#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:00:27 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290874 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571048.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_1571048
loop_
_publ_author_name
'Knüpfer, Christian'
'Klerner, Lukas'
'Mai, Jonathan'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 s-Block metal complexes of superbulky
 (tBu₃Si)₂N⁻: a new
 weakly coordinating anion?
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4386
_journal_page_last               4395
_journal_paper_doi               10.1039/d3sc06896j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '1(C24 H54 N Si2), C37 H58.489 Mg N2 O2'
_chemical_formula_sum            'C61 H112.49 Mg N3 O2 Si2'
_chemical_formula_weight         1000.51
_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             2023-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.935(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7968(4)
_cell_length_b                   16.8461(3)
_cell_length_c                   23.1147(5)
_cell_measurement_reflns_used    19170
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      72.4270
_cell_measurement_theta_min      3.8950
_cell_volume                     6256.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    5.00    --  -41.15  57.00-180.00   91
  2  ω    -61.00 -14.00   1.00    5.00    --  -41.15 -57.00-150.00   47
  3  ω   -114.00 -13.00   1.00    5.00    --  -41.15 -19.00   0.00  101
  4  ω     97.00 173.00   1.00   20.00    --  104.66 125.00  60.00   76
  5  ω    115.00 164.00   1.00   20.00    --  104.66 125.00  30.00   49
  6  ω    144.00 178.00   1.00   20.00    --  104.66  77.00-150.00   34
  7  ω     95.00 164.00   1.00   20.00    --  104.66  45.00-120.00   69
  8  ω    111.00 172.00   1.00   20.00    --  104.66  77.00-180.00   61
  9  ω    133.00 160.00   1.00   20.00    --  104.66 125.00 -30.00   27
 10  ω     76.00 178.00   1.00   20.00    --  104.66  30.00 150.00  102
 11  ω     81.00 127.00   1.00   20.00    --  104.66 -45.00  90.00   46
 12  ω    -87.00 -11.00   1.00    5.00    --  -41.15 125.00 -60.00   76
 13  ω   -108.00 -81.00   1.00    5.00    --  -41.15 -38.00  30.00   27
 14  ω    -42.00 -17.00   1.00    5.00    --  -41.15 -38.00  30.00   25
 15  ω     58.00 109.00   1.00    5.00    --   41.15  38.00 -60.00   51
 16  ω    116.00 163.00   1.00   20.00    --  104.66 125.00 120.00   47
 17  ω     53.00 123.00   1.00   20.00    --  104.66 -61.00  60.00   70
 18  ω     62.00 113.00   1.00   20.00    --  104.66-125.00  90.00   51
 19  ω     82.00 113.00   1.00   20.00    --  104.66-125.00   0.00   31
 20  ω     44.00  78.00   1.00   20.00    --  104.66-125.00   0.00   34
 21  ω    124.00 154.00   1.00   20.00    --  104.66 125.00   0.00   30
 22  ω     87.00 113.00   1.00   20.00    --  104.66-125.00-180.00   26
 23  ω     81.00 107.00   1.00   20.00    --  104.66 -97.00 -33.76   26
 24  ω     80.00 124.00   1.00   20.00    --  104.66  45.00  60.00   44
 25  ω     67.00 108.00   1.00   20.00    --  104.66-105.00-137.00   41
;
_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      0.0954166000
_diffrn_orient_matrix_UB_12      -0.0088696000
_diffrn_orient_matrix_UB_13      0.0195950000
_diffrn_orient_matrix_UB_21      -0.0063234000
_diffrn_orient_matrix_UB_22      -0.0550928000
_diffrn_orient_matrix_UB_23      -0.0543833000
_diffrn_orient_matrix_UB_31      0.0068703000
_diffrn_orient_matrix_UB_32      0.0724425000
_diffrn_orient_matrix_UB_33      -0.0389022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.626
_diffrn_reflns_theta_min         3.802
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             2222
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         16924
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+5.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14220
_reflns_number_total             16924
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9700° 
around [0.93 0.00 -0.37] (reciprocal) or [1.00 0.00 0.00] (direct)
;
_cod_data_source_file            d3sc06896j2.cif
_cod_data_source_block           hasj231120b_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 1571041--1571052.cif.'
_cod_database_code               1571048
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C61H112.5MgN3O2Si2
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.561(1)
 0.439(1)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-C36 = C35-C34
 1.52 with sigma of 0.01
 C26A-C24A \\sim C26-C24 \\sim C25-C24 \\sim C25A-C24A \\sim C13A-C12A \\sim
C13-C12 \\sim C14A-C12A ~
 C14-C12 \\sim C29-C27 \\sim C27A-C29A \\sim C27A-C28A \\sim C28-C27
 with sigma of 0.02
 C24A-C19 \\sim C24-C19 \\sim C12-C7 \\sim C12A-C7 \\sim C27A-C23 \\sim C27-C23
 with sigma of 0.02
 C26A-C25A \\sim C26-C25 \\sim C28A-C29A \\sim C28-C29
 with sigma of 0.02
 C26A-C19 \\sim C19-C25A \\sim C26-C19 \\sim C19-C25 \\sim C28-C23 \\sim
C23-C28A \\sim C29A-C23 \\sim C23-
 C29
 with sigma of 0.02
 Si1A-C46A \\sim Si1-C42 \\sim Si1A-C42A \\sim Si1-C38 \\sim Si1A-C38A \\sim
Si1-C46
 with sigma of 0.02
 C36A-C34A \\sim C33-C30
 with sigma of 0.02
 C36A-C35A \\sim C37A-C34A \\sim C31A-C33 \\sim C33-C31
 with sigma of 0.02
 O2-C34 \\sim O2-C36
 with sigma of 0.02
 O1-C30 \\sim O1-C33 \\sim O2-C34A \\sim O2-C36A
 with sigma of 0.02
 C32-C31 \\sim C32-C31A \\sim C35A-C37A
 with sigma of 0.02
 C30-C32 \\sim C31A-C33 \\sim C33-C31 \\sim C34A-C37A \\sim C36A-C35A
 with sigma of 0.02
 Si2A-N3A \\sim Si2-N3 \\sim Si1-N3 \\sim Si1A-N3A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C19 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C34A \\sim C35A \\sim C36A \\sim C37A:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C7 \\sim C12 \\sim C13 \\sim C14 \\sim C12A \\sim C13A \\sim C14A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C27 \\sim C28 \\sim C29 \\sim C27A \\sim C28A \\sim C29A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
C30 \\sim C32 \\sim C33 \\sim C31 \\sim C31A: within 3A with sigma of 0.03 and
sigma for terminal atoms of 0.06 within 3A
Si1A \\sim Si2A \\sim N3A \\sim Si1 \\sim Si2 \\sim N3: within 3A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 3A
5. Rigid body (RIGU) restrains
 C19, C24, C25, C26, C24A, C25A, C26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2, C34, C35, C36, C37, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C32, C33, C31, C31A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si1A, Si2A, N3A, Si1, Si2, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Si1A)=Sof(Si2A)=Sof(N3A)=Sof(C38A)=Sof(C39A)=Sof(H39a)=Sof(H39b)=
 Sof(H39c)=Sof(C40A)=Sof(H40a)=Sof(H40b)=Sof(H40c)=Sof(C41A)=Sof(H41a)=
 Sof(H41b)=Sof(H41c)=Sof(C42A)=Sof(C43A)=Sof(H43a)=Sof(H43b)=Sof(H43c)=
 Sof(C44A)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C45A)=Sof(H45a)=Sof(H45b)=
 Sof(H45c)=Sof(C46A)=Sof(C47A)=Sof(H47a)=Sof(H47b)=Sof(H47c)=Sof(C48A)=
 Sof(H48a)=Sof(H48b)=Sof(H48c)=Sof(C49A)=Sof(H49a)=Sof(H49b)=Sof(H49c)=
 Sof(C50A)=Sof(C51A)=Sof(H51a)=Sof(H51b)=Sof(H51c)=Sof(C52A)=Sof(H52a)=
 Sof(H52b)=Sof(H52c)=Sof(C53A)=Sof(H53a)=Sof(H53b)=Sof(H53c)=Sof(C54A)=
 Sof(C55A)=Sof(H55a)=Sof(H55b)=Sof(H55c)=Sof(C56A)=Sof(H56a)=Sof(H56b)=
 Sof(H56c)=Sof(C57A)=Sof(H57a)=Sof(H57b)=Sof(H57c)=Sof(C58A)=Sof(C59A)=
 Sof(H59a)=Sof(H59b)=Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=
 Sof(C61A)=Sof(H61a)=Sof(H61b)=Sof(H61c)=Sof(H30c)=Sof(H30d)=Sof(H32c)=
 Sof(H32d)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13d)=Sof(H13e)=Sof(H13f)=
 Sof(C14A)=Sof(H14d)=Sof(H14e)=Sof(H14f)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25d)=Sof(H25e)=Sof(H25f)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=
 Sof(C31A)=Sof(H31c)=Sof(H31d)=1-FVAR(1)
 Sof(Si1)=Sof(Si2)=Sof(N3)=Sof(C38)=Sof(C39)=Sof(H39d)=Sof(H39e)=Sof(H39f)=
 Sof(C40)=Sof(H40d)=Sof(H40e)=Sof(H40f)=Sof(C41)=Sof(H41d)=Sof(H41e)=Sof(H41f)=
 Sof(C42)=Sof(C43)=Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C44)=Sof(H44d)=Sof(H44e)=
 Sof(H44f)=Sof(C45)=Sof(H45d)=Sof(H45e)=Sof(H45f)=Sof(C46)=Sof(C47)=Sof(H47d)=
 Sof(H47e)=Sof(H47f)=Sof(C48)=Sof(H48d)=Sof(H48e)=Sof(H48f)=Sof(C49)=Sof(H49d)=
 Sof(H49e)=Sof(H49f)=Sof(C50)=Sof(C51)=Sof(H51d)=Sof(H51e)=Sof(H51f)=Sof(C52)=
 Sof(H52d)=Sof(H52e)=Sof(H52f)=Sof(C53)=Sof(H53d)=Sof(H53e)=Sof(H53f)=Sof(C54)=
 Sof(C55)=Sof(H55d)=Sof(H55e)=Sof(H55f)=Sof(C56)=Sof(H56d)=Sof(H56e)=Sof(H56f)=
 Sof(C57)=Sof(H57d)=Sof(H57e)=Sof(H57f)=Sof(C58)=Sof(C59)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60)=Sof(H60d)=Sof(H60e)=Sof(H60f)=Sof(C61)=Sof(H61d)=Sof(H61e)=
 Sof(H61f)=Sof(H30a)=Sof(H30b)=Sof(H32a)=Sof(H32b)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13a)=Sof(H13b)=Sof(H13c)=Sof(C14)=Sof(H14a)=Sof(H14b)=Sof(H14c)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(C26)=Sof(H26a)=Sof(H26b)=
 Sof(H26c)=Sof(C31)=Sof(H31a)=Sof(H31b)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28d)=Sof(H28e)=Sof(H28f)=Sof(C29A)=
 Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C34A)=Sof(H34c)=Sof(H34d)=Sof(C35A)=
 Sof(H35d)=Sof(H35e)=Sof(C36A)=Sof(H36c)=Sof(H36d)=Sof(C37A)=Sof(H37d)=
 Sof(H37e)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28a)=Sof(H28b)=Sof(H28c)=Sof(C29)=Sof(H29a)=
 Sof(H29b)=Sof(H29c)=Sof(C34)=Sof(H34a)=Sof(H34b)=Sof(C35)=Sof(H35a)=Sof(H35b)=
 Sof(H35c)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=
 FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27), C12A(H12A), C24A(H24A), C27A(H27A)
7.b Secondary CH2 refined with riding coordinates:
 C30(H30c,H30d), C30(H30a,H30b), C32(H32a,H32b), C32(H32c,H32d), C33(H33a,
 H33b), C31(H31a,H31b), C34(H34a,H34b), C36(H36a,H36b), C31A(H31c,H31d),
 C34A(H34c,H34d), C35A(H35d,H35e), C36A(H36c,H36d), C37A(H37d,H37e)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
7.d Idealised Me refined as rotating group:
 C39A(H39a,H39b,H39c), C40A(H40a,H40b,H40c), C41A(H41a,H41b,H41c), C43A(H43a,
 H43b,H43c), C44A(H44a,H44b,H44c), C45A(H45a,H45b,H45c), C47A(H47a,H47b,H47c),
 C48A(H48a,H48b,H48c), C49A(H49a,H49b,H49c), C51A(H51a,H51b,H51c), C52A(H52a,
 H52b,H52c), C53A(H53a,H53b,H53c), C55A(H55a,H55b,H55c), C56A(H56a,H56b,H56c),
 C57A(H57a,H57b,H57c), C59A(H59a,H59b,H59c), C60A(H60a,H60b,H60c), C61A(H61a,
 H61b,H61c), C39(H39d,H39e,H39f), C40(H40d,H40e,H40f), C41(H41d,H41e,H41f),
 C43(H43d,H43e,H43f), C44(H44d,H44e,H44f), C45(H45d,H45e,H45f), C47(H47d,H47e,
 H47f), C48(H48d,H48e,H48f), C49(H49d,H49e,H49f), C51(H51d,H51e,H51f), C52(H52d,
 H52e,H52f), C53(H53d,H53e,H53f), C55(H55d,H55e,H55f), C56(H56d,H56e,H56f),
 C57(H57d,H57e,H57f), C59(H59d,H59e,H59f), C60(H60d,H60e,H60f), C61(H61d,H61e,
 H61f), C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C35(H35a,H35b,H35c),
 C37(H37a,H37b,H37c), C13A(H13d,H13e,H13f), C14A(H14d,H14e,H14f), C25A(H25d,
 H25e,H25f), C26A(H26d,H26e,H26f), C28A(H28d,H28e,H28f), C29A(H29d,H29e,H29f)
;
_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 1.898
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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
Si1A Si 0.7414(7) 0.7369(6) 0.4304(4) 0.0268(14) Uani 0.436(2) 1 d D U P A 2
Si2A Si 0.7218(5) 0.6580(4) 0.5564(3) 0.0260(10) Uani 0.436(2) 1 d D U P A 2
N3A N 0.729(2) 0.6998(17) 0.4934(9) 0.020(3) Uani 0.436(2) 1 d D U P A 2
C38A C 0.7636(5) 0.8509(4) 0.4386(3) 0.0342(17) Uani 0.436(2) 1 d D . P A 2
C39A C 0.7079(6) 0.8898(5) 0.4730(3) 0.0357(17) Uani 0.436(2) 1 d . . P A 2
H39A H 0.649546 0.886562 0.448526 0.054 Uiso 0.436(2) 1 calc R U P A 2
H39B H 0.723724 0.945639 0.480977 0.054 Uiso 0.436(2) 1 calc R U P A 2
H39C H 0.714947 0.862040 0.511431 0.054 Uiso 0.436(2) 1 calc R U P A 2
C40A C 0.8556(11) 0.8643(11) 0.4768(5) 0.045(3) Uani 0.436(2) 1 d . . P A 2
H40A H 0.864790 0.840228 0.516818 0.067 Uiso 0.436(2) 1 calc R U P A 2
H40B H 0.866889 0.921420 0.481348 0.067 Uiso 0.436(2) 1 calc R U P A 2
H40C H 0.892918 0.839831 0.456357 0.067 Uiso 0.436(2) 1 calc R U P A 2
C41A C 0.7483(6) 0.8969(5) 0.3785(3) 0.044(2) Uani 0.436(2) 1 d . . P A 2
H41A H 0.782594 0.874142 0.354909 0.065 Uiso 0.436(2) 1 calc R U P A 2
H41B H 0.763219 0.952806 0.387212 0.065 Uiso 0.436(2) 1 calc R U P A 2
H41C H 0.689422 0.892992 0.355426 0.065 Uiso 0.436(2) 1 calc R U P A 2
C42A C 0.6389(4) 0.7201(4) 0.3637(3) 0.0251(14) Uani 0.436(2) 1 d D . P A 2
C43A C 0.6061(5) 0.6349(4) 0.3654(3) 0.0338(17) Uani 0.436(2) 1 d . . P A 2
H43A H 0.645742 0.597017 0.357070 0.051 Uiso 0.436(2) 1 calc R U P A 2
H43B H 0.552140 0.629279 0.334668 0.051 Uiso 0.436(2) 1 calc R U P A 2
H43C H 0.599716 0.624172 0.405449 0.051 Uiso 0.436(2) 1 calc R U P A 2
C44A C 0.6442(5) 0.7341(5) 0.2983(3) 0.0379(18) Uani 0.436(2) 1 d . . P A 2
H44A H 0.661804 0.788818 0.294496 0.057 Uiso 0.436(2) 1 calc R U P A 2
H44B H 0.589454 0.724959 0.269293 0.057 Uiso 0.436(2) 1 calc R U P A 2
H44C H 0.684717 0.697258 0.290028 0.057 Uiso 0.436(2) 1 calc R U P A 2
C45A C 0.5699(7) 0.7748(6) 0.3725(5) 0.034(2) Uani 0.436(2) 1 d . . P A 2
H45A H 0.567793 0.770746 0.414353 0.050 Uiso 0.436(2) 1 calc R U P A 2
H45B H 0.516165 0.758660 0.344878 0.050 Uiso 0.436(2) 1 calc R U P A 2
H45C H 0.581727 0.829815 0.363952 0.050 Uiso 0.436(2) 1 calc R U P A 2
C46A C 0.8339(5) 0.6874(5) 0.4069(3) 0.0332(16) Uani 0.436(2) 1 d D . P A 2
C47A C 0.8634(5) 0.7312(6) 0.3586(4) 0.050(2) Uani 0.436(2) 1 d . . P A 2
H47A H 0.815598 0.741952 0.323377 0.074 Uiso 0.436(2) 1 calc R U P A 2
H47B H 0.903796 0.698234 0.346418 0.074 Uiso 0.436(2) 1 calc R U P A 2
H47C H 0.889643 0.781470 0.375307 0.074 Uiso 0.436(2) 1 calc R U P A 2
C48A C 0.9103(5) 0.6781(6) 0.4630(4) 0.043(2) Uani 0.436(2) 1 d . . P A 2
H48A H 0.930714 0.730709 0.478609 0.065 Uiso 0.436(2) 1 calc R U P A 2
H48B H 0.954373 0.649439 0.451763 0.065 Uiso 0.436(2) 1 calc R U P A 2
H48C H 0.894395 0.648292 0.494333 0.065 Uiso 0.436(2) 1 calc R U P A 2
C49A C 0.8107(6) 0.6037(6) 0.3837(4) 0.045(2) Uani 0.436(2) 1 d . . P A 2
H49A H 0.790279 0.574111 0.413033 0.067 Uiso 0.436(2) 1 calc R U P A 2
H49B H 0.859825 0.576901 0.378236 0.067 Uiso 0.436(2) 1 calc R U P A 2
H49C H 0.767059 0.605923 0.344909 0.067 Uiso 0.436(2) 1 calc R U P A 2
C50A C 0.7318(6) 0.5413(4) 0.5565(3) 0.0317(16) Uani 0.436(2) 1 d . . P A 2
C51A C 0.6822(6) 0.5067(5) 0.4946(3) 0.0386(19) Uani 0.436(2) 1 d . . P A 2
H51A H 0.699257 0.533188 0.462378 0.058 Uiso 0.436(2) 1 calc R U P A 2
H51B H 0.622561 0.515196 0.488320 0.058 Uiso 0.436(2) 1 calc R U P A 2
H51C H 0.693303 0.449616 0.493775 0.058 Uiso 0.436(2) 1 calc R U P A 2
C52A C 0.8211(7) 0.5168(5) 0.5650(4) 0.040(2) Uani 0.436(2) 1 d . . P A 2
H52A H 0.824023 0.459099 0.560878 0.060 Uiso 0.436(2) 1 calc R U P A 2
H52B H 0.855353 0.532903 0.605270 0.060 Uiso 0.436(2) 1 calc R U P A 2
H52C H 0.841777 0.542714 0.534181 0.060 Uiso 0.436(2) 1 calc R U P A 2
C53A C 0.7011(6) 0.4964(5) 0.6051(3) 0.049(2) Uani 0.436(2) 1 d . . P A 2
H53A H 0.716086 0.440186 0.605268 0.074 Uiso 0.436(2) 1 calc R U P A 2
H53B H 0.640499 0.501466 0.595414 0.074 Uiso 0.436(2) 1 calc R U P A 2
H53C H 0.727389 0.519453 0.645000 0.074 Uiso 0.436(2) 1 calc R U P A 2
C54A C 0.8058(7) 0.6974(6) 0.6281(4) 0.0247(19) Uani 0.436(2) 1 d . . P A 2
C55A C 0.8903(5) 0.7004(5) 0.6149(3) 0.0302(16) Uani 0.436(2) 1 d . . P A 2
H55A H 0.905273 0.647009 0.604861 0.045 Uiso 0.436(2) 1 calc R U P A 2
H55B H 0.932884 0.719945 0.650699 0.045 Uiso 0.436(2) 1 calc R U P A 2
H55C H 0.886468 0.736121 0.580764 0.045 Uiso 0.436(2) 1 calc R U P A 2
C56A C 0.8189(5) 0.6508(5) 0.6873(3) 0.0391(19) Uani 0.436(2) 1 d . . P A 2
H56A H 0.765828 0.646385 0.696742 0.059 Uiso 0.436(2) 1 calc R U P A 2
H56B H 0.859362 0.678627 0.720217 0.059 Uiso 0.436(2) 1 calc R U P A 2
H56C H 0.839776 0.597542 0.682667 0.059 Uiso 0.436(2) 1 calc R U P A 2
C57A C 0.7892(6) 0.7855(5) 0.6420(4) 0.0370(18) Uani 0.436(2) 1 d . . P A 2
H57A H 0.776928 0.816675 0.604646 0.055 Uiso 0.436(2) 1 calc R U P A 2
H57B H 0.838582 0.807209 0.671631 0.055 Uiso 0.436(2) 1 calc R U P A 2
H57C H 0.741643 0.787867 0.658422 0.055 Uiso 0.436(2) 1 calc R U P A 2
C58A C 0.6127(5) 0.6842(5) 0.5676(3) 0.0331(16) Uani 0.436(2) 1 d . . P A 2
C59A C 0.6051(5) 0.6716(6) 0.6322(3) 0.042(2) Uani 0.436(2) 1 d . . P A 2
H59A H 0.619287 0.616570 0.644703 0.063 Uiso 0.436(2) 1 calc R U P A 2
H59B H 0.547835 0.682644 0.632293 0.063 Uiso 0.436(2) 1 calc R U P A 2
H59C H 0.643258 0.707628 0.660342 0.063 Uiso 0.436(2) 1 calc R U P A 2
C60A C 0.5907(5) 0.7715(5) 0.5504(3) 0.0347(16) Uani 0.436(2) 1 d . . P A 2
H60A H 0.628144 0.806268 0.580125 0.052 Uiso 0.436(2) 1 calc R U P A 2
H60B H 0.533061 0.781693 0.549817 0.052 Uiso 0.436(2) 1 calc R U P A 2
H60C H 0.596920 0.781959 0.510204 0.052 Uiso 0.436(2) 1 calc R U P A 2
C61A C 0.5428(5) 0.6338(6) 0.5250(4) 0.042(2) Uani 0.436(2) 1 d . . P A 2
H61A H 0.542999 0.641732 0.483041 0.063 Uiso 0.436(2) 1 calc R U P A 2
H61B H 0.488811 0.650249 0.529328 0.063 Uiso 0.436(2) 1 calc R U P A 2
H61C H 0.552171 0.577602 0.535661 0.063 Uiso 0.436(2) 1 calc R U P A 2
Si1 Si 0.7440(6) 0.7528(4) 0.4336(4) 0.0280(11) Uani 0.564(2) 1 d D U P A 1
Si2 Si 0.7218(4) 0.6398(3) 0.5440(2) 0.0299(9) Uani 0.564(2) 1 d D U P A 1
N3 N 0.7367(19) 0.6926(13) 0.4880(8) 0.024(3) Uani 0.564(2) 1 d D U P A 1
C38 C 0.6619(4) 0.8404(3) 0.4164(2) 0.0335(13) Uani 0.564(2) 1 d D . P A 1
C39 C 0.6544(5) 0.8765(4) 0.4763(3) 0.0421(16) Uani 0.564(2) 1 d . . P A 1
H39D H 0.706576 0.903226 0.497490 0.063 Uiso 0.564(2) 1 calc R U P A 1
H39E H 0.643212 0.834138 0.501909 0.063 Uiso 0.564(2) 1 calc R U P A 1
H39F H 0.608689 0.915001 0.467319 0.063 Uiso 0.564(2) 1 calc R U P A 1
C40 C 0.5747(6) 0.8088(5) 0.3846(4) 0.041(2) Uani 0.564(2) 1 d . . P A 1
H40D H 0.560678 0.766422 0.408912 0.062 Uiso 0.564(2) 1 calc R U P A 1
H40E H 0.573420 0.787859 0.344744 0.062 Uiso 0.564(2) 1 calc R U P A 1
H40F H 0.534182 0.852024 0.379596 0.062 Uiso 0.564(2) 1 calc R U P A 1
C41 C 0.6782(5) 0.9099(4) 0.3775(3) 0.0437(16) Uani 0.564(2) 1 d . . P A 1
H41D H 0.630519 0.946191 0.367797 0.066 Uiso 0.564(2) 1 calc R U P A 1
H41E H 0.685942 0.888936 0.339933 0.066 Uiso 0.564(2) 1 calc R U P A 1
H41F H 0.728399 0.938575 0.400042 0.066 Uiso 0.564(2) 1 calc R U P A 1
C42 C 0.7280(4) 0.6950(3) 0.3570(2) 0.0386(14) Uani 0.564(2) 1 d D . P A 1
C43 C 0.6544(5) 0.6378(4) 0.3480(3) 0.0439(16) Uani 0.564(2) 1 d . . P A 1
H43D H 0.604052 0.668000 0.346789 0.066 Uiso 0.564(2) 1 calc R U P A 1
H43E H 0.666157 0.599984 0.381669 0.066 Uiso 0.564(2) 1 calc R U P A 1
H43F H 0.646003 0.608985 0.309919 0.066 Uiso 0.564(2) 1 calc R U P A 1
C44 C 0.7126(5) 0.7459(4) 0.2991(3) 0.0468(17) Uani 0.564(2) 1 d . . P A 1
H44D H 0.703931 0.710957 0.263871 0.070 Uiso 0.564(2) 1 calc R U P A 1
H44E H 0.760998 0.779922 0.302282 0.070 Uiso 0.564(2) 1 calc R U P A 1
H44F H 0.663127 0.778971 0.294371 0.070 Uiso 0.564(2) 1 calc R U P A 1
C45 C 0.8044(6) 0.6423(5) 0.3606(3) 0.053(2) Uani 0.564(2) 1 d . . P A 1
H45D H 0.821092 0.614637 0.399563 0.079 Uiso 0.564(2) 1 calc R U P A 1
H45E H 0.850419 0.675494 0.356673 0.079 Uiso 0.564(2) 1 calc R U P A 1
H45F H 0.790099 0.603233 0.327733 0.079 Uiso 0.564(2) 1 calc R U P A 1
C46 C 0.8554(4) 0.8030(4) 0.4541(3) 0.0386(14) Uani 0.564(2) 1 d D . P A 1
C47 C 0.8806(5) 0.8410(4) 0.4015(3) 0.0527(18) Uani 0.564(2) 1 d . . P A 1
H47D H 0.937346 0.861841 0.416509 0.079 Uiso 0.564(2) 1 calc R U P A 1
H47E H 0.842198 0.884497 0.384293 0.079 Uiso 0.564(2) 1 calc R U P A 1
H47F H 0.878142 0.801004 0.370308 0.079 Uiso 0.564(2) 1 calc R U P A 1
C48 C 0.9232(4) 0.7416(5) 0.4842(3) 0.0499(17) Uani 0.564(2) 1 d . . P A 1
H48D H 0.923986 0.699295 0.455230 0.075 Uiso 0.564(2) 1 calc R U P A 1
H48E H 0.911074 0.718724 0.519671 0.075 Uiso 0.564(2) 1 calc R U P A 1
H48F H 0.977672 0.767791 0.496737 0.075 Uiso 0.564(2) 1 calc R U P A 1
C49 C 0.8614(9) 0.8690(9) 0.5015(4) 0.049(3) Uani 0.564(2) 1 d . . P A 1
H49D H 0.843837 0.847881 0.535378 0.073 Uiso 0.564(2) 1 calc R U P A 1
H49E H 0.825113 0.913290 0.482922 0.073 Uiso 0.564(2) 1 calc R U P A 1
H49F H 0.919018 0.887682 0.516354 0.073 Uiso 0.564(2) 1 calc R U P A 1
C50 C 0.7811(6) 0.5371(4) 0.5482(3) 0.0351(14) Uani 0.564(2) 1 d . . P A 1
C51 C 0.7356(6) 0.4825(4) 0.4959(3) 0.0489(18) Uani 0.564(2) 1 d . . P A 1
H51D H 0.724309 0.511479 0.457583 0.073 Uiso 0.564(2) 1 calc R U P A 1
H51E H 0.682933 0.464889 0.501864 0.073 Uiso 0.564(2) 1 calc R U P A 1
H51F H 0.770433 0.436169 0.494783 0.073 Uiso 0.564(2) 1 calc R U P A 1
C52 C 0.8667(4) 0.5523(4) 0.5379(3) 0.0406(15) Uani 0.564(2) 1 d . . P A 1
H52D H 0.900435 0.585868 0.570513 0.061 Uiso 0.564(2) 1 calc R U P A 1
H52E H 0.858712 0.579190 0.499004 0.061 Uiso 0.564(2) 1 calc R U P A 1
H52F H 0.895123 0.501609 0.537627 0.061 Uiso 0.564(2) 1 calc R U P A 1
C53 C 0.7961(5) 0.4892(4) 0.6068(3) 0.0452(16) Uani 0.564(2) 1 d . . P A 1
H53D H 0.825428 0.439898 0.603545 0.068 Uiso 0.564(2) 1 calc R U P A 1
H53E H 0.742495 0.476472 0.613544 0.068 Uiso 0.564(2) 1 calc R U P A 1
H53F H 0.829776 0.520580 0.640890 0.068 Uiso 0.564(2) 1 calc R U P A 1
C54 C 0.7659(6) 0.6916(6) 0.6232(4) 0.0361(18) Uani 0.564(2) 1 d . . P A 1
C55 C 0.8620(6) 0.6922(4) 0.6421(3) 0.0400(15) Uani 0.564(2) 1 d . . P A 1
H55D H 0.882975 0.638418 0.653388 0.060 Uiso 0.564(2) 1 calc R U P A 1
H55E H 0.883039 0.727840 0.676771 0.060 Uiso 0.564(2) 1 calc R U P A 1
H55F H 0.881082 0.710893 0.608247 0.060 Uiso 0.564(2) 1 calc R U P A 1
C56 C 0.7386(5) 0.6544(5) 0.6757(2) 0.0504(18) Uani 0.564(2) 1 d . . P A 1
H56D H 0.678249 0.659993 0.667428 0.076 Uiso 0.564(2) 1 calc R U P A 1
H56E H 0.766861 0.681604 0.713585 0.076 Uiso 0.564(2) 1 calc R U P A 1
H56F H 0.753437 0.597941 0.679303 0.076 Uiso 0.564(2) 1 calc R U P A 1
C57 C 0.7406(5) 0.7799(4) 0.6193(3) 0.0461(17) Uani 0.564(2) 1 d . . P A 1
H57D H 0.761860 0.806652 0.589206 0.069 Uiso 0.564(2) 1 calc R U P A 1
H57E H 0.764095 0.805036 0.658886 0.069 Uiso 0.564(2) 1 calc R U P A 1
H57F H 0.679799 0.784124 0.607468 0.069 Uiso 0.564(2) 1 calc R U P A 1
C58 C 0.6043(4) 0.6148(4) 0.5333(3) 0.0441(16) Uani 0.564(2) 1 d . . P A 1
C59 C 0.5880(5) 0.5437(5) 0.5713(3) 0.063(2) Uani 0.564(2) 1 d . . P A 1
H59D H 0.611615 0.555389 0.614409 0.094 Uiso 0.564(2) 1 calc R U P A 1
H59E H 0.614134 0.495805 0.561048 0.094 Uiso 0.564(2) 1 calc R U P A 1
H59F H 0.527887 0.535119 0.562228 0.094 Uiso 0.564(2) 1 calc R U P A 1
C60 C 0.5577(5) 0.6855(6) 0.5470(3) 0.053(2) Uani 0.564(2) 1 d . . P A 1
H60D H 0.566547 0.731286 0.523421 0.079 Uiso 0.564(2) 1 calc R U P A 1
H60E H 0.578244 0.698006 0.590232 0.079 Uiso 0.564(2) 1 calc R U P A 1
H60F H 0.498186 0.673250 0.536265 0.079 Uiso 0.564(2) 1 calc R U P A 1
C61 C 0.5599(4) 0.5940(5) 0.4665(3) 0.0511(18) Uani 0.564(2) 1 d . . P A 1
H61D H 0.500478 0.585713 0.461270 0.077 Uiso 0.564(2) 1 calc R U P A 1
H61E H 0.584107 0.545430 0.455482 0.077 Uiso 0.564(2) 1 calc R U P A 1
H61F H 0.567051 0.637714 0.440499 0.077 Uiso 0.564(2) 1 calc R U P A 1
Mg1 Mg 0.25236(6) 0.70215(6) 0.72228(4) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.34517(14) 0.64512(13) 0.70172(9) 0.0328(5) Uani 1 1 d D . . . .
O2 O 0.15322(15) 0.64150(14) 0.67558(10) 0.0395(5) Uani 1 1 d D . . . .
N1 N 0.27619(16) 0.70448(16) 0.81274(10) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.26122(16) 0.81962(15) 0.70935(10) 0.0292(5) Uani 1 1 d . . . . .
C1 C 0.3543(2) 0.7628(2) 0.90993(13) 0.0444(9) Uani 1 1 d . . . . .
H1A H 0.311146 0.784330 0.926355 0.067 Uiso 1 1 calc R U . . .
H1B H 0.404664 0.795326 0.923723 0.067 Uiso 1 1 calc R U . . .
H1C H 0.366988 0.708117 0.923985 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3237(2) 0.7639(2) 0.84206(13) 0.0342(7) Uani 1 1 d . . . . .
C3 C 0.3462(2) 0.8306(2) 0.81380(13) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.391303 0.860389 0.838570 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3127(2) 0.8605(2) 0.75461(13) 0.0376(8) Uani 1 1 d . . . . .
C5 C 0.3377(3) 0.9440(3) 0.74432(17) 0.0663(14) Uani 1 1 d . . . . .
H5A H 0.391407 0.943121 0.735614 0.100 Uiso 1 1 calc R U . . .
H5B H 0.342532 0.975896 0.780662 0.100 Uiso 1 1 calc R U . . .
H5C H 0.295429 0.967427 0.710003 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2444(2) 0.64571(19) 0.84531(12) 0.0300(7) Uani 1 1 d . . . . .
C7 C 0.2857(3) 0.5728(2) 0.86215(15) 0.0452(9) Uani 1 1 d D U . . .
C8 C 0.2456(3) 0.5142(2) 0.88672(16) 0.0590(13) Uani 1 1 d . . . . .
H8 H 0.272191 0.464316 0.897737 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1696(3) 0.5269(2) 0.89517(16) 0.0549(12) Uani 1 1 d . . . . .
H9 H 0.143225 0.485983 0.911137 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1316(2) 0.5988(2) 0.88053(14) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.079435 0.607584 0.887682 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1668(2) 0.6596(2) 0.85552(13) 0.0337(7) Uani 1 1 d . . . . .
C15 C 0.1212(2) 0.7381(2) 0.84143(16) 0.0461(9) Uani 1 1 d . . . . .
H15 H 0.154189 0.774391 0.822999 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1119(3) 0.7772(3) 0.89906(19) 0.0606(11) Uani 1 1 d . . . . .
H16A H 0.077886 0.743225 0.916858 0.091 Uiso 1 1 calc R U . . .
H16B H 0.084945 0.829004 0.889008 0.091 Uiso 1 1 calc R U . . .
H16C H 0.167043 0.784260 0.928132 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0355(3) 0.7264(4) 0.7962(2) 0.0786(16) Uani 1 1 d . . . . .
H17A H 0.041884 0.706015 0.758119 0.118 Uiso 1 1 calc R U . . .
H17B H 0.006078 0.777317 0.788925 0.118 Uiso 1 1 calc R U . . .
H17C H 0.003601 0.688354 0.812621 0.118 Uiso 1 1 calc R U . . .
C18 C 0.2181(2) 0.85904(19) 0.65302(13) 0.0339(7) Uani 1 1 d . . . . .
C19 C 0.1416(2) 0.8951(2) 0.64734(15) 0.0431(8) Uani 1 1 d D U . . .
C20 C 0.0963(3) 0.9243(2) 0.59082(17) 0.0552(11) Uani 1 1 d . . . . .
H20 H 0.043625 0.948368 0.586047 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1271(3) 0.9185(2) 0.54184(16) 0.0648(14) Uani 1 1 d . . . . .
H21 H 0.095487 0.938359 0.503564 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2026(4) 0.8845(2) 0.54822(16) 0.0631(14) Uani 1 1 d . . . . .
H22 H 0.223103 0.881121 0.514107 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2504(3) 0.8545(2) 0.60345(14) 0.0443(9) Uani 1 1 d D . . . .
C30 C 0.4317(2) 0.6709(2) 0.73023(15) 0.0400(8) Uani 1 1 d D U . . .
H30C H 0.454417 0.646250 0.770569 0.048 Uiso 0.436(2) 1 calc R U P A 2
H30D H 0.434989 0.729335 0.734657 0.048 Uiso 0.436(2) 1 calc R U P A 2
H30A H 0.439237 0.688858 0.772263 0.048 Uiso 0.564(2) 1 calc R U P A 1
H30B H 0.447110 0.714680 0.707037 0.048 Uiso 0.564(2) 1 calc R U P A 1
C32 C 0.4355(3) 0.5619(3) 0.66764(18) 0.0531(10) Uani 1 1 d D U . . .
H32A H 0.452097 0.587910 0.634544 0.064 Uiso 0.564(2) 1 calc R U P A 1
H32B H 0.445833 0.504119 0.666414 0.064 Uiso 0.564(2) 1 calc R U P A 1
H32C H 0.443008 0.544983 0.628546 0.064 Uiso 0.436(2) 1 calc R U P A 2
H32D H 0.458299 0.520421 0.698373 0.064 Uiso 0.436(2) 1 calc R U P A 2
C33 C 0.3456(2) 0.5777(2) 0.66170(16) 0.0453(9) Uani 1 1 d D U . . .
H33A H 0.314873 0.591011 0.619359 0.054 Uiso 1 1 calc R U . . .
H33B H 0.319391 0.530665 0.674198 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3652(6) 0.5446(5) 0.8523(5) 0.043(2) Uani 0.564(2) 1 d D U P A 1
H12 H 0.389984 0.588464 0.834050 0.052 Uiso 0.564(2) 1 calc R U P A 1
C13 C 0.4227(6) 0.5266(6) 0.9167(4) 0.057(2) Uani 0.564(2) 1 d D U P A 1
H13A H 0.428248 0.574248 0.941791 0.085 Uiso 0.564(2) 1 calc R U P A 1
H13B H 0.477689 0.510426 0.914196 0.085 Uiso 0.564(2) 1 calc R U P A 1
H13C H 0.398574 0.483573 0.934673 0.085 Uiso 0.564(2) 1 calc R U P A 1
C14 C 0.3570(6) 0.4713(5) 0.8133(4) 0.050(2) Uani 0.564(2) 1 d D U P A 1
H14A H 0.345848 0.425159 0.835588 0.075 Uiso 0.564(2) 1 calc R U P A 1
H14B H 0.408783 0.462839 0.802810 0.075 Uiso 0.564(2) 1 calc R U P A 1
H14C H 0.310893 0.478405 0.776256 0.075 Uiso 0.564(2) 1 calc R U P A 1
C24 C 0.1069(5) 0.9168(5) 0.7035(4) 0.0461(16) Uani 0.564(2) 1 d D U P A 1
H24 H 0.135496 0.887046 0.741258 0.055 Uiso 0.564(2) 1 calc R U P A 1
C25 C 0.0978(5) 1.0051(4) 0.7139(3) 0.0532(16) Uani 0.564(2) 1 d D U P A 1
H25A H 0.151120 1.031698 0.718513 0.080 Uiso 0.564(2) 1 calc R U P A 1
H25B H 0.080845 1.012650 0.750692 0.080 Uiso 0.564(2) 1 calc R U P A 1
H25C H 0.055435 1.027695 0.679275 0.080 Uiso 0.564(2) 1 calc R U P A 1
C26 C 0.0093(4) 0.8890(5) 0.6729(4) 0.0557(18) Uani 0.564(2) 1 d D U P A 1
H26A H -0.019352 0.928320 0.642780 0.084 Uiso 0.564(2) 1 calc R U P A 1
H26B H -0.018712 0.884890 0.704489 0.084 Uiso 0.564(2) 1 calc R U P A 1
H26C H 0.008177 0.837248 0.653274 0.084 Uiso 0.564(2) 1 calc R U P A 1
C27 C 0.3357(5) 0.8211(6) 0.6081(4) 0.059(3) Uani 0.745(6) 1 d D U P B 1
H27 H 0.360025 0.801917 0.650560 0.071 Uiso 0.745(6) 1 calc R U P B 1
C28 C 0.3970(5) 0.8813(6) 0.5953(4) 0.086(3) Uani 0.745(6) 1 d D U P B 1
H28A H 0.450091 0.854972 0.598533 0.130 Uiso 0.745(6) 1 calc R U P B 1
H28B H 0.405895 0.924614 0.624863 0.130 Uiso 0.745(6) 1 calc R U P B 1
H28C H 0.374050 0.902839 0.554471 0.130 Uiso 0.745(6) 1 calc R U P B 1
C29 C 0.3307(6) 0.7494(4) 0.5661(4) 0.079(2) Uani 0.745(6) 1 d D U P B 1
H29A H 0.306409 0.766066 0.523965 0.118 Uiso 0.745(6) 1 calc R U P B 1
H29B H 0.295731 0.708182 0.576099 0.118 Uiso 0.745(6) 1 calc R U P B 1
H29C H 0.386705 0.728287 0.571286 0.118 Uiso 0.745(6) 1 calc R U P B 1
C31 C 0.4839(4) 0.5967(4) 0.7290(3) 0.0460(15) Uani 0.564(2) 1 d D U P A 1
H31A H 0.484605 0.560098 0.762688 0.055 Uiso 0.564(2) 1 calc R U P A 1
H31B H 0.541724 0.610481 0.730419 0.055 Uiso 0.564(2) 1 calc R U P A 1
C34 C 0.0964(5) 0.6715(4) 0.6186(3) 0.0519(17) Uani 0.745(6) 1 d D U P B 1
H34A H 0.104418 0.729510 0.616080 0.062 Uiso 0.745(6) 1 calc R U P B 1
H34B H 0.038238 0.662230 0.618606 0.062 Uiso 0.745(6) 1 calc R U P B 1
C35 C 0.1107(5) 0.6319(6) 0.5636(3) 0.106(3) Uani 0.745(6) 1 d D U P B 1
H35A H 0.070063 0.651944 0.526916 0.160 Uiso 0.745(6) 1 calc R U P B 1
H35B H 0.104123 0.574351 0.566294 0.160 Uiso 0.745(6) 1 calc R U P B 1
H35C H 0.167090 0.643825 0.561911 0.160 Uiso 0.745(6) 1 calc R U P B 1
C36 C 0.1479(4) 0.5587(4) 0.6912(4) 0.0544(19) Uani 0.745(6) 1 d D U P B 1
H36A H 0.195163 0.546230 0.727112 0.065 Uiso 0.745(6) 1 calc R U P B 1
H36B H 0.153755 0.525443 0.657359 0.065 Uiso 0.745(6) 1 calc R U P B 1
C37 C 0.0696(4) 0.5368(4) 0.7043(3) 0.0618(17) Uani 0.745(6) 1 d D U P B 1
H37A H 0.022460 0.546353 0.668313 0.093 Uiso 0.745(6) 1 calc R U P B 1
H37B H 0.063232 0.569114 0.737894 0.093 Uiso 0.745(6) 1 calc R U P B 1
H37C H 0.071334 0.480533 0.715238 0.093 Uiso 0.745(6) 1 calc R U P B 1
C12A C 0.3799(7) 0.5715(8) 0.8626(6) 0.049(3) Uani 0.436(2) 1 d D U P A 2
H12A H 0.391704 0.622367 0.844423 0.059 Uiso 0.436(2) 1 calc R U P A 2
C13A C 0.4483(7) 0.5594(7) 0.9233(5) 0.051(3) Uani 0.436(2) 1 d D U P A 2
H13D H 0.437694 0.510137 0.942289 0.076 Uiso 0.436(2) 1 calc R U P A 2
H13E H 0.447845 0.604312 0.950170 0.076 Uiso 0.436(2) 1 calc R U P A 2
H13F H 0.502761 0.556277 0.915854 0.076 Uiso 0.436(2) 1 calc R U P A 2
C14A C 0.3913(9) 0.5029(7) 0.8214(5) 0.059(3) Uani 0.436(2) 1 d D U P A 2
H14D H 0.447491 0.505170 0.816878 0.089 Uiso 0.436(2) 1 calc R U P A 2
H14E H 0.350227 0.508069 0.781550 0.089 Uiso 0.436(2) 1 calc R U P A 2
H14F H 0.383410 0.452048 0.839509 0.089 Uiso 0.436(2) 1 calc R U P A 2
C24A C 0.1043(6) 0.8858(6) 0.6950(4) 0.0423(19) Uani 0.436(2) 1 d D U P A 2
H24A H 0.137639 0.840574 0.717908 0.051 Uiso 0.436(2) 1 calc R U P A 2
C25A C 0.1355(6) 0.9547(6) 0.7399(4) 0.057(2) Uani 0.436(2) 1 d D U P A 2
H25D H 0.196468 0.954516 0.753633 0.085 Uiso 0.436(2) 1 calc R U P A 2
H25E H 0.114042 0.948053 0.774760 0.085 Uiso 0.436(2) 1 calc R U P A 2
H25F H 0.115741 1.005204 0.719829 0.085 Uiso 0.436(2) 1 calc R U P A 2
C26A C 0.0273(6) 0.8691(6) 0.7011(5) 0.056(2) Uani 0.436(2) 1 d D U P A 2
H26D H -0.015684 0.890282 0.666164 0.084 Uiso 0.436(2) 1 calc R U P A 2
H26E H 0.021960 0.893726 0.738182 0.084 Uiso 0.436(2) 1 calc R U P A 2
H26F H 0.020638 0.811529 0.703206 0.084 Uiso 0.436(2) 1 calc R U P A 2
C27A C 0.3307(11) 0.8090(15) 0.6093(11) 0.053(6) Uani 0.255(6) 1 d D U P B 2
H27A H 0.338224 0.765280 0.639674 0.064 Uiso 0.255(6) 1 calc R U P B 2
C28A C 0.4029(9) 0.8687(12) 0.6275(9) 0.067(5) Uani 0.255(6) 1 d D U P B 2
H28D H 0.382406 0.921803 0.613161 0.100 Uiso 0.255(6) 1 calc R U P B 2
H28E H 0.446371 0.853046 0.609232 0.100 Uiso 0.255(6) 1 calc R U P B 2
H28F H 0.425912 0.869455 0.671596 0.100 Uiso 0.255(6) 1 calc R U P B 2
C29A C 0.3296(15) 0.7765(12) 0.5470(8) 0.071(6) Uani 0.255(6) 1 d D U P B 2
H29D H 0.276667 0.749241 0.528672 0.106 Uiso 0.255(6) 1 calc R U P B 2
H29E H 0.375651 0.739092 0.551597 0.106 Uiso 0.255(6) 1 calc R U P B 2
H29F H 0.335644 0.820541 0.520851 0.106 Uiso 0.255(6) 1 calc R U P B 2
C31A C 0.4775(6) 0.6430(6) 0.6878(4) 0.053(2) Uani 0.436(2) 1 d D U P A 2
H31C H 0.537694 0.636986 0.708446 0.063 Uiso 0.436(2) 1 calc R U P A 2
H31D H 0.469683 0.679675 0.653076 0.063 Uiso 0.436(2) 1 calc R U P A 2
C34A C 0.1064(17) 0.6473(12) 0.6128(7) 0.064(5) Uani 0.255(6) 1 d D U P B 2
H34C H 0.063326 0.689104 0.606873 0.076 Uiso 0.255(6) 1 calc R U P B 2
H34D H 0.143474 0.660162 0.587806 0.076 Uiso 0.255(6) 1 calc R U P B 2
C35A C 0.0691(11) 0.5718(10) 0.5970(6) 0.064(4) Uani 0.255(6) 1 d D U P B 2
H35D H 0.105652 0.537233 0.581273 0.077 Uiso 0.255(6) 1 calc R U P B 2
H35E H 0.015005 0.577353 0.565435 0.077 Uiso 0.255(6) 1 calc R U P B 2
C36A C 0.1297(15) 0.5663(11) 0.7040(8) 0.058(4) Uani 0.255(6) 1 d D U P B 2
H36C H 0.175868 0.527406 0.713790 0.070 Uiso 0.255(6) 1 calc R U P B 2
H36D H 0.114187 0.578777 0.741159 0.070 Uiso 0.255(6) 1 calc R U P B 2
C37A C 0.0562(12) 0.5359(11) 0.6548(8) 0.068(4) Uani 0.255(6) 1 d D U P B 2
H37D H 0.003258 0.554305 0.660864 0.081 Uiso 0.255(6) 1 calc R U P B 2
H37E H 0.056185 0.477214 0.653203 0.081 Uiso 0.255(6) 1 calc R U P B 2
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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
0 1 0 0.1788
-2 -9 8 0.1750
4 -2 -15 0.1795
-4 1 15 0.2093
-4 -3 14 0.1782
2 -9 -9 0.2260
-2 -1 1 0.1218
10 1 0 0.0297
0 1 -1 0.2209
-1 2 -2 0.1936
-1 0 1 0.1482
-1 1 0 0.1623
1 0 -1 0.1276
1 -1 0 0.1623
-10 0 -1 0.0682
2 0 1 0.0666
8 -2 7 0.0838
11 -3 -4 0.1031
-1 0 -2 0.1486
-4 -10 -2 0.2095
-2 2 1 0.1736
-1 2 0 0.1759
-9 2 12 0.1749
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
N3A Si1A C38A 110.9(12) . . ?
N3A Si1A C42A 109.1(14) . . ?
N3A Si1A C46A 113.4(13) . . ?
C38A Si1A C42A 108.3(6) . . ?
C38A Si1A C46A 107.4(6) . . ?
C42A Si1A C46A 107.6(6) . . ?
N3A Si2A C50A 113.4(11) . . ?
N3A Si2A C54A 112.7(13) . . ?
N3A Si2A C58A 109.0(13) . . ?
C54A Si2A C50A 107.3(5) . . ?
C54A Si2A C58A 106.3(5) . . ?
C58A Si2A C50A 107.8(5) . . ?
Si2A N3A Si1A 176(2) . . ?
C39A C38A Si1A 109.9(6) . . ?
C39A C38A C40A 107.2(8) . . ?
C39A C38A C41A 106.4(7) . . ?
C40A C38A Si1A 109.1(9) . . ?
C41A C38A Si1A 115.5(6) . . ?
C41A C38A C40A 108.3(8) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C43A C42A Si1A 110.5(5) . . ?
C43A C42A C44A 106.6(6) . . ?
C44A C42A Si1A 117.0(6) . . ?
C45A C42A Si1A 109.3(6) . . ?
C45A C42A C43A 105.4(7) . . ?
C45A C42A C44A 107.2(6) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C47A C46A Si1A 116.3(6) . . ?
C47A C46A C48A 107.1(6) . . ?
C48A C46A Si1A 109.8(6) . . ?
C49A C46A Si1A 110.3(6) . . ?
C49A C46A C47A 107.1(7) . . ?
C49A C46A C48A 105.5(7) . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46A C49A H49A 109.5 . . ?
C46A C49A H49B 109.5 . . ?
C46A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C51A C50A Si2A 110.6(6) . . ?
C51A C50A C53A 106.4(7) . . ?
C52A C50A Si2A 110.6(6) . . ?
C52A C50A C51A 105.3(8) . . ?
C52A C50A C53A 107.4(7) . . ?
C53A C50A Si2A 116.0(7) . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50A C53A H53A 109.5 . . ?
C50A C53A H53B 109.5 . . ?
C50A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A Si2A 108.8(6) . . ?
C55A C54A C57A 103.9(8) . . ?
C56A C54A Si2A 117.5(7) . . ?
C56A C54A C55A 107.0(8) . . ?
C56A C54A C57A 106.9(7) . . ?
C57A C54A Si2A 111.7(7) . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54A C56A H56A 109.5 . . ?
C54A C56A H56B 109.5 . . ?
C54A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C54A C57A H57A 109.5 . . ?
C54A C57A H57B 109.5 . . ?
C54A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C59A C58A Si2A 115.8(6) . . ?
C60A C58A Si2A 110.0(5) . . ?
C60A C58A C59A 107.4(6) . . ?
C60A C58A C61A 106.2(7) . . ?
C61A C58A Si2A 110.8(6) . . ?
C61A C58A C59A 106.1(6) . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58A C60A H60A 109.5 . . ?
C58A C60A H60B 109.5 . . ?
C58A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C58A C61A H61A 109.5 . . ?
C58A C61A H61B 109.5 . . ?
C58A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
N3 Si1 C38 114.1(11) . . ?
N3 Si1 C42 111.1(10) . . ?
N3 Si1 C46 110.8(12) . . ?
C38 Si1 C46 106.5(4) . . ?
C42 Si1 C38 106.5(4) . . ?
C42 Si1 C46 107.4(5) . . ?
N3 Si2 C50 108.6(9) . . ?
N3 Si2 C54 112.9(10) . . ?
N3 Si2 C58 113.2(11) . . ?
C54 Si2 C50 107.1(4) . . ?
C58 Si2 C50 106.9(4) . . ?
C58 Si2 C54 107.8(4) . . ?
Si2 N3 Si1 173.4(18) . . ?
C39 C38 Si1 110.3(4) . . ?
C40 C38 Si1 110.5(5) . . ?
C40 C38 C39 104.5(6) . . ?
C40 C38 C41 106.8(5) . . ?
C41 C38 Si1 116.7(5) . . ?
C41 C38 C39 107.2(5) . . ?
C38 C39 H39D 109.5 . . ?
C38 C39 H39E 109.5 . . ?
C38 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C38 C40 H40D 109.5 . . ?
C38 C40 H40E 109.5 . . ?
C38 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C38 C41 H41D 109.5 . . ?
C38 C41 H41E 109.5 . . ?
C38 C41 H41F 109.5 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C43 C42 Si1 109.1(5) . . ?
C43 C42 C44 107.8(5) . . ?
C43 C42 C45 105.7(5) . . ?
C44 C42 Si1 116.7(5) . . ?
C45 C42 Si1 110.1(5) . . ?
C45 C42 C44 106.9(5) . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 H44D 109.5 . . ?
C42 C44 H44E 109.5 . . ?
C42 C44 H44F 109.5 . . ?
H44D C44 H44E 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C42 C45 H45D 109.5 . . ?
C42 C45 H45E 109.5 . . ?
C42 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C47 C46 Si1 116.5(5) . . ?
C47 C46 C48 107.3(6) . . ?
C47 C46 C49 106.6(7) . . ?
C48 C46 Si1 110.1(5) . . ?
C49 C46 Si1 109.8(7) . . ?
C49 C46 C48 106.0(7) . . ?
C46 C47 H47D 109.5 . . ?
C46 C47 H47E 109.5 . . ?
C46 C47 H47F 109.5 . . ?
H47D C47 H47E 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C46 C48 H48D 109.5 . . ?
C46 C48 H48E 109.5 . . ?
C46 C48 H48F 109.5 . . ?
H48D C48 H48E 109.5 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C46 C49 H49D 109.5 . . ?
C46 C49 H49E 109.5 . . ?
C46 C49 H49F 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C51 C50 Si2 110.9(6) . . ?
C51 C50 C52 104.5(6) . . ?
C51 C50 C53 107.2(5) . . ?
C52 C50 Si2 108.9(5) . . ?
C53 C50 Si2 116.8(5) . . ?
C53 C50 C52 107.7(7) . . ?
C50 C51 H51D 109.5 . . ?
C50 C51 H51E 109.5 . . ?
C50 C51 H51F 109.5 . . ?
H51D C51 H51E 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C50 C52 H52D 109.5 . . ?
C50 C52 H52E 109.5 . . ?
C50 C52 H52F 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C50 C53 H53D 109.5 . . ?
C50 C53 H53E 109.5 . . ?
C50 C53 H53F 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C55 C54 Si2 110.2(6) . . ?
C55 C54 C56 107.7(7) . . ?
C56 C54 Si2 115.6(6) . . ?
C57 C54 Si2 110.6(5) . . ?
C57 C54 C55 104.9(7) . . ?
C57 C54 C56 107.2(6) . . ?
C54 C55 H55D 109.5 . . ?
C54 C55 H55E 109.5 . . ?
C54 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C54 C56 H56D 109.5 . . ?
C54 C56 H56E 109.5 . . ?
C54 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C54 C57 H57D 109.5 . . ?
C54 C57 H57E 109.5 . . ?
C54 C57 H57F 109.5 . . ?
H57D C57 H57E 109.5 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
C59 C58 Si2 115.5(5) . . ?
C60 C58 Si2 111.6(6) . . ?
C60 C58 C59 107.6(6) . . ?
C60 C58 C61 105.0(6) . . ?
C61 C58 Si2 110.4(5) . . ?
C61 C58 C59 106.0(6) . . ?
C58 C59 H59D 109.5 . . ?
C58 C59 H59E 109.5 . . ?
C58 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C58 C60 H60D 109.5 . . ?
C58 C60 H60E 109.5 . . ?
C58 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C58 C61 H61D 109.5 . . ?
C58 C61 H61E 109.5 . . ?
C58 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
O1 Mg1 N1 108.85(10) . . ?
O1 Mg1 N2 109.87(11) . . ?
O2 Mg1 O1 102.23(10) . . ?
O2 Mg1 N1 117.20(11) . . ?
O2 Mg1 N2 120.81(11) . . ?
N1 Mg1 N2 97.71(11) . . ?
C30 O1 Mg1 119.11(18) . . ?
C33 O1 Mg1 132.0(2) . . ?
C33 O1 C30 108.9(3) . . ?
C34 O2 Mg1 122.2(3) . . ?
C36 O2 Mg1 117.6(3) . . ?
C36 O2 C34 118.8(5) . . ?
C34A O2 Mg1 129.8(9) . . ?
C34A O2 C36A 110.8(11) . . ?
C36A O2 Mg1 118.3(8) . . ?
C2 N1 Mg1 116.8(2) . . ?
C2 N1 C6 120.6(2) . . ?
C6 N1 Mg1 122.63(19) . . ?
C4 N2 Mg1 116.7(2) . . ?
C4 N2 C18 120.4(3) . . ?
C18 N2 Mg1 122.90(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.5(3) . . ?
N1 C2 C3 124.4(3) . . ?
C3 C2 C1 116.1(3) . . ?
C2 C3 H3 114.7 . . ?
C2 C3 C4 130.6(3) . . ?
C4 C3 H3 114.7 . . ?
N2 C4 C3 124.0(3) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 115.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.1(3) . . ?
C7 C6 C11 120.2(3) . . ?
C11 C6 N1 118.4(3) . . ?
C6 C7 C12 128.7(5) . . ?
C6 C7 C12A 115.2(6) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C12 113.1(5) . . ?
C8 C7 C12A 125.8(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C15 122.9(3) . . ?
C10 C11 C6 118.2(3) . . ?
C10 C11 C15 118.9(3) . . ?
C11 C15 H15 108.5 . . ?
C11 C15 C16 111.1(3) . . ?
C11 C15 C17 110.6(4) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 109.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.3(3) . . ?
C19 C18 C23 120.7(3) . . ?
C23 C18 N2 119.8(3) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C24 124.3(4) . . ?
C18 C19 C24A 118.6(5) . . ?
C20 C19 C24 116.6(5) . . ?
C20 C19 C24A 121.4(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 122.9(4) . . ?
C18 C23 C27A 119.8(10) . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 C27 118.8(5) . . ?
C22 C23 C27A 121.6(10) . . ?
O1 C30 H30C 110.9 . . ?
O1 C30 H30D 110.9 . . ?
O1 C30 H30A 110.9 . . ?
O1 C30 H30B 110.9 . . ?
O1 C30 C31 104.3(3) . . ?
O1 C30 C31A 104.1(4) . . ?
H30C C30 H30D 109.0 . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C31A C30 H30C 110.9 . . ?
C31A C30 H30D 110.9 . . ?
H32A C32 H32B 108.8 . . ?
H32C C32 H32D 109.1 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C33 C32 H32C 111.1 . . ?
C33 C32 H32D 111.1 . . ?
C33 C32 C31 105.4(4) . . ?
C33 C32 C31A 103.2(4) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31A C32 H32C 111.1 . . ?
C31A C32 H32D 111.1 . . ?
O1 C33 C32 105.7(3) . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C7 C12 H12 109.2 . . ?
C7 C12 C13 104.5(7) . . ?
C7 C12 C14 114.8(7) . . ?
C13 C12 H12 109.2 . . ?
C14 C12 H12 109.2 . . ?
C14 C12 C13 109.6(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C24 H24 113.3 . . ?
C19 C24 C26 97.9(6) . . ?
C25 C24 C19 115.2(6) . . ?
C25 C24 H24 113.3 . . ?
C25 C24 C26 102.2(6) . . ?
C26 C24 H24 113.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.3 . . ?
C23 C27 C28 114.5(7) . . ?
C23 C27 C29 111.7(7) . . ?
C28 C27 H27 107.3 . . ?
C28 C27 C29 108.3(6) . . ?
C29 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 C32 100.2(4) . . ?
C30 C31 H31A 111.7 . . ?
C30 C31 H31B 111.7 . . ?
C32 C31 H31A 111.7 . . ?
C32 C31 H31B 111.7 . . ?
H31A C31 H31B 109.5 . . ?
O2 C34 H34A 109.1 . . ?
O2 C34 H34B 109.1 . . ?
O2 C34 C35 112.3(5) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 H36A 108.7 . . ?
O2 C36 H36B 108.7 . . ?
O2 C36 C37 114.4(5) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C12A H12A 107.9 . . ?
C13A C12A C7 119.1(10) . . ?
C13A C12A H12A 107.9 . . ?
C14A C12A C7 108.1(9) . . ?
C14A C12A H12A 107.9 . . ?
C14A C12A C13A 105.6(10) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C19 C24A H24A 100.9 . . ?
C19 C24A C25A 107.3(7) . . ?
C25A C24A H24A 100.9 . . ?
C26A C24A C19 137.9(9) . . ?
C26A C24A H24A 100.9 . . ?
C26A C24A C25A 103.3(8) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23 C27A H27A 111.2 . . ?
C23 C27A C28A 107.6(15) . . ?
C23 C27A C29A 109.1(15) . . ?
C28A C27A H27A 111.2 . . ?
C29A C27A H27A 111.2 . . ?
C29A C27A C28A 106.4(16) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C30 C31A C32 101.5(5) . . ?
C30 C31A H31C 111.5 . . ?
C30 C31A H31D 111.5 . . ?
C32 C31A H31C 111.5 . . ?
C32 C31A H31D 111.5 . . ?
H31C C31A H31D 109.3 . . ?
O2 C34A H34C 110.6 . . ?
O2 C34A H34D 110.6 . . ?
H34C C34A H34D 108.7 . . ?
C35A C34A O2 105.7(11) . . ?
C35A C34A H34C 110.6 . . ?
C35A C34A H34D 110.6 . . ?
C34A C35A H35D 110.3 . . ?
C34A C35A H35E 110.3 . . ?
C34A C35A C37A 107.0(12) . . ?
H35D C35A H35E 108.6 . . ?
C37A C35A H35D 110.3 . . ?
C37A C35A H35E 110.3 . . ?
O2 C36A H36C 111.3 . . ?
O2 C36A H36D 111.3 . . ?
H36C C36A H36D 109.2 . . ?
C37A C36A O2 102.4(10) . . ?
C37A C36A H36C 111.3 . . ?
C37A C36A H36D 111.3 . . ?
C35A C37A H37D 111.1 . . ?
C35A C37A H37E 111.1 . . ?
C36A C37A C35A 103.4(12) . . ?
C36A C37A H37D 111.1 . . ?
C36A C37A H37E 111.1 . . ?
H37D C37A H37E 109.0 . . ?
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
Si1A N3A 1.654(7) . ?
Si1A C38A 1.955(11) . ?
Si1A C42A 1.968(11) . ?
Si1A C46A 1.974(12) . ?
Si2A N3A 1.652(7) . ?
Si2A C50A 1.974(10) . ?
Si2A C54A 1.954(12) . ?
Si2A C58A 1.973(12) . ?
C38A C39A 1.541(11) . ?
C38A C40A 1.557(18) . ?
C38A C41A 1.544(9) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C43A 1.543(10) . ?
C42A C44A 1.557(9) . ?
C42A C45A 1.541(13) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A C47A 1.535(11) . ?
C46A C48A 1.545(10) . ?
C46A C49A 1.518(12) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C51A 1.545(10) . ?
C50A C52A 1.512(12) . ?
C50A C53A 1.560(11) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.536(12) . ?
C54A C56A 1.536(11) . ?
C54A C57A 1.560(13) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A C59A 1.550(9) . ?
C58A C60A 1.539(11) . ?
C58A C61A 1.548(11) . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
Si1 N3 1.649(7) . ?
Si1 C38 1.979(9) . ?
Si1 C42 1.968(9) . ?
Si1 C46 1.981(10) . ?
Si2 N3 1.648(6) . ?
Si2 C50 1.985(10) . ?
Si2 C54 1.967(10) . ?
Si2 C58 1.962(10) . ?
C38 C39 1.550(8) . ?
C38 C40 1.530(10) . ?
C38 C41 1.549(8) . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 C43 1.532(10) . ?
C42 C44 1.548(8) . ?
C42 C45 1.543(10) . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 C47 1.537(8) . ?
C46 C48 1.546(9) . ?
C46 C49 1.544(12) . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C48 H48D 0.9800 . ?
C48 H48E 0.9800 . ?
C48 H48F 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50 C51 1.534(9) . ?
C50 C52 1.545(11) . ?
C50 C53 1.535(9) . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
C54 C55 1.545(11) . ?
C54 C56 1.550(10) . ?
C54 C57 1.542(11) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C57 H57D 0.9800 . ?
C57 H57E 0.9800 . ?
C57 H57F 0.9800 . ?
C58 C59 1.555(9) . ?
C58 C60 1.508(11) . ?
C58 C61 1.547(8) . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
Mg1 O1 2.003(3) . ?
Mg1 O2 1.984(3) . ?
Mg1 N1 2.011(2) . ?
Mg1 N2 2.013(3) . ?
O1 C30 1.475(4) . ?
O1 C33 1.466(4) . ?
O2 C34 1.473(6) . ?
O2 C36 1.450(7) . ?
O2 C34A 1.438(15) . ?
O2 C36A 1.531(15) . ?
N1 C2 1.336(4) . ?
N1 C6 1.438(4) . ?
N2 C4 1.337(4) . ?
N2 C18 1.453(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(4) . ?
C2 C3 1.404(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(4) . ?
C4 C5 1.508(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(5) . ?
C6 C11 1.410(5) . ?
C7 C8 1.405(6) . ?
C7 C12 1.495(10) . ?
C7 C12A 1.578(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C15 1.516(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(5) . ?
C15 C17 1.524(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.393(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.396(5) . ?
C19 C24 1.611(8) . ?
C19 C24A 1.426(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 C27 1.514(9) . ?
C23 C27A 1.522(17) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(7) . ?
C30 C31A 1.488(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.500(6) . ?
C32 C31 1.532(7) . ?
C32 C31A 1.547(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.550(11) . ?
C12 C14 1.511(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.522(9) . ?
C24 C26 1.652(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.533(10) . ?
C27 C29 1.538(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.478(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.547(13) . ?
C12A C14A 1.544(11) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C24A H24A 1.0000 . ?
C24A C25A 1.543(10) . ?
C24A C26A 1.370(11) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.538(17) . ?
C27A C29A 1.536(17) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.42(2) . ?
C35A H35D 0.9900 . ?
C35A H35E 0.9900 . ?
C35A C37A 1.537(17) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.50(3) . ?
C37A H37D 0.9900 . ?
C37A H37E 0.9900 . ?
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 O1 C30 C31 154.6(3) . . . . ?
Mg1 O1 C30 C31A -156.4(5) . . . . ?
Mg1 O1 C33 C32 -178.3(2) . . . . ?
Mg1 O2 C34 C35 102.4(6) . . . . ?
Mg1 O2 C36 C37 126.6(5) . . . . ?
Mg1 O2 C34A C35A 154.4(11) . . . . ?
Mg1 O2 C36A C37A -177.2(10) . . . . ?
Mg1 N1 C2 C1 -171.1(3) . . . . ?
Mg1 N1 C2 C3 10.8(5) . . . . ?
Mg1 N1 C6 C7 84.0(3) . . . . ?
Mg1 N1 C6 C11 -90.5(3) . . . . ?
Mg1 N2 C4 C3 -13.9(5) . . . . ?
Mg1 N2 C4 C5 166.6(3) . . . . ?
Mg1 N2 C18 C19 95.6(3) . . . . ?
Mg1 N2 C18 C23 -79.0(4) . . . . ?
O1 C30 C31 C32 37.4(5) . . . . ?
O1 C30 C31A C32 -38.2(7) . . . . ?
O2 C34A C35A C37A 29(2) . . . . ?
O2 C36A C37A C35A 24.2(19) . . . . ?
N1 C2 C3 C4 16.1(7) . . . . ?
N1 C6 C7 C8 -171.8(3) . . . . ?
N1 C6 C7 C12 1.8(7) . . . . ?
N1 C6 C7 C12A 19.2(7) . . . . ?
N1 C6 C11 C10 172.5(3) . . . . ?
N1 C6 C11 C15 -8.6(4) . . . . ?
N2 C18 C19 C20 -172.3(3) . . . . ?
N2 C18 C19 C24 16.6(6) . . . . ?
N2 C18 C19 C24A -5.8(6) . . . . ?
N2 C18 C23 C22 172.3(3) . . . . ?
N2 C18 C23 C27 -9.9(6) . . . . ?
N2 C18 C23 C27A -0.6(11) . . . . ?
C1 C2 C3 C4 -162.1(4) . . . . ?
C2 N1 C6 C7 -96.0(4) . . . . ?
C2 N1 C6 C11 89.5(4) . . . . ?
C2 C3 C4 N2 -14.1(7) . . . . ?
C2 C3 C4 C5 165.3(4) . . . . ?
C4 N2 C18 C19 -87.7(4) . . . . ?
C4 N2 C18 C23 97.7(4) . . . . ?
C6 N1 C2 C1 9.0(5) . . . . ?
C6 N1 C2 C3 -169.2(3) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C6 C7 C12 C13 121.9(6) . . . . ?
C6 C7 C12 C14 -118.1(7) . . . . ?
C6 C7 C12A C13A 115.0(9) . . . . ?
C6 C7 C12A C14A -124.6(8) . . . . ?
C6 C11 C15 C16 -116.8(4) . . . . ?
C6 C11 C15 C17 121.2(4) . . . . ?
C7 C6 C11 C10 -2.1(4) . . . . ?
C7 C6 C11 C15 176.8(3) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C7 C12 C13 -64.3(7) . . . . ?
C8 C7 C12 C14 55.8(9) . . . . ?
C8 C7 C12A C13A -53.1(12) . . . . ?
C8 C7 C12A C14A 67.3(11) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C9 C10 C11 C6 -0.2(5) . . . . ?
C9 C10 C11 C15 -179.1(3) . . . . ?
C10 C11 C15 C16 62.1(4) . . . . ?
C10 C11 C15 C17 -59.9(4) . . . . ?
C11 C6 C7 C8 2.6(5) . . . . ?
C11 C6 C7 C12 176.2(5) . . . . ?
C11 C6 C7 C12A -166.4(6) . . . . ?
C18 N2 C4 C3 169.2(3) . . . . ?
C18 N2 C4 C5 -10.2(5) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C18 C19 C24 C25 114.1(6) . . . . ?
C18 C19 C24 C26 -138.4(5) . . . . ?
C18 C19 C24A C25A 90.0(8) . . . . ?
C18 C19 C24A C26A -135.3(12) . . . . ?
C18 C23 C27 C28 -116.0(7) . . . . ?
C18 C23 C27 C29 120.4(6) . . . . ?
C18 C23 C27A C28A -93.6(17) . . . . ?
C18 C23 C27A C29A 151.3(13) . . . . ?
C19 C18 C23 C22 -2.2(5) . . . . ?
C19 C18 C23 C27 175.7(5) . . . . ?
C19 C18 C23 C27A -175.0(10) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C19 C24 C25 -57.2(8) . . . . ?
C20 C19 C24 C26 50.4(6) . . . . ?
C20 C19 C24A C25A -103.9(8) . . . . ?
C20 C19 C24A C26A 30.9(16) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C21 C22 C23 C27 -177.0(6) . . . . ?
C21 C22 C23 C27A 173.7(11) . . . . ?
C22 C23 C27 C28 61.8(8) . . . . ?
C22 C23 C27 C29 -61.8(9) . . . . ?
C22 C23 C27A C28A 93.8(15) . . . . ?
C22 C23 C27A C29A -21(2) . . . . ?
C23 C18 C19 C20 2.2(5) . . . . ?
C23 C18 C19 C24 -168.9(5) . . . . ?
C23 C18 C19 C24A 168.7(5) . . . . ?
C30 O1 C33 C32 1.2(4) . . . . ?
C33 O1 C30 C31 -24.9(4) . . . . ?
C33 O1 C30 C31A 24.0(6) . . . . ?
C33 C32 C31 C30 -37.1(5) . . . . ?
C33 C32 C31A C30 39.0(7) . . . . ?
C12 C7 C8 C9 -175.5(5) . . . . ?
C24 C19 C20 C21 170.8(5) . . . . ?
C31 C32 C33 O1 23.1(5) . . . . ?
C34 O2 C36 C37 -66.8(8) . . . . ?
C36 O2 C34 C35 -63.5(8) . . . . ?
C12A C7 C8 C9 166.8(6) . . . . ?
C24A C19 C20 C21 -167.1(6) . . . . ?
C31A C32 C33 O1 -24.8(5) . . . . ?
C34A O2 C36A C37A -8(2) . . . . ?
C34A C35A C37A C36A -34(2) . . . . ?
C36A O2 C34A C35A -13(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.561(1) 8179 39138 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.439(1) 8154 39138 nmt 1.0006 0.0028 0.0037 0.0031 -1.0006 0.0017 -0.8014
-0.0029 -1.0024
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
-0.0011 1.0002 -0.0003 -0.0090 -0.0551 0.0725
-2.4849 -9.0621 8.3427 0.0068 0.0613 -0.9981
4.0075 -2.4289 -14.5654 0.1185 0.9006 0.4182
-4.0930 1.4349 14.8079 -0.1131 -0.8585 -0.5002
-4.0178 -3.3120 14.2281 -0.0752 -0.5659 -0.8210
2.3390 -8.7447 -8.9785 0.1248 0.9553 -0.2681
-1.9979 -1.0000 1.0024 -0.1621 0.0132 -0.1252
10.3233 0.7990 0.3607 0.9850 -0.1289 0.1148
-0.0021 1.0000 -0.9998 -0.0287 -0.0007 0.1113
-1.0042 2.0001 -1.9982 -0.1527 0.0048 0.2157
-0.9990 0.0002 1.0008 -0.0757 -0.0481 -0.0458
-1.0011 1.0002 0.0011 -0.1044 -0.0488 0.0655
0.9990 -0.0002 -1.0008 0.0757 0.0481 0.0458
1.0011 -1.0002 -0.0011 0.1044 0.0488 -0.0655
-10.2306 -0.3493 -0.8416 -0.9896 0.1297 -0.0628
2.0010 0.0001 0.9968 0.2105 -0.0669 -0.0250
7.7543 -1.8054 6.7000 0.8872 -0.3139 -0.3382
10.5250 -2.8161 -3.6046 0.9586 0.2846 0.0085
-1.0020 -0.0002 -1.9976 -0.1348 0.1150 0.0708
-3.5103 -10.0752 -1.7180 -0.2792 0.6707 -0.6872
-2.0012 2.0006 1.0016 -0.1891 -0.1520 0.0922
-1.0022 2.0004 0.0008 -0.1134 -0.1039 0.1380
-8.8709 1.7228 11.5871 -0.6347 -0.6690 -0.3869
