#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:05 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559822.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_1559822
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 I Mg N2, B C24 F20'
_chemical_formula_sum            'C65 H58 B F20 I Mg N2'
_chemical_formula_weight         1409.15
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-15
_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                 102.692(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7237(5)
_cell_length_b                   18.0226(4)
_cell_length_c                   18.7649(5)
_cell_measurement_reflns_used    16766
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      29.2140
_cell_measurement_theta_min      2.9980
_cell_volume                     6177.5(3)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  85.00   1.00   75.00    --   12.17  57.00 150.00  101
  2  ω    -16.00  85.00   1.00   75.00    --   12.17  57.00-120.00  101
  3  ω    -15.00  41.00   1.00   75.00    --   12.17 -99.00 120.00   56
;
_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      -0.0322704000
_diffrn_orient_matrix_UB_12      -0.0011093000
_diffrn_orient_matrix_UB_13      -0.0280645000
_diffrn_orient_matrix_UB_21      0.0215979000
_diffrn_orient_matrix_UB_22      -0.0007009000
_diffrn_orient_matrix_UB_23      -0.0266621000
_diffrn_orient_matrix_UB_31      0.0005455000
_diffrn_orient_matrix_UB_32      -0.0393460000
_diffrn_orient_matrix_UB_33      0.0012693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42831
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_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    1.515
_exptl_crystal_description       cube
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0388
_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)+(0.0359P)²+5.4222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11957
_reflns_number_total             15163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06321e2.cif
_cod_data_source_block           hasj191021a
_cod_depositor_comments
;Adding full bibliography for 1559817--1559822.cif.

 Adding full bibliography for 1559817--1559822.cif.
;
_cod_database_code               1559822
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C65H58BF20IMgN2
_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   0.959
_shelx_estimated_absorpt_t_min   0.897
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C30(H30), C33(H33), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C27(H27), C38(H38), C28(H28), C4(H4), C36(H36), C41(H41),
 C15(H15), C39(H39), C16(H16), C40(H40)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C7(H7A,H7B,
 H7C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C9(H9A,
 H9B,H9C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C1(H1A,H1B,H1C), C35(H35A,
 H35B,H35C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C)
;
_olex2_date_sample_data_collection 2019-10-21
_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.865
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
I1 I 0.19215(2) 0.39739(2) 0.32024(2) 0.02766(5) Uani 1 1 d . . . . .
Mg1 Mg 0.26445(5) 0.52008(5) 0.28508(5) 0.02841(19) Uani 1 1 d . . . . .
F16 F 0.72207(7) 0.72116(7) 0.19405(7) 0.0265(3) Uani 1 1 d . . . . .
F15 F 0.84019(7) 0.49628(7) 0.13557(7) 0.0259(3) Uani 1 1 d . . . . .
F11 F 0.86862(8) 0.72478(7) 0.26395(8) 0.0300(3) Uani 1 1 d . . . . .
F14 F 0.93651(7) 0.54236(7) 0.05920(7) 0.0284(3) Uani 1 1 d . . . . .
F20 F 0.69120(8) 0.46327(7) 0.14608(8) 0.0293(3) Uani 1 1 d . . . . .
F6 F 0.66936(7) 0.49436(7) 0.28718(8) 0.0279(3) Uani 1 1 d . . . . .
F17 F 0.61359(8) 0.74888(8) 0.07889(8) 0.0341(3) Uani 1 1 d . . . . .
F1 F 0.65686(7) 0.65086(7) 0.29901(8) 0.0282(3) Uani 1 1 d . . . . .
F13 F 0.99484(7) 0.68183(8) 0.08004(8) 0.0313(3) Uani 1 1 d . . . . .
F18 F 0.54297(7) 0.63475(9) -0.00330(8) 0.0346(3) Uani 1 1 d . . . . .
F5 F 0.91146(8) 0.60352(9) 0.36368(8) 0.0375(4) Uani 1 1 d . . . . .
F19 F 0.58368(8) 0.49273(8) 0.03407(8) 0.0357(3) Uani 1 1 d . . . . .
F12 F 0.95650(8) 0.77157(8) 0.18220(9) 0.0358(3) Uani 1 1 d . . . . .
F10 F 0.91900(8) 0.47552(8) 0.27631(8) 0.0367(4) Uani 1 1 d . . . . .
F2 F 0.66315(9) 0.70745(8) 0.42995(8) 0.0383(4) Uani 1 1 d . . . . .
F3 F 0.79336(11) 0.72084(9) 0.52814(8) 0.0496(4) Uani 1 1 d . . . . .
F7 F 0.67349(9) 0.35729(8) 0.33881(10) 0.0447(4) Uani 1 1 d . . . . .
N1 N 0.33179(10) 0.54551(9) 0.22258(10) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.29312(10) 0.59590(9) 0.36075(10) 0.0199(4) Uani 1 1 d . . . . .
F4 F 0.91766(10) 0.66799(11) 0.49246(9) 0.0535(5) Uani 1 1 d . . . . .
F8 F 0.79887(11) 0.27559(9) 0.35809(12) 0.0669(6) Uani 1 1 d . . . . .
F9 F 0.92066(10) 0.33804(11) 0.32623(12) 0.0674(6) Uani 1 1 d . . . . .
C24 C 0.31884(12) 0.49703(11) 0.16010(12) 0.0190(4) Uani 1 1 d . . . . .
C25 C 0.26109(12) 0.51380(12) 0.10065(12) 0.0195(4) Uani 1 1 d . . . . .
C12 C 0.25541(12) 0.58040(12) 0.41820(12) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.34334(12) 0.64734(12) 0.35689(12) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.37564(11) 0.60479(11) 0.23569(12) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.18164(13) 0.60146(13) 0.40899(13) 0.0250(5) Uani 1 1 d . . . . .
C57 C 0.59695(12) 0.62080(14) 0.05578(13) 0.0253(5) Uani 1 1 d . . . . .
C56 C 0.63272(13) 0.67808(13) 0.09719(13) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.35761(12) 0.42956(12) 0.16328(13) 0.0217(5) Uani 1 1 d . . . . .
C62 C 0.92880(12) 0.70260(13) 0.17161(13) 0.0247(5) Uani 1 1 d . . . . .
C55 C 0.68829(12) 0.66206(12) 0.15649(12) 0.0215(5) Uani 1 1 d . . . . .
C14 C 0.14278(14) 0.57569(14) 0.45922(14) 0.0305(5) Uani 1 1 d . . . . .
H14 H 0.0941 0.5897 0.4544 0.037 Uiso 1 1 calc R U . . .
C59 C 0.67402(12) 0.53586(12) 0.13451(13) 0.0227(5) Uani 1 1 d . . . . .
C63 C 0.94764(12) 0.65773(13) 0.11986(13) 0.0238(5) Uani 1 1 d . . . . .
C37 C 0.11971(13) 0.38862(12) 0.21664(13) 0.0233(5) Uani 1 1 d . . . . .
C42 C 0.79279(12) 0.49207(12) 0.27589(12) 0.0226(5) Uani 1 1 d . . . . .
C60 C 0.85025(12) 0.60656(12) 0.20592(12) 0.0206(4) Uani 1 1 d . . . . .
C64 C 0.91840(12) 0.58740(12) 0.10981(12) 0.0220(5) Uani 1 1 d . . . . .
C61 C 0.88214(12) 0.67637(12) 0.21360(13) 0.0233(5) Uani 1 1 d . . . . .
C58 C 0.61739(12) 0.54936(13) 0.07455(13) 0.0256(5) Uani 1 1 d . . . . .
C26 C 0.24317(13) 0.46254(13) 0.04446(13) 0.0251(5) Uani 1 1 d . . . . .
H26 H 0.2055 0.4731 0.0044 0.030 Uiso 1 1 calc R U . . .
C48 C 0.78448(12) 0.62496(12) 0.32251(13) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.28925(12) 0.53389(12) 0.47602(12) 0.0209(4) Uani 1 1 d . . . . .
C65 C 0.87006(12) 0.56462(12) 0.15131(12) 0.0210(5) Uani 1 1 d . . . . .
C49 C 0.72362(13) 0.65321(12) 0.34412(13) 0.0231(5) Uani 1 1 d . . . . .
C27 C 0.28039(13) 0.39571(13) 0.04682(14) 0.0271(5) Uani 1 1 d . . . . .
H27 H 0.2675 0.3617 0.0089 0.033 Uiso 1 1 calc R U . . .
C38 C 0.04669(13) 0.40335(12) 0.21325(13) 0.0253(5) Uani 1 1 d . . . . .
H38 H 0.0307 0.4187 0.2544 0.030 Uiso 1 1 calc R U . . .
C18 C 0.36940(13) 0.51029(13) 0.48583(13) 0.0242(5) Uani 1 1 d . . . . .
H18 H 0.3946 0.5492 0.4644 0.029 Uiso 1 1 calc R U . . .
C50 C 0.72589(15) 0.68471(12) 0.41240(14) 0.0295(6) Uani 1 1 d . . . . .
C28 C 0.33653(13) 0.37995(12) 0.10563(14) 0.0263(5) Uani 1 1 d . . . . .
H28 H 0.3611 0.3349 0.1069 0.032 Uiso 1 1 calc R U . . .
C4 C 0.37921(12) 0.64890(12) 0.29842(12) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.4127 0.6876 0.3019 0.027 Uiso 1 1 calc R U . . .
C30 C 0.42094(13) 0.41036(13) 0.22602(14) 0.0273(5) Uani 1 1 d . . . . .
H30 H 0.4301 0.4532 0.2589 0.033 Uiso 1 1 calc R U . . .
C54 C 0.71182(12) 0.59081(12) 0.17926(12) 0.0198(4) Uani 1 1 d . . . . .
C43 C 0.73341(13) 0.45739(13) 0.29500(13) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.42878(12) 0.62951(13) 0.18695(13) 0.0239(5) Uani 1 1 d . . . . .
C33 C 0.21910(13) 0.58649(12) 0.09880(13) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.2523 0.6231 0.1272 0.029 Uiso 1 1 calc R U . . .
C2 C 0.36576(15) 0.71161(12) 0.41296(13) 0.0286(5) Uani 1 1 d . . . . .
C36 C 0.14663(13) 0.36630(13) 0.15747(13) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.1963 0.3575 0.1613 0.031 Uiso 1 1 calc R U . . .
C21 C 0.14322(14) 0.64976(14) 0.34568(14) 0.0321(6) Uani 1 1 d . . . . .
H21 H 0.1789 0.6627 0.3165 0.039 Uiso 1 1 calc R U . . .
C41 C 0.09536(15) 0.35756(13) 0.09109(13) 0.0299(5) Uani 1 1 d . . . . .
H41 H 0.1112 0.3418 0.0500 0.036 Uiso 1 1 calc R U . . .
C15 C 0.17486(14) 0.52989(14) 0.51592(14) 0.0317(6) Uani 1 1 d . . . . .
H15 H 0.1479 0.5130 0.5488 0.038 Uiso 1 1 calc R U . . .
C31 C 0.40261(15) 0.34371(14) 0.26992(15) 0.0363(6) Uani 1 1 d . . . . .
H31A H 0.3962 0.3002 0.2396 0.054 Uiso 1 1 calc R U . . .
H31B H 0.3582 0.3536 0.2859 0.054 Uiso 1 1 calc R U . . .
H31C H 0.4419 0.3357 0.3116 0.054 Uiso 1 1 calc R U . . .
C47 C 0.85517(14) 0.44882(14) 0.28935(14) 0.0308(6) Uani 1 1 d . . . . .
C39 C -0.00203(13) 0.39451(13) 0.14651(14) 0.0288(5) Uani 1 1 d . . . . .
H39 H -0.0517 0.4039 0.1421 0.035 Uiso 1 1 calc R U . . .
C16 C 0.24749(13) 0.50898(13) 0.52409(13) 0.0276(5) Uani 1 1 d . . . . .
H16 H 0.2687 0.4778 0.5624 0.033 Uiso 1 1 calc R U . . .
C22 C 0.08037(15) 0.60684(18) 0.29639(15) 0.0423(7) Uani 1 1 d . . . . .
H22A H 0.0989 0.5613 0.2808 0.063 Uiso 1 1 calc R U . . .
H22B H 0.0596 0.6364 0.2544 0.063 Uiso 1 1 calc R U . . .
H22C H 0.0434 0.5959 0.3231 0.063 Uiso 1 1 calc R U . . .
C19 C 0.37635(14) 0.43822(14) 0.44488(16) 0.0349(6) Uani 1 1 d . . . . .
H19A H 0.3481 0.4000 0.4614 0.052 Uiso 1 1 calc R U . . .
H19B H 0.4268 0.4235 0.4541 0.052 Uiso 1 1 calc R U . . .
H19C H 0.3585 0.4459 0.3934 0.052 Uiso 1 1 calc R U . . .
C53 C 0.84827(14) 0.63097(14) 0.37645(14) 0.0295(5) Uani 1 1 d . . . . .
C7 C 0.41889(14) 0.59236(13) 0.11204(13) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.4280 0.5401 0.1184 0.043 Uiso 1 1 calc R U . . .
H7B H 0.4527 0.6135 0.0860 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3697 0.6001 0.0848 0.043 Uiso 1 1 calc R U . . .
C40 C 0.02444(15) 0.37133(14) 0.08587(14) 0.0321(6) Uani 1 1 d . . . . .
H40 H -0.0081 0.3654 0.0411 0.038 Uiso 1 1 calc R U . . .
C11 C 0.34498(18) 0.78566(13) 0.37217(15) 0.0399(7) Uani 1 1 d . . . . .
H11A H 0.3699 0.7896 0.3327 0.060 Uiso 1 1 calc R U . . .
H11B H 0.3591 0.8263 0.4054 0.060 Uiso 1 1 calc R U . . .
H11C H 0.2930 0.7872 0.3531 0.060 Uiso 1 1 calc R U . . .
C51 C 0.79091(17) 0.69039(14) 0.46180(14) 0.0349(6) Uani 1 1 d . . . . .
C20 C 0.40937(15) 0.50172(16) 0.56605(14) 0.0371(6) Uani 1 1 d . . . . .
H20A H 0.4047 0.5467 0.5920 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4602 0.4917 0.5686 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3882 0.4614 0.5877 0.056 Uiso 1 1 calc R U . . .
C44 C 0.73343(15) 0.38608(14) 0.32172(15) 0.0339(6) Uani 1 1 d . . . . .
C10 C 0.44919(16) 0.70929(15) 0.44351(15) 0.0408(7) Uani 1 1 d . . . . .
H10A H 0.4623 0.6628 0.4679 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4632 0.7493 0.4775 0.061 Uiso 1 1 calc R U . . .
H10C H 0.4740 0.7143 0.4041 0.061 Uiso 1 1 calc R U . . .
C9 C 0.41953(18) 0.71323(14) 0.17123(15) 0.0415(7) Uani 1 1 d . . . . .
H9A H 0.3692 0.7238 0.1496 0.062 Uiso 1 1 calc R U . . .
H9B H 0.4496 0.7277 0.1382 0.062 Uiso 1 1 calc R U . . .
H9C H 0.4341 0.7404 0.2161 0.062 Uiso 1 1 calc R U . . .
C52 C 0.85335(16) 0.66366(15) 0.44402(14) 0.0362(6) Uani 1 1 d . . . . .
C45 C 0.79711(17) 0.34505(15) 0.33203(17) 0.0434(7) Uani 1 1 d . . . . .
C46 C 0.85798(16) 0.37682(16) 0.31590(17) 0.0420(7) Uani 1 1 d . . . . .
C32 C 0.49150(14) 0.39435(16) 0.19935(16) 0.0379(6) Uani 1 1 d . . . . .
H32A H 0.5312 0.3865 0.2407 0.057 Uiso 1 1 calc R U . . .
H32B H 0.5025 0.4358 0.1715 0.057 Uiso 1 1 calc R U . . .
H32C H 0.4847 0.3508 0.1692 0.057 Uiso 1 1 calc R U . . .
B1 B 0.78493(14) 0.57847(14) 0.24623(14) 0.0202(5) Uani 1 1 d . . . . .
C34 C 0.15424(15) 0.57706(16) 0.13530(16) 0.0386(6) Uani 1 1 d . . . . .
H34A H 0.1198 0.5427 0.1076 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1308 0.6242 0.1372 0.058 Uiso 1 1 calc R U . . .
H34C H 0.1713 0.5584 0.1840 0.058 Uiso 1 1 calc R U . . .
C1 C 0.32892(17) 0.71210(14) 0.47845(14) 0.0377(7) Uani 1 1 d . . . . .
H1A H 0.2767 0.7131 0.4612 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3443 0.7552 0.5078 0.057 Uiso 1 1 calc R U . . .
H1C H 0.3427 0.6683 0.5072 0.057 Uiso 1 1 calc R U . . .
C35 C 0.19197(16) 0.61773(15) 0.02205(14) 0.0358(6) Uani 1 1 d . . . . .
H35A H 0.2320 0.6202 -0.0023 0.054 Uiso 1 1 calc R U . . .
H35B H 0.1725 0.6666 0.0252 0.054 Uiso 1 1 calc R U . . .
H35C H 0.1544 0.5860 -0.0050 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1139(2) 0.72173(18) 0.37104(18) 0.0627(10) Uani 1 1 d . . . . .
H23A H 0.0803 0.7104 0.4015 0.094 Uiso 1 1 calc R U . . .
H23B H 0.0890 0.7496 0.3293 0.094 Uiso 1 1 calc R U . . .
H23C H 0.1538 0.7505 0.3983 0.094 Uiso 1 1 calc R U . . .
C8 C 0.50666(14) 0.61361(19) 0.22989(16) 0.0450(7) Uani 1 1 d . . . . .
H8A H 0.5151 0.6391 0.2759 0.068 Uiso 1 1 calc R U . . .
H8B H 0.5411 0.6305 0.2024 0.068 Uiso 1 1 calc R U . . .
H8C H 0.5126 0.5612 0.2383 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
-6 23 9 0.0616
25 3 1 0.0381
25 -7 1 0.0491
-7 -2 26 0.0517
-26 0 4 0.0341
-26 -3 10 0.0428
-4 0 -25 0.0658
25 -1 1 0.0396
-18 18 2 0.0593
-25 -1 15 0.0442
-17 -1 24 0.0540
16 -4 16 0.0450
-1 -25 2 0.0862
9 -5 22 0.0445
-17 0 -16 0.0483
7 23 7 0.0658
-25 0 -1 0.0272
-12 22 6 0.0605
13 9 -23 0.0671
14 -4 -24 0.0622
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
C37 I1 Mg1 95.14(6) . . ?
N1 Mg1 I1 138.51(6) . . ?
N1 Mg1 N2 99.27(8) . . ?
N2 Mg1 I1 117.28(6) . . ?
C24 N1 Mg1 109.32(13) . . ?
C5 N1 Mg1 121.84(15) . . ?
C5 N1 C24 128.44(18) . . ?
C12 N2 Mg1 107.82(13) . . ?
C3 N2 Mg1 121.98(15) . . ?
C3 N2 C12 130.03(19) . . ?
C25 C24 N1 118.59(18) . . ?
C25 C24 C29 121.2(2) . . ?
C29 C24 N1 119.7(2) . . ?
C24 C25 C33 120.39(19) . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 C33 121.2(2) . . ?
C13 C12 N2 119.1(2) . . ?
C13 C12 C17 121.3(2) . . ?
C17 C12 N2 118.76(19) . . ?
N2 C3 C4 121.3(2) . . ?
N2 C3 C2 124.6(2) . . ?
C4 C3 C2 114.05(19) . . ?
N1 C5 C4 121.26(19) . . ?
N1 C5 C6 124.49(19) . . ?
C4 C5 C6 114.20(19) . . ?
C12 C13 C21 122.3(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C21 119.5(2) . . ?
F18 C57 C56 120.6(2) . . ?
F18 C57 C58 120.2(2) . . ?
C58 C57 C56 119.2(2) . . ?
F17 C56 C57 119.8(2) . . ?
F17 C56 C55 121.0(2) . . ?
C57 C56 C55 119.2(2) . . ?
C24 C29 C30 122.5(2) . . ?
C28 C29 C24 117.7(2) . . ?
C28 C29 C30 119.8(2) . . ?
F12 C62 C63 120.0(2) . . ?
F12 C62 C61 120.2(2) . . ?
C63 C62 C61 119.8(2) . . ?
F16 C55 C56 116.05(19) . . ?
F16 C55 C54 119.0(2) . . ?
C56 C55 C54 124.9(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
F20 C59 C58 114.3(2) . . ?
F20 C59 C54 121.4(2) . . ?
C58 C59 C54 124.3(2) . . ?
F13 C63 C62 120.4(2) . . ?
F13 C63 C64 120.6(2) . . ?
C62 C63 C64 119.0(2) . . ?
C38 C37 I1 117.13(17) . . ?
C36 C37 I1 119.21(17) . . ?
C36 C37 C38 123.6(2) . . ?
C43 C42 B1 119.66(19) . . ?
C47 C42 C43 113.0(2) . . ?
C47 C42 B1 127.2(2) . . ?
C61 C60 C65 113.1(2) . . ?
C61 C60 B1 125.1(2) . . ?
C65 C60 B1 121.06(19) . . ?
F14 C64 C63 119.8(2) . . ?
F14 C64 C65 121.1(2) . . ?
C63 C64 C65 119.1(2) . . ?
F11 C61 C62 114.7(2) . . ?
F11 C61 C60 121.1(2) . . ?
C62 C61 C60 124.2(2) . . ?
F19 C58 C57 120.0(2) . . ?
F19 C58 C59 120.4(2) . . ?
C57 C58 C59 119.7(2) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C49 C48 C53 112.8(2) . . ?
C49 C48 B1 126.7(2) . . ?
C53 C48 B1 120.1(2) . . ?
C12 C17 C18 121.44(19) . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 120.5(2) . . ?
F15 C65 C60 119.37(19) . . ?
F15 C65 C64 115.90(19) . . ?
C64 C65 C60 124.7(2) . . ?
F1 C49 C48 120.9(2) . . ?
F1 C49 C50 115.3(2) . . ?
C48 C49 C50 123.9(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C37 C38 H38 121.1 . . ?
C37 C38 C39 117.9(2) . . ?
C39 C38 H38 121.1 . . ?
C17 C18 H18 107.4 . . ?
C17 C18 C20 113.6(2) . . ?
C19 C18 C17 111.41(19) . . ?
C19 C18 H18 107.4 . . ?
C19 C18 C20 109.3(2) . . ?
C20 C18 H18 107.4 . . ?
F2 C50 C49 119.7(2) . . ?
F2 C50 C51 120.4(2) . . ?
C51 C50 C49 119.9(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C3 C4 C5 134.2(2) . . ?
C3 C4 H4 112.9 . . ?
C5 C4 H4 112.9 . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C31 111.5(2) . . ?
C29 C30 C32 111.8(2) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 109.7(2) . . ?
C32 C30 H30 107.9 . . ?
C55 C54 B1 120.59(19) . . ?
C59 C54 C55 112.8(2) . . ?
C59 C54 B1 126.12(19) . . ?
F6 C43 C42 119.4(2) . . ?
F6 C43 C44 115.3(2) . . ?
C44 C43 C42 125.2(2) . . ?
C7 C6 C5 116.75(19) . . ?
C7 C6 C9 105.47(19) . . ?
C9 C6 C5 109.5(2) . . ?
C8 C6 C5 107.16(19) . . ?
C8 C6 C7 108.1(2) . . ?
C8 C6 C9 109.8(2) . . ?
C25 C33 H33 107.7 . . ?
C25 C33 C34 110.53(19) . . ?
C25 C33 C35 113.7(2) . . ?
C34 C33 H33 107.7 . . ?
C35 C33 H33 107.7 . . ?
C35 C33 C34 109.4(2) . . ?
C11 C2 C3 107.84(19) . . ?
C10 C2 C3 109.3(2) . . ?
C10 C2 C11 109.4(2) . . ?
C1 C2 C3 116.3(2) . . ?
C1 C2 C11 106.4(2) . . ?
C1 C2 C10 107.4(2) . . ?
C37 C36 H36 121.7 . . ?
C37 C36 C41 116.6(2) . . ?
C41 C36 H36 121.7 . . ?
C13 C21 H21 108.0 . . ?
C13 C21 C22 110.5(2) . . ?
C13 C21 C23 112.6(2) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 109.6(2) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(2) . . ?
C40 C41 H41 119.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
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 . . ?
F10 C47 C42 120.6(2) . . ?
F10 C47 C46 115.5(2) . . ?
C42 C47 C46 123.9(2) . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
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 . . ?
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 . . ?
F5 C53 C48 119.2(2) . . ?
F5 C53 C52 115.6(2) . . ?
C52 C53 C48 125.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F3 C51 C50 120.1(2) . . ?
F3 C51 C52 120.5(3) . . ?
C50 C51 C52 119.3(2) . . ?
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 . . ?
F7 C44 C43 121.0(2) . . ?
F7 C44 C45 120.2(2) . . ?
C43 C44 C45 118.8(2) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F4 C52 C53 121.1(3) . . ?
F4 C52 C51 120.0(2) . . ?
C51 C52 C53 118.8(2) . . ?
F8 C45 C44 120.2(3) . . ?
F8 C45 C46 121.1(3) . . ?
C46 C45 C44 118.7(2) . . ?
F9 C46 C47 120.1(3) . . ?
F9 C46 C45 119.6(2) . . ?
C45 C46 C47 120.2(2) . . ?
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 . . ?
C42 B1 C60 115.07(18) . . ?
C42 B1 C48 101.68(17) . . ?
C42 B1 C54 112.35(18) . . ?
C60 B1 C48 112.61(18) . . ?
C60 B1 C54 100.54(17) . . ?
C54 B1 C48 115.22(18) . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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
I1 Mg1 2.7476(8) . ?
I1 C37 2.118(2) . ?
Mg1 N1 1.9558(19) . ?
Mg1 N2 1.9588(19) . ?
F16 C55 1.355(3) . ?
F15 C65 1.358(2) . ?
F11 C61 1.350(3) . ?
F14 C64 1.348(2) . ?
F20 C59 1.353(2) . ?
F6 C43 1.352(3) . ?
F17 C56 1.349(3) . ?
F1 C49 1.348(3) . ?
F13 C63 1.348(2) . ?
F18 C57 1.350(3) . ?
F5 C53 1.352(3) . ?
F19 C58 1.344(3) . ?
F12 C62 1.345(3) . ?
F10 C47 1.360(3) . ?
F2 C50 1.351(3) . ?
F3 C51 1.352(3) . ?
F7 C44 1.338(3) . ?
N1 C24 1.439(3) . ?
N1 C5 1.337(3) . ?
N2 C12 1.440(3) . ?
N2 C3 1.334(3) . ?
F4 C52 1.342(3) . ?
F8 C45 1.342(3) . ?
F9 C46 1.343(3) . ?
C24 C25 1.405(3) . ?
C24 C29 1.411(3) . ?
C25 C26 1.387(3) . ?
C25 C33 1.524(3) . ?
C12 C13 1.406(3) . ?
C12 C17 1.407(3) . ?
C3 C4 1.407(3) . ?
C3 C2 1.559(3) . ?
C5 C4 1.410(3) . ?
C5 C6 1.557(3) . ?
C13 C14 1.391(3) . ?
C13 C21 1.520(3) . ?
C57 C56 1.375(3) . ?
C57 C58 1.367(3) . ?
C56 C55 1.377(3) . ?
C29 C28 1.392(3) . ?
C29 C30 1.516(3) . ?
C62 C63 1.368(3) . ?
C62 C61 1.382(3) . ?
C55 C54 1.394(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C59 C58 1.388(3) . ?
C59 C54 1.388(3) . ?
C63 C64 1.377(3) . ?
C37 C38 1.380(3) . ?
C37 C36 1.377(3) . ?
C42 C43 1.389(3) . ?
C42 C47 1.381(3) . ?
C42 B1 1.649(3) . ?
C60 C61 1.387(3) . ?
C60 C65 1.388(3) . ?
C60 B1 1.652(3) . ?
C64 C65 1.380(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C48 C49 1.387(3) . ?
C48 C53 1.390(3) . ?
C48 B1 1.660(3) . ?
C17 C18 1.532(3) . ?
C17 C16 1.392(3) . ?
C49 C50 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.529(3) . ?
C18 C20 1.535(3) . ?
C50 C51 1.362(4) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.537(3) . ?
C30 C32 1.539(3) . ?
C54 B1 1.657(3) . ?
C43 C44 1.379(3) . ?
C6 C7 1.531(3) . ?
C6 C9 1.540(3) . ?
C6 C8 1.530(4) . ?
C33 H33 0.9800 . ?
C33 C34 1.529(3) . ?
C33 C35 1.526(3) . ?
C2 C11 1.545(3) . ?
C2 C10 1.542(4) . ?
C2 C1 1.536(3) . ?
C36 H36 0.9300 . ?
C36 C41 1.404(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.536(4) . ?
C21 C23 1.525(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.333(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C47 C46 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(4) . ?
C16 H16 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C53 C52 1.382(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C40 H40 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C51 C52 1.372(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C44 C45 1.380(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C45 C46 1.368(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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
I1 C37 C38 C39 -177.06(16) . . . . ?
I1 C37 C36 C41 176.59(16) . . . . ?
Mg1 N1 C24 C25 81.9(2) . . . . ?
Mg1 N1 C24 C29 -90.2(2) . . . . ?
Mg1 N1 C5 C4 4.6(3) . . . . ?
Mg1 N1 C5 C6 -178.11(16) . . . . ?
Mg1 N2 C12 C13 -79.3(2) . . . . ?
Mg1 N2 C12 C17 90.1(2) . . . . ?
Mg1 N2 C3 C4 -1.0(3) . . . . ?
Mg1 N2 C3 C2 176.67(17) . . . . ?
F16 C55 C54 C59 -178.05(18) . . . . ?
F16 C55 C54 B1 -5.8(3) . . . . ?
F14 C64 C65 F15 -2.8(3) . . . . ?
F14 C64 C65 C60 178.0(2) . . . . ?
F20 C59 C58 F19 1.0(3) . . . . ?
F20 C59 C58 C57 -177.6(2) . . . . ?
F20 C59 C54 C55 177.21(19) . . . . ?
F20 C59 C54 B1 5.5(3) . . . . ?
F6 C43 C44 F7 -0.5(4) . . . . ?
F6 C43 C44 C45 -179.3(2) . . . . ?
F17 C56 C55 F16 -0.5(3) . . . . ?
F17 C56 C55 C54 -179.8(2) . . . . ?
F1 C49 C50 F2 2.6(3) . . . . ?
F1 C49 C50 C51 -179.4(2) . . . . ?
F13 C63 C64 F14 -0.6(3) . . . . ?
F13 C63 C64 C65 -179.8(2) . . . . ?
F18 C57 C56 F17 0.3(3) . . . . ?
F18 C57 C56 C55 -179.02(19) . . . . ?
F18 C57 C58 F19 0.0(3) . . . . ?
F18 C57 C58 C59 178.6(2) . . . . ?
F5 C53 C52 F4 0.8(4) . . . . ?
F5 C53 C52 C51 -177.7(2) . . . . ?
F12 C62 C63 F13 1.0(3) . . . . ?
F12 C62 C63 C64 -179.8(2) . . . . ?
F12 C62 C61 F11 -0.4(3) . . . . ?
F12 C62 C61 C60 179.1(2) . . . . ?
F10 C47 C46 F9 -0.8(4) . . . . ?
F10 C47 C46 C45 178.9(3) . . . . ?
F2 C50 C51 F3 -1.9(3) . . . . ?
F2 C50 C51 C52 176.9(2) . . . . ?
F3 C51 C52 F4 -0.4(4) . . . . ?
F3 C51 C52 C53 178.1(2) . . . . ?
F7 C44 C45 F8 1.1(5) . . . . ?
F7 C44 C45 C46 -178.2(3) . . . . ?
N1 C24 C25 C26 -172.39(18) . . . . ?
N1 C24 C25 C33 7.1(3) . . . . ?
N1 C24 C29 C28 171.58(19) . . . . ?
N1 C24 C29 C30 -9.2(3) . . . . ?
N1 C5 C4 C3 -1.7(4) . . . . ?
N1 C5 C6 C7 12.4(3) . . . . ?
N1 C5 C6 C9 132.0(2) . . . . ?
N1 C5 C6 C8 -108.9(3) . . . . ?
N2 C12 C13 C14 169.8(2) . . . . ?
N2 C12 C13 C21 -9.0(3) . . . . ?
N2 C12 C17 C18 10.3(3) . . . . ?
N2 C12 C17 C16 -169.0(2) . . . . ?
N2 C3 C4 C5 -0.4(4) . . . . ?
N2 C3 C2 C11 -116.5(2) . . . . ?
N2 C3 C2 C10 124.7(2) . . . . ?
N2 C3 C2 C1 2.9(3) . . . . ?
F8 C45 C46 F9 0.0(5) . . . . ?
F8 C45 C46 C47 -179.7(3) . . . . ?
C24 N1 C5 C4 176.6(2) . . . . ?
C24 N1 C5 C6 -6.1(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C24 C25 C33 C34 -89.4(3) . . . . ?
C24 C25 C33 C35 147.2(2) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C24 C29 C30 C31 114.6(2) . . . . ?
C24 C29 C30 C32 -122.3(2) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C25 C24 C29 C30 179.0(2) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C12 N2 C3 C4 173.7(2) . . . . ?
C12 N2 C3 C2 -8.7(4) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C21 C22 116.4(3) . . . . ?
C12 C13 C21 C23 -120.6(3) . . . . ?
C12 C17 C18 C19 -90.1(3) . . . . ?
C12 C17 C18 C20 145.9(2) . . . . ?
C12 C17 C16 C15 -0.7(3) . . . . ?
C3 N2 C12 C13 105.5(3) . . . . ?
C3 N2 C12 C17 -85.1(3) . . . . ?
C5 N1 C24 C25 -90.9(3) . . . . ?
C5 N1 C24 C29 97.1(3) . . . . ?
C13 C12 C17 C18 179.5(2) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C57 C56 C55 F16 178.82(19) . . . . ?
C57 C56 C55 C54 -0.5(3) . . . . ?
C56 C57 C58 F19 -179.1(2) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C56 C55 C54 C59 1.3(3) . . . . ?
C56 C55 C54 B1 173.6(2) . . . . ?
C29 C24 C25 C26 -0.5(3) . . . . ?
C29 C24 C25 C33 179.04(19) . . . . ?
C62 C63 C64 F14 -179.8(2) . . . . ?
C62 C63 C64 C65 1.1(3) . . . . ?
C55 C54 B1 C42 167.91(19) . . . . ?
C55 C54 B1 C60 -69.2(2) . . . . ?
C55 C54 B1 C48 52.1(3) . . . . ?
C14 C13 C21 C22 -62.3(3) . . . . ?
C14 C13 C21 C23 60.6(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C59 C54 B1 C42 -20.9(3) . . . . ?
C59 C54 B1 C60 101.9(2) . . . . ?
C59 C54 B1 C48 -136.8(2) . . . . ?
C63 C62 C61 F11 178.6(2) . . . . ?
C63 C62 C61 C60 -1.9(4) . . . . ?
C63 C64 C65 F15 176.35(19) . . . . ?
C63 C64 C65 C60 -2.9(4) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C37 C36 C41 C40 0.9(3) . . . . ?
C42 C43 C44 F7 179.9(2) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C42 C47 C46 F9 178.8(3) . . . . ?
C42 C47 C46 C45 -1.5(5) . . . . ?
C61 C62 C63 F13 -178.0(2) . . . . ?
C61 C62 C63 C64 1.2(3) . . . . ?
C61 C60 C65 F15 -177.02(19) . . . . ?
C61 C60 C65 C64 2.2(3) . . . . ?
C61 C60 B1 C42 -140.7(2) . . . . ?
C61 C60 B1 C48 -24.8(3) . . . . ?
C61 C60 B1 C54 98.4(2) . . . . ?
C58 C57 C56 F17 179.4(2) . . . . ?
C58 C57 C56 C55 0.1(3) . . . . ?
C58 C59 C54 C55 -1.7(3) . . . . ?
C58 C59 C54 B1 -173.5(2) . . . . ?
C26 C25 C33 C34 90.1(3) . . . . ?
C26 C25 C33 C35 -33.3(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C48 C49 C50 F2 -176.7(2) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C48 C53 C52 F4 -179.0(2) . . . . ?
C48 C53 C52 C51 2.5(4) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C17 C12 C13 C21 -178.1(2) . . . . ?
C65 C60 C61 F11 179.7(2) . . . . ?
C65 C60 C61 C62 0.2(3) . . . . ?
C65 C60 B1 C42 49.7(3) . . . . ?
C65 C60 B1 C48 165.6(2) . . . . ?
C65 C60 B1 C54 -71.2(2) . . . . ?
C49 C48 C53 F5 177.9(2) . . . . ?
C49 C48 C53 C52 -2.3(4) . . . . ?
C49 C48 B1 C42 -100.6(2) . . . . ?
C49 C48 B1 C60 135.7(2) . . . . ?
C49 C48 B1 C54 21.1(3) . . . . ?
C49 C50 C51 F3 -179.9(2) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
C38 C37 C36 C41 -0.9(3) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C18 C17 C16 C15 180.0(2) . . . . ?
C50 C51 C52 F4 -179.1(2) . . . . ?
C50 C51 C52 C53 -0.6(4) . . . . ?
C28 C29 C30 C31 -66.2(3) . . . . ?
C28 C29 C30 C32 56.9(3) . . . . ?
C4 C3 C2 C11 61.3(3) . . . . ?
C4 C3 C2 C10 -57.5(3) . . . . ?
C4 C3 C2 C1 -179.3(2) . . . . ?
C4 C5 C6 C7 -170.2(2) . . . . ?
C4 C5 C6 C9 -50.5(3) . . . . ?
C4 C5 C6 C8 68.5(3) . . . . ?
C30 C29 C28 C27 -178.6(2) . . . . ?
C54 C59 C58 F19 180.0(2) . . . . ?
C54 C59 C58 C57 1.4(4) . . . . ?
C43 C42 C47 F10 -177.5(2) . . . . ?
C43 C42 C47 C46 2.9(4) . . . . ?
C43 C42 B1 C60 -165.2(2) . . . . ?
C43 C42 B1 C48 72.8(3) . . . . ?
C43 C42 B1 C54 -50.9(3) . . . . ?
C43 C44 C45 F8 179.9(3) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C6 C5 C4 C3 -179.2(2) . . . . ?
C33 C25 C26 C27 -178.7(2) . . . . ?
C2 C3 C4 C5 -178.3(2) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C36 C41 C40 C39 -0.5(4) . . . . ?
C21 C13 C14 C15 177.9(2) . . . . ?
C47 C42 C43 F6 177.7(2) . . . . ?
C47 C42 C43 C44 -2.8(4) . . . . ?
C47 C42 B1 C60 19.5(3) . . . . ?
C47 C42 B1 C48 -102.5(3) . . . . ?
C47 C42 B1 C54 133.7(2) . . . . ?
C16 C17 C18 C19 89.2(3) . . . . ?
C16 C17 C18 C20 -34.8(3) . . . . ?
C53 C48 C49 F1 -178.93(19) . . . . ?
C53 C48 C49 C50 0.3(3) . . . . ?
C53 C48 B1 C42 71.3(2) . . . . ?
C53 C48 B1 C60 -52.4(3) . . . . ?
C53 C48 B1 C54 -167.0(2) . . . . ?
C44 C45 C46 F9 179.4(3) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
B1 C42 C43 F6 1.7(3) . . . . ?
B1 C42 C43 C44 -178.7(2) . . . . ?
B1 C42 C47 F10 -1.9(4) . . . . ?
B1 C42 C47 C46 178.5(3) . . . . ?
B1 C60 C61 F11 9.3(3) . . . . ?
B1 C60 C61 C62 -170.1(2) . . . . ?
B1 C60 C65 F15 -6.3(3) . . . . ?
B1 C60 C65 C64 173.0(2) . . . . ?
B1 C48 C49 F1 -6.5(3) . . . . ?
B1 C48 C49 C50 172.7(2) . . . . ?
B1 C48 C53 F5 5.0(3) . . . . ?
B1 C48 C53 C52 -175.2(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
-6.0628 23.4111 9.4035 -0.0942 -0.3981 -0.9125
25.2916 3.4176 0.9549 -0.8468 0.5184 -0.1195
24.5148 -6.7532 1.2545 -0.8188 0.5008 0.2807
-6.7749 -2.0000 26.3639 -0.5190 -0.8478 0.1085
-26.3555 -0.4522 4.4638 0.7257 -0.6879 0.0091
-25.8897 -2.8648 9.8126 0.5633 -0.8188 0.1110
-4.1255 -0.2155 -24.5919 0.8235 0.5667 -0.0250
25.4359 -1.4915 1.1214 -0.8506 0.5205 0.0740
-18.3834 18.1532 2.4841 0.5034 -0.4760 -0.7211
-24.6253 -0.6750 14.6960 0.3830 -0.9232 0.0318
-16.5831 -0.7743 23.7257 -0.1298 -0.9902 0.0515
16.3474 -4.0198 16.2515 -0.9792 -0.0774 0.1877
-0.6980 -25.2998 2.3598 -0.0156 -0.0603 0.9981
9.2336 -5.1732 21.5735 -0.8977 -0.3721 0.2360
-16.6063 -0.1972 -16.4093 0.9966 0.0790 -0.0221
7.4774 22.8829 6.8583 -0.4592 -0.0374 -0.8876
-25.4923 0.0866 -1.0779 0.8528 -0.5219 -0.0187
-12.0599 22.2939 6.3587 0.1860 -0.4456 -0.8757
13.3334 8.6309 -23.4230 0.2175 0.9064 -0.3620
14.2829 -3.9140 -24.4906 0.2307 0.9642 0.1307
