#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:55:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349220.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_4349220
loop_
_publ_author_name
'Ren, Wenshan'
'Gu, Defa'
_publ_section_title
;
 An Azobenzenyl Anion Radical Complex of Magnesium: Synthesis, Structure,
 and Reactivity Studies.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11962
_journal_page_last               11970
_journal_paper_doi               10.1021/acs.inorgchem.6b02114
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C66 H100 Mg2 N8 Si2'
_chemical_formula_sum            'C66 H100 Mg2 N8 Si2'
_chemical_formula_weight         1110.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.580(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6265(5)
_cell_length_b                   15.0148(2)
_cell_length_c                   23.8050(5)
_cell_measurement_reflns_used    16649
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      71.5680
_cell_measurement_theta_min      4.6460
_cell_volume                     6788.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -29.0000 -142.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   70.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 18 omega    1.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   93.0000   13.2294 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 21 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 22 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 23 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega    2.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   91.0000  137.7788 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   70.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0184854000
_diffrn_orient_matrix_UB_12      0.0177213000
_diffrn_orient_matrix_UB_13      0.0539799000
_diffrn_orient_matrix_UB_21      -0.0753964000
_diffrn_orient_matrix_UB_22      -0.0339671000
_diffrn_orient_matrix_UB_23      -0.0432031000
_diffrn_orient_matrix_UB_31      0.0235231000
_diffrn_orient_matrix_UB_32      -0.0952005000
_diffrn_orient_matrix_UB_33      0.0254760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.570
_diffrn_reflns_theta_min         4.657
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0388
_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)+(0.0526P)²+7.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6088
_reflns_number_total             6501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02114_si_002.cif
_cod_data_source_block           compoud8
_cod_original_cell_volume        6788.1(3)
_cod_database_code               4349220
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C1 H1 N1 Si1 Mg1'
_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 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C16(H16), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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
Si1 Si 0.61885(2) 0.40104(3) 0.42144(2) 0.01582(10) Uani 1 1 d .
Mg1 Mg 0.57578(2) 0.36129(3) 0.54517(2) 0.01143(11) Uani 1 1 d .
N1 N 0.57967(6) 0.42593(8) 0.46939(5) 0.0152(2) Uani 1 1 d .
N2 N 0.53823(6) 0.49732(7) 0.45274(5) 0.0138(2) Uani 1 1 d .
N3 N 0.54573(6) 0.23162(7) 0.52911(5) 0.0126(2) Uani 1 1 d .
N4 N 0.67006(5) 0.33674(7) 0.62427(5) 0.0122(2) Uani 1 1 d .
C1 C 0.49962(7) 0.55613(9) 0.44308(6) 0.0168(3) Uani 1 1 d .
C2 C 0.75396(7) 0.46166(10) 0.67252(7) 0.0192(3) Uani 1 1 d .
C3 C 0.79199(8) 0.51693(10) 0.72516(7) 0.0234(3) Uani 1 1 d .
H3 H 0.8243 0.5568 0.7242 0.028 Uiso 1 1 calc R
C4 C 0.78283(8) 0.51384(10) 0.77853(7) 0.0238(3) Uani 1 1 d .
H4 H 0.8101 0.5494 0.8138 0.029 Uiso 1 1 calc R
C5 C 0.73274(8) 0.45726(10) 0.77905(7) 0.0215(3) Uani 1 1 d .
H5 H 0.7250 0.4572 0.8142 0.026 Uiso 1 1 calc R
C6 C 0.69348(7) 0.40014(9) 0.72776(6) 0.0158(3) Uani 1 1 d .
C7 C 0.70676(7) 0.39987(9) 0.67533(6) 0.0139(3) Uani 1 1 d .
C8 C 0.63660(7) 0.34203(10) 0.72898(6) 0.0189(3) Uani 1 1 d .
H8 H 0.6052 0.3230 0.6849 0.023 Uiso 1 1 calc R
C9 C 0.59237(11) 0.39362(14) 0.75178(12) 0.0465(5) Uani 1 1 d .
H9A H 0.6205 0.4080 0.7962 0.070 Uiso 1 1 calc GR
H9B H 0.5530 0.3579 0.7461 0.070 Uiso 1 1 calc GR
H9C H 0.5757 0.4475 0.7274 0.070 Uiso 1 1 calc GR
C10 C 0.66609(10) 0.25913(13) 0.76878(12) 0.0508(6) Uani 1 1 d .
H10A H 0.6910 0.2249 0.7520 0.076 Uiso 1 1 calc GR
H10B H 0.6283 0.2242 0.7675 0.076 Uiso 1 1 calc GR
H10C H 0.6978 0.2756 0.8122 0.076 Uiso 1 1 calc GR
C11 C 0.76292(8) 0.47454(11) 0.61342(7) 0.0254(3) Uani 1 1 d .
H11 H 0.7328 0.4313 0.5810 0.030 Uiso 1 1 calc R
C12 C 0.73850(10) 0.56819(12) 0.58633(8) 0.0359(4) Uani 1 1 d .
H12A H 0.6894 0.5748 0.5737 0.054 Uiso 1 1 calc GR
H12B H 0.7456 0.5769 0.5499 0.054 Uiso 1 1 calc GR
H12C H 0.7652 0.6116 0.6185 0.054 Uiso 1 1 calc GR
C13 C 0.83894(10) 0.45907(14) 0.62750(9) 0.0384(4) Uani 1 1 d .
H13A H 0.8688 0.5038 0.6567 0.058 Uiso 1 1 calc GR
H13B H 0.8415 0.4625 0.5884 0.058 Uiso 1 1 calc GR
H13C H 0.8542 0.4013 0.6463 0.058 Uiso 1 1 calc GR
C14 C 0.70070(7) 0.25848(9) 0.62818(6) 0.0127(3) Uani 1 1 d .
C15 C 0.77562(7) 0.24212(10) 0.68043(6) 0.0187(3) Uani 1 1 d .
H15A H 0.8067 0.2840 0.6761 0.028 Uiso 1 1 calc GR
H15B H 0.7895 0.1826 0.6767 0.028 Uiso 1 1 calc GR
H15C H 0.7781 0.2494 0.7215 0.028 Uiso 1 1 calc GR
C16 C 0.66772(7) 0.18595(9) 0.58683(6) 0.0132(3) Uani 1 1 d .
H16 H 0.6981 0.1416 0.5875 0.016 Uiso 1 1 calc R
C17 C 0.59584(7) 0.17046(9) 0.54469(6) 0.0132(3) Uani 1 1 d .
C18 C 0.57759(8) 0.07753(9) 0.51711(7) 0.0217(3) Uani 1 1 d .
H18A H 0.6175 0.0518 0.5158 0.033 Uiso 1 1 calc GR
H18B H 0.5385 0.0803 0.4746 0.033 Uiso 1 1 calc GR
H18C H 0.5651 0.0415 0.5435 0.033 Uiso 1 1 calc GR
C19 C 0.42706(7) 0.21066(10) 0.43592(7) 0.0199(3) Uani 1 1 d .
C20 C 0.35761(8) 0.18196(11) 0.41266(7) 0.0269(3) Uani 1 1 d .
H20 H 0.3267 0.1854 0.3690 0.032 Uiso 1 1 calc R
C21 C 0.33364(8) 0.14870(11) 0.45266(8) 0.0289(4) Uani 1 1 d .
H21 H 0.2873 0.1294 0.4361 0.035 Uiso 1 1 calc R
C22 C 0.37917(8) 0.14435(10) 0.51783(8) 0.0252(3) Uani 1 1 d .
H22 H 0.3627 0.1231 0.5450 0.030 Uiso 1 1 calc R
C23 C 0.44908(7) 0.17124(9) 0.54350(7) 0.0192(3) Uani 1 1 d .
C24 C 0.47365(7) 0.20283(9) 0.50194(6) 0.0151(3) Uani 1 1 d .
C25 C 0.49598(8) 0.16788(11) 0.61573(7) 0.0239(3) Uani 1 1 d .
H25 H 0.5405 0.1973 0.6257 0.029 Uiso 1 1 calc R
C26 C 0.46252(11) 0.21891(15) 0.64972(9) 0.0424(5) Uani 1 1 d .
H26A H 0.4534 0.2791 0.6343 0.064 Uiso 1 1 calc GR
H26B H 0.4940 0.2189 0.6950 0.064 Uiso 1 1 calc GR
H26C H 0.4191 0.1908 0.6413 0.064 Uiso 1 1 calc GR
C27 C 0.51283(9) 0.07241(12) 0.64054(8) 0.0350(4) Uani 1 1 d .
H27A H 0.4698 0.0410 0.6293 0.053 Uiso 1 1 calc GR
H27B H 0.5413 0.0731 0.6862 0.053 Uiso 1 1 calc GR
H27C H 0.5379 0.0431 0.6217 0.053 Uiso 1 1 calc GR
C28 C 0.44793(7) 0.25139(10) 0.38918(7) 0.0216(3) Uani 1 1 d .
H28 H 0.4975 0.2693 0.4133 0.026 Uiso 1 1 calc R
C29 C 0.44122(9) 0.18446(12) 0.33793(7) 0.0312(4) Uani 1 1 d .
H29A H 0.4716 0.1345 0.3580 0.047 Uiso 1 1 calc GR
H29B H 0.4545 0.2126 0.3091 0.047 Uiso 1 1 calc GR
H29C H 0.3934 0.1643 0.3145 0.047 Uiso 1 1 calc GR
C30 C 0.40399(8) 0.33549(11) 0.35893(8) 0.0294(4) Uani 1 1 d .
H30A H 0.3550 0.3201 0.3365 0.044 Uiso 1 1 calc GR
H30B H 0.4176 0.3611 0.3295 0.044 Uiso 1 1 calc GR
H30C H 0.4119 0.3779 0.3919 0.044 Uiso 1 1 calc GR
C31 C 0.55432(8) 0.40142(12) 0.33476(7) 0.0278(3) Uani 1 1 d .
H31A H 0.5215 0.3535 0.3255 0.042 Uiso 1 1 calc GR
H31B H 0.5787 0.3939 0.3104 0.042 Uiso 1 1 calc GR
H31C H 0.5294 0.4570 0.3236 0.042 Uiso 1 1 calc GR
C32 C 0.65745(9) 0.28852(11) 0.44763(8) 0.0297(4) Uani 1 1 d .
H32A H 0.6849 0.2873 0.4934 0.044 Uiso 1 1 calc GR
H32B H 0.6870 0.2747 0.4290 0.044 Uiso 1 1 calc GR
H32C H 0.6203 0.2453 0.4341 0.044 Uiso 1 1 calc GR
C33 C 0.68862(9) 0.48205(12) 0.43194(8) 0.0309(4) Uani 1 1 d .
H33A H 0.6709 0.5416 0.4282 0.046 Uiso 1 1 calc GR
H33B H 0.7023 0.4722 0.3996 0.046 Uiso 1 1 calc GR
H33C H 0.7287 0.4742 0.4734 0.046 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'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
N1 Si1 C31 112.42(6) .
N1 Si1 C32 104.76(6) .
N1 Si1 C33 112.72(7) .
C31 Si1 C33 106.11(8) .
C32 Si1 C31 110.75(8) .
C32 Si1 C33 110.17(8) .
N1 Mg1 C1 100.92(5) 5_666
N3 Mg1 N1 115.16(5) .
N3 Mg1 N4 95.11(5) .
N3 Mg1 C1 112.30(5) 5_666
N4 Mg1 N1 116.51(5) .
N4 Mg1 C1 117.70(5) 5_666
Si1 N1 Mg1 134.00(6) .
N2 N1 Si1 116.33(9) .
N2 N1 Mg1 109.42(8) .
C1 N2 N1 172.21(13) .
C17 N3 Mg1 117.69(9) .
C17 N3 C24 118.73(11) .
C24 N3 Mg1 123.58(9) .
C7 N4 Mg1 124.24(8) .
C14 N4 Mg1 117.93(8) .
C14 N4 C7 117.80(10) .
N2 C1 Mg1 157.37(11) 5_666
C3 C2 C7 118.64(13) .
C3 C2 C11 118.26(13) .
C7 C2 C11 123.03(12) .
C4 C3 C2 121.67(14) .
C3 C4 C5 119.25(13) .
C4 C5 C6 121.37(13) .
C5 C6 C7 118.65(13) .
C5 C6 C8 119.64(12) .
C7 C6 C8 121.69(12) .
C2 C7 N4 120.87(12) .
C2 C7 C6 120.09(12) .
C6 C7 N4 119.02(12) .
C9 C8 C6 111.58(13) .
C10 C8 C6 112.52(12) .
C10 C8 C9 110.22(15) .
C2 C11 C12 109.58(13) .
C2 C11 C13 112.14(13) .
C13 C11 C12 110.45(14) .
N4 C14 C15 120.06(12) .
N4 C14 C16 124.34(11) .
C16 C14 C15 115.59(11) .
C17 C16 C14 129.89(12) .
N3 C17 C16 123.96(12) .
N3 C17 C18 120.48(12) .
C16 C17 C18 115.56(12) .
C20 C19 C24 118.42(14) .
C20 C19 C28 118.34(13) .
C24 C19 C28 123.20(12) .
C21 C20 C19 121.78(14) .
C20 C21 C22 119.36(14) .
C21 C22 C23 121.24(14) .
C22 C23 C24 118.96(13) .
C22 C23 C25 118.85(13) .
C24 C23 C25 122.17(12) .
C19 C24 N3 121.29(12) .
C19 C24 C23 120.15(12) .
C23 C24 N3 118.45(12) .
C23 C25 C26 110.72(14) .
C23 C25 C27 112.00(13) .
C26 C25 C27 110.65(14) .
C19 C28 C29 111.83(13) .
C19 C28 C30 109.94(13) .
C29 C28 C30 111.33(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.7567(12) .
Si1 C31 1.8575(15) .
Si1 C32 1.8552(16) .
Si1 C33 1.8594(17) .
Mg1 N1 2.0853(12) .
Mg1 N3 2.0302(12) .
Mg1 N4 2.0409(11) .
Mg1 C1 2.1705(14) 5_666
N1 N2 1.3302(16) .
N2 C1 1.1602(18) .
N3 C17 1.3307(17) .
N3 C24 1.4390(16) .
N4 C7 1.4433(16) .
N4 C14 1.3303(17) .
C1 Mg1 2.1706(14) 5_666
C2 C3 1.3962(19) .
C2 C7 1.4044(19) .
C2 C11 1.5216(19) .
C3 C4 1.377(2) .
C4 C5 1.381(2) .
C5 C6 1.3983(19) .
C6 C7 1.4083(19) .
C6 C8 1.5196(19) .
C8 C9 1.519(2) .
C8 C10 1.509(2) .
C11 C12 1.532(2) .
C11 C13 1.530(2) .
C14 C15 1.5180(17) .
C14 C16 1.4113(18) .
C16 C17 1.4087(18) .
C17 C18 1.5120(18) .
C19 C20 1.397(2) .
C19 C24 1.4084(19) .
C19 C28 1.515(2) .
C20 C21 1.377(2) .
C21 C22 1.385(2) .
C22 C23 1.392(2) .
C23 C24 1.410(2) .
C23 C25 1.523(2) .
C25 C26 1.525(2) .
C25 C27 1.527(2) .
C28 C29 1.533(2) .
C28 C30 1.537(2) .
