#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:33:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705032.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_7705032
loop_
_publ_author_name
'Bakewell, Clare'
_publ_section_title
;
 Magnesium hydrides bearing sterically demanding amidinate ligands:
 synthesis, reactivity and catalytic application.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11354
_journal_page_last               11360
_journal_paper_doi               10.1039/d0dt02523b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C59 H69 Mg N3 Si2'
_chemical_formula_sum            'C59 H69 Mg N3 Si2'
_chemical_formula_weight         900.66
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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     direct
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.5417(18)
_cell_angle_beta                 99.133(2)
_cell_angle_gamma                116.233(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3496(3)
_cell_length_b                   12.7732(3)
_cell_length_c                   19.2070(4)
_cell_measurement_reflns_used    22460
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1540
_cell_measurement_theta_min      4.0560
_cell_volume                     2612.97(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -10.00   1.00    1.00    --  -42.62 -77.00 -90.00  102
  2  ω   -117.00 -10.00   1.00    1.00    --  -42.62 -77.00  60.00  107
  3  ω    -74.00 -17.00   1.00    1.00    --  -42.62 -77.00 150.00   57
  4  ω    -65.00  29.00   1.00    1.00    --  -42.62  57.00-180.00   94
  5  ω    -50.00 -14.00   1.00    1.00    --  -42.62 -57.00 150.00   36
  6  ω    -68.00  26.00   1.00    1.00    --  -42.62  57.00 -30.00   94
  7  ω    -95.00 -21.00   1.00    1.00    --  -42.62 -38.00 -90.00   74
  8  ω    -42.00 -11.00   1.00    1.00    --  -42.62 -77.00-150.00   31
  9  ω   -118.00 -80.00   1.00    1.00    --  -42.62 -77.00-150.00   38
 10  ω    -58.00 -10.00   1.00    1.00    --  -42.62 -77.00 -30.00   48
 11  ω   -117.00 -85.00   1.00    1.00    --  -42.62 -77.00 150.00   32
 12  ω     25.00  75.00   1.00    1.00    --   42.62-125.00 -90.00   50
 13  ω      2.00  71.00   1.00    1.00    --   42.62 -99.00  60.00   69
 14  ω      7.00  32.00   1.00    1.00    --   42.62  87.00 -19.06   25
 15  ω     33.00 116.00   1.00    3.94    --  106.06-125.00  30.00   83
 16  ω     73.00  99.00   1.00    3.94    --  106.06  77.00   0.00   26
 17  ω     30.00 139.00   1.00    3.94    --  106.06 -77.00  30.00  109
 18  ω     77.00 138.00   1.00    3.94    --  106.06  61.00 150.00   61
 19  ω     73.00 102.00   1.00    3.94    --  106.06  77.00  60.00   29
 20  ω     75.00 101.00   1.00    3.94    --  106.06  71.00  20.79   26
 21  ω     73.00 177.00   1.00    3.94    --  106.06  77.00  81.76  104
 22  ω     73.00 175.00   1.00    3.94    --  106.06  77.00-150.00  102
 23  ω    103.00 133.00   1.00    3.94    --  106.06  77.00 120.00   30
 24  ω     73.00 101.00   1.00    3.94    --  106.06  77.00 -30.00   28
 25  ω     77.00 141.00   1.00    3.94    --  106.06  61.00 -30.00   64
 26  ω    146.00 172.00   1.00    3.94    --  106.06  61.00 150.00   26
 27  ω     77.00 102.00   1.00    3.94    --  106.06  61.00 120.00   25
 28  ω     30.00 135.00   1.00    3.94    --  106.06 -77.00-180.00  105
 29  ω     73.00  99.00   1.00    3.94    --  106.06  77.00  30.00   26
 30  ω    108.00 140.00   1.00    3.94    --  106.06  77.00  30.00   32
 31  ω     78.00 103.00   1.00    3.94    --  106.06  61.00-150.00   25
 32  ω    127.00 154.00   1.00    3.94    --  106.06  61.00 -78.03   27
 33  ω     73.00  99.00   1.00    3.94    --  106.06  77.00 150.00   26
 34  ω     77.00 105.00   1.00    3.94    --  106.06  61.00 -90.00   28
 35  ω     73.00  98.00   1.00    3.94    --  106.06  77.00-180.00   25
 36  ω    111.00 178.00   1.00    3.94    --  106.06  77.00-120.00   67
 37  ω     77.00 166.00   1.00    3.94    --  106.06  61.00-180.00   89
 38  ω     77.00 175.00   1.00    3.94    --  106.06  61.00 -60.00   98
 39  ω     73.00  98.00   1.00    3.94    --  106.06  77.00 -60.00   25
 40  ω     73.00  98.00   1.00    3.94    --  106.06  77.00-120.00   25
 41  ω     88.00 117.00   1.00    3.94    --  106.06-125.00-180.00   29
 42  ω     73.00  99.00   1.00    3.94    --  106.06  77.00 120.00   26
 43  ω     77.00 103.00   1.00    3.94    --  106.06  61.00-120.00   26
 44  ω    143.00 174.00   1.00    3.94    --  106.06  77.00  30.00   31
 45  ω     77.00 172.00   1.00    3.94    --  106.06  61.00  60.00   95
 46  ω     78.00 103.00   1.00    3.94    --  106.06  61.00 -78.03   25
 47  ω     75.00 177.00   1.00    3.94    --  106.06  71.00  -6.10  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0728189000
_diffrn_orient_matrix_UB_12      -0.0701146000
_diffrn_orient_matrix_UB_13      -0.0782099000
_diffrn_orient_matrix_UB_21      -0.0775515000
_diffrn_orient_matrix_UB_22      -0.1102504000
_diffrn_orient_matrix_UB_23      0.0284059000
_diffrn_orient_matrix_UB_31      -0.0961508000
_diffrn_orient_matrix_UB_32      0.0446486000
_diffrn_orient_matrix_UB_33      0.0059958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.514
_diffrn_reflns_theta_min         3.962
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/hexane'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0385
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9018
_reflns_number_total             10353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02523b2.cif
_cod_data_source_block           xstr0963
_cod_depositor_comments
'Adding full bibliography for 7705030--7705034.cif.'
_cod_original_cell_volume        2612.97(12)
_cod_database_code               7705032
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mg Si2 C59 H69 N3'
_chemical_oxdiff_usercomment     CB-049
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C41(H41), C28(H28), C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C19(H19), C53(H53), C47(H47), C36(H36), C32(H32), C5(H5),
 C3(H3), C30(H30), C34(H34), C33(H33), C52(H52), C49(H49), C18(H18), C15(H15),
 C51(H51), C46(H46), C40(H40), C50(H50), C4(H4), C37(H37), C31(H31), C16(H16),
 C45(H45), C43(H43), C38(H38), C39(H39), C44(H44)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C54(H54a,H54b,H54c), C12(H12a,H12b,H12c), C11(H11a,H11b,
 H11c), C20(H20a,H20b,H20c), C57(H57a,H57b,H57c), C55(H55a,H55b,H55c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C59(H59a,H59b,H59c), C56(H56a,H56b,H56c), C58(H58a,
 H58b,H58c)
;
_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.762
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
Si1 Si 0.59783(3) 0.69261(3) 0.33452(2) 0.02481(11) Uani 1 1 d . . . . .
Si2 Si 0.42518(4) 0.79840(3) 0.29626(2) 0.02757(11) Uani 1 1 d . . . . .
Mg1 Mg 0.30834(4) 0.52766(4) 0.30062(2) 0.02134(12) Uani 1 1 d . . . . .
N2 N 0.11862(10) 0.41111(9) 0.26422(5) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.26092(10) 0.36003(9) 0.23817(6) 0.0201(2) Uani 1 1 d . . . . .
N3 N 0.45454(10) 0.68401(9) 0.31199(6) 0.0228(2) Uani 1 1 d . . . . .
C21 C 0.00077(11) 0.38736(10) 0.27737(6) 0.0179(2) Uani 1 1 d . . . . .
C22 C -0.09452(12) 0.38548(11) 0.22574(6) 0.0189(2) Uani 1 1 d . . . . .
C13 C 0.14047(12) 0.32508(11) 0.23250(6) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.03889(12) 0.20222(11) 0.19260(7) 0.0200(3) Uani 1 1 d . . . . .
C41 C 0.08527(12) 0.36094(11) 0.39878(6) 0.0208(3) Uani 1 1 d . . . . .
H41 H 0.110399 0.308422 0.371701 0.025 Uiso 1 1 calc R . . . .
C23 C -0.20895(12) 0.35692(11) 0.24269(7) 0.0209(3) Uani 1 1 d . . . . .
H23 H -0.272633 0.355139 0.208573 0.025 Uiso 1 1 calc R . . . .
C26 C -0.01899(12) 0.36375(10) 0.34550(6) 0.0190(2) Uani 1 1 d . . . . .
C25 C -0.13351(12) 0.33669(11) 0.36001(6) 0.0207(3) Uani 1 1 d . . . . .
H25 H -0.145913 0.321874 0.404988 0.025 Uiso 1 1 calc R . . . .
C29 C -0.19347(12) 0.32371(11) 0.09099(6) 0.0214(3) Uani 1 1 d . . . . .
C48 C 0.19990(12) 0.48266(12) 0.42515(6) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.28864(12) 0.17952(11) 0.23276(7) 0.0233(3) Uani 1 1 d . . . . .
C24 C -0.23069(12) 0.33111(11) 0.30885(7) 0.0211(3) Uani 1 1 d . . . . .
C19 C -0.05727(13) 0.13458(11) 0.22312(7) 0.0233(3) Uani 1 1 d . . . . .
H19 H -0.058472 0.165707 0.269394 0.028 Uiso 1 1 calc R . . . .
C1 C 0.30606(12) 0.28400(11) 0.20835(7) 0.0212(3) Uani 1 1 d . . . . .
C28 C -0.07663(12) 0.40891(11) 0.15122(6) 0.0200(3) Uani 1 1 d . . . . .
H28 H -0.010683 0.389931 0.142186 0.024 Uiso 1 1 calc R . . . .
C10 C 0.23120(13) 0.14823(12) 0.29650(7) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.191827 0.198698 0.306092 0.030 Uiso 1 1 calc R . . . .
C7 C 0.40020(14) 0.43641(13) 0.13362(8) 0.0306(3) Uani 1 1 d . . . . .
H7 H 0.419969 0.496520 0.177564 0.037 Uiso 1 1 calc R . . . .
C35 C -0.03276(12) 0.53867(12) 0.14638(7) 0.0228(3) Uani 1 1 d . . . . .
C27 C -0.35700(13) 0.29253(13) 0.32409(8) 0.0283(3) Uani 1 1 d . . . . .
H27A H -0.411338 0.297511 0.284478 0.043 Uiso 1 1 calc GR . . . .
H27B H -0.349402 0.344076 0.367768 0.043 Uiso 1 1 calc GR . . . .
H27C H -0.390817 0.211391 0.329741 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.04636(12) 0.30749(12) 0.46334(7) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.37570(13) 0.31966(13) 0.15634(7) 0.0256(3) Uani 1 1 d . . . . .
C53 C 0.31750(13) 0.49022(13) 0.44347(7) 0.0264(3) Uani 1 1 d . . . . .
H53 H 0.326202 0.421417 0.433906 0.032 Uiso 1 1 calc R . . . .
C47 C 0.08129(14) 0.37769(13) 0.53253(7) 0.0268(3) Uani 1 1 d . . . . .
H47 H 0.129109 0.460363 0.540485 0.032 Uiso 1 1 calc R . . . .
C36 C -0.07551(13) 0.61051(12) 0.18074(7) 0.0272(3) Uani 1 1 d . . . . .
H36 H -0.126799 0.581872 0.211857 0.033 Uiso 1 1 calc R . . . .
C32 C -0.40042(14) 0.16009(14) -0.02012(7) 0.0326(3) Uani 1 1 d . . . . .
H32 H -0.468767 0.105926 -0.057364 0.039 Uiso 1 1 calc R . . . .
C17 C -0.15331(14) -0.02818(12) 0.11651(8) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.42022(15) 0.24516(15) 0.12664(7) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.466300 0.267375 0.092303 0.039 Uiso 1 1 calc R . . . .
C3 C 0.33277(15) 0.10715(13) 0.20038(8) 0.0309(3) Uani 1 1 d . . . . .
H3 H 0.318815 0.036333 0.214635 0.037 Uiso 1 1 calc R . . . .
C30 C -0.26427(14) 0.36231(13) 0.04869(7) 0.0272(3) Uani 1 1 d . . . . .
H30 H -0.242581 0.443278 0.057082 0.033 Uiso 1 1 calc R . . . .
C34 C -0.22885(14) 0.20220(13) 0.07697(8) 0.0311(3) Uani 1 1 d . . . . .
H34 H -0.183161 0.174623 0.105183 0.037 Uiso 1 1 calc R . . . .
C33 C -0.33108(16) 0.12107(13) 0.02166(8) 0.0352(3) Uani 1 1 d . . . . .
H33 H -0.352745 0.040099 0.012832 0.042 Uiso 1 1 calc R . . . .
C52 C 0.42219(14) 0.60050(15) 0.47608(8) 0.0330(3) Uani 1 1 d . . . . .
H52 H 0.500155 0.604709 0.488484 0.040 Uiso 1 1 calc R . . . .
C49 C 0.19036(13) 0.58758(12) 0.43836(7) 0.0268(3) Uani 1 1 d . . . . .
H49 H 0.112930 0.584289 0.425202 0.032 Uiso 1 1 calc R . . . .
C18 C -0.15125(14) 0.02155(12) 0.18560(8) 0.0282(3) Uani 1 1 d . . . . .
H18 H -0.214065 -0.021609 0.207325 0.034 Uiso 1 1 calc R . . . .
C15 C 0.03728(13) 0.15196(13) 0.12332(8) 0.0297(3) Uani 1 1 d . . . . .
H15 H 0.100423 0.194402 0.101601 0.036 Uiso 1 1 calc R . . . .
C51 C 0.41044(14) 0.70356(13) 0.49002(7) 0.0320(3) Uani 1 1 d . . . . .
H51 H 0.480220 0.776768 0.512177 0.038 Uiso 1 1 calc R . . . .
C46 C 0.04606(15) 0.32664(15) 0.59055(8) 0.0327(3) Uani 1 1 d . . . . .
H46 H 0.070153 0.375252 0.636588 0.039 Uiso 1 1 calc R . . . .
C40 C 0.04526(15) 0.58455(13) 0.10092(8) 0.0318(3) Uani 1 1 d . . . . .
H40 H 0.074691 0.537709 0.077560 0.038 Uiso 1 1 calc R . . . .
C50 C 0.29476(15) 0.69739(13) 0.47094(7) 0.0306(3) Uani 1 1 d . . . . .
H50 H 0.286657 0.766612 0.479861 0.037 Uiso 1 1 calc R . . . .
C4 C 0.39706(16) 0.13906(15) 0.14734(8) 0.0353(3) Uani 1 1 d . . . . .
H4 H 0.424690 0.089149 0.125608 0.042 Uiso 1 1 calc R . . . .
C54 C 0.58148(15) 0.54118(14) 0.33982(9) 0.0358(3) Uani 1 1 d . . . . .
H54A H 0.531935 0.510008 0.373245 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.662367 0.547859 0.356137 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.541752 0.488021 0.292783 0.054 Uiso 1 1 calc GR . . . .
C37 C -0.04231(16) 0.72462(13) 0.16900(9) 0.0342(3) Uani 1 1 d . . . . .
H37 H -0.072448 0.771340 0.191731 0.041 Uiso 1 1 calc R . . . .
C31 C -0.36770(14) 0.28026(14) -0.00630(8) 0.0321(3) Uani 1 1 d . . . . .
H31 H -0.415120 0.306861 -0.033940 0.038 Uiso 1 1 calc R . . . .
C16 C -0.05791(15) 0.03877(14) 0.08620(8) 0.0359(4) Uani 1 1 d . . . . .
H16 H -0.057327 0.007365 0.039834 0.043 Uiso 1 1 calc R . . . .
C45 C -0.02432(16) 0.20438(17) 0.57960(9) 0.0409(4) Uani 1 1 d . . . . .
H45 H -0.048843 0.170119 0.617973 0.049 Uiso 1 1 calc R . . . .
C43 C -0.02314(17) 0.18398(14) 0.45313(9) 0.0387(4) Uani 1 1 d . . . . .
H43 H -0.046340 0.135086 0.407283 0.046 Uiso 1 1 calc R . . . .
C12 C 0.13111(16) 0.01783(13) 0.28191(10) 0.0375(4) Uani 1 1 d . . . . .
H12A H 0.070744 -0.001210 0.237662 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.090873 0.006228 0.321198 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.168752 -0.033580 0.277697 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.03543(17) 0.76911(14) 0.12363(9) 0.0397(4) Uani 1 1 d . . . . .
H38 H 0.057582 0.845553 0.115914 0.048 Uiso 1 1 calc R . . . .
C11 C 0.33363(16) 0.17924(16) 0.36395(8) 0.0380(4) Uani 1 1 d . . . . .
H11A H 0.371435 0.128447 0.356977 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.298257 0.167226 0.405112 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.395509 0.261503 0.372117 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.07994(17) 0.69943(15) 0.08987(9) 0.0400(4) Uani 1 1 d . . . . .
H39 H 0.132986 0.729251 0.059811 0.048 Uiso 1 1 calc R . . . .
C20 C -0.25605(17) -0.15080(14) 0.07599(10) 0.0420(4) Uani 1 1 d . . . . .
H20A H -0.229500 -0.209735 0.082791 0.063 Uiso 1 1 calc GR . . . .
H20B H -0.275076 -0.152144 0.025337 0.063 Uiso 1 1 calc GR . . . .
H20C H -0.328918 -0.168520 0.094083 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.5135(2) 0.93955(16) 0.36996(12) 0.0578(6) Uani 1 1 d . . . . .
H57A H 0.503747 0.920321 0.416007 0.087 Uiso 1 1 calc GR . . . .
H57B H 0.481603 0.994224 0.361524 0.087 Uiso 1 1 calc GR . . . .
H57C H 0.600133 0.976062 0.369931 0.087 Uiso 1 1 calc GR . . . .
C55 C 0.69956(15) 0.79749(15) 0.42385(10) 0.0417(4) Uani 1 1 d . . . . .
H55A H 0.713136 0.877174 0.422576 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.778023 0.796968 0.432635 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.659411 0.771835 0.461897 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.28530(18) 0.42545(16) 0.08241(9) 0.0427(4) Uani 1 1 d . . . . .
H8A H 0.263223 0.367033 0.038606 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.303486 0.501638 0.071155 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.217182 0.400823 0.105379 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.51157(19) 0.48378(18) 0.09957(11) 0.0484(4) Uani 1 1 d . . . . .
H9A H 0.582902 0.489074 0.131494 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.529159 0.561799 0.091714 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.492552 0.430192 0.054118 0.073 Uiso 1 1 calc GR . . . .
C59 C 0.25623(17) 0.75042(16) 0.28816(10) 0.0424(4) Uani 1 1 d . . . . .
H59A H 0.207356 0.671078 0.257967 0.064 Uiso 1 1 calc GR . . . .
H59B H 0.234857 0.804903 0.267009 0.064 Uiso 1 1 calc GR . . . .
H59C H 0.239722 0.750644 0.335352 0.064 Uiso 1 1 calc GR . . . .
C44 C -0.05840(18) 0.13268(16) 0.51089(10) 0.0481(5) Uani 1 1 d . . . . .
H44 H -0.105015 0.049932 0.503329 0.058 Uiso 1 1 calc R . . . .
C56 C 0.69479(18) 0.7446(2) 0.26798(11) 0.0531(5) Uani 1 1 d . . . . .
H56A H 0.646373 0.699619 0.219924 0.080 Uiso 1 1 calc GR . . . .
H56B H 0.766490 0.732648 0.279151 0.080 Uiso 1 1 calc GR . . . .
H56C H 0.721153 0.828244 0.270792 0.080 Uiso 1 1 calc GR . . . .
C58 C 0.4595(3) 0.8420(2) 0.21024(13) 0.0643(6) Uani 1 1 d . . . . .
H58A H 0.546850 0.872093 0.213256 0.096 Uiso 1 1 calc GR . . . .
H58B H 0.436701 0.903071 0.202584 0.096 Uiso 1 1 calc GR . . . .
H58C H 0.412762 0.773218 0.170576 0.096 Uiso 1 1 calc GR . . . .
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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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
2 -8 3 0.0616
-7 1 4 0.0538
-1 8 -3 0.0572
1 -8 3 0.0660
0 7 -4 0.0549
0 -7 8 0.0569
-8 3 5 0.0530
0 6 -8 0.0669
8 -3 -6 0.0498
0 -3 12 0.0672
0 3 -12 0.0738
7 -4 -7 0.0513
-1 1 -12 0.0689
6 -5 -8 0.0523
-1 -1 -11 0.0738
1 5 7 0.0569
-5 7 5 0.0523
1 7 0 0.0338
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
N3 Si1 C54 109.99(6) . . ?
N3 Si1 C55 114.60(7) . . ?
N3 Si1 C56 114.38(8) . . ?
C54 Si1 C55 106.90(8) . . ?
C54 Si1 C56 106.00(10) . . ?
C56 Si1 C55 104.32(9) . . ?
N3 Si2 C57 114.46(8) . . ?
N3 Si2 C59 109.31(7) . . ?
N3 Si2 C58 112.93(9) . . ?
C59 Si2 C57 106.44(10) . . ?
C58 Si2 C57 106.57(12) . . ?
C58 Si2 C59 106.67(10) . . ?
N2 Mg1 N1 64.71(4) . . ?
N3 Mg1 N2 151.51(5) . . ?
N3 Mg1 N1 129.81(5) . . ?
C21 N2 Mg1 143.26(8) . . ?
C13 N2 Mg1 91.09(8) . . ?
C13 N2 C21 122.55(10) . . ?
C13 N1 Mg1 90.82(8) . . ?
C13 N1 C1 123.20(10) . . ?
C1 N1 Mg1 145.90(9) . . ?
Si1 N3 Si2 125.96(7) . . ?
Si1 N3 Mg1 117.69(6) . . ?
Si2 N3 Mg1 116.34(7) . . ?
C22 C21 N2 122.66(11) . . ?
C22 C21 C26 119.98(12) . . ?
C26 C21 N2 117.36(11) . . ?
C21 C22 C28 121.20(11) . . ?
C23 C22 C21 118.50(11) . . ?
C23 C22 C28 120.25(11) . . ?
N2 C13 C14 123.35(11) . . ?
N1 C13 N2 113.29(11) . . ?
N1 C13 C14 123.33(11) . . ?
C19 C14 C13 121.59(11) . . ?
C15 C14 C13 120.92(12) . . ?
C15 C14 C19 117.49(12) . . ?
C26 C41 C42 114.61(11) . . ?
C48 C41 C26 112.39(10) . . ?
C48 C41 C42 110.22(10) . . ?
C24 C23 C22 122.22(12) . . ?
C21 C26 C41 118.19(11) . . ?
C25 C26 C21 119.46(12) . . ?
C25 C26 C41 122.22(11) . . ?
C26 C25 C24 121.59(11) . . ?
C30 C29 C28 123.33(12) . . ?
C34 C29 C28 118.45(12) . . ?
C34 C29 C30 118.21(12) . . ?
C53 C48 C41 119.82(12) . . ?
C49 C48 C41 121.43(12) . . ?
C49 C48 C53 118.46(12) . . ?
C1 C2 C10 121.99(12) . . ?
C3 C2 C1 118.74(13) . . ?
C3 C2 C10 119.14(12) . . ?
C23 C24 C25 118.22(12) . . ?
C23 C24 C27 121.35(12) . . ?
C25 C24 C27 120.37(12) . . ?
C18 C19 C14 121.17(13) . . ?
C2 C1 N1 121.37(12) . . ?
C2 C1 C6 120.55(13) . . ?
C6 C1 N1 117.97(12) . . ?
C22 C28 C29 111.53(10) . . ?
C35 C28 C22 114.27(10) . . ?
C35 C28 C29 111.19(10) . . ?
C2 C10 C12 113.36(12) . . ?
C2 C10 C11 109.66(12) . . ?
C12 C10 C11 110.85(12) . . ?
C6 C7 C8 112.13(12) . . ?
C6 C7 C9 112.88(14) . . ?
C9 C7 C8 109.84(14) . . ?
C36 C35 C28 122.73(12) . . ?
C36 C35 C40 118.40(13) . . ?
C40 C35 C28 118.65(13) . . ?
C47 C42 C41 122.38(12) . . ?
C47 C42 C43 118.25(13) . . ?
C43 C42 C41 119.34(12) . . ?
C1 C6 C7 120.07(13) . . ?
C5 C6 C1 118.29(13) . . ?
C5 C6 C7 121.64(13) . . ?
C48 C53 C52 120.36(14) . . ?
C42 C47 C46 121.24(14) . . ?
C37 C36 C35 120.63(13) . . ?
C33 C32 C31 119.38(13) . . ?
C18 C17 C20 121.03(15) . . ?
C16 C17 C18 117.52(13) . . ?
C16 C17 C20 121.45(15) . . ?
C4 C5 C6 121.25(14) . . ?
C4 C3 C2 120.97(14) . . ?
C29 C30 C31 120.30(14) . . ?
C33 C34 C29 121.26(14) . . ?
C32 C33 C34 120.15(14) . . ?
C51 C52 C53 120.29(14) . . ?
C48 C49 C50 121.08(14) . . ?
C17 C18 C19 121.37(13) . . ?
C14 C15 C16 120.71(14) . . ?
C50 C51 C52 119.81(13) . . ?
C45 C46 C47 119.99(14) . . ?
C35 C40 C39 121.03(15) . . ?
C51 C50 C49 119.97(14) . . ?
C5 C4 C3 120.00(14) . . ?
C38 C37 C36 120.33(15) . . ?
C32 C31 C30 120.69(14) . . ?
C17 C16 C15 121.75(14) . . ?
C46 C45 C44 119.49(14) . . ?
C42 C43 C44 120.67(15) . . ?
C39 C38 C37 119.70(14) . . ?
C38 C39 C40 119.90(15) . . ?
C45 C44 C43 120.34(15) . . ?
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
Si1 N3 1.7039(12) . ?
Si1 C54 1.8722(16) . ?
Si1 C55 1.8818(16) . ?
Si1 C56 1.8745(18) . ?
Si2 N3 1.7051(12) . ?
Si2 C57 1.8829(19) . ?
Si2 C59 1.8694(19) . ?
Si2 C58 1.8641(19) . ?
Mg1 N2 2.0779(11) . ?
Mg1 N1 2.0883(11) . ?
Mg1 N3 1.9668(12) . ?
N2 C21 1.4215(16) . ?
N2 C13 1.3379(17) . ?
N1 C13 1.3315(17) . ?
N1 C1 1.4197(17) . ?
C21 C22 1.4024(17) . ?
C21 C26 1.4152(17) . ?
C22 C23 1.3991(18) . ?
C22 C28 1.5303(16) . ?
C13 C14 1.5042(16) . ?
C14 C19 1.3954(18) . ?
C14 C15 1.3924(19) . ?
C41 C26 1.5294(17) . ?
C41 C48 1.5158(17) . ?
C41 C42 1.5348(17) . ?
C23 C24 1.3912(18) . ?
C26 C25 1.3840(19) . ?
C25 C24 1.3938(18) . ?
C29 C28 1.5349(17) . ?
C29 C30 1.3887(19) . ?
C29 C34 1.3878(19) . ?
C48 C53 1.3954(19) . ?
C48 C49 1.391(2) . ?
C2 C1 1.4105(19) . ?
C2 C10 1.5215(19) . ?
C2 C3 1.393(2) . ?
C24 C27 1.5050(18) . ?
C19 C18 1.3896(19) . ?
C1 C6 1.4111(19) . ?
C28 C35 1.5205(17) . ?
C10 C12 1.5258(19) . ?
C10 C11 1.529(2) . ?
C7 C6 1.523(2) . ?
C7 C8 1.532(2) . ?
C7 C9 1.529(2) . ?
C35 C36 1.391(2) . ?
C35 C40 1.392(2) . ?
C42 C47 1.385(2) . ?
C42 C43 1.390(2) . ?
C6 C5 1.397(2) . ?
C53 C52 1.396(2) . ?
C47 C46 1.397(2) . ?
C36 C37 1.389(2) . ?
C32 C33 1.375(2) . ?
C32 C31 1.379(2) . ?
C17 C18 1.385(2) . ?
C17 C16 1.384(2) . ?
C17 C20 1.5095(19) . ?
C5 C4 1.383(2) . ?
C3 C4 1.384(2) . ?
C30 C31 1.394(2) . ?
C34 C33 1.387(2) . ?
C52 C51 1.384(2) . ?
C49 C50 1.391(2) . ?
C15 C16 1.393(2) . ?
C51 C50 1.381(2) . ?
C46 C45 1.376(2) . ?
C40 C39 1.392(2) . ?
C37 C38 1.385(2) . ?
C45 C44 1.387(3) . ?
C43 C44 1.393(2) . ?
C38 C39 1.382(3) . ?
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
1.9995 -7.9910 3.0301 0.1777 0.8120 -0.5309
-7.0001 1.0075 3.9720 0.1284 0.5446 0.7419
-0.9998 7.9905 -3.0266 -0.2507 -0.8894 0.4348
0.9998 -7.9905 3.0266 0.2507 0.8894 -0.4348
0.0007 6.9895 -4.0201 -0.1757 -0.8848 0.2879
-0.0032 -6.9842 8.0198 -0.1373 0.9981 -0.2634
-8.0009 3.0078 4.9626 -0.0164 0.4298 0.9333
0.0034 5.9849 -8.0168 0.2071 -0.8878 0.2188
8.0015 -3.0091 -5.9625 0.0947 -0.4581 -0.9395
-0.0066 -2.9818 12.0078 -0.7296 0.6704 -0.0605
0.0066 2.9818 -12.0078 0.7296 -0.6704 0.0605
7.0028 -4.0093 -6.9631 0.3158 -0.2988 -0.8941
-0.9925 0.9837 -12.0055 0.9423 -0.3725 0.0674
6.0040 -5.0095 -7.9637 0.5369 -0.1395 -0.8487
-0.9926 -1.0135 -10.9998 1.0036 -0.1237 -0.0158
0.9940 5.0052 6.9885 -0.9699 -0.4304 0.1698
-5.0030 7.0036 4.9616 -0.5148 -0.2432 0.8235
0.9978 6.9944 -0.0168 -0.5618 -0.8490 0.2162
