#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:57:02 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042264.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_7042264
loop_
_publ_author_name
'Bradley, Mark A.'
'Birchall, Chris'
'Blake, Alexander J.'
'Lewis, William'
'Moxey, Graeme J.'
'Kays, Deborah L.'
_publ_section_title
;
 1,8-Bis(silylamido)naphthalene complexes of magnesium and zinc
 synthesised through alkane elimination reactions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4101
_journal_page_last               4110
_journal_paper_doi               10.1039/c7dt00471k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C44 H52 I2 Mg2 N2 O2 Si2'
_chemical_formula_sum            'C44 H52 I2 Mg2 N2 O2 Si2'
_chemical_formula_weight         999.47
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.943(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2536(7)
_cell_length_b                   10.1900(3)
_cell_length_c                   21.7038(7)
_cell_measurement_reflns_used    14629
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.58
_cell_measurement_theta_min      4.08
_cell_volume                     4468.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877   19.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877  -38.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   53.00   94.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877  162.0000  125.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  102.00  154.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   61.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  102.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  125.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   89.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   15.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega -112.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -57.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 18 omega -112.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -57.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 19 omega -116.00  -48.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877 -162.0000   98.0000 68

#__ type_ start__ end____ width___ exp.time_
 20 omega   80.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   61.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00  143.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -162.0000  -81.0000 110

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 24 omega   33.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 25 omega   27.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
 26 omega   85.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000    0.0000 73

#__ type_ start__ end____ width___ exp.time_
 27 omega   83.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
 28 omega -112.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -57.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 29 omega -112.00  -19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -57.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega -115.00  -14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.7877  -77.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 31 omega    2.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       43.7877 -125.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 32 omega   77.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   72.0000  -86.0000 81

#__ type_ start__ end____ width___ exp.time_
 33 omega   80.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   61.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 34 omega   80.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   61.0000   30.0000 78
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0436289000
_diffrn_orient_matrix_UB_12      -0.1074214000
_diffrn_orient_matrix_UB_13      -0.0261644000
_diffrn_orient_matrix_UB_21      -0.0140655000
_diffrn_orient_matrix_UB_22      0.0565194000
_diffrn_orient_matrix_UB_23      -0.0654510000
_diffrn_orient_matrix_UB_31      0.0608690000
_diffrn_orient_matrix_UB_32      0.0902391000
_diffrn_orient_matrix_UB_33      0.0098189000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.758
_diffrn_reflns_theta_min         4.083
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.129
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.5096
_exptl_crystal_size_mid          0.3941
_exptl_crystal_size_min          0.3736
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0502
_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)+(0.0966P)²+19.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4428
_reflns_number_total             4528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00471k1.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7042258--7042265.cif.'
_cod_database_code               7042264
_nottingham_internal_coll_name   MGMBLH
_nottingham_internal_coll_number 11094
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '2.0000 and 4.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   29/1/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_date 30/01/2012
_nottingham_internal_process_user WL
_nottingham_internal_solution_date 30/1/2012
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 30/1/2012
_nottingham_internal_refinement_user MB
_nottingham_internal_validation_date 24/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/10/2016
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C44 H52 I2 Mg2 N2 O2 Si2'
_chemical_oxdiff_usercomment
'MGMBLH #11094 IN FOMBLIN FILM ON MICROMOUNT FOR MB/DLK'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_olex2_date_sample_data_collection 2012-01-29
_olex2_date_sample_submission    2012-01-10
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
I1 I 0.53541(2) 0.36877(3) 0.38366(2) 0.03764(15) Uani 1 1 d . . .
Si1 Si 0.35683(5) 0.55866(10) 0.26664(5) 0.0207(2) Uani 1 1 d . . .
Mg1 Mg 0.51849(6) 0.59295(13) 0.31907(6) 0.0221(3) Uani 1 1 d . . .
O1 O 0.53897(13) 0.7229(3) 0.38940(12) 0.0266(6) Uani 1 1 d . . .
N1 N 0.43282(17) 0.6385(3) 0.26223(16) 0.0218(6) Uani 1 1 d . . .
C1 C 0.43870(18) 0.7789(4) 0.26438(17) 0.0223(7) Uani 1 1 d . . .
C2 C 0.3864(2) 0.8559(4) 0.2814(2) 0.0248(8) Uani 1 1 d . . .
H2 H 0.346871 0.813503 0.291837 0.030 Uiso 1 1 calc R . .
C3 C 0.3892(2) 0.9942(4) 0.28404(19) 0.0273(8) Uani 1 1 d . . .
H3 H 0.352733 1.043003 0.297192 0.033 Uiso 1 1 calc R . .
C4 C 0.4445(2) 1.0571(4) 0.2676(2) 0.0302(9) Uani 1 1 d . . .
H4 H 0.445969 1.150284 0.267835 0.036 Uiso 1 1 calc R . .
C5 C 0.500000 0.9847(5) 0.250000 0.0258(11) Uani 1 2 d S T P
C6 C 0.500000 0.8440(5) 0.250000 0.0230(10) Uani 1 2 d S T P
C7 C 0.3750(2) 0.3809(4) 0.2721(2) 0.0258(8) Uani 1 1 d . . .
H7A H 0.401613 0.354934 0.238053 0.039 Uiso 1 1 calc GR . .
H7B H 0.333423 0.331410 0.269521 0.039 Uiso 1 1 calc GR . .
H7C H 0.399640 0.362170 0.311561 0.039 Uiso 1 1 calc GR . .
C8 C 0.30081(18) 0.5883(4) 0.19505(18) 0.0242(7) Uani 1 1 d . . .
C9 C 0.2821(2) 0.4796(4) 0.15768(19) 0.0289(8) Uani 1 1 d . . .
H9 H 0.297470 0.394656 0.169744 0.035 Uiso 1 1 calc R . .
C10 C 0.2418(2) 0.4935(5) 0.1035(2) 0.0345(9) Uani 1 1 d . . .
H10 H 0.229569 0.418492 0.079394 0.041 Uiso 1 1 calc R . .
C11 C 0.2195(2) 0.6157(5) 0.0849(2) 0.0367(10) Uani 1 1 d . . .
H11 H 0.192236 0.625015 0.047748 0.044 Uiso 1 1 calc R . .
C12 C 0.2368(2) 0.7253(5) 0.1204(2) 0.0337(9) Uani 1 1 d . . .
H12 H 0.221395 0.809743 0.107491 0.040 Uiso 1 1 calc R . .
C13 C 0.2767(2) 0.7114(4) 0.17488(19) 0.0288(8) Uani 1 1 d . . .
H13 H 0.287851 0.787049 0.198994 0.035 Uiso 1 1 calc R . .
C14 C 0.30975(19) 0.5965(4) 0.33629(19) 0.0239(7) Uani 1 1 d . . .
C15 C 0.2409(2) 0.6128(4) 0.3300(2) 0.0275(8) Uani 1 1 d . . .
H15 H 0.219118 0.614890 0.289808 0.033 Uiso 1 1 calc R . .
C16 C 0.2037(2) 0.6260(4) 0.3813(2) 0.0340(10) Uani 1 1 d . . .
H16 H 0.157007 0.635972 0.375865 0.041 Uiso 1 1 calc R . .
C17 C 0.2344(3) 0.6246(4) 0.4396(2) 0.0360(10) Uani 1 1 d . . .
H17 H 0.209032 0.633743 0.474577 0.043 Uiso 1 1 calc R . .
C18 C 0.3032(3) 0.6098(5) 0.4477(2) 0.0378(10) Uani 1 1 d . . .
H18 H 0.324706 0.609896 0.488069 0.045 Uiso 1 1 calc R . .
C19 C 0.3398(2) 0.5950(5) 0.3964(2) 0.0312(8) Uani 1 1 d . . .
H19 H 0.386391 0.583561 0.402100 0.037 Uiso 1 1 calc R . .
C20 C 0.6011(2) 0.7082(6) 0.4261(2) 0.0427(11) Uani 1 1 d . . .
H20A H 0.625769 0.792045 0.425359 0.051 Uiso 1 1 calc R . .
H20B H 0.628017 0.640425 0.406759 0.051 Uiso 1 1 calc R . .
C21 C 0.5935(3) 0.6707(7) 0.4916(3) 0.0521(13) Uani 1 1 d . . .
H21A H 0.562888 0.596437 0.492894 0.078 Uiso 1 1 calc GR . .
H21B H 0.575855 0.745429 0.513672 0.078 Uiso 1 1 calc GR . .
H21C H 0.636661 0.645709 0.511219 0.078 Uiso 1 1 calc GR . .
C22 C 0.4964(3) 0.8213(7) 0.4138(3) 0.0599(18) Uani 1 1 d . . .
H22A H 0.485896 0.795510 0.455975 0.072 Uiso 1 1 calc R . .
H22B H 0.454301 0.824433 0.387754 0.072 Uiso 1 1 calc R . .
C23 C 0.5266(5) 0.9550(6) 0.4161(3) 0.085(3) Uani 1 1 d . . .
H23A H 0.539701 0.978972 0.374948 0.128 Uiso 1 1 calc GR . .
H23B H 0.565632 0.955051 0.445372 0.128 Uiso 1 1 calc GR . .
H23C H 0.494240 1.018635 0.429466 0.128 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'
I I -0.3257 6.8362 '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
_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 -1 14 0.1319 1.0011 -1.0000 14.0004 -0.2152 -0.9869 0.1082
-8 5 0 0.1426 -7.9988 5.0002 0.0002 -0.8861 0.3951 -0.0357
11 -4 1 0.2333 10.9986 -4.0002 0.9993 0.8834 -0.4462 0.3183
3 -6 0 0.1915 2.9993 -6.0002 0.0005 0.7754 -0.3813 -0.3589
-10 -4 -2 0.2295 -9.9993 -4.0001 -1.9984 0.0457 0.0454 -0.9892
5 2 -13 0.2126 4.9984 2.0000 -13.0011 0.3434 0.8937 0.3571
10 4 -6 0.2266 9.9986 4.0001 -6.0018 0.1636 0.4783 0.9106
10 4 0 0.2336 9.9991 4.0001 -0.0016 0.0066 0.0855 0.9696
5 2 12 0.1914 5.0006 2.0001 11.9995 -0.3106 -0.7427 0.6027
-5 -2 -12 0.2305 -5.0006 -2.0001 -11.9995 0.3106 0.7427 -0.6027
-4 4 10 0.1682 -3.9984 4.0002 10.0002 -0.8658 -0.3722 0.2158
-6 -5 -6 0.2170 -6.0002 -5.0002 -5.9988 0.4323 0.1944 -0.8753
6 -4 -10 0.2011 5.9982 -4.0002 -10.0004 0.9531 0.3441 -0.0941
4 5 7 0.2043 4.0005 5.0002 6.9991 -0.5457 -0.2318 0.7634
11 -1 -9 0.2361 10.9979 -1.0001 -9.0013 0.8228 0.3779 0.4908
12 3 -2 0.2417 11.9987 3.0001 -2.0018 0.2536 0.1318 0.9814
4 6 2 0.1878 4.0001 6.0002 1.9988 -0.5223 0.1520 0.8046
-13 2 0 0.2082 -12.9984 2.0001 0.0012 -0.7820 0.2958 -0.6107
-4 4 -11 0.1885 -4.0003 4.0001 -11.0003 -0.3164 1.0023 0.0095
-7 2 -10 0.2043 -7.0000 2.0001 -9.9997 -0.2586 0.8660 -0.3438
5 5 -6 0.2147 4.9992 5.0001 -6.0013 -0.1620 0.6051 0.6966
9 5 -1 0.2164 8.9992 5.0002 -1.0017 -0.1183 0.2216 0.9891
-4 -5 7 0.1741 -3.9992 -5.0001 7.0013 0.1795 -0.6846 -0.6259
3 -4 11 0.1807 3.0004 -4.0001 11.0005 0.2728 -0.9883 -0.0703
7 -2 10 0.2131 7.0000 -2.0001 9.9997 0.2586 -0.8660 0.3438
6 1 -13 0.1991 5.9983 1.0000 -13.0011 0.4944 0.8231 0.3277
-9 -2 10 0.1755 -8.9982 -2.0000 10.0015 -0.4394 -0.6411 -0.6300
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
N1 Si1 C7 106.65(17) . .
N1 Si1 C8 111.24(17) . .
N1 Si1 C14 116.43(17) . .
C7 Si1 C8 108.40(19) . .
C7 Si1 C14 105.01(19) . .
C14 Si1 C8 108.66(17) . .
O1 Mg1 I1 98.57(9) . .
O1 Mg1 N1 113.34(13) . 2_655
O1 Mg1 N1 114.28(13) . .
N1 Mg1 I1 124.16(10) . .
N1 Mg1 I1 124.53(10) 2_655 .
N1 Mg1 N1 82.92(15) . 2_655
C20 O1 Mg1 117.9(3) . .
C22 O1 Mg1 128.9(3) . .
C22 O1 C20 112.8(4) . .
Si1 N1 Mg1 113.78(17) . 2_655
Si1 N1 Mg1 123.85(18) . .
Mg1 N1 Mg1 91.58(14) . 2_655
C1 N1 Si1 122.2(3) . .
C1 N1 Mg1 101.6(2) . 2_655
C1 N1 Mg1 97.9(2) . .
N1 C1 C6 121.0(4) . .
C2 C1 N1 120.5(3) . .
C2 C1 C6 118.4(4) . .
C1 C2 H2 118.5 . .
C1 C2 C3 123.0(4) . .
C3 C2 H2 118.5 . .
C2 C3 H3 120.3 . .
C4 C3 C2 119.5(4) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.5(4) . .
C5 C4 H4 119.7 . .
C4 C5 C4 117.3(5) 2_655 .
C4 C5 C6 121.3(3) . .
C4 C5 C6 121.3(3) 2_655 .
C1 C6 C1 126.0(5) . 2_655
C5 C6 C1 117.0(2) . .
C5 C6 C1 117.0(2) . 2_655
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 Si1 118.1(3) . .
C13 C8 Si1 125.2(3) . .
C13 C8 C9 116.7(4) . .
C8 C9 H9 119.2 . .
C10 C9 C8 121.6(4) . .
C10 C9 H9 119.2 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(4) . .
C11 C10 H10 119.9 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0(4) . .
C12 C11 H11 120.0 . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.9(4) . .
C13 C12 H12 120.1 . .
C8 C13 H13 119.2 . .
C12 C13 C8 121.6(4) . .
C12 C13 H13 119.2 . .
C15 C14 Si1 120.1(3) . .
C19 C14 Si1 122.2(3) . .
C19 C14 C15 117.3(4) . .
C14 C15 H15 119.2 . .
C16 C15 C14 121.5(4) . .
C16 C15 H15 119.2 . .
C15 C16 H16 120.0 . .
C17 C16 C15 120.0(4) . .
C17 C16 H16 120.0 . .
C16 C17 H17 119.9 . .
C16 C17 C18 120.1(4) . .
C18 C17 H17 119.9 . .
C17 C18 H18 120.3 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.3 . .
C14 C19 H19 119.2 . .
C18 C19 C14 121.6(4) . .
C18 C19 H19 119.2 . .
O1 C20 H20A 108.8 . .
O1 C20 H20B 108.8 . .
O1 C20 C21 114.0(4) . .
H20A C20 H20B 107.7 . .
C21 C20 H20A 108.8 . .
C21 C20 H20B 108.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1 C22 H22A 109.0 . .
O1 C22 H22B 109.0 . .
O1 C22 C23 113.1(6) . .
H22A C22 H22B 107.8 . .
C23 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Mg1 2.6898(13) .
Si1 N1 1.749(3) .
Si1 C7 1.851(4) .
Si1 C8 1.884(4) .
Si1 C14 1.882(4) .
Mg1 O1 2.042(3) .
Mg1 N1 2.110(4) .
Mg1 N1 2.131(4) 2_655
O1 C20 1.450(5) .
O1 C22 1.447(6) .
N1 C1 1.437(5) .
C1 C2 1.389(5) .
C1 C6 1.460(4) .
C2 H2 0.9500 .
C2 C3 1.412(5) .
C3 H3 0.9500 .
C3 C4 1.359(6) .
C4 H4 0.9500 .
C4 C5 1.419(5) .
C5 C6 1.433(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.410(6) .
C8 C13 1.405(6) .
C9 H9 0.9500 .
C9 C10 1.392(6) .
C10 H10 0.9500 .
C10 C11 1.375(7) .
C11 H11 0.9500 .
C11 C12 1.388(7) .
C12 H12 0.9500 .
C12 C13 1.394(6) .
C13 H13 0.9500 .
C14 C15 1.402(6) .
C14 C19 1.401(6) .
C15 H15 0.9500 .
C15 C16 1.393(6) .
C16 H16 0.9500 .
C16 C17 1.373(7) .
C17 H17 0.9500 .
C17 C18 1.400(8) .
C18 H18 0.9500 .
C18 C19 1.389(7) .
C19 H19 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.490(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.492(11) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Si1 N1 C1 C2 12.0(5) . .
Si1 N1 C1 C6 -169.3(2) . .
Si1 C8 C9 C10 -179.0(3) . .
Si1 C8 C13 C12 178.3(3) . .
Si1 C14 C15 C16 172.6(3) . .
Si1 C14 C19 C18 -173.3(4) . .
Mg1 O1 C20 C21 -114.0(4) . .
Mg1 O1 C22 C23 -127.2(4) . .
Mg1 N1 C1 C2 140.0(3) 2_655 .
Mg1 N1 C1 C2 -126.7(3) . .
Mg1 N1 C1 C6 -41.3(3) 2_655 .
Mg1 N1 C1 C6 52.0(3) . .
N1 Si1 C8 C9 116.4(3) . .
N1 Si1 C8 C13 -62.4(4) . .
N1 Si1 C14 C15 139.5(3) . .
N1 Si1 C14 C19 -47.7(4) . .
N1 C1 C2 C3 -179.6(4) . .
N1 C1 C6 C1 -3.4(3) . 2_655
N1 C1 C6 C5 176.6(3) . .
C1 C2 C3 C4 2.0(7) . .
C2 C1 C6 C1 175.4(4) . 2_655
C2 C1 C6 C5 -4.6(4) . .
C2 C3 C4 C5 -2.3(6) . .
C3 C4 C5 C4 179.0(5) . 2_655
C3 C4 C5 C6 -1.0(5) . .
C4 C5 C6 C1 4.5(3) 2_655 2_655
C4 C5 C6 C1 -175.5(3) 2_655 .
C4 C5 C6 C1 4.5(3) . .
C4 C5 C6 C1 -175.5(3) . 2_655
C6 C1 C2 C3 1.6(6) . .
C7 Si1 N1 Mg1 64.5(2) . 2_655
C7 Si1 N1 Mg1 -44.9(3) . .
C7 Si1 N1 C1 -172.9(3) . .
C7 Si1 C8 C9 -0.5(4) . .
C7 Si1 C8 C13 -179.4(3) . .
C7 Si1 C14 C15 -102.8(4) . .
C7 Si1 C14 C19 69.9(4) . .
C8 Si1 N1 Mg1 -53.5(2) . 2_655
C8 Si1 N1 Mg1 -162.9(2) . .
C8 Si1 N1 C1 69.0(3) . .
C8 Si1 C14 C15 13.0(4) . .
C8 Si1 C14 C19 -174.2(3) . .
C8 C9 C10 C11 0.6(7) . .
C9 C8 C13 C12 -0.5(6) . .
C9 C10 C11 C12 -0.5(7) . .
C10 C11 C12 C13 0.0(7) . .
C11 C12 C13 C8 0.6(7) . .
C13 C8 C9 C10 0.0(6) . .
C14 Si1 N1 Mg1 71.9(2) . .
C14 Si1 N1 Mg1 -178.71(17) . 2_655
C14 Si1 N1 C1 -56.2(4) . .
C14 Si1 C8 C9 -114.1(3) . .
C14 Si1 C8 C13 67.0(4) . .
C14 C15 C16 C17 0.7(7) . .
C15 C14 C19 C18 -0.4(7) . .
C15 C16 C17 C18 -0.1(7) . .
C16 C17 C18 C19 -0.8(7) . .
C17 C18 C19 C14 1.0(7) . .
C19 C14 C15 C16 -0.5(6) . .
C20 O1 C22 C23 60.7(6) . .
C22 O1 C20 C21 59.1(7) . .
