#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:11:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127087.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_7127087
loop_
_publ_author_name
'Rösch, Bastian'
'Gentner, Thomas Xaver'
'Eyselein, Jonathan'
'Friedrich, Alexander'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 Mg-Mg bond polarization induced by a superbulky β-diketiminate ligand.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11402
_journal_page_last               11405
_journal_paper_doi               10.1039/d0cc05200k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C43 H69 I Mg N2'
_chemical_formula_sum            'C43 H69 I Mg N2'
_chemical_formula_weight         765.21
_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     direct
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8072(3)
_cell_length_b                   18.5224(3)
_cell_length_c                   21.5987(4)
_cell_measurement_reflns_used    11660
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.7180
_cell_measurement_theta_min      2.3990
_cell_volume                     4189.32(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5806
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  58.00   0.75   22.50    --   14.99 -99.00 -90.00  104
  2  ω     35.00 107.00   0.75   22.50    --   14.99 178.00  60.00   96
  3  ω    -16.00  50.00   0.75   22.50    --   14.99  38.00  90.00   88
  4  ω    -12.00  21.00   0.75   22.50    --  -14.37 -99.00 120.00   44
  5  ω     26.00  55.25   0.75   22.50    --  -14.37  57.00 150.00   39
;
_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      -0.0650955000
_diffrn_orient_matrix_UB_12      -0.0094649000
_diffrn_orient_matrix_UB_13      -0.0120756000
_diffrn_orient_matrix_UB_21      -0.0154300000
_diffrn_orient_matrix_UB_22      0.0368571000
_diffrn_orient_matrix_UB_23      -0.0068221000
_diffrn_orient_matrix_UB_31      0.0104642000
_diffrn_orient_matrix_UB_32      -0.0043955000
_diffrn_orient_matrix_UB_33      -0.0309261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.451
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0452
_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)+(0.0402P)²+5.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7869
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05200k2.cif
_cod_data_source_block           hasj190517a
_cod_depositor_comments
'Adding full bibliography for 7127086--7127091.cif.'
_cod_original_cell_volume        4189.32(15)
_cod_database_code               7127087
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C43H69IMgN2
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b), C35(H35a,
 H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,H38b,
 H38c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c)
;
_olex2_date_sample_data_collection 2019-05-17
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.689
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
Mg1 Mg 0.29788(10) 0.73517(5) 0.66750(4) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.2827(2) 0.74243(12) 0.57369(10) 0.0164(5) Uani 1 1 d . . . . .
N2 N 0.2930(2) 0.62778(12) 0.67453(10) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.2720(3) 0.68394(15) 0.53691(12) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.2713(3) 0.61362(14) 0.56206(13) 0.0183(6) Uani 1 1 d . . . . .
H2 H 0.259576 0.577272 0.530105 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2840(3) 0.58519(15) 0.62369(13) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.2578(3) 0.68411(15) 0.46284(13) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.2690(3) 0.75691(16) 0.43148(13) 0.0242(6) Uani 1 1 d . . . . .
H5A H 0.355074 0.776391 0.448221 0.036 Uiso 1 1 calc R U . . .
H5B H 0.206080 0.790520 0.440967 0.036 Uiso 1 1 calc R U . . .
H5C H 0.252926 0.750540 0.385130 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1238(3) 0.65390(17) 0.43067(14) 0.0275(7) Uani 1 1 d . . . . .
H6A H 0.058326 0.685390 0.440486 0.041 Uiso 1 1 calc R U . . .
H6B H 0.115221 0.605204 0.446855 0.041 Uiso 1 1 calc R U . . .
H6C H 0.113069 0.651971 0.384296 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3609(3) 0.63496(17) 0.44688(14) 0.0257(7) Uani 1 1 d . . . . .
H7A H 0.355612 0.637481 0.400976 0.039 Uiso 1 1 calc R U . . .
H7B H 0.347036 0.585064 0.458669 0.039 Uiso 1 1 calc R U . . .
H7C H 0.445559 0.651113 0.470852 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2940(3) 0.50049(15) 0.62502(14) 0.0219(6) Uani 1 1 d . . . . .
C9 C 0.1722(3) 0.46724(16) 0.58160(16) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.180768 0.414571 0.581360 0.046 Uiso 1 1 calc R U . . .
H9B H 0.160404 0.485747 0.538015 0.046 Uiso 1 1 calc R U . . .
H9C H 0.098205 0.480278 0.597838 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4085(3) 0.47923(16) 0.59881(15) 0.0284(7) Uani 1 1 d . . . . .
H10A H 0.485592 0.503136 0.623873 0.043 Uiso 1 1 calc R U . . .
H10B H 0.392806 0.494189 0.554023 0.043 Uiso 1 1 calc R U . . .
H10C H 0.420206 0.426765 0.601800 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3159(3) 0.46350(15) 0.69046(15) 0.0284(7) Uani 1 1 d . . . . .
H11A H 0.239510 0.468939 0.706773 0.043 Uiso 1 1 calc R U . . .
H11B H 0.389024 0.485880 0.720352 0.043 Uiso 1 1 calc R U . . .
H11C H 0.333247 0.412075 0.686019 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3036(3) 0.81565(14) 0.55631(12) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.4288(3) 0.83874(15) 0.55973(13) 0.0188(6) Uani 1 1 d . . . . .
C14 C 0.4503(3) 0.91211(16) 0.55108(13) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.534481 0.928550 0.553003 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3506(3) 0.96089(16) 0.53976(14) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.366588 1.010730 0.534860 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2278(3) 0.93733(16) 0.53557(14) 0.0252(6) Uani 1 1 d . . . . .
H16 H 0.159934 0.971332 0.526846 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2007(3) 0.86493(15) 0.54379(13) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.5388(3) 0.78501(16) 0.57116(13) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.499631 0.736357 0.559790 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6285(3) 0.79811(18) 0.52704(14) 0.0266(7) Uani 1 1 d . . . . .
H19A H 0.576570 0.809092 0.483503 0.032 Uiso 1 1 calc R U . . .
H19B H 0.682339 0.840834 0.542540 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7148(3) 0.7340(2) 0.52360(18) 0.0369(8) Uani 1 1 d . . . . .
H20A H 0.662300 0.691895 0.506867 0.055 Uiso 1 1 calc R U . . .
H20B H 0.767488 0.723204 0.566442 0.055 Uiso 1 1 calc R U . . .
H20C H 0.770131 0.745766 0.495258 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6119(3) 0.78116(17) 0.64267(14) 0.0264(7) Uani 1 1 d . . . . .
H21A H 0.550141 0.768680 0.668050 0.032 Uiso 1 1 calc R U . . .
H21B H 0.674716 0.741326 0.647941 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6818(3) 0.8493(2) 0.67037(15) 0.0357(8) Uani 1 1 d . . . . .
H22A H 0.740851 0.863708 0.644678 0.053 Uiso 1 1 calc R U . . .
H22B H 0.729954 0.840271 0.714450 0.053 Uiso 1 1 calc R U . . .
H22C H 0.619890 0.888117 0.669870 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0631(3) 0.83942(16) 0.53766(15) 0.0237(6) Uani 1 1 d . . . . .
H23 H 0.059461 0.787632 0.524251 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0268(3) 0.84170(17) 0.60237(16) 0.0282(7) Uani 1 1 d . . . . .
H24A H -0.056661 0.817393 0.597270 0.034 Uiso 1 1 calc R U . . .
H24B H 0.090887 0.813502 0.633790 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0180(4) 0.91676(18) 0.62974(18) 0.0378(8) Uani 1 1 d . . . . .
H25A H -0.053119 0.943144 0.602062 0.057 Uiso 1 1 calc R U . . .
H25B H 0.097892 0.942936 0.632118 0.057 Uiso 1 1 calc R U . . .
H25C H 0.003706 0.912502 0.672655 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0370(3) 0.87955(18) 0.48685(16) 0.0319(7) Uani 1 1 d . . . . .
H26A H -0.122750 0.862718 0.489053 0.038 Uiso 1 1 calc R U . . .
H26B H -0.031416 0.931661 0.497377 0.038 Uiso 1 1 calc R U . . .
C27 C -0.0251(3) 0.8705(2) 0.41962(17) 0.0396(8) Uani 1 1 d . . . . .
H27A H -0.091275 0.898979 0.390680 0.059 Uiso 1 1 calc R U . . .
H27B H -0.035461 0.819400 0.407598 0.059 Uiso 1 1 calc R U . . .
H27C H 0.059344 0.887092 0.416615 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2853(3) 0.60458(14) 0.73694(13) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.3928(3) 0.61212(15) 0.78864(13) 0.0195(6) Uani 1 1 d . . . . .
C30 C 0.3830(3) 0.58839(16) 0.84865(14) 0.0246(6) Uani 1 1 d . . . . .
H30 H 0.455615 0.591143 0.883909 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2706(3) 0.56118(16) 0.85768(14) 0.0252(6) Uani 1 1 d . . . . .
H31 H 0.267126 0.542890 0.898312 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1626(3) 0.56042(15) 0.80768(14) 0.0239(6) Uani 1 1 d . . . . .
H32 H 0.084115 0.544046 0.814960 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1666(3) 0.58315(15) 0.74689(13) 0.0201(6) Uani 1 1 d . . . . .
C34 C 0.5167(3) 0.64680(15) 0.78087(13) 0.0207(6) Uani 1 1 d . . . . .
H34 H 0.490486 0.684207 0.746754 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6024(3) 0.59406(17) 0.75646(15) 0.0270(7) Uani 1 1 d . . . . .
H35A H 0.553543 0.573948 0.715179 0.032 Uiso 1 1 calc R U . . .
H35B H 0.675646 0.621188 0.748197 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6535(3) 0.53216(18) 0.80099(18) 0.0357(8) Uani 1 1 d . . . . .
H36A H 0.707426 0.501318 0.781661 0.054 Uiso 1 1 calc R U . . .
H36B H 0.582068 0.503784 0.808481 0.054 Uiso 1 1 calc R U . . .
H36C H 0.704196 0.551220 0.841727 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5876(3) 0.68781(17) 0.84144(14) 0.0248(6) Uani 1 1 d . . . . .
H37A H 0.524259 0.714104 0.859122 0.030 Uiso 1 1 calc R U . . .
H37B H 0.631059 0.652416 0.873930 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6851(3) 0.74096(18) 0.82936(16) 0.0316(7) Uani 1 1 d . . . . .
H38A H 0.642873 0.776210 0.797200 0.047 Uiso 1 1 calc R U . . .
H38B H 0.750590 0.715043 0.813834 0.047 Uiso 1 1 calc R U . . .
H38C H 0.725219 0.766086 0.869198 0.047 Uiso 1 1 calc R U . . .
C39 C 0.0452(3) 0.58860(16) 0.69346(14) 0.0244(6) Uani 1 1 d . . . . .
H39 H 0.068505 0.575128 0.652948 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0003(3) 0.66754(17) 0.68631(17) 0.0329(7) Uani 1 1 d . . . . .
H40A H 0.068772 0.697154 0.676016 0.039 Uiso 1 1 calc R U . . .
H40B H -0.075133 0.670700 0.649458 0.039 Uiso 1 1 calc R U . . .
C41 C -0.0344(4) 0.7001(2) 0.7435(2) 0.0474(10) Uani 1 1 d . . . . .
H41A H -0.060631 0.750439 0.734295 0.071 Uiso 1 1 calc R U . . .
H41B H 0.039769 0.698395 0.780307 0.071 Uiso 1 1 calc R U . . .
H41C H -0.104957 0.672800 0.753205 0.071 Uiso 1 1 calc R U . . .
C42 C -0.0604(3) 0.53637(18) 0.70111(16) 0.0320(7) Uani 1 1 d . . . . .
H42A H -0.024823 0.486892 0.707371 0.038 Uiso 1 1 calc R U . . .
H42B H -0.088306 0.549712 0.739924 0.038 Uiso 1 1 calc R U . . .
C43 C -0.1769(3) 0.5364(2) 0.64359(18) 0.0415(9) Uani 1 1 d . . . . .
H43A H -0.148938 0.528225 0.604325 0.062 Uiso 1 1 calc R U . . .
H43B H -0.220430 0.583159 0.640969 0.062 Uiso 1 1 calc R U . . .
H43C H -0.235780 0.497939 0.648742 0.062 Uiso 1 1 calc R U . . .
I1 I 0.32409(2) 0.83215(2) 0.75669(2) 0.03134(8) Uani 1 1 d . . . A 1
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'
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 19 20 0.0757
4 -25 -7 0.0731
5 5 -30 0.1604
-4 -12 27 0.1942
-14 -4 -4 0.0396
-13 12 0 0.0536
-13 11 16 0.0645
-9 20 0 0.0693
1 26 0 0.0872
14 7 0 0.0435
11 8 12 0.0701
-4 4 30 0.1575
15 1 0 0.0418
9 -21 -5 0.0660
-10 -19 -3 0.0544
7 18 14 0.0671
-15 7 11 0.0526
9 20 -1 0.0737
7 14 18 0.0732
11 15 8 0.0536
14 -9 -1 0.0563
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
N1 Mg1 N2 98.47(10) . . ?
N1 Mg1 I1 132.27(8) . . ?
N2 Mg1 I1 129.24(7) . . ?
C1 N1 Mg1 121.59(18) . . ?
C1 N1 C12 127.4(2) . . ?
C12 N1 Mg1 110.43(17) . . ?
C3 N2 Mg1 121.57(18) . . ?
C3 N2 C28 125.8(2) . . ?
C28 N2 Mg1 112.22(17) . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 C4 125.4(2) . . ?
C2 C1 C4 112.7(2) . . ?
C1 C2 H2 112.7 . . ?
C3 C2 C1 134.5(3) . . ?
C3 C2 H2 112.7 . . ?
N2 C3 C2 121.8(2) . . ?
N2 C3 C8 125.7(2) . . ?
C2 C3 C8 112.4(2) . . ?
C5 C4 C1 117.1(2) . . ?
C5 C4 C6 106.7(2) . . ?
C5 C4 C7 106.4(2) . . ?
C6 C4 C1 107.6(2) . . ?
C7 C4 C1 109.4(2) . . ?
C7 C4 C6 109.5(2) . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 110.0(2) . . ?
C10 C8 C3 107.9(2) . . ?
C10 C8 C9 108.5(2) . . ?
C10 C8 C11 105.7(2) . . ?
C11 C8 C3 117.2(2) . . ?
C11 C8 C9 107.2(2) . . ?
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 119.0(2) . . ?
C13 C12 C17 121.1(3) . . ?
C17 C12 N1 119.5(3) . . ?
C12 C13 C18 120.9(2) . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C23 121.2(2) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C23 121.0(3) . . ?
C13 C18 H18 106.5 . . ?
C13 C18 C19 112.5(2) . . ?
C13 C18 C21 112.1(2) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C21 112.3(2) . . ?
C21 C18 H18 106.5 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.3(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.3 . . ?
C18 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C18 115.8(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
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 . . ?
C17 C23 H23 106.7 . . ?
C17 C23 C24 111.8(2) . . ?
C24 C23 H23 106.7 . . ?
C26 C23 C17 114.2(2) . . ?
C26 C23 H23 106.7 . . ?
C26 C23 C24 110.1(3) . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.5(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
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 . . ?
C23 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C23 115.2(3) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 119.1(2) . . ?
C29 C28 C33 120.8(3) . . ?
C33 C28 N2 119.6(2) . . ?
C28 C29 C34 121.9(2) . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C34 120.2(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C39 120.8(2) . . ?
C32 C33 C28 118.1(3) . . ?
C32 C33 C39 121.0(3) . . ?
C29 C34 H34 105.9 . . ?
C29 C34 C37 112.2(2) . . ?
C35 C34 C29 113.0(2) . . ?
C35 C34 H34 105.9 . . ?
C35 C34 C37 113.1(3) . . ?
C37 C34 H34 105.9 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.0(3) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 108.9 . . ?
C34 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C34 113.3(2) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 106.9 . . ?
C33 C39 C40 109.4(3) . . ?
C33 C39 C42 113.6(3) . . ?
C40 C39 H39 106.9 . . ?
C42 C39 H39 106.9 . . ?
C42 C39 C40 112.6(3) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.9(3) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 108.9 . . ?
C39 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C39 113.3(3) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Mg1 N1 1.997(2) . ?
Mg1 N2 1.997(2) . ?
Mg1 I1 2.5978(9) . ?
N1 C1 1.331(3) . ?
N1 C12 1.440(3) . ?
N2 C3 1.336(3) . ?
N2 C28 1.437(3) . ?
C1 C2 1.412(4) . ?
C1 C4 1.569(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(4) . ?
C3 C8 1.572(4) . ?
C4 C5 1.527(4) . ?
C4 C6 1.548(4) . ?
C4 C7 1.542(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.543(4) . ?
C8 C10 1.533(4) . ?
C8 C11 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.404(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.523(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C23 1.535(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(4) . ?
C18 C21 1.553(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.522(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.542(4) . ?
C23 C26 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.499(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.406(4) . ?
C28 C33 1.409(4) . ?
C29 C30 1.397(4) . ?
C29 C34 1.531(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 C39 1.521(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(4) . ?
C34 C37 1.542(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.537(4) . ?
C39 C42 1.536(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.503(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.535(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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 N1 C1 C2 -0.3(4) . . . . ?
Mg1 N1 C1 C4 179.1(2) . . . . ?
Mg1 N1 C12 C13 87.3(3) . . . . ?
Mg1 N1 C12 C17 -85.0(3) . . . . ?
Mg1 N2 C3 C2 -3.2(4) . . . . ?
Mg1 N2 C3 C8 173.1(2) . . . . ?
Mg1 N2 C28 C29 -71.6(3) . . . . ?
Mg1 N2 C28 C33 100.6(2) . . . . ?
N1 C1 C2 C3 -2.4(5) . . . . ?
N1 C1 C4 C5 5.7(4) . . . . ?
N1 C1 C4 C6 -114.4(3) . . . . ?
N1 C1 C4 C7 126.7(3) . . . . ?
N1 C12 C13 C14 -171.6(2) . . . . ?
N1 C12 C13 C18 9.7(4) . . . . ?
N1 C12 C17 C16 171.6(2) . . . . ?
N1 C12 C17 C23 -10.0(4) . . . . ?
N2 C3 C8 C9 122.8(3) . . . . ?
N2 C3 C8 C10 -119.0(3) . . . . ?
N2 C3 C8 C11 0.0(4) . . . . ?
N2 C28 C29 C30 -179.3(2) . . . . ?
N2 C28 C29 C34 2.2(4) . . . . ?
N2 C28 C33 C32 179.5(2) . . . . ?
N2 C28 C33 C39 -3.8(4) . . . . ?
C1 N1 C12 C13 -83.9(3) . . . . ?
C1 N1 C12 C17 103.8(3) . . . . ?
C1 C2 C3 N2 4.4(5) . . . . ?
C1 C2 C3 C8 -172.3(3) . . . . ?
C2 C1 C4 C5 -174.9(3) . . . . ?
C2 C1 C4 C6 65.1(3) . . . . ?
C2 C1 C4 C7 -53.8(3) . . . . ?
C2 C3 C8 C9 -60.7(3) . . . . ?
C2 C3 C8 C10 57.6(3) . . . . ?
C2 C3 C8 C11 176.6(3) . . . . ?
C3 N2 C28 C29 115.4(3) . . . . ?
C3 N2 C28 C33 -72.4(4) . . . . ?
C4 C1 C2 C3 178.1(3) . . . . ?
C12 N1 C1 C2 170.1(3) . . . . ?
C12 N1 C1 C4 -10.5(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C18 C19 135.6(3) . . . . ?
C12 C13 C18 C21 -96.7(3) . . . . ?
C12 C17 C23 C24 91.2(3) . . . . ?
C12 C17 C23 C26 -143.0(3) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C13 C12 C17 C23 177.8(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C18 C19 C20 -163.4(3) . . . . ?
C13 C18 C21 C22 -65.1(3) . . . . ?
C14 C13 C18 C19 -43.0(4) . . . . ?
C14 C13 C18 C21 84.7(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C15 C16 C17 C23 -178.8(3) . . . . ?
C16 C17 C23 C24 -90.5(3) . . . . ?
C16 C17 C23 C26 35.4(4) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C17 C12 C13 C18 -178.1(2) . . . . ?
C17 C23 C24 C25 67.4(3) . . . . ?
C17 C23 C26 C27 63.3(4) . . . . ?
C18 C13 C14 C15 179.0(3) . . . . ?
C19 C18 C21 C22 62.7(4) . . . . ?
C21 C18 C19 C20 69.0(3) . . . . ?
C24 C23 C26 C27 -169.9(3) . . . . ?
C26 C23 C24 C25 -60.7(4) . . . . ?
C28 N2 C3 C2 169.2(3) . . . . ?
C28 N2 C3 C8 -14.5(4) . . . . ?
C28 C29 C30 C31 -2.6(4) . . . . ?
C28 C29 C34 C35 -83.3(3) . . . . ?
C28 C29 C34 C37 147.4(3) . . . . ?
C28 C33 C39 C40 -77.5(3) . . . . ?
C28 C33 C39 C42 155.7(3) . . . . ?
C29 C28 C33 C32 -8.5(4) . . . . ?
C29 C28 C33 C39 168.3(3) . . . . ?
C29 C30 C31 C32 -3.4(5) . . . . ?
C29 C34 C35 C36 -64.3(3) . . . . ?
C29 C34 C37 C38 -162.0(3) . . . . ?
C30 C29 C34 C35 98.2(3) . . . . ?
C30 C29 C34 C37 -31.0(4) . . . . ?
C30 C31 C32 C33 3.6(5) . . . . ?
C31 C32 C33 C28 2.3(4) . . . . ?
C31 C32 C33 C39 -174.4(3) . . . . ?
C32 C33 C39 C40 99.2(3) . . . . ?
C32 C33 C39 C42 -27.6(4) . . . . ?
C33 C28 C29 C30 8.6(4) . . . . ?
C33 C28 C29 C34 -169.9(3) . . . . ?
C33 C39 C40 C41 -62.0(4) . . . . ?
C33 C39 C42 C43 -173.9(3) . . . . ?
C34 C29 C30 C31 176.0(3) . . . . ?
C35 C34 C37 C38 68.7(3) . . . . ?
C37 C34 C35 C36 64.5(3) . . . . ?
C40 C39 C42 C43 61.1(4) . . . . ?
C42 C39 C40 C41 65.4(4) . . . . ?
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
-5.7191 18.5982 20.3528 -0.0495 0.6349 -0.7710
3.8334 -24.8287 -7.2447 0.0729 -0.9248 0.3733
5.2225 4.6629 -29.7868 -0.0244 0.2945 0.9553
-3.9690 -11.9847 27.0053 0.0457 -0.5647 -0.8240
-13.9967 -4.3900 -3.6517 0.9968 0.0791 -0.0142
-13.2032 11.8071 0.2298 0.7449 0.6373 -0.1972
-13.1399 10.5749 15.5155 0.5679 0.4867 -0.6638
-9.3680 20.1328 -0.3080 0.4230 0.8887 -0.1770
0.5015 26.0872 0.2651 -0.2828 0.9520 -0.1176
14.2534 6.6890 0.1585 -0.9931 0.0255 0.1148
11.4384 7.6360 11.8327 -0.9598 0.0242 -0.2798
-4.2125 3.8650 30.1032 -0.1259 0.0021 -0.9920
14.7206 1.2986 0.2308 -0.9733 -0.1808 0.1412
8.7991 -21.3270 -4.6296 -0.3150 -0.8902 0.3290
-9.7561 -18.7824 -3.1098 0.8504 -0.5205 0.0766
6.6370 18.0866 13.6855 -0.7685 0.4708 -0.4333
-14.5272 6.9915 11.3877 0.7420 0.4042 -0.5349
9.4575 20.2276 -1.1808 -0.7928 0.6077 0.0466
6.9860 13.8225 17.6154 -0.7983 0.2815 -0.5324
10.5980 14.7500 7.8622 -0.9244 0.3265 -0.1971
13.8619 -9.3590 -0.6095 -0.8064 -0.5547 0.2050
