C53 C48 178.70(15) . . . . ?
F9 C55 C56 F10 -0.7(2) . . . . ?
F9 C55 C56 C57 178.91(14) . . . . ?
F10 C56 C57 F11 0.1(2) . . . . ?
F10 C56 C57 C58 179.54(15) . . . . ?
F11 C57 C58 F12 -0.6(2) . . . . ?
F11 C57 C58 C59 179.52(15) . . . . ?
F12 C58 C59 F13 -0.1(2) . . . . ?
F12 C58 C59 C54 -178.95(15) . . . . ?
F14 C61 C62 F15 0.7(2) . . . . ?
F14 C61 C62 C63 -178.45(15) . . . . ?
F15 C62 C63 F16 -0.6(3) . . . . ?
F15 C62 C63 C64 -179.30(16) . . . . ?
F16 C63 C64 F17 1.9(3) . . . . ?
F16 C63 C64 C65 -177.79(16) . . . . ?
F17 C64 C65 F18 -2.4(2) . . . . ?
F17 C64 C65 C60 178.59(16) . . . . ?
F19 C67 C68 F20 -0.6(2) . . . . ?
F19 C67 C68 C69 178.55(15) . . . . ?
F20 C68 C69 F21 1.0(3) . . . . ?
F20 C68 C69 C70 -179.39(16) . . . . ?
F21 C69 C70 F22 -0.8(3) . . . . ?
F21 C69 C70 C71 179.08(16) . . . . ?
F22 C70 C71 F23 -1.7(2) . . . . ?
F22 C70 C71 C66 178.19(16) . . . . ?
C48 C49 C50 F5 -178.94(15) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C49 C48 C53 F8 -176.58(14) . . . . ?
C49 C48 C53 C52 2.1(2) . . . . ?
C49 C48 B1 C54 -134.62(16) . . . . ?
C49 C48 B1 C60 104.07(17) . . . . ?
C49 C48 B1 C66 -19.0(2) . . . . ?
C49 C50 C51 F6 -179.21(15) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 F7 -179.87(15) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C52 C53 F8 177.07(14) . . . . ?
C51 C52 C53 C48 -1.7(3) . . . . ?
C53 C48 C49 F4 178.06(14) . . . . ?
C53 C48 C49 C50 -1.6(2) . . . . ?
C53 C48 B1 C54 52.93(19) . . . . ?
C53 C48 B1 C60 -68.38(17) . . . . ?
C53 C48 B1 C66 168.57(14) . . . . ?
C54 C55 C56 F10 179.49(15) . . . . ?
C54 C55 C56 C57 -0.9(3) . . . . ?
C55 C54 C59 F13 179.39(13) . . . . ?
C55 C54 C59 C58 -1.8(2) . . . . ?
C55 C54 B1 C48 14.0(2) . . . . ?
C55 C54 B1 C60 129.24(16) . . . . ?
C55 C54 B1 C66 -107.51(17) . . . . ?
C55 C56 C57 F11 -179.51(15) . . . . ?
C55 C56 C57 C58 0.0(2) . . . . ?
C56 C57 C58 F12 179.93(15) . . . . ?
C56 C57 C58 C59 0.0(2) . . . . ?
C57 C58 C59 F13 179.83(14) . . . . ?
C57 C58 C59 C54 0.9(3) . . . . ?
C59 C54 C55 F9 -178.11(14) . . . . ?
C59 C54 C55 C56 1.7(2) . . . . ?
C59 C54 B1 C48 -171.76(14) . . . . ?
C59 C54 B1 C60 -56.53(18) . . . . ?
C59 C54 B1 C66 66.72(17) . . . . ?
C60 C61 C62 F15 179.28(15) . . . . ?
C60 C61 C62 C63 0.1(3) . . . . ?
C61 C60 C65 F18 -177.29(14) . . . . ?
C61 C60 C65 C64 1.7(2) . . . . ?
C61 C60 B1 C48 103.89(17) . . . . ?
C61 C60 B1 C54 -19.0(2) . . . . ?
C61 C60 B1 C66 -134.73(16) . . . . ?
C61 C62 C63 F16 178.56(16) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C62 C63 C64 F17 -179.45(16) . . . . ?
C62 C63 C64 C65 0.9(3) . . . . ?
C63 C64 C65 F18 177.21(15) . . . . ?
C63 C64 C65 C60 -1.8(3) . . . . ?
C65 C60 C61 F14 177.66(14) . . . . ?
C65 C60 C61 C62 -0.8(2) . . . . ?
C65 C60 B1 C48 -67.59(17) . . . . ?
C65 C60 B1 C54 169.54(14) . . . . ?
C65 C60 B1 C66 53.80(19) . . . . ?
C66 C67 C68 F20 -179.52(15) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C66 C71 F23 -177.54(14) . . . . ?
C67 C66 C71 C70 2.6(2) . . . . ?
C67 C66 B1 C48 -56.41(19) . . . . ?
C67 C66 B1 C54 66.66(17) . . . . ?
C67 C66 B1 C60 -171.74(14) . . . . ?
C67 C68 C69 F21 -178.13(16) . . . . ?
C67 C68 C69 C70 1.5(3) . . . . ?
C68 C69 C70 F22 179.65(16) . . . . ?
C68 C69 C70 C71 -0.5(3) . . . . ?
C69 C70 C71 F23 178.46(16) . . . . ?
C69 C70 C71 C66 -1.7(3) . . . . ?
C71 C66 C67 F19 179.53(14) . . . . ?
C71 C66 C67 C68 -1.6(2) . . . . ?
C71 C66 B1 C48 128.96(17) . . . . ?
C71 C66 B1 C54 -107.97(18) . . . . ?
C71 C66 B1 C60 13.6(2) . . . . ?
B1 C48 C49 F4 5.2(2) . . . . ?
B1 C48 C49 C50 -174.43(15) . . . . ?
B1 C48 C53 F8 -3.2(2) . . . . ?
B1 C48 C53 C52 175.53(15) . . . . ?
B1 C54 C55 F9 -3.6(2) . . . . ?
B1 C54 C55 C56 176.23(15) . . . . ?
B1 C54 C59 F13 4.3(2) . . . . ?
B1 C54 C59 C58 -176.81(15) . . . . ?
B1 C60 C61 F14 5.7(2) . . . . ?
B1 C60 C61 C62 -172.75(15) . . . . ?
B1 C60 C65 F18 -4.7(2) . . . . ?
B1 C60 C65 C64 174.20(16) . . . . ?
B1 C66 C67 F19 4.1(2) . . . . ?
B1 C66 C67 C68 -176.96(15) . . . . ?
B1 C66 C71 F23 -2.7(3) . . . . ?
B1 C66 C71 C70 177.44(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
3.9733 -1.9849 8.0116 0.0443 0.3520 -0.9391
1.0005 -9.9927 6.0218 0.2797 0.9741 -0.1351
-3.9728 -1.0128 -6.0054 0.0079 -0.0467 0.9160
-1.0199 -1.9825 11.0060 -0.4694 0.5582 -0.6227
-6.9753 -3.0049 -0.0037 -0.3924 0.3796 0.8785
0.0227 1.9820 -11.0073 0.3933 -0.5377 0.7303
-3.0150 -2.9822 12.0055 -0.6191 0.7124 -0.4397
1.9696 6.0134 5.9934 -0.3949 -0.3059 -0.9089
6.9995 -4.0061 -4.9850 0.9423 -0.0014 -0.2173
-6.9734 -0.0090 -3.0102 -0.4004 0.0398 0.9755
-7.0019 4.0078 5.9853 -0.9866 0.0360 0.1433
-0.9729 -3.0152 -7.9983 0.4188 -0.0199 0.8242
-0.0236 8.0096 3.9864 -0.5525 -0.4915 -0.6289
-5.9785 3.9896 -5.0170 -0.4233 -0.3647 0.8492
3.9749 8.0050 -0.0096 -0.0707 -0.7117 -0.7637
1.9858 8.9991 -3.0151 -0.1371 -0.8532 -0.3681
0.0009 8.9912 -7.0190 -0.1123 -0.9505 0.1431
-2.0150 9.0055 1.9813 -0.6632 -0.5984 -0.3073
3.9892 7.9948 -6.0115 0.1950 -0.9191 -0.3199
0.9839 -5.9845 10.0157 -0.0851 0.7975 -0.5975
0.0176 -10.0035 0.0186 0.4692 0.7872 0.4163
-4.0191 5.0149 8.9883 -0.9378 -0.0005 -0.4432
7.9915 -1.0045 -4.9892 0.8777 -0.2581 -0.4498
0.0133 5.9851 -10.0144 0.1613 -0.8180 0.4898
2.9967 7.9908 -8.0135 0.2074 -0.9678 -0.0643
6.9848 2.9981 -3.9976 0.5696 -0.5179 -0.5826
-1.9853 6.9860 -9.0186 -0.0822 -0.8212 0.5896
