# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2H2
_database_code_depnum_ccdc_archive 'CCDC 1531494'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLU
_nottingham_internal_coll_number 12166
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '16.0000 and 4.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   MB
_nottingham_internal_coll_date   1/2/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 05/02/2013
_nottingham_internal_process_user MB
_nottingham_internal_solution_date 05/02/2013
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 18/012/2014
_nottingham_internal_refinement_user MB
_nottingham_internal_self_archive_date 21/2/2014
_nottingham_internal_self_validation_date 18/02/2014
_nottingham_internal_self_validation_user MB
_nottingham_internal_validation_date 25/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 25/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H34 N2 Si2'
_chemical_formula_sum            'C36 H34 N2 Si2'
_chemical_formula_weight         550.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H34 N2 Si2'
_chemical_oxdiff_usercomment     
'MGMBLU #12166 IN FOMBLIN FILM ON MICROMOUNT FOR MB/DLK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8529(5)
_cell_length_b                   12.7192(7)
_cell_length_c                   12.8221(8)
_cell_angle_alpha                100.086(5)
_cell_angle_beta                 92.916(4)
_cell_angle_gamma                106.819(5)
_cell_volume                     1505.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.15
_cell_measurement_theta_min      4.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.332
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET)
(compiled Dec 19 2012,11:08:27)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4706
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.0853
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9878
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.017
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_temperature      120(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 0.986
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00   26.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1627   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1627  -57.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1627   57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972 -125.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   67.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972   15.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -45.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -30.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   46.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -77.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972 -125.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   68.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972   15.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   67.00  157.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972   15.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -30.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   48.00  137.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -77.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972 -125.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   73.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -95.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0972  -61.0000  150.0000 67
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'SuperNova, single source at offset (Cu), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069353000
_diffrn_orient_matrix_UB_12      -0.0269526000
_diffrn_orient_matrix_UB_13      -0.1224246000
_diffrn_orient_matrix_UB_21      -0.0138650000
_diffrn_orient_matrix_UB_22      0.1167436000
_diffrn_orient_matrix_UB_23      -0.0044848000
_diffrn_orient_matrix_UB_31      0.1635669000
_diffrn_orient_matrix_UB_32      0.0480894000
_diffrn_orient_matrix_UB_33      0.0077136000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5168
_reflns_number_total             5860
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET)
(compiled Dec 19 2012,11:08:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET)
(compiled Dec 19 2012,11:08:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET)
(compiled Dec 19 2012,11:08:27)
;
_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)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.078
_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)+(0.0715P)²+0.7771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1344
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of N2
 At 1.5 times of:
  All C(H,H,H) groups, H1 of N1
2. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
  C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.33019(5) 0.70702(4) -0.02829(4) 0.02233(14) Uani 1 1 d . . . . .
Si2 Si 0.23742(6) 0.80040(4) 0.35019(4) 0.02779(14) Uani 1 1 d . . . . .
N1 N 0.18815(16) 0.62667(13) 0.02707(12) 0.0231(3) Uani 1 1 d D . . . .
H1 H 0.111(2) 0.644(2) 0.015(2) 0.035 Uiso 1 1 d DR . . . .
N2 N 0.18143(19) 0.68534(14) 0.24637(14) 0.0282(3) Uani 1 1 d . . . . .
H2 H 0.194(3) 0.699(2) 0.185(2) 0.034 Uiso 1 1 d R . . . .
C1 C 0.16831(18) 0.51588(15) 0.04740(15) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.1685(2) 0.43195(16) -0.03691(17) 0.0285(4) Uani 1 1 d . . . . .
H2A H 0.185780 0.449862 -0.104875 0.034 Uiso 1 1 calc R . . . .
C3 C 0.1437(2) 0.32012(17) -0.02434(18) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.146617 0.264021 -0.083030 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1156(2) 0.29291(16) 0.07127(18) 0.0311(4) Uani 1 1 d . . . . .
H4 H 0.094772 0.216842 0.078119 0.037 Uiso 1 1 calc R . . . .
C5 C 0.11673(19) 0.37561(16) 0.16167(17) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.0925(2) 0.34363(17) 0.26068(18) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.072170 0.267074 0.265655 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0981(2) 0.42259(18) 0.34950(17) 0.0327(4) Uani 1 1 d . . . . .
H7 H 0.082153 0.400724 0.416088 0.039 Uiso 1 1 calc R . . . .
C8 C 0.1273(2) 0.53536(18) 0.34277(16) 0.0304(4) Uani 1 1 d . . . . .
H8 H 0.131064 0.588846 0.405549 0.036 Uiso 1 1 calc R . . . .
C9 C 0.15084(19) 0.57182(16) 0.24755(15) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.14529(18) 0.49068(15) 0.15155(15) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.2773(2) 0.83049(16) -0.05317(17) 0.0304(4) Uani 1 1 d . . . . .
H11A H 0.189163 0.804865 -0.101947 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.353287 0.878964 -0.085038 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.261482 0.872564 0.014386 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.3671(2) 0.63332(15) -0.15855(15) 0.0247(4) Uani 1 1 d . . . . .
C13 C 0.2647(2) 0.60791(19) -0.24651(17) 0.0338(4) Uani 1 1 d . . . . .
H13 H 0.177372 0.624246 -0.237131 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2877(3) 0.5596(2) -0.34675(18) 0.0403(5) Uani 1 1 d . . . . .
H14 H 0.217118 0.543552 -0.405438 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4143(3) 0.5346(2) -0.36110(19) 0.0410(5) Uani 1 1 d . . . . .
H15 H 0.430539 0.501434 -0.429780 0.049 Uiso 1 1 calc R . . . .
C16 C 0.5171(2) 0.55797(19) -0.27549(19) 0.0370(5) Uani 1 1 d . . . . .
H16 H 0.603707 0.540657 -0.285352 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4934(2) 0.60667(16) -0.17537(17) 0.0291(4) Uani 1 1 d . . . . .
H17 H 0.564360 0.622241 -0.117024 0.035 Uiso 1 1 calc R . . . .
C18 C 0.49097(19) 0.75334(16) 0.07223(15) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.5193(2) 0.68303(17) 0.13720(17) 0.0299(4) Uani 1 1 d . . . . .
H19 H 0.460876 0.607256 0.125502 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6309(2) 0.72130(18) 0.21836(18) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.648031 0.671964 0.261535 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7177(2) 0.83217(18) 0.23649(17) 0.0320(4) Uani 1 1 d . . . . .
H21 H 0.792713 0.859133 0.293080 0.038 Uiso 1 1 calc R . . . .
C22 C 0.6941(2) 0.90267(18) 0.17184(19) 0.0361(5) Uani 1 1 d . . . . .
H22 H 0.754217 0.977891 0.182851 0.043 Uiso 1 1 calc R . . . .
C23 C 0.5820(2) 0.86330(17) 0.09049(18) 0.0328(4) Uani 1 1 d . . . . .
H23 H 0.567013 0.912418 0.046271 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4014(3) 0.8049(2) 0.43179(19) 0.0427(5) Uani 1 1 d . . . . .
H24A H 0.382368 0.738488 0.464218 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.429773 0.872546 0.487939 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.478480 0.805973 0.386197 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.0911(2) 0.80738(16) 0.43672(16) 0.0295(4) Uani 1 1 d . . . . .
C26 C 0.1200(3) 0.8883(2) 0.53074(19) 0.0424(5) Uani 1 1 d . . . . .
H26 H 0.215353 0.934128 0.553191 0.051 Uiso 1 1 calc R . . . .
C27 C 0.0124(3) 0.9031(2) 0.5919(2) 0.0446(6) Uani 1 1 d . . . . .
H27 H 0.034689 0.958400 0.655692 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1275(2) 0.83747(18) 0.56027(17) 0.0348(5) Uani 1 1 d . . . . .
H28 H -0.201752 0.848534 0.601189 0.042 Uiso 1 1 calc R . . . .
C29 C -0.1579(2) 0.75585(19) 0.46864(17) 0.0340(4) Uani 1 1 d . . . . .
H29 H -0.253154 0.709288 0.447312 0.041 Uiso 1 1 calc R . . . .
C30 C -0.0496(2) 0.74132(18) 0.40722(16) 0.0317(4) Uani 1 1 d . . . . .
H30 H -0.072315 0.685232 0.344009 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2689(2) 0.92240(16) 0.28127(16) 0.0296(4) Uani 1 1 d . . . . .
C32 C 0.3999(2) 1.00617(18) 0.29151(18) 0.0369(5) Uani 1 1 d . . . . .
H32 H 0.479503 1.000273 0.332509 0.044 Uiso 1 1 calc R . . . .
C33 C 0.4161(3) 1.0981(2) 0.2428(2) 0.0434(5) Uani 1 1 d . . . . .
H33 H 0.505376 1.154954 0.252133 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3022(3) 1.10669(19) 0.1807(2) 0.0423(5) Uani 1 1 d . . . . .
H34 H 0.313393 1.169132 0.147142 0.051 Uiso 1 1 calc R . . . .
C35 C 0.1719(3) 1.02394(18) 0.16777(19) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.093775 1.028941 0.124403 0.046 Uiso 1 1 calc R . . . .
C36 C 0.1556(2) 0.93378(17) 0.21826(17) 0.0329(4) Uani 1 1 d . . . . .
H36 H 0.065287 0.878268 0.209885 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7420(16) . ?
Si1 C11 1.8634(19) . ?
Si1 C12 1.8738(19) . ?
Si1 C18 1.872(2) . ?
Si2 N2 1.7302(18) . ?
Si2 C24 1.861(2) . ?
Si2 C25 1.876(2) . ?
Si2 C31 1.875(2) . ?
N1 H1 0.858(17) . ?
N1 C1 1.437(2) . ?
N2 H2 0.84(3) . ?
N2 C9 1.390(3) . ?
C1 C2 1.380(3) . ?
C1 C10 1.441(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.411(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(3) . ?
C5 C6 1.411(3) . ?
C5 C10 1.439(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.449(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.401(3) . ?
C12 C17 1.399(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 C23 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(3) . ?
C25 C30 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.401(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C11 105.66(8) . . ?
N1 Si1 C12 113.91(8) . . ?
N1 Si1 C18 107.95(8) . . ?
C11 Si1 C12 107.79(9) . . ?
C11 Si1 C18 110.21(9) . . ?
C18 Si1 C12 111.17(8) . . ?
N2 Si2 C24 112.93(10) . . ?
N2 Si2 C25 111.11(9) . . ?
N2 Si2 C31 103.46(9) . . ?
C24 Si2 C25 110.51(10) . . ?
C24 Si2 C31 111.60(11) . . ?
C31 Si2 C25 106.87(9) . . ?
Si1 N1 H1 112.0(17) . . ?
C1 N1 Si1 127.31(12) . . ?
C1 N1 H1 115.4(17) . . ?
Si2 N2 H2 115.8(18) . . ?
C9 N2 Si2 130.07(15) . . ?
C9 N2 H2 112.2(18) . . ?
N1 C1 C10 121.88(16) . . ?
C2 C1 N1 118.07(17) . . ?
C2 C1 C10 120.03(17) . . ?
C1 C2 H2A 119.3 . . ?
C1 C2 C3 121.44(19) . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.94(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.38(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C10 119.71(18) . . ?
C6 C5 C4 119.21(18) . . ?
C6 C5 C10 121.07(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.13(18) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.30(19) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
N2 C9 C10 121.35(17) . . ?
C8 C9 N2 119.49(18) . . ?
C8 C9 C10 119.14(18) . . ?
C1 C10 C9 125.48(17) . . ?
C5 C10 C1 117.41(17) . . ?
C5 C10 C9 117.11(17) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 118.08(14) . . ?
C17 C12 Si1 124.35(15) . . ?
C17 C12 C13 117.49(18) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.53(19) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.3 . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.3 . . ?
C19 C18 Si1 121.90(15) . . ?
C23 C18 Si1 120.68(15) . . ?
C23 C18 C19 117.26(18) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.54(19) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.70(19) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.86(19) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.66(19) . . ?
C22 C23 H23 119.2 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si2 119.57(16) . . ?
C30 C25 Si2 122.70(15) . . ?
C30 C25 C26 117.50(19) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 121.21(19) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 Si2 123.52(17) . . ?
C32 C31 C36 117.2(2) . . ?
C36 C31 Si2 119.28(15) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(2) . . ?
C35 C36 H36 119.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N1 0.84(3) 2.07(3) 2.789(2) 144(2) .

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
Si1 N1 C1 C2 -56.4(2) . . . . ?
Si1 N1 C1 C10 125.10(16) . . . . ?
Si1 C12 C13 C14 176.15(18) . . . . ?
Si1 C12 C17 C16 -176.11(16) . . . . ?
Si1 C18 C19 C20 -173.71(16) . . . . ?
Si1 C18 C23 C22 173.65(17) . . . . ?
Si2 N2 C9 C8 17.1(3) . . . . ?
Si2 N2 C9 C10 -161.92(14) . . . . ?
Si2 C25 C26 C27 174.0(2) . . . . ?
Si2 C25 C30 C29 -173.98(16) . . . . ?
Si2 C31 C32 C33 -176.82(17) . . . . ?
Si2 C31 C36 C35 178.24(16) . . . . ?
N1 Si1 C12 C13 66.89(17) . . . . ?
N1 Si1 C12 C17 -116.38(16) . . . . ?
N1 Si1 C18 C19 38.42(18) . . . . ?
N1 Si1 C18 C23 -136.78(16) . . . . ?
N1 C1 C2 C3 -177.26(17) . . . . ?
N1 C1 C10 C5 175.76(15) . . . . ?
N1 C1 C10 C9 -5.3(3) . . . . ?
N2 Si2 C25 C26 173.78(18) . . . . ?
N2 Si2 C25 C30 -11.8(2) . . . . ?
N2 Si2 C31 C32 -122.18(17) . . . . ?
N2 Si2 C31 C36 59.79(17) . . . . ?
N2 C9 C10 C1 -0.6(3) . . . . ?
N2 C9 C10 C5 178.30(16) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C1 C10 C5 -2.7(3) . . . . ?
C2 C1 C10 C9 176.15(17) . . . . ?
C2 C3 C4 C5 -2.8(3) . . . . ?
C3 C4 C5 C6 -177.46(19) . . . . ?
C3 C4 C5 C10 1.3(3) . . . . ?
C4 C5 C6 C7 177.66(18) . . . . ?
C4 C5 C10 C1 1.5(3) . . . . ?
C4 C5 C10 C9 -177.48(17) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C5 C10 C1 -179.78(16) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 N2 -179.05(18) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C1 -179.58(17) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C10 C1 C2 C3 1.3(3) . . . . ?
C10 C5 C6 C7 -1.1(3) . . . . ?
C11 Si1 N1 C1 171.05(16) . . . . ?
C11 Si1 C12 C13 -50.00(18) . . . . ?
C11 Si1 C12 C17 126.72(17) . . . . ?
C11 Si1 C18 C19 153.36(16) . . . . ?
C11 Si1 C18 C23 -21.85(19) . . . . ?
C12 Si1 N1 C1 52.92(18) . . . . ?
C12 Si1 C18 C19 -87.19(17) . . . . ?
C12 Si1 C18 C23 97.60(17) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C18 Si1 N1 C1 -71.05(17) . . . . ?
C18 Si1 C12 C13 -170.89(15) . . . . ?
C18 Si1 C12 C17 5.84(19) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
C23 C18 C19 C20 1.6(3) . . . . ?
C24 Si2 N2 C9 54.7(2) . . . . ?
C24 Si2 C25 C26 47.6(2) . . . . ?
C24 Si2 C25 C30 -138.03(18) . . . . ?
C24 Si2 C31 C32 -0.5(2) . . . . ?
C24 Si2 C31 C36 -178.50(16) . . . . ?
C25 Si2 N2 C9 -70.17(19) . . . . ?
C25 Si2 C31 C32 120.45(18) . . . . ?
C25 Si2 C31 C36 -57.57(18) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C27 C28 C29 C30 -1.5(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 C27 -0.6(4) . . . . ?
C31 Si2 N2 C9 175.48(17) . . . . ?
C31 Si2 C25 C26 -74.0(2) . . . . ?
C31 Si2 C25 C30 100.35(18) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 -1.2(3) . . . . ?
C36 C31 C32 C33 1.2(3) . . . . ?

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
0 0 -8 0.0606 0.0067 -0.0166 -7.9991 0.9797 0.0338 -0.0614
5 0 3 0.1547 5.0012 -0.0005 3.0063 -0.4027 -0.0829 0.8412
-6 -1 1 0.2575 -6.0059 -0.9907 0.9939 -0.0533 -0.0368 -1.0223
0 8 -1 0.0411 0.0048 8.0048 -1.0158 -0.0914 0.9390 0.3779
6 -3 0 0.2070 6.0030 -3.0107 0.0140 0.0378 -0.4348 0.8372
-6 3 0 0.2512 -6.0030 3.0107 -0.0140 -0.0378 0.4348 -0.8372
0 5 -7 0.0569 0.0084 4.9898 -7.0091 0.7235 0.6138 0.1873
-5 3 -4 0.2111 -4.9989 3.0010 -4.0122 0.4450 0.4377 -0.7043
4 -4 6 0.1417 3.9960 -3.9964 6.0126 -0.6561 -0.5489 0.5078
2 -4 -7 0.1084 2.0054 -4.0207 -6.9886 0.9500 -0.4658 0.0808
0 4 6 0.0306 -0.0031 4.0159 5.9914 -0.8417 0.4420 0.2388
4 3 3 0.1246 4.0020 3.0034 2.9990 -0.4759 0.2817 0.8222
0 -7 6 0.0606 -0.0085 -6.9936 6.0132 -0.5476 -0.8433 -0.2913
0 -8 0 0.0603 -0.0039 -8.0069 0.0159 0.2139 -0.9348 -0.3856
0 -1 8 0.0229 -0.0072 -0.9843 8.0011 -0.9530 -0.1507 0.0132
0 -5 -6 0.0628 0.0026 -5.0167 -5.9894 0.8684 -0.5588 -0.2870

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2013-02-01
_olex2_date_sample_submission    2013-01-15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1531495'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLA
_nottingham_internal_coll_number 10226
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '50 and 200'
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   10/5/2011
_nottingham_internal_process_date 13/05/2011
_nottingham_internal_process_user WL
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 26/1/2015
_nottingham_internal_refinement_user MB/WL
_nottingham_internal_self_archive_date 26/01/2015
_nottingham_internal_self_validation_date 26/01/2015
_nottingham_internal_self_validation_user pczwl
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;
Enhanced rigid bond and similarity restraints were applied to 
the entire structure.
;
_vrf_PLAT340_mgmbla              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0120 Ang.  
RESPONSE: This reflects the overall low quality of the dataset.
;
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Mg N2 O2 Si2'
_chemical_formula_sum            'C44 H48 Mg N2 O2 Si2'
_chemical_formula_weight         717.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H48 Mg N2 O2 Si2'
_chemical_oxdiff_usercomment     
'MGMBLA #10226 IN FOMBLIN FILM ON MICORMOUNT FOR MB/DLK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6851(9)
_cell_length_b                   11.9556(8)
_cell_length_c                   20.1125(13)
_cell_angle_alpha                75.089(6)
_cell_angle_beta                 80.260(7)
_cell_angle_gamma                72.972(8)
_cell_volume                     1919.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.19
_cell_measurement_theta_min      3.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.015
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.0898
_exptl_crystal_size_min          0.0256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1497
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12398
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.965
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -5.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  125.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -29.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  -38.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -14.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  -77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   72.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  131.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00  139.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -157.0000 -106.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   77.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   77.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  9 omega  126.00  154.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  134.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   77.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega   35.00   63.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -119.0000   46.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   82.00  118.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -119.0000   46.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  125.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00  158.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   15.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00  142.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00  110.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -137.0000 83
;
_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      -0.1845980000
_diffrn_orient_matrix_UB_12      0.0303052000
_diffrn_orient_matrix_UB_13      -0.0015239000
_diffrn_orient_matrix_UB_21      -0.0240542000
_diffrn_orient_matrix_UB_22      -0.0128971000
_diffrn_orient_matrix_UB_23      0.0790145000
_diffrn_orient_matrix_UB_31      -0.0108808000
_diffrn_orient_matrix_UB_32      0.1341814000
_diffrn_orient_matrix_UB_33      -0.0101503000
_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_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4053
_reflns_number_total             6694
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     777
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1128
_refine_ls_restrained_S_all      1.057
_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)+(0.0301P)²+19.0998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2775
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.9560(3) 0.73352(18) 0.13447(10) 0.0189(4) Uani 1 1 d . U . . .
Mg1 Mg 0.9915(3) 0.8403(2) 0.25810(12) 0.0190(5) Uani 1 1 d . U . . .
O1 O 1.1178(7) 0.6995(5) 0.3250(3) 0.0257(10) Uani 1 1 d . U . . .
N1 N 0.8711(8) 0.7648(5) 0.2130(3) 0.0179(10) Uani 1 1 d . U . . .
C1 C 0.7687(9) 0.7045(6) 0.2611(4) 0.0182(10) Uani 1 1 d . U . . .
Si2 Si 0.7379(3) 1.06876(18) 0.31555(10) 0.0191(4) Uani 1 1 d . U . . .
O2 O 1.1812(7) 0.9107(5) 0.2224(3) 0.0251(10) Uani 1 1 d . U . . .
N2 N 0.7999(8) 0.9204(5) 0.3122(3) 0.0196(10) Uani 1 1 d . U . . .
C2 C 0.7165(9) 0.6192(6) 0.2448(4) 0.0193(12) Uani 1 1 d . U . . .
H2 H 0.7419 0.6081 0.1987 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6281(9) 0.5468(6) 0.2915(4) 0.0206(12) Uani 1 1 d . U . . .
H3 H 0.5957 0.4884 0.2768 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5880(10) 0.5598(7) 0.3583(4) 0.0237(12) Uani 1 1 d . U . . .
H4 H 0.5351 0.5065 0.3910 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6253(10) 0.6526(7) 0.3788(4) 0.0223(11) Uani 1 1 d . U . . .
C6 C 0.5717(10) 0.6667(7) 0.4467(4) 0.0271(13) Uani 1 1 d . U . . .
H6 H 0.5184 0.6117 0.4775 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5956(10) 0.7596(7) 0.4696(4) 0.0276(13) Uani 1 1 d . U . . .
H7 H 0.5590 0.7693 0.5155 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6750(10) 0.8389(7) 0.4231(4) 0.0233(12) Uani 1 1 d . U . . .
H8 H 0.6926 0.9015 0.4395 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7298(9) 0.8331(6) 0.3551(4) 0.0193(10) Uani 1 1 d . U . . .
C10 C 0.7118(9) 0.7318(6) 0.3304(4) 0.0187(10) Uani 1 1 d . U . . .
C11 C 1.0473(10) 0.8608(7) 0.0868(4) 0.0253(15) Uani 1 1 d . U . . .
H11A H 0.9646 0.9372 0.0852 0.038 Uiso 1 1 calc GR . . . .
H11B H 1.0879 0.8511 0.0395 0.038 Uiso 1 1 calc GR . . . .
H11C H 1.1369 0.8601 0.1108 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.8121(10) 0.7253(6) 0.0759(4) 0.0215(11) Uani 1 1 d . U . . .
C13 C 0.8454(10) 0.6358(7) 0.0391(4) 0.0216(12) Uani 1 1 d . U . . .
H13 H 0.9422 0.5729 0.0445 0.026 Uiso 1 1 calc R . . . .
C14 C 0.7396(10) 0.6378(7) -0.0049(4) 0.0249(13) Uani 1 1 d . U . . .
H14 H 0.7662 0.5762 -0.0299 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5969(10) 0.7252(7) -0.0142(4) 0.0271(13) Uani 1 1 d . U . . .
H15 H 0.5239 0.7234 -0.0440 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5629(11) 0.8162(7) 0.0215(4) 0.0281(13) Uani 1 1 d . U . . .
H16 H 0.4659 0.8789 0.0156 0.034 Uiso 1 1 calc R . . . .
C17 C 0.6682(10) 0.8165(7) 0.0652(4) 0.0272(13) Uani 1 1 d . U . . .
H17 H 0.6430 0.8799 0.0888 0.033 Uiso 1 1 calc R . . . .
C18 C 1.1289(10) 0.5912(7) 0.1432(4) 0.0229(11) Uani 1 1 d . U . . .
C19 C 1.1036(10) 0.4803(7) 0.1812(4) 0.0245(13) Uani 1 1 d . U . . .
H19 H 0.9972 0.4732 0.1982 0.029 Uiso 1 1 calc R . . . .
C20 C 1.2372(10) 0.3803(7) 0.1939(4) 0.0265(13) Uani 1 1 d . U . . .
H20 H 1.2196 0.3058 0.2199 0.032 Uiso 1 1 calc R . . . .
C21 C 1.3909(11) 0.3873(7) 0.1701(4) 0.0292(14) Uani 1 1 d . U . . .
H21 H 1.4795 0.3184 0.1792 0.035 Uiso 1 1 calc R . . . .
C22 C 1.4171(11) 0.4963(7) 0.1323(4) 0.0293(14) Uani 1 1 d . U . . .
H22 H 1.5238 0.5028 0.1155 0.035 Uiso 1 1 calc R . . . .
C23 C 1.2836(10) 0.5969(7) 0.1191(4) 0.0255(13) Uani 1 1 d . U . . .
H23 H 1.3018 0.6709 0.0926 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5169(10) 1.1269(7) 0.3433(4) 0.0250(15) Uani 1 1 d . U . . .
H24A H 0.4519 1.1053 0.3156 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.4897 1.2143 0.3365 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.4937 1.0912 0.3923 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.8591(10) 1.1144(7) 0.3686(4) 0.0240(11) Uani 1 1 d . U . . .
C26 C 0.8008(11) 1.2266(7) 0.3889(4) 0.0292(13) Uani 1 1 d . U . . .
H26 H 0.6971 1.2768 0.3778 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8924(12) 1.2631(8) 0.4243(5) 0.0336(14) Uani 1 1 d . U . . .
H27 H 0.8519 1.3388 0.4365 0.040 Uiso 1 1 calc R . . . .
C28 C 1.0416(12) 1.1922(8) 0.4424(5) 0.0342(14) Uani 1 1 d . U . . .
H28 H 1.1032 1.2180 0.4674 0.041 Uiso 1 1 calc R . . . .
C29 C 1.1008(11) 1.0824(7) 0.4236(4) 0.0303(14) Uani 1 1 d . U . . .
H29 H 1.2037 1.0322 0.4357 0.036 Uiso 1 1 calc R . . . .
C30 C 1.0086(10) 1.0458(7) 0.3866(4) 0.0278(13) Uani 1 1 d . U . . .
H30 H 1.0512 0.9709 0.3735 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7759(9) 1.1515(7) 0.2229(4) 0.0215(11) Uani 1 1 d . U . . .
C32 C 0.7525(9) 1.1064(7) 0.1695(4) 0.0203(12) Uani 1 1 d . U . . .
H32 H 0.7237 1.0325 0.1801 0.024 Uiso 1 1 calc R . . . .
C33 C 0.7703(9) 1.1669(7) 0.1004(4) 0.0228(12) Uani 1 1 d . U . . .
H33 H 0.7524 1.1347 0.0647 0.027 Uiso 1 1 calc R . . . .
C34 C 0.8146(10) 1.2750(7) 0.0839(4) 0.0239(12) Uani 1 1 d . U . . .
H34 H 0.8265 1.3171 0.0371 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8408(10) 1.3193(7) 0.1366(4) 0.0245(12) Uani 1 1 d . U . . .
H35 H 0.8725 1.3920 0.1259 0.029 Uiso 1 1 calc R . . . .
C36 C 0.8215(10) 1.2590(7) 0.2052(4) 0.0230(12) Uani 1 1 d . U . . .
H36 H 0.8396 1.2915 0.2408 0.028 Uiso 1 1 calc R . . . .
C37 C 1.1500(12) 0.5732(7) 0.3187(4) 0.0317(14) Uani 1 1 d . U . . .
H37A H 1.2502 0.5513 0.2878 0.038 Uiso 1 1 calc R . . . .
H37B H 1.0589 0.5625 0.2995 0.038 Uiso 1 1 calc R . . . .
C38 C 1.1682(13) 0.4965(8) 0.3903(5) 0.0375(15) Uani 1 1 d . U . . .
H38A H 1.2834 0.4559 0.3964 0.045 Uiso 1 1 calc R . . . .
H38B H 1.1070 0.4351 0.3997 0.045 Uiso 1 1 calc R . . . .
C39 C 1.0988(13) 0.5842(8) 0.4377(5) 0.0368(15) Uani 1 1 d . U . . .
H39A H 0.9810 0.5940 0.4498 0.044 Uiso 1 1 calc R . . . .
H39B H 1.1530 0.5567 0.4807 0.044 Uiso 1 1 calc R . . . .
C40 C 1.1329(12) 0.6989(7) 0.3955(4) 0.0303(14) Uani 1 1 d . U . . .
H40A H 1.0540 0.7688 0.4103 0.036 Uiso 1 1 calc R . . . .
H40B H 1.2434 0.7013 0.4004 0.036 Uiso 1 1 calc R . . . .
C41 C 1.3486(10) 0.8401(7) 0.2272(4) 0.0255(13) Uani 1 1 d . U . . .
H41A H 1.3873 0.7977 0.1888 0.031 Uiso 1 1 calc R . . . .
H41B H 1.3598 0.7803 0.2717 0.031 Uiso 1 1 calc R . . . .
C42 C 1.4430(10) 0.9317(7) 0.2224(5) 0.0280(14) Uani 1 1 d . U . . .
H42A H 1.5574 0.9036 0.2040 0.034 Uiso 1 1 calc R . . . .
H42B H 1.4387 0.9511 0.2678 0.034 Uiso 1 1 calc R . . . .
C43 C 1.3502(10) 1.0384(7) 0.1715(5) 0.0277(14) Uani 1 1 d . U . . .
H43A H 1.3699 1.1142 0.1748 0.033 Uiso 1 1 calc R . . . .
H43B H 1.3813 1.0279 0.1234 0.033 Uiso 1 1 calc R . . . .
C44 C 1.1777(10) 1.0376(7) 0.1939(4) 0.0274(14) Uani 1 1 d . U . . .
H44A H 1.1314 1.0853 0.2295 0.033 Uiso 1 1 calc R . . . .
H44B H 1.1121 1.0711 0.1541 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.710(6) . ?
Si1 C11 1.888(8) . ?
Si1 C12 1.895(8) . ?
Si1 C18 1.903(8) . ?
Mg1 O1 2.025(6) . ?
Mg1 N1 2.007(6) . ?
Mg1 O2 2.010(6) . ?
Mg1 N2 1.965(7) . ?
O1 C37 1.487(10) . ?
O1 C40 1.444(10) . ?
N1 C1 1.405(9) . ?
C1 C2 1.358(10) . ?
C1 C10 1.482(10) . ?
Si2 N2 1.712(6) . ?
Si2 C24 1.880(8) . ?
Si2 C25 1.887(8) . ?
Si2 C31 1.896(8) . ?
O2 C41 1.457(9) . ?
O2 C44 1.470(9) . ?
N2 C9 1.391(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(11) . ?
C5 C6 1.404(11) . ?
C5 C10 1.450(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(11) . ?
C9 C10 1.479(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.388(10) . ?
C12 C17 1.403(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(11) . ?
C18 C23 1.364(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.409(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.427(11) . ?
C25 C30 1.368(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(11) . ?
C31 C36 1.396(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(11) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.500(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.524(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.497(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.525(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.492(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C11 106.5(3) . . ?
N1 Si1 C12 116.2(3) . . ?
N1 Si1 C18 112.2(3) . . ?
C11 Si1 C12 105.9(4) . . ?
C11 Si1 C18 106.6(4) . . ?
C12 Si1 C18 108.8(3) . . ?
N1 Mg1 O1 103.5(2) . . ?
N1 Mg1 O2 131.6(3) . . ?
O2 Mg1 O1 93.9(2) . . ?
N2 Mg1 O1 107.0(3) . . ?
N2 Mg1 N1 95.5(3) . . ?
N2 Mg1 O2 122.1(3) . . ?
C37 O1 Mg1 122.7(5) . . ?
C40 O1 Mg1 124.9(5) . . ?
C40 O1 C37 108.4(6) . . ?
Si1 N1 Mg1 116.7(3) . . ?
C1 N1 Si1 126.1(5) . . ?
C1 N1 Mg1 112.2(5) . . ?
N1 C1 C10 122.0(6) . . ?
C2 C1 N1 120.4(7) . . ?
C2 C1 C10 117.6(7) . . ?
N2 Si2 C24 115.6(3) . . ?
N2 Si2 C25 114.6(3) . . ?
N2 Si2 C31 104.4(3) . . ?
C24 Si2 C25 108.4(4) . . ?
C24 Si2 C31 106.8(4) . . ?
C25 Si2 C31 106.3(4) . . ?
C41 O2 Mg1 122.9(4) . . ?
C41 O2 C44 109.2(6) . . ?
C44 O2 Mg1 127.6(5) . . ?
Si2 N2 Mg1 127.5(4) . . ?
C9 N2 Mg1 108.2(5) . . ?
C9 N2 Si2 123.9(5) . . ?
C1 C2 H2 117.9 . . ?
C1 C2 C3 124.2(7) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C10 120.8(7) . . ?
C6 C5 C4 117.4(7) . . ?
C6 C5 C10 121.8(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(8) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 117.5 . . ?
C9 C8 C7 124.9(7) . . ?
C9 C8 H8 117.5 . . ?
N2 C9 C10 122.0(6) . . ?
C8 C9 N2 120.2(7) . . ?
C8 C9 C10 117.8(7) . . ?
C5 C10 C1 116.8(6) . . ?
C5 C10 C9 116.2(7) . . ?
C9 C10 C1 127.0(7) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 123.1(6) . . ?
C13 C12 C17 117.1(7) . . ?
C17 C12 Si1 119.6(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.7(7) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.5(8) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.7(8) . . ?
C16 C17 H17 119.2 . . ?
C19 C18 Si1 121.0(6) . . ?
C23 C18 Si1 120.3(6) . . ?
C23 C18 C19 118.4(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(8) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(8) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 C22 121.9(8) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si2 120.7(6) . . ?
C30 C25 Si2 122.4(6) . . ?
C30 C25 C26 116.8(7) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.3(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(8) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 122.2(8) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 Si2 119.1(6) . . ?
C32 C31 C36 117.6(7) . . ?
C36 C31 Si2 123.2(6) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(7) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 C38 106.6(7) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C37 C38 C39 104.4(7) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 C38 103.7(7) . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
O1 C40 C39 105.2(7) . . ?
O1 C40 H40A 110.7 . . ?
O1 C40 H40B 110.7 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O2 C41 H41A 110.8 . . ?
O2 C41 H41B 110.8 . . ?
O2 C41 C42 104.6(6) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 111.6 . . ?
C41 C42 H42B 111.6 . . ?
C41 C42 C43 100.8(7) . . ?
H42A C42 H42B 109.4 . . ?
C43 C42 H42A 111.6 . . ?
C43 C42 H42B 111.6 . . ?
C42 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C44 C43 C42 103.3(7) . . ?
C44 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
O2 C44 C43 105.2(6) . . ?
O2 C44 H44A 110.7 . . ?
O2 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?

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
Si1 N1 C1 C2 -6.0(10) . . . . ?
Si1 N1 C1 C10 174.9(5) . . . . ?
Si1 C12 C13 C14 -177.1(6) . . . . ?
Si1 C12 C17 C16 177.9(7) . . . . ?
Si1 C18 C19 C20 -172.0(6) . . . . ?
Si1 C18 C23 C22 171.8(6) . . . . ?
Mg1 O1 C37 C38 -152.6(6) . . . . ?
Mg1 O1 C40 C39 132.6(6) . . . . ?
Mg1 N1 C1 C2 -159.8(6) . . . . ?
Mg1 N1 C1 C10 21.0(8) . . . . ?
Mg1 O2 C41 C42 -157.7(5) . . . . ?
Mg1 O2 C44 C43 -176.6(5) . . . . ?
Mg1 N2 C9 C8 137.2(7) . . . . ?
Mg1 N2 C9 C10 -42.5(8) . . . . ?
O1 C37 C38 C39 15.5(10) . . . . ?
N1 Si1 C12 C13 -135.9(6) . . . . ?
N1 Si1 C12 C17 47.8(7) . . . . ?
N1 C1 C2 C3 173.4(7) . . . . ?
N1 C1 C10 C5 -171.7(7) . . . . ?
N1 C1 C10 C9 10.0(12) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
Si2 N2 C9 C8 -36.1(10) . . . . ?
Si2 N2 C9 C10 144.1(6) . . . . ?
Si2 C25 C26 C27 -176.5(7) . . . . ?
Si2 C25 C30 C29 177.4(7) . . . . ?
Si2 C31 C32 C33 176.6(6) . . . . ?
Si2 C31 C36 C35 -177.0(6) . . . . ?
O2 C41 C42 C43 -35.5(8) . . . . ?
N2 Si2 C25 C26 -165.9(6) . . . . ?
N2 Si2 C25 C30 17.3(8) . . . . ?
N2 Si2 C31 C32 35.7(7) . . . . ?
N2 Si2 C31 C36 -146.6(7) . . . . ?
N2 C9 C10 C1 3.0(12) . . . . ?
N2 C9 C10 C5 -175.3(7) . . . . ?
C2 C1 C10 C5 9.1(10) . . . . ?
C2 C1 C10 C9 -169.2(7) . . . . ?
C2 C3 C4 C5 4.8(12) . . . . ?
C3 C4 C5 C6 175.8(8) . . . . ?
C3 C4 C5 C10 -2.5(12) . . . . ?
C4 C5 C6 C7 -176.4(8) . . . . ?
C4 C5 C10 C1 -4.5(11) . . . . ?
C4 C5 C10 C9 174.0(7) . . . . ?
C5 C6 C7 C8 -0.2(13) . . . . ?
C6 C5 C10 C1 177.3(7) . . . . ?
C6 C5 C10 C9 -4.2(11) . . . . ?
C6 C7 C8 C9 1.2(13) . . . . ?
C7 C8 C9 N2 176.6(8) . . . . ?
C7 C8 C9 C10 -3.6(12) . . . . ?
C8 C9 C10 C1 -176.8(7) . . . . ?
C8 C9 C10 C5 4.9(11) . . . . ?
C10 C1 C2 C3 -7.4(11) . . . . ?
C10 C5 C6 C7 1.9(13) . . . . ?
C11 Si1 N1 Mg1 -37.6(5) . . . . ?
C11 Si1 N1 C1 169.6(6) . . . . ?
C11 Si1 C12 C13 106.1(7) . . . . ?
C11 Si1 C12 C17 -70.2(7) . . . . ?
C12 Si1 N1 Mg1 -155.3(3) . . . . ?
C12 Si1 N1 C1 51.9(7) . . . . ?
C12 C13 C14 C15 -1.0(12) . . . . ?
C13 C12 C17 C16 1.4(12) . . . . ?
C13 C14 C15 C16 1.8(13) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C15 C16 C17 C12 -0.5(13) . . . . ?
C17 C12 C13 C14 -0.6(11) . . . . ?
C18 Si1 N1 Mg1 78.6(4) . . . . ?
C18 Si1 N1 C1 -74.2(7) . . . . ?
C18 Si1 C12 C13 -8.1(8) . . . . ?
C18 Si1 C12 C17 175.6(6) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C18 C23 C22 -1.2(12) . . . . ?
C19 C20 C21 C22 0.1(13) . . . . ?
C20 C21 C22 C23 -0.4(13) . . . . ?
C21 C22 C23 C18 1.0(13) . . . . ?
C23 C18 C19 C20 0.9(11) . . . . ?
C24 Si2 N2 Mg1 157.4(4) . . . . ?
C24 Si2 N2 C9 -30.7(7) . . . . ?
C24 Si2 C25 C26 -35.1(8) . . . . ?
C24 Si2 C25 C30 148.0(7) . . . . ?
C24 Si2 C31 C32 -87.2(7) . . . . ?
C24 Si2 C31 C36 90.5(7) . . . . ?
C25 Si2 N2 Mg1 -75.5(5) . . . . ?
C25 Si2 N2 C9 96.5(7) . . . . ?
C25 Si2 C31 C32 157.2(6) . . . . ?
C25 Si2 C31 C36 -25.0(8) . . . . ?
C25 C26 C27 C28 -1.2(14) . . . . ?
C26 C25 C30 C29 0.4(12) . . . . ?
C26 C27 C28 C29 0.9(14) . . . . ?
C27 C28 C29 C30 0.1(13) . . . . ?
C28 C29 C30 C25 -0.7(13) . . . . ?
C30 C25 C26 C27 0.5(13) . . . . ?
C31 Si2 N2 Mg1 40.4(5) . . . . ?
C31 Si2 N2 C9 -147.6(6) . . . . ?
C31 Si2 C25 C26 79.4(7) . . . . ?
C31 Si2 C25 C30 -97.5(7) . . . . ?
C31 C32 C33 C34 0.8(12) . . . . ?
C32 C31 C36 C35 0.7(12) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C33 C34 C35 C36 -0.9(12) . . . . ?
C34 C35 C36 C31 0.3(13) . . . . ?
C36 C31 C32 C33 -1.3(12) . . . . ?
C37 O1 C40 C39 -25.3(9) . . . . ?
C37 C38 C39 C40 -30.4(10) . . . . ?
C38 C39 C40 O1 34.4(10) . . . . ?
C40 O1 C37 C38 5.8(10) . . . . ?
C41 O2 C44 C43 8.5(9) . . . . ?
C41 C42 C43 C44 40.7(8) . . . . ?
C42 C43 C44 O2 -31.0(8) . . . . ?
C44 O2 C41 C42 17.4(8) . . . . ?

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 0 -12 0.0434 1.0000 -0.0000 -12.0000 -0.1629 -0.9743 0.1104
-1 -1 12 0.0402 -1.0000 -1.0000 12.0000 0.1334 0.9870 -0.2446
1 7 -1 0.0701 1.0000 7.0000 -1.0000 0.0243 -0.1925 0.9383
1 7 9 0.0630 1.0000 7.0000 9.0000 0.0065 0.5990 0.8366
0 -6 -11 0.0686 0.0000 -6.0000 -11.0000 -0.1577 -0.7945 -0.6937
-1 -8 -1 0.0771 -1.0000 -8.0000 -1.0000 -0.0503 0.0469 -1.0522
5 0 3 0.0246 5.0000 -0.0000 3.0000 -0.9268 0.1149 -0.0891
-5 0 -3 0.0010 -5.0000 0.0000 -3.0000 0.9268 -0.1149 0.0891
5 0 8 0.0232 5.0000 0.0000 8.0000 -0.9357 0.5107 -0.1400
5 5 7 0.0473 5.0000 5.0000 7.0000 -0.7862 0.3681 0.5415
5 0 -6 0.0377 5.0000 -0.0000 -6.0000 -0.9108 -0.5974 0.0024

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1531496'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLC
_nottingham_internal_coll_number 10306
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 60
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   MB
_nottingham_internal_coll_date   06/06/2011
_nottingham_internal_process_date 07/06/2011
_nottingham_internal_process_user MB
_nottingham_internal_solution_date 07/06/2011
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 29/02/2012
_nottingham_internal_refinement_user MB
_nottingham_internal_self_archive_date 25/2/2014
_nottingham_internal_self_validation_date 25/02/2014
_nottingham_internal_self_validation_user MB
_nottingham_internal_validation_date 24/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 24/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H66 Mg2 N2 O2 Si2'
_chemical_formula_sum            'C52 H66 Mg2 N2 O2 Si2'
_chemical_formula_weight         855.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   20.089(5)
_cell_length_b                   10.280(3)
_cell_length_c                   24.015(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.207(5)
_cell_angle_gamma                90
_cell_volume                     4786(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.7197.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11488
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3103
_reflns_number_total             4174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V6.36A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.154
_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)+(0.0199P)²+59.1330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2109
_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), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B)
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), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.14150(7) 0.50652(15) 0.23688(7) 0.0158(4) Uani 1 1 d . . . . .
Mg1 Mg 0.03406(9) 0.48510(18) 0.31424(8) 0.0181(4) Uani 1 1 d . . . . .
O1 O 0.0826(2) 0.3540(4) 0.37823(16) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.0646(2) 0.4277(4) 0.2376(2) 0.0166(10) Uani 1 1 d . . . . .
C1 C 0.0566(3) 0.2898(5) 0.2331(2) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.1016(3) 0.2125(5) 0.2123(2) 0.0169(12) Uani 1 1 d . . . . .
H2 H 0.137033 0.254720 0.199553 0.020 Uiso 1 1 calc R . . . .
C3 C 0.0982(3) 0.0759(5) 0.2089(3) 0.0213(13) Uani 1 1 d . . . . .
H3 H 0.129644 0.028425 0.193222 0.026 Uiso 1 1 calc R . . . .
C4 C 0.0486(3) 0.0123(5) 0.2286(2) 0.0196(12) Uani 1 1 d . . . . .
H4 H 0.046949 -0.080085 0.227800 0.023 Uiso 1 1 calc R . . . .
C5 C 0.000000 0.0828(8) 0.250000 0.0192(18) Uani 1 2 d S T P . .
C6 C 0.000000 0.2242(7) 0.250000 0.0143(16) Uani 1 2 d S T P . .
C7 C 0.1229(3) 0.6852(5) 0.2351(2) 0.0174(12) Uani 1 1 d . . . . .
H7A H 0.088418 0.706804 0.199176 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.165442 0.733817 0.237084 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.105187 0.708441 0.268101 0.026 Uiso 1 1 calc GR . . . .
C8 C 0.2123(3) 0.4706(5) 0.3046(2) 0.0195(12) Uani 1 1 d . . . . .
C9 C 0.2378(3) 0.3457(6) 0.3204(3) 0.0229(13) Uani 1 1 d . . . . .
H9 H 0.218799 0.274357 0.296348 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2910(3) 0.3220(6) 0.3711(3) 0.0239(13) Uani 1 1 d . . . . .
H10 H 0.307146 0.236062 0.381063 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3192(3) 0.4265(6) 0.4061(3) 0.0236(14) Uani 1 1 d . . . . .
H11 H 0.355678 0.411855 0.439728 0.028 Uiso 1 1 calc R . . . .
C12 C 0.2946(3) 0.5522(6) 0.3925(3) 0.0247(14) Uani 1 1 d . . . . .
H12 H 0.313430 0.623174 0.416934 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2418(3) 0.5721(6) 0.3423(3) 0.0216(13) Uani 1 1 d . . . . .
H13 H 0.225061 0.658061 0.333236 0.026 Uiso 1 1 calc R . . . .
C14 C 0.1764(3) 0.4699(5) 0.1729(2) 0.0198(13) Uani 1 1 d . . . . .
C15 C 0.2476(3) 0.4596(5) 0.1788(3) 0.0192(12) Uani 1 1 d . . . . .
H15 H 0.278581 0.469004 0.215985 0.023 Uiso 1 1 calc R . . . .
C16 C 0.2740(3) 0.4359(6) 0.1312(3) 0.0272(14) Uani 1 1 d . . . . .
H16 H 0.322431 0.429728 0.136524 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2295(4) 0.4213(6) 0.0759(3) 0.0311(15) Uani 1 1 d . . . . .
H17 H 0.247298 0.405476 0.043621 0.037 Uiso 1 1 calc R . . . .
C18 C 0.1587(3) 0.4305(6) 0.0693(3) 0.0287(15) Uani 1 1 d . . . . .
H18 H 0.127793 0.420735 0.032059 0.034 Uiso 1 1 calc R . . . .
C19 C 0.1329(3) 0.4540(5) 0.1168(3) 0.0231(13) Uani 1 1 d . . . . .
H19 H 0.084343 0.459443 0.111316 0.028 Uiso 1 1 calc R . . . .
C20 C 0.0535(3) 0.6689(6) 0.3593(3) 0.0220(13) Uani 1 1 d . . . . .
H20A H 0.104145 0.680490 0.372136 0.026 Uiso 1 1 calc R . . . .
H20B H 0.035326 0.738203 0.330777 0.026 Uiso 1 1 calc R . . . .
C21 C 0.0249(3) 0.6945(6) 0.4123(3) 0.0242(13) Uani 1 1 d . . . . .
H21A H -0.025579 0.708093 0.398376 0.029 Uiso 1 1 calc R . . . .
H21B H 0.032401 0.615506 0.436707 0.029 Uiso 1 1 calc R . . . .
C22 C 0.0564(3) 0.8113(6) 0.4501(3) 0.0310(15) Uani 1 1 d . . . . .
H22A H 0.047126 0.891321 0.426369 0.037 Uiso 1 1 calc R . . . .
H22B H 0.107006 0.799764 0.463142 0.037 Uiso 1 1 calc R . . . .
C23 C 0.0282(3) 0.8298(7) 0.5035(3) 0.0382(17) Uani 1 1 d . . . . .
H23A H -0.021568 0.845971 0.490977 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.051271 0.904000 0.526108 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.037040 0.750985 0.527274 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.1366(3) 0.4052(6) 0.4269(3) 0.0247(14) Uani 1 1 d . . . . .
H24A H 0.122484 0.489419 0.440212 0.030 Uiso 1 1 calc R . . . .
H24B H 0.180382 0.417565 0.415924 0.030 Uiso 1 1 calc R . . . .
C25 C 0.1446(3) 0.3045(6) 0.4727(3) 0.0269(14) Uani 1 1 d . . . . .
H25A H 0.107682 0.311253 0.492876 0.032 Uiso 1 1 calc R . . . .
H25B H 0.190066 0.311204 0.501201 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1385(4) 0.1782(6) 0.4379(3) 0.0333(16) Uani 1 1 d . . . . .
H26A H 0.120564 0.106709 0.457508 0.040 Uiso 1 1 calc R . . . .
H26B H 0.183782 0.152156 0.432362 0.040 Uiso 1 1 calc R . . . .
C27 C 0.0873(3) 0.2123(6) 0.3800(3) 0.0284(15) Uani 1 1 d . . . . .
H27A H 0.104276 0.179493 0.347399 0.034 Uiso 1 1 calc R . . . .
H27B H 0.041619 0.173236 0.377503 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.749(5) . ?
Si1 C7 1.872(5) . ?
Si1 C8 1.894(6) . ?
Si1 C14 1.887(6) . ?
Mg1 O1 2.084(4) . ?
Mg1 N1 2.128(5) 2 ?
Mg1 N1 2.169(5) . ?
Mg1 C20 2.161(6) . ?
O1 C24 1.469(6) . ?
O1 C27 1.459(7) . ?
N1 C1 1.427(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.468(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(7) . ?
C5 C6 1.454(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.397(8) . ?
C8 C13 1.408(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(8) . ?
C14 C19 1.409(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.549(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.539(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.542(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.487(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.539(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C7 106.5(2) . . ?
N1 Si1 C8 111.6(2) . . ?
N1 Si1 C14 115.7(2) . . ?
C7 Si1 C8 108.1(3) . . ?
C7 Si1 C14 107.0(3) . . ?
C14 Si1 C8 107.7(3) . . ?
O1 Mg1 N1 105.55(18) . . ?
O1 Mg1 N1 115.83(18) . 2 ?
O1 Mg1 C20 102.0(2) . . ?
N1 Mg1 N1 81.7(2) 2 . ?
N1 Mg1 C20 123.6(2) 2 . ?
C20 Mg1 N1 127.5(2) . . ?
C24 O1 Mg1 117.4(3) . . ?
C27 O1 Mg1 132.9(3) . . ?
C27 O1 C24 107.8(4) . . ?
Si1 N1 Mg1 109.2(2) . . ?
Si1 N1 Mg1 123.8(2) . 2 ?
Mg1 N1 Mg1 89.65(19) 2 . ?
C1 N1 Si1 122.7(4) . . ?
C1 N1 Mg1 99.4(3) . 2 ?
C1 N1 Mg1 106.4(4) . . ?
N1 C1 Mg1 49.8(2) . 2 ?
N1 C1 C6 121.0(5) . . ?
C2 C1 Mg1 133.7(4) . 2 ?
C2 C1 N1 121.6(5) . . ?
C2 C1 C6 117.4(5) . . ?
C6 C1 Mg1 88.4(3) . 2 ?
C1 C2 H2 117.8 . . ?
C1 C2 C3 124.4(5) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C4 118.5(7) . 2 ?
C4 C5 C6 120.8(4) . . ?
C4 C5 C6 120.8(4) 2 . ?
C1 C6 C1 125.3(7) . 2 ?
C5 C6 C1 117.3(3) . 2 ?
C5 C6 C1 117.3(3) . . ?
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 123.5(4) . . ?
C9 C8 C13 116.3(5) . . ?
C13 C8 Si1 120.2(4) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(6) . . ?
C13 C12 H12 120.6 . . ?
C8 C13 H13 118.5 . . ?
C12 C13 C8 122.9(5) . . ?
C12 C13 H13 118.5 . . ?
C15 C14 Si1 121.3(4) . . ?
C15 C14 C19 116.7(5) . . ?
C19 C14 Si1 122.0(4) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.1(6) . . ?
C18 C19 H19 119.0 . . ?
Mg1 C20 H20A 107.3 . . ?
Mg1 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C21 C20 Mg1 120.2(4) . . ?
C21 C20 H20A 107.3 . . ?
C21 C20 H20B 107.3 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 115.7(5) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.8(5) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
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 . . ?
O1 C24 H24A 110.8 . . ?
O1 C24 H24B 110.8 . . ?
O1 C24 C25 104.6(5) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.2(5) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C25 C26 C27 103.8(5) . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
O1 C27 C26 106.0(5) . . ?
O1 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?

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
Si1 N1 C1 Mg1 -140.9(5) . . . 2 ?
Si1 N1 C1 C2 -18.1(7) . . . . ?
Si1 N1 C1 C6 162.5(3) . . . . ?
Si1 C8 C9 C10 179.7(5) . . . . ?
Si1 C8 C13 C12 -179.3(5) . . . . ?
Si1 C14 C15 C16 -178.2(4) . . . . ?
Si1 C14 C19 C18 178.2(5) . . . . ?
Mg1 O1 C24 C25 162.1(4) . . . . ?
Mg1 O1 C27 C26 173.2(4) . . . . ?
Mg1 N1 C1 Mg1 92.4(3) . . . 2 ?
Mg1 N1 C1 C2 -144.7(4) . . . . ?
Mg1 N1 C1 C2 122.8(5) 2 . . . ?
Mg1 N1 C1 C6 -56.6(5) 2 . . . ?
Mg1 N1 C1 C6 35.9(5) . . . . ?
Mg1 C1 C2 C3 -119.9(6) 2 . . . ?
Mg1 C1 C6 C1 -33.19(7) 2 . . 2 ?
Mg1 C1 C6 C5 146.81(7) 2 . . . ?
Mg1 C20 C21 C22 165.0(4) . . . . ?
O1 C24 C25 C26 39.7(6) . . . . ?
N1 Si1 C8 C9 61.5(6) . . . . ?
N1 Si1 C8 C13 -117.9(5) . . . . ?
N1 Si1 C14 C15 -143.5(4) . . . . ?
N1 Si1 C14 C19 37.8(5) . . . . ?
N1 C1 C2 C3 177.5(5) . . . . ?
N1 C1 C6 C1 6.4(4) . . . 2 ?
N1 C1 C6 C5 -173.6(4) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C2 C1 C6 C1 -173.0(5) . . . 2 ?
C2 C1 C6 C5 7.0(5) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C3 C4 C5 C4 -178.0(6) . . . 2 ?
C3 C4 C5 C6 1.9(6) . . . . ?
C4 C5 C6 C1 -6.6(4) . . . . ?
C4 C5 C6 C1 -6.6(4) 2 . . 2 ?
C4 C5 C6 C1 173.4(4) . . . 2 ?
C4 C5 C6 C1 173.4(4) 2 . . . ?
C6 C1 C2 C3 -3.0(8) . . . . ?
C7 Si1 N1 Mg1 42.0(4) . . . 2 ?
C7 Si1 N1 Mg1 -61.0(3) . . . . ?
C7 Si1 N1 C1 173.6(4) . . . . ?
C7 Si1 C8 C9 178.3(5) . . . . ?
C7 Si1 C8 C13 -1.2(5) . . . . ?
C7 Si1 C14 C15 98.2(5) . . . . ?
C7 Si1 C14 C19 -80.6(5) . . . . ?
C8 Si1 N1 Mg1 159.8(3) . . . 2 ?
C8 Si1 N1 Mg1 56.8(3) . . . . ?
C8 Si1 N1 C1 -68.6(5) . . . . ?
C8 Si1 C14 C15 -17.9(5) . . . . ?
C8 Si1 C14 C19 163.4(4) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C8 C13 C12 1.2(9) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C8 -0.2(9) . . . . ?
C13 C8 C9 C10 -0.8(9) . . . . ?
C14 Si1 N1 Mg1 -179.6(2) . . . . ?
C14 Si1 N1 Mg1 -76.6(3) . . . 2 ?
C14 Si1 N1 C1 55.0(5) . . . . ?
C14 Si1 C8 C9 -66.5(5) . . . . ?
C14 Si1 C8 C13 114.1(5) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C15 C14 C19 C18 -0.6(8) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C14 0.3(9) . . . . ?
C19 C14 C15 C16 0.6(8) . . . . ?
C20 C21 C22 C23 -177.8(5) . . . . ?
C24 O1 C27 C26 9.6(7) . . . . ?
C24 C25 C26 C27 -33.2(6) . . . . ?
C25 C26 C27 O1 15.0(7) . . . . ?
C27 O1 C24 C25 -31.3(6) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2011-06-06
_olex2_date_sample_submission    2011-03-25
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1531497'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLW
_nottingham_internal_coll_number 12296
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '23.7300 and 94.9300'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   MB
_nottingham_internal_coll_date   12/4/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/05/2013
_nottingham_internal_process_user MB
_nottingham_internal_solution_date 09/05/2013
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 18/02/2104
_nottingham_internal_refinement_user MB
_nottingham_internal_self_archive_date 25/2/2014
_nottingham_internal_self_validation_date 18/02/2104
_nottingham_internal_self_validation_user MB
_nottingham_internal_validation_date 25/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 25/10/2016
_refine_special_details          
;
Atoms C20 and C21 of an isopropyl moiety are disordered over two positions. The 
occupancies of the disordered atoms were refined competitvely, converging at a 
ratio of 0.83:0.17. Chemically equivalent C-C bonds of the diordered atoms were 
restrained to be approximately equal. Enhanced rigid bond restraints were applied 
to the thermal parameters of the disordered atoms, as well as C22.
;
_vrf_PLAT412_mgmblw              
;
PROBLEM: Short Intra XH3 .. XHn     H27A   ..  H20A    ..       1.79 Ang.  
RESPONSE: This intramolecular short contact is between the minor component of 
the disorder and the fully occupied portion of the molecule. This is likely 
a different orientation of the C27 methyl group when the minor component is 
present, however this cannot be sensibly located at the low occupancy of the 
minor component.
;
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H70 Mg2 N2 O2 Si2'
_chemical_formula_sum            'C38 H70 Mg2 N2 O2 Si2'
_chemical_formula_weight         691.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H70Mg2N2O2Si2
_chemical_oxdiff_usercomment     
'MGMBLW #12296 in fomblin film on micromount for MB/DLK'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4729(5)
_cell_length_b                   17.2445(6)
_cell_length_c                   32.0382(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7996.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.38
_cell_measurement_theta_min      4.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.635
_diffrn_reflns_theta_min         4.117
_diffrn_ambient_temperature      120(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 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00  -78.00   1.0000   23.7300
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   21.00   1.0000   23.7300
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   30.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   21.00   1.0000   23.7300
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   61.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00  -19.00   1.0000   23.7300
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -65.00  -38.00   1.0000   23.7300
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00  110.00   1.0000   94.9300
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega   53.00   91.00   1.0000   94.9300
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  133.00   1.0000   94.9300
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   84.00   1.0000   94.9300
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00   83.00   1.0000   94.9300
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -30.0000 32
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0515765000
_diffrn_orient_matrix_UB_12      -0.0402789000
_diffrn_orient_matrix_UB_13      0.0360686000
_diffrn_orient_matrix_UB_21      -0.0745941000
_diffrn_orient_matrix_UB_22      -0.0277418000
_diffrn_orient_matrix_UB_23      -0.0307995000
_diffrn_orient_matrix_UB_31      0.0555476000
_diffrn_orient_matrix_UB_32      -0.0748406000
_diffrn_orient_matrix_UB_33      -0.0079199000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7262
_reflns_number_total             7994
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+2.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1211
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C20-C21 \\sim C20-C22 \\sim C20A-C21A \\sim C20A-C22
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C20A, C20, C21, C21A, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C20(H20), C20A(H20A), C23(H23), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.c Me refined with riding coordinates:
 C22(H22D,H22E,H22F), C22(H22A,H22B,H22C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C21A(H21D,H21E,H21F), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32724(3) 0.15614(2) 0.61559(2) 0.01395(11) Uani 1 1 d . . . . .
Si2 Si 0.73743(3) 0.19625(2) 0.64409(2) 0.01272(10) Uani 1 1 d . . . . .
Mg1 Mg 0.54855(3) 0.14457(3) 0.58922(2) 0.01298(12) Uani 1 1 d . . . . .
Mg2 Mg 0.51563(3) 0.23713(3) 0.66908(2) 0.01280(12) Uani 1 1 d . . . . .
O1 O 0.55175(7) 0.16649(6) 0.52480(3) 0.0170(2) Uani 1 1 d . . . . .
O2 O 0.49231(7) 0.35320(6) 0.68639(3) 0.0156(2) Uani 1 1 d . . . . .
N1 N 0.43396(8) 0.20702(7) 0.61419(3) 0.0127(2) Uani 1 1 d . . . . .
N2 N 0.62754(8) 0.22520(6) 0.62510(3) 0.0117(2) Uani 1 1 d . . . . .
C1 C 0.43846(9) 0.28079(8) 0.59415(4) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.35846(10) 0.31853(8) 0.58118(5) 0.0171(3) Uani 1 1 d . . . . .
H2 H 0.300593 0.295907 0.588080 0.021 Uiso 1 1 calc R . . . .
C3 C 0.35848(11) 0.38789(9) 0.55855(5) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.301659 0.410095 0.549741 0.024 Uiso 1 1 calc R . . . .
C4 C 0.43958(11) 0.42365(8) 0.54911(4) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.439541 0.469995 0.533079 0.023 Uiso 1 1 calc R . . . .
C5 C 0.52394(10) 0.39168(8) 0.56320(4) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.60547(11) 0.43393(8) 0.55453(4) 0.0179(3) Uani 1 1 d . . . . .
H6 H 0.602071 0.481125 0.539311 0.021 Uiso 1 1 calc R . . . .
C7 C 0.68867(11) 0.40718(8) 0.56793(4) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.743362 0.435703 0.562170 0.021 Uiso 1 1 calc R . . . .
C8 C 0.69357(10) 0.33760(8) 0.59020(4) 0.0162(3) Uani 1 1 d . . . . .
H8 H 0.752692 0.319745 0.598777 0.019 Uiso 1 1 calc R . . . .
C9 C 0.61707(9) 0.29316(8) 0.60049(4) 0.0121(3) Uani 1 1 d . . . . .
C10 C 0.52678(10) 0.31966(8) 0.58621(4) 0.0119(3) Uani 1 1 d . . . . .
C11 C 0.28216(10) 0.14301(9) 0.55971(5) 0.0175(3) Uani 1 1 d . . . . .
H11 H 0.297966 0.191943 0.544558 0.021 Uiso 1 1 calc R . . . .
C12 C 0.17721(11) 0.13366(10) 0.55579(5) 0.0246(3) Uani 1 1 d . . . . .
H12A H 0.157920 0.085829 0.569821 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.160192 0.131051 0.526213 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.146424 0.178110 0.568814 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.33046(11) 0.07745(10) 0.53584(5) 0.0229(3) Uani 1 1 d . . . . .
H13A H 0.397557 0.084402 0.537568 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.311204 0.078599 0.506526 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.313491 0.027437 0.548188 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.23513(11) 0.21025(11) 0.64691(5) 0.0241(3) Uani 1 1 d . . . . .
H14 H 0.203366 0.245550 0.626725 0.029 Uiso 1 1 calc R . . . .
C15 C 0.15978(12) 0.15803(12) 0.66521(6) 0.0330(4) Uani 1 1 d . . . . .
H15A H 0.133425 0.125773 0.643015 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.111075 0.190207 0.677516 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.186618 0.124671 0.686803 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.27567(12) 0.26259(11) 0.68100(5) 0.0288(4) Uani 1 1 d . . . . .
H16A H 0.310286 0.230902 0.701008 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.225454 0.289546 0.695513 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.317170 0.300757 0.668271 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.35339(11) 0.05431(9) 0.63578(5) 0.0209(3) Uani 1 1 d . . . . .
H17 H 0.398508 0.032125 0.615380 0.025 Uiso 1 1 calc R . . . .
C18 C 0.27094(13) -0.00173(11) 0.63528(6) 0.0316(4) Uani 1 1 d . . . . .
H18A H 0.230019 0.009851 0.658835 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.293394 -0.055166 0.637603 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.236801 0.004376 0.609065 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.40109(14) 0.04844(11) 0.67807(6) 0.0332(4) Uani 1 1 d . . . . .
H19A H 0.460301 0.075937 0.677010 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.411919 -0.006231 0.684842 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.361732 0.071824 0.699537 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.82702(17) 0.17970(17) 0.60112(7) 0.0174(5) Uani 0.820(8) 1 d D U P A 2
H20 H 0.852569 0.232043 0.594242 0.021 Uiso 0.820(8) 1 calc R . P A 2
C20A C 0.8068(8) 0.1472(9) 0.5989(3) 0.024(3) Uani 0.180(8) 1 d D U P A 1
H20A H 0.777485 0.095604 0.593741 0.028 Uiso 0.180(8) 1 calc R . P A 1
C21 C 0.78818(16) 0.14757(18) 0.56025(7) 0.0226(6) Uani 0.820(8) 1 d D U P A 2
H21A H 0.761814 0.096039 0.565198 0.034 Uiso 0.820(8) 1 calc GR . P A 2
H21B H 0.837882 0.143706 0.539585 0.034 Uiso 0.820(8) 1 calc GR . P A 2
H21C H 0.739929 0.182376 0.549778 0.034 Uiso 0.820(8) 1 calc GR . P A 2
C21A C 0.8088(9) 0.1898(10) 0.5568(3) 0.031(3) Uani 0.180(8) 1 d D U P A 1
H21D H 0.745565 0.195237 0.546253 0.047 Uiso 0.180(8) 1 calc GR . P A 1
H21E H 0.845701 0.159965 0.536848 0.047 Uiso 0.180(8) 1 calc GR . P A 1
H21F H 0.836213 0.241235 0.560581 0.047 Uiso 0.180(8) 1 calc GR . P A 1
C22 C 0.90971(11) 0.13060(10) 0.61519(6) 0.0274(4) Uani 1 1 d D U . . .
H22D H 0.934345 0.151422 0.641382 0.041 Uiso 0.820(8) 1 calc R . P A 2
H22E H 0.889769 0.076878 0.619480 0.041 Uiso 0.820(8) 1 calc R . P A 2
H22F H 0.957848 0.132123 0.593691 0.041 Uiso 0.820(8) 1 calc R . P A 2
H22A H 0.906942 0.103444 0.642029 0.041 Uiso 0.180(8) 1 calc R . P A 1
H22B H 0.942451 0.098345 0.594804 0.041 Uiso 0.180(8) 1 calc R . P A 1
H22C H 0.942599 0.179845 0.618693 0.041 Uiso 0.180(8) 1 calc R . P A 1
C23 C 0.79640(10) 0.27063(9) 0.68013(5) 0.0182(3) Uani 1 1 d . . . . .
H23 H 0.825010 0.238982 0.702872 0.022 Uiso 1 1 calc R . . . .
C24 C 0.72610(11) 0.32259(9) 0.70228(5) 0.0221(3) Uani 1 1 d . . . . .
H24A H 0.695503 0.355985 0.681757 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.757920 0.354798 0.722984 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.679868 0.290246 0.716300 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.87598(11) 0.31982(10) 0.66262(5) 0.0253(3) Uani 1 1 d . . . . .
H25A H 0.922981 0.285668 0.650495 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.903565 0.350418 0.685187 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.852164 0.354733 0.641022 0.038 Uiso 1 1 calc GR . . . .
C26 C 0.70924(10) 0.10645(8) 0.67688(4) 0.0174(3) Uani 1 1 d . . . . .
H26 H 0.640268 0.103240 0.677571 0.021 Uiso 1 1 calc R . . . .
C27 C 0.74218(13) 0.02831(10) 0.65952(6) 0.0290(4) Uani 1 1 d . . . . .
H27A H 0.730090 0.026228 0.629440 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.708870 -0.013843 0.673462 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.808624 0.022611 0.664550 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.73975(13) 0.11130(10) 0.72262(5) 0.0271(4) Uani 1 1 d . . . . .
H28A H 0.807383 0.112140 0.724056 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.716372 0.066091 0.737858 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.715007 0.158755 0.735201 0.041 Uiso 1 1 calc GR . . . .
C29 C 0.56623(10) 0.02143(8) 0.58710(5) 0.0188(3) Uani 1 1 d . . . . .
H29A H 0.627356 0.009202 0.575707 0.028 Uiso 1 1 calc GR . . . .
H29B H 0.518440 -0.001430 0.569262 0.028 Uiso 1 1 calc GR . . . .
H29C H 0.560986 0.000128 0.615359 0.028 Uiso 1 1 calc GR . . . .
C30 C 0.51189(11) 0.18783(9) 0.73047(5) 0.0193(3) Uani 1 1 d . . . . .
H30A H 0.447901 0.186322 0.740436 0.029 Uiso 1 1 calc GR . . . .
H30B H 0.549183 0.219598 0.749434 0.029 Uiso 1 1 calc GR . . . .
H30C H 0.536893 0.135044 0.729610 0.029 Uiso 1 1 calc GR . . . .
C31 C 0.59160(11) 0.10763(9) 0.49737(5) 0.0208(3) Uani 1 1 d . . . . .
H31A H 0.552105 0.060780 0.496579 0.025 Uiso 1 1 calc R . . . .
H31B H 0.654110 0.092667 0.506994 0.025 Uiso 1 1 calc R . . . .
C32 C 0.59603(12) 0.14553(9) 0.45490(5) 0.0227(3) Uani 1 1 d . . . . .
H32A H 0.596216 0.106522 0.432229 0.027 Uiso 1 1 calc R . . . .
H32B H 0.651130 0.179170 0.452179 0.027 Uiso 1 1 calc R . . . .
C33 C 0.50708(11) 0.19282(9) 0.45498(5) 0.0219(3) Uani 1 1 d . . . . .
H33A H 0.509441 0.235118 0.434111 0.026 Uiso 1 1 calc R . . . .
H33B H 0.452595 0.159720 0.449346 0.026 Uiso 1 1 calc R . . . .
C34 C 0.50521(12) 0.22466(9) 0.49920(5) 0.0210(3) Uani 1 1 d . . . . .
H34A H 0.538111 0.274915 0.500690 0.025 Uiso 1 1 calc R . . . .
H34B H 0.440788 0.232293 0.508741 0.025 Uiso 1 1 calc R . . . .
C35 C 0.50100(11) 0.42779(8) 0.66512(4) 0.0177(3) Uani 1 1 d . . . . .
H35A H 0.450245 0.434964 0.644770 0.021 Uiso 1 1 calc R . . . .
H35B H 0.560741 0.431231 0.650190 0.021 Uiso 1 1 calc R . . . .
C36 C 0.49565(12) 0.48834(9) 0.69944(5) 0.0243(3) Uani 1 1 d . . . . .
H36A H 0.468856 0.537462 0.688988 0.029 Uiso 1 1 calc R . . . .
H36B H 0.557340 0.498858 0.711534 0.029 Uiso 1 1 calc R . . . .
C37 C 0.43223(12) 0.44974(9) 0.73108(5) 0.0229(3) Uani 1 1 d . . . . .
H37A H 0.439624 0.472730 0.759199 0.028 Uiso 1 1 calc R . . . .
H37B H 0.366655 0.453372 0.722512 0.028 Uiso 1 1 calc R . . . .
C38 C 0.46629(12) 0.36705(9) 0.72990(4) 0.0209(3) Uani 1 1 d . . . . .
H38A H 0.520186 0.360279 0.748575 0.025 Uiso 1 1 calc R . . . .
H38B H 0.416923 0.330813 0.738689 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.7770(12) . ?
Si1 C11 1.9188(15) . ?
Si1 C14 1.9118(16) . ?
Si1 C17 1.9093(16) . ?
Si2 N2 1.7746(12) . ?
Si2 C20 1.913(2) . ?
Si2 C20A 1.955(11) . ?
Si2 C23 1.9254(15) . ?
Si2 C26 1.9152(15) . ?
Mg1 O1 2.0989(11) . ?
Mg1 N1 2.1331(12) . ?
Mg1 N2 2.1357(12) . ?
Mg1 C29 2.1399(15) . ?
Mg2 O2 2.1041(11) . ?
Mg2 N1 2.1815(12) . ?
Mg2 N2 2.1568(12) . ?
Mg2 C30 2.1432(15) . ?
O1 C31 1.4612(17) . ?
O1 C34 1.4602(18) . ?
O2 C35 1.4610(17) . ?
O2 C38 1.4637(16) . ?
N1 C1 1.4265(18) . ?
N2 C9 1.4205(17) . ?
C1 C2 1.392(2) . ?
C1 C10 1.466(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C5 C6 1.414(2) . ?
C5 C10 1.4449(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 C10 1.4580(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.533(2) . ?
C11 C13 1.534(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.531(2) . ?
C14 C16 1.534(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.535(2) . ?
C17 C19 1.524(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.529(3) . ?
C20 C22 1.534(3) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.534(13) . ?
C20A C22 1.604(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.530(2) . ?
C23 C25 1.536(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.534(2) . ?
C26 C28 1.533(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C11 109.29(6) . . ?
N1 Si1 C14 112.23(7) . . ?
N1 Si1 C17 106.88(6) . . ?
C14 Si1 C11 108.07(7) . . ?
C17 Si1 C11 105.96(7) . . ?
C17 Si1 C14 114.16(8) . . ?
N2 Si2 C20 113.75(8) . . ?
N2 Si2 C20A 109.2(3) . . ?
N2 Si2 C23 114.55(6) . . ?
N2 Si2 C26 102.98(6) . . ?
C20 Si2 C23 103.33(11) . . ?
C20 Si2 C26 114.75(10) . . ?
C23 Si2 C20A 120.3(5) . . ?
C26 Si2 C20A 99.6(4) . . ?
C26 Si2 C23 107.70(6) . . ?
O1 Mg1 N1 107.16(5) . . ?
O1 Mg1 N2 113.58(5) . . ?
O1 Mg1 C29 98.33(5) . . ?
N1 Mg1 N2 83.43(5) . . ?
N1 Mg1 C29 127.30(6) . . ?
N2 Mg1 C29 126.81(5) . . ?
O2 Mg2 N1 110.60(5) . . ?
O2 Mg2 N2 112.54(5) . . ?
O2 Mg2 C30 97.55(5) . . ?
N2 Mg2 N1 81.80(5) . . ?
C30 Mg2 N1 129.17(6) . . ?
C30 Mg2 N2 125.50(6) . . ?
C31 O1 Mg1 118.36(8) . . ?
C34 O1 Mg1 131.74(8) . . ?
C34 O1 C31 108.75(11) . . ?
C35 O2 Mg2 134.50(8) . . ?
C35 O2 C38 108.82(10) . . ?
C38 O2 Mg2 116.58(8) . . ?
Si1 N1 Mg1 115.84(6) . . ?
Si1 N1 Mg2 124.62(6) . . ?
Mg1 N1 Mg2 90.07(5) . . ?
C1 N1 Si1 119.43(9) . . ?
C1 N1 Mg1 104.24(8) . . ?
C1 N1 Mg2 97.24(8) . . ?
Si2 N2 Mg1 118.76(6) . . ?
Si2 N2 Mg2 118.41(6) . . ?
Mg1 N2 Mg2 90.67(5) . . ?
C9 N2 Si2 121.20(9) . . ?
C9 N2 Mg1 100.45(8) . . ?
C9 N2 Mg2 101.76(8) . . ?
N1 C1 C10 121.72(12) . . ?
C2 C1 N1 120.90(13) . . ?
C2 C1 C10 117.38(13) . . ?
C1 C2 H2 118.2 . . ?
C1 C2 C3 123.68(14) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.21(14) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.85(14) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 117.20(13) . . ?
C4 C5 C10 121.51(13) . . ?
C6 C5 C10 121.28(13) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.16(13) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.84(14) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 118.1 . . ?
C9 C8 C7 123.74(14) . . ?
C9 C8 H8 118.1 . . ?
N2 C9 C10 121.90(12) . . ?
C8 C9 N2 120.18(12) . . ?
C8 C9 C10 117.90(12) . . ?
C5 C10 C1 117.19(12) . . ?
C5 C10 C9 117.07(12) . . ?
C9 C10 C1 125.72(12) . . ?
Si1 C11 H11 106.0 . . ?
C12 C11 Si1 115.21(10) . . ?
C12 C11 H11 106.0 . . ?
C12 C11 C13 109.46(12) . . ?
C13 C11 Si1 113.40(10) . . ?
C13 C11 H11 106.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14 106.2 . . ?
C15 C14 Si1 114.24(13) . . ?
C15 C14 H14 106.2 . . ?
C15 C14 C16 110.24(14) . . ?
C16 C14 Si1 113.22(11) . . ?
C16 C14 H14 106.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17 105.1 . . ?
C18 C17 Si1 114.91(12) . . ?
C18 C17 H17 105.1 . . ?
C19 C17 Si1 116.88(12) . . ?
C19 C17 H17 105.1 . . ?
C19 C17 C18 108.64(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20 105.9 . . ?
C21 C20 Si2 114.91(19) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C22 109.8(2) . . ?
C22 C20 Si2 113.56(14) . . ?
C22 C20 H20 105.9 . . ?
Si2 C20A H20A 106.8 . . ?
C21A C20A Si2 116.9(9) . . ?
C21A C20A H20A 106.8 . . ?
C21A C20A C22 110.8(10) . . ?
C22 C20A Si2 108.2(6) . . ?
C22 C20A H20A 106.8 . . ?
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 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
C20A C22 H22A 109.5 . . ?
C20A C22 H22B 109.5 . . ?
C20A C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23 104.9 . . ?
C24 C23 Si2 111.93(10) . . ?
C24 C23 H23 104.9 . . ?
C24 C23 C25 110.15(13) . . ?
C25 C23 Si2 118.76(11) . . ?
C25 C23 H23 104.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26 105.6 . . ?
C27 C26 Si2 116.43(11) . . ?
C27 C26 H26 105.6 . . ?
C28 C26 Si2 114.77(10) . . ?
C28 C26 H26 105.6 . . ?
C28 C26 C27 107.77(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Mg1 C29 H29A 109.5 . . ?
Mg1 C29 H29B 109.5 . . ?
Mg1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Mg2 C30 H30A 109.5 . . ?
Mg2 C30 H30B 109.5 . . ?
Mg2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 110.8 . . ?
O1 C31 H31B 110.8 . . ?
O1 C31 C32 104.94(12) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C31 C32 H32A 111.5 . . ?
C31 C32 H32B 111.5 . . ?
C31 C32 C33 101.20(12) . . ?
H32A C32 H32B 109.3 . . ?
C33 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 102.11(12) . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
O1 C34 C33 105.50(12) . . ?
O1 C34 H34A 110.6 . . ?
O1 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
O2 C35 C36 105.28(11) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
C35 C36 C37 102.26(12) . . ?
H36A C36 H36B 109.2 . . ?
C37 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.52(12) . . ?
C38 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
O2 C38 C37 105.19(12) . . ?
O2 C38 H38A 110.7 . . ?
O2 C38 H38B 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?

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
Si1 N1 C1 C2 9.55(17) . . . . ?
Si1 N1 C1 C10 -170.17(10) . . . . ?
Si2 N2 C9 C8 1.17(17) . . . . ?
Si2 N2 C9 C10 -177.20(9) . . . . ?
Mg1 O1 C31 C32 -172.03(10) . . . . ?
Mg1 O1 C34 C33 -159.67(10) . . . . ?
Mg1 N1 C1 C2 140.81(11) . . . . ?
Mg1 N1 C1 C10 -38.91(14) . . . . ?
Mg1 N2 C9 C8 -131.95(11) . . . . ?
Mg1 N2 C9 C10 49.67(13) . . . . ?
Mg2 O2 C35 C36 -166.30(10) . . . . ?
Mg2 O2 C38 C37 -166.87(10) . . . . ?
Mg2 N1 C1 C2 -127.27(12) . . . . ?
Mg2 N1 C1 C10 53.01(13) . . . . ?
Mg2 N2 C9 C8 135.15(11) . . . . ?
Mg2 N2 C9 C10 -43.23(13) . . . . ?
O1 C31 C32 C33 -37.08(15) . . . . ?
O2 C35 C36 C37 -31.47(16) . . . . ?
N1 C1 C2 C3 -174.88(13) . . . . ?
N1 C1 C10 C5 175.90(12) . . . . ?
N1 C1 C10 C9 -5.9(2) . . . . ?
N2 C9 C10 C1 -1.3(2) . . . . ?
N2 C9 C10 C5 176.89(11) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C2 C1 C10 C5 -3.83(18) . . . . ?
C2 C1 C10 C9 174.36(12) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C3 C4 C5 C6 -176.32(13) . . . . ?
C3 C4 C5 C10 2.5(2) . . . . ?
C4 C5 C6 C7 178.71(13) . . . . ?
C4 C5 C10 C1 0.35(19) . . . . ?
C4 C5 C10 C9 -178.00(12) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C5 C10 C1 179.11(12) . . . . ?
C6 C5 C10 C9 0.76(19) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 N2 -176.69(12) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C8 C9 C10 C1 -179.71(13) . . . . ?
C8 C9 C10 C5 -1.52(18) . . . . ?
C10 C1 C2 C3 4.9(2) . . . . ?
C10 C5 C6 C7 -0.1(2) . . . . ?
C11 Si1 N1 Mg1 -70.11(8) . . . . ?
C11 Si1 N1 Mg2 -179.74(7) . . . . ?
C11 Si1 N1 C1 55.84(11) . . . . ?
C14 Si1 N1 Mg1 170.03(7) . . . . ?
C14 Si1 N1 Mg2 60.39(10) . . . . ?
C14 Si1 N1 C1 -64.03(12) . . . . ?
C17 Si1 N1 Mg1 44.14(8) . . . . ?
C17 Si1 N1 Mg2 -65.50(9) . . . . ?
C17 Si1 N1 C1 170.09(10) . . . . ?
C20 Si2 N2 Mg1 66.86(13) . . . . ?
C20 Si2 N2 Mg2 175.04(11) . . . . ?
C20 Si2 N2 C9 -58.19(15) . . . . ?
C20A Si2 N2 Mg1 47.2(5) . . . . ?
C20A Si2 N2 Mg2 155.3(5) . . . . ?
C20A Si2 N2 C9 -77.9(5) . . . . ?
C23 Si2 N2 Mg1 -174.59(6) . . . . ?
C23 Si2 N2 Mg2 -66.41(8) . . . . ?
C23 Si2 N2 C9 60.37(11) . . . . ?
C26 Si2 N2 Mg1 -57.95(8) . . . . ?
C26 Si2 N2 Mg2 50.23(8) . . . . ?
C26 Si2 N2 C9 177.01(10) . . . . ?
C31 O1 C34 C33 7.56(16) . . . . ?
C31 C32 C33 C34 40.91(15) . . . . ?
C32 C33 C34 O1 -30.42(16) . . . . ?
C34 O1 C31 C32 18.77(16) . . . . ?
C35 O2 C38 C37 16.32(16) . . . . ?
C35 C36 C37 C38 40.60(16) . . . . ?
C36 C37 C38 O2 -35.37(16) . . . . ?
C38 O2 C35 C36 9.70(16) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1531498'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;

_nottingham_internal_coll_name   ZNCBLB
_nottingham_internal_coll_number 10048
_nottingham_internal_coll_client CB/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '10 and 40'
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   wl
_nottingham_internal_coll_date   3/3/2011
_nottingham_internal_process_date 03/03/2011
_nottingham_internal_process_user wl
_nottingham_internal_solution_date 11/07/2013
_nottingham_internal_solution_user CB
_nottingham_internal_refinement_date 26/01/2015
_nottingham_internal_refinement_user CB/wl
_nottingham_internal_self_archive_date 26/01/2015
_nottingham_internal_self_validation_date 26/01/2015
_nottingham_internal_self_validation_user WL
_nottingham_internal_validation_date 25/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 25/10/2016
_refine_special_details          ?
_audit_creation_date             2015-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 N2 Si2 Zn2'
_chemical_formula_sum            'C38 H38 N2 Si2 Zn2'
_chemical_formula_weight         709.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H38 N2 Si2 Zn2'
_chemical_oxdiff_usercomment     
'ZNCBLB #10048 IN FOMBLIN FILM ON MICROMOUNT FOR CB/DLK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9259(3)
_cell_length_b                   16.7724(4)
_cell_length_c                   20.3979(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.839(2)
_cell_angle_gamma                90
_cell_volume                     3371.70(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.4132
_cell_measurement_theta_min      3.4186
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.1407
_exptl_crystal_size_mid          0.0993
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13642
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.584
_diffrn_reflns_theta_min         3.421
_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 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   71.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   91.00  149.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00  113.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -123.0000  -38.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.00  157.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -129.0000 -127.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  158.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  107.00  154.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  125.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00  107.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -103.0000   55.0000 77
;
_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      0.0146636000
_diffrn_orient_matrix_UB_12      -0.0914865000
_diffrn_orient_matrix_UB_13      0.0012629000
_diffrn_orient_matrix_UB_21      0.0253196000
_diffrn_orient_matrix_UB_22      0.0019325000
_diffrn_orient_matrix_UB_23      0.0760177000
_diffrn_orient_matrix_UB_31      -0.1534382000
_diffrn_orient_matrix_UB_32      -0.0083766000
_diffrn_orient_matrix_UB_33      0.0033510000
_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_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5627
_reflns_number_total             6643
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.047
_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)+(0.0551P)²+1.6255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1048
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn1 Zn 0.36210(3) 0.68899(2) 0.09541(2) 0.01467(10) Uani 1 1 d . . . . .
Zn2 Zn 0.50537(3) 0.83475(2) 0.12608(2) 0.01559(10) Uani 1 1 d . . . . .
Si1 Si 0.32115(7) 0.76968(4) 0.23462(3) 0.01452(14) Uani 1 1 d . . . . .
Si2 Si 0.48550(7) 0.77114(4) -0.02459(3) 0.01458(14) Uani 1 1 d . . . . .
N1 N 0.4413(2) 0.74468(12) 0.18171(10) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.5197(2) 0.74391(12) 0.05827(10) 0.0140(4) Uani 1 1 d . . . . .
C1 C 0.5588(2) 0.69748(14) 0.20177(12) 0.0142(5) Uani 1 1 d . . . . .
C2 C 0.5843(3) 0.66923(16) 0.26595(13) 0.0182(5) Uani 1 1 d . . . . .
H2 H 0.5201 0.6799 0.2959 0.022 Uiso 1 1 calc R . . . .
C3 C 0.7011(3) 0.62558(15) 0.28831(13) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.7152 0.6076 0.3328 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7947(3) 0.60888(15) 0.24650(13) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.8737 0.5793 0.2619 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7746(3) 0.63540(15) 0.18012(13) 0.0175(5) Uani 1 1 d . . . . .
C6 C 0.8727(3) 0.61682(16) 0.13746(14) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.9517 0.5879 0.1540 0.025 Uiso 1 1 calc R . . . .
C7 C 0.8551(3) 0.63986(17) 0.07315(14) 0.0217(5) Uani 1 1 d . . . . .
H7 H 0.9221 0.6271 0.0452 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7388(3) 0.68243(16) 0.04760(13) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.7286 0.6979 0.0025 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6389(3) 0.70231(15) 0.08634(12) 0.0156(5) Uani 1 1 d . . . . .
C10 C 0.6548(2) 0.67927(14) 0.15544(12) 0.0141(5) Uani 1 1 d . . . . .
C11 C 0.3977(3) 0.83205(15) 0.30563(12) 0.0159(5) Uani 1 1 d . . . . .
C12 C 0.3144(3) 0.85619(16) 0.35298(13) 0.0183(5) Uani 1 1 d . . . . .
H12 H 0.2231 0.8381 0.3496 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3633(3) 0.90619(16) 0.40476(13) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.3055 0.9221 0.4363 0.023 Uiso 1 1 calc R . . . .
C14 C 0.4968(3) 0.93284(16) 0.41035(13) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.5306 0.9667 0.4459 0.023 Uiso 1 1 calc R . . . .
C15 C 0.5803(3) 0.90988(16) 0.36400(13) 0.0194(5) Uani 1 1 d . . . . .
H15 H 0.6714 0.9283 0.3676 0.023 Uiso 1 1 calc R . . . .
C16 C 0.5312(3) 0.85992(16) 0.31214(13) 0.0185(5) Uani 1 1 d . . . . .
H16 H 0.5895 0.8445 0.2806 0.022 Uiso 1 1 calc R . . . .
C17 C 0.1883(3) 0.83311(15) 0.18637(12) 0.0167(5) Uani 1 1 d . . . . .
C18 C 0.1891(3) 0.91633(16) 0.19296(13) 0.0209(5) Uani 1 1 d . . . . .
H18 H 0.2651 0.9418 0.2169 0.025 Uiso 1 1 calc R . . . .
C19 C 0.0802(3) 0.96225(17) 0.16495(14) 0.0250(6) Uani 1 1 d . . . . .
H19 H 0.0831 1.0186 0.1696 0.030 Uiso 1 1 calc R . . . .
C20 C -0.0328(3) 0.92613(19) 0.13025(14) 0.0247(6) Uani 1 1 d . . . . .
H20 H -0.1080 0.9575 0.1122 0.030 Uiso 1 1 calc R . . . .
C21 C -0.0348(3) 0.84421(18) 0.12220(14) 0.0232(6) Uani 1 1 d . . . . .
H21 H -0.1107 0.8192 0.0978 0.028 Uiso 1 1 calc R . . . .
C22 C 0.0746(3) 0.79848(17) 0.14985(13) 0.0205(5) Uani 1 1 d . . . . .
H22 H 0.0720 0.7423 0.1438 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2341(3) 0.67974(17) 0.26438(14) 0.0220(5) Uani 1 1 d . . . . .
H23A H 0.2138 0.6421 0.2278 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.1494 0.6960 0.2808 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.2935 0.6541 0.3001 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.4727(3) 0.68396(16) -0.08269(12) 0.0160(5) Uani 1 1 d . . . . .
C25 C 0.4872(3) 0.60452(17) -0.06224(13) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.5082 0.5930 -0.0166 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4713(3) 0.54197(17) -0.10738(14) 0.0231(6) Uani 1 1 d . . . . .
H26 H 0.4821 0.4885 -0.0923 0.028 Uiso 1 1 calc R . . . .
C27 C 0.4398(3) 0.55758(18) -0.17438(14) 0.0238(6) Uani 1 1 d . . . . .
H27 H 0.4295 0.5149 -0.2052 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4237(3) 0.63546(18) -0.19587(13) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.4019 0.6464 -0.2416 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4393(3) 0.69809(17) -0.15071(13) 0.0187(5) Uani 1 1 d . . . . .
H29 H 0.4272 0.7514 -0.1661 0.022 Uiso 1 1 calc R . . . .
C30 C 0.3112(3) 0.81574(15) -0.02881(12) 0.0171(5) Uani 1 1 d . . . . .
C31 C 0.1973(3) 0.77065(17) -0.05174(13) 0.0203(5) Uani 1 1 d . . . . .
H31 H 0.2094 0.7175 -0.0661 0.024 Uiso 1 1 calc R . . . .
C32 C 0.0656(3) 0.80129(19) -0.05420(14) 0.0260(6) Uani 1 1 d . . . . .
H32 H -0.0103 0.7695 -0.0704 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0472(3) 0.8782(2) -0.03290(15) 0.0293(6) Uani 1 1 d . . . . .
H33 H -0.0418 0.8996 -0.0345 0.035 Uiso 1 1 calc R . . . .
C34 C 0.1590(3) 0.92438(18) -0.00895(15) 0.0292(6) Uani 1 1 d . . . . .
H34 H 0.1461 0.9771 0.0062 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2897(3) 0.89360(16) -0.00714(14) 0.0235(6) Uani 1 1 d . . . . .
H35 H 0.3652 0.9257 0.0090 0.028 Uiso 1 1 calc R . . . .
C36 C 0.6073(3) 0.84733(18) -0.04995(14) 0.0251(6) Uani 1 1 d . . . . .
H36A H 0.6146 0.8915 -0.0183 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.5742 0.8676 -0.0940 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.6966 0.8228 -0.0509 0.038 Uiso 1 1 calc GR . . . .
C37 C 0.2286(3) 0.60820(18) 0.06805(16) 0.0267(6) Uani 1 1 d . . . . .
H37A H 0.2025 0.5808 0.1070 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.2670 0.5696 0.0394 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.1483 0.6332 0.0439 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.5600(3) 0.94614(17) 0.13514(15) 0.0274(6) Uani 1 1 d . . . . .
H38A H 0.5879 0.9651 0.0934 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.6361 0.9512 0.1702 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.4834 0.9782 0.1464 0.041 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 N1 2.064(2) . ?
Zn1 N2 2.038(2) . ?
Zn1 C37 1.931(3) . ?
Zn2 N1 2.036(2) . ?
Zn2 N2 2.074(2) . ?
Zn2 C38 1.948(3) . ?
Si1 N1 1.752(2) . ?
Si1 C11 1.873(3) . ?
Si1 C17 1.879(3) . ?
Si1 C23 1.875(3) . ?
Si2 N2 1.745(2) . ?
Si2 C24 1.877(3) . ?
Si2 C30 1.877(3) . ?
Si2 C36 1.874(3) . ?
N1 C1 1.429(3) . ?
N2 C9 1.433(3) . ?
C1 C2 1.387(4) . ?
C1 C10 1.452(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(4) . ?
C5 C6 1.415(4) . ?
C5 C10 1.438(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 C10 1.452(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(4) . ?
C17 C22 1.402(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.398(4) . ?
C24 C29 1.408(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 C35 1.403(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
N2 Zn1 N1 83.19(8) . . ?
C37 Zn1 N1 137.95(11) . . ?
C37 Zn1 N2 137.80(11) . . ?
N1 Zn2 N2 82.97(8) . . ?
C38 Zn2 N1 139.51(11) . . ?
C38 Zn2 N2 136.67(11) . . ?
N1 Si1 C11 111.53(11) . . ?
N1 Si1 C17 107.43(11) . . ?
N1 Si1 C23 112.37(12) . . ?
C11 Si1 C17 106.48(11) . . ?
C11 Si1 C23 111.05(12) . . ?
C23 Si1 C17 107.65(12) . . ?
N2 Si2 C24 113.48(11) . . ?
N2 Si2 C30 102.75(11) . . ?
N2 Si2 C36 112.85(12) . . ?
C24 Si2 C30 106.78(11) . . ?
C36 Si2 C24 110.77(12) . . ?
C36 Si2 C30 109.68(13) . . ?
Zn2 N1 Zn1 88.45(8) . . ?
Si1 N1 Zn1 114.58(11) . . ?
Si1 N1 Zn2 116.52(11) . . ?
C1 N1 Zn1 102.03(15) . . ?
C1 N1 Zn2 105.77(15) . . ?
C1 N1 Si1 123.28(17) . . ?
Zn1 N2 Zn2 88.13(8) . . ?
Si2 N2 Zn1 114.14(11) . . ?
Si2 N2 Zn2 115.66(11) . . ?
C9 N2 Zn1 105.39(15) . . ?
C9 N2 Zn2 102.14(15) . . ?
C9 N2 Si2 124.81(17) . . ?
N1 C1 C10 120.4(2) . . ?
C2 C1 N1 120.7(2) . . ?
C2 C1 C10 118.9(2) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.4(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C10 120.8(2) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C10 119.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
N2 C9 C10 120.4(2) . . ?
C8 C9 N2 120.3(2) . . ?
C8 C9 C10 119.3(2) . . ?
C1 C10 C9 124.9(2) . . ?
C5 C10 C1 117.3(2) . . ?
C5 C10 C9 117.7(2) . . ?
C12 C11 Si1 118.4(2) . . ?
C16 C11 Si1 123.6(2) . . ?
C16 C11 C12 117.9(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 Si1 121.2(2) . . ?
C18 C17 C22 117.3(2) . . ?
C22 C17 Si1 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Si2 123.9(2) . . ?
C25 C24 C29 117.3(2) . . ?
C29 C24 Si2 118.8(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.3(3) . . ?
C28 C29 H29 119.4 . . ?
C31 C30 Si2 120.4(2) . . ?
C31 C30 C35 117.5(2) . . ?
C35 C30 Si2 122.0(2) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Zn1 C37 H37A 109.5 . . ?
Zn1 C37 H37B 109.5 . . ?
Zn1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Zn2 C38 H38A 109.5 . . ?
Zn2 C38 H38B 109.5 . . ?
Zn2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Zn1 N1 C1 C2 -131.0(2) . . . . ?
Zn1 N1 C1 C10 49.9(2) . . . . ?
Zn1 N2 C9 C8 136.6(2) . . . . ?
Zn1 N2 C9 C10 -42.2(2) . . . . ?
Zn2 N1 C1 C2 137.2(2) . . . . ?
Zn2 N1 C1 C10 -41.9(2) . . . . ?
Zn2 N2 C9 C8 -132.0(2) . . . . ?
Zn2 N2 C9 C10 49.3(2) . . . . ?
Si1 N1 C1 C2 -0.6(3) . . . . ?
Si1 N1 C1 C10 -179.70(17) . . . . ?
Si1 C11 C12 C13 -176.4(2) . . . . ?
Si1 C11 C16 C15 176.3(2) . . . . ?
Si1 C17 C18 C19 -170.4(2) . . . . ?
Si1 C17 C22 C21 170.0(2) . . . . ?
Si2 N2 C9 C8 1.6(3) . . . . ?
Si2 N2 C9 C10 -177.21(18) . . . . ?
Si2 C24 C25 C26 177.4(2) . . . . ?
Si2 C24 C29 C28 -177.7(2) . . . . ?
Si2 C30 C31 C32 178.6(2) . . . . ?
Si2 C30 C35 C34 -178.0(2) . . . . ?
N1 Si1 C11 C12 -179.25(19) . . . . ?
N1 Si1 C11 C16 4.7(3) . . . . ?
N1 Si1 C17 C18 -100.3(2) . . . . ?
N1 Si1 C17 C22 88.8(2) . . . . ?
N1 C1 C2 C3 -177.3(2) . . . . ?
N1 C1 C10 C5 176.5(2) . . . . ?
N1 C1 C10 C9 -3.2(4) . . . . ?
N2 Si2 C24 C25 0.8(3) . . . . ?
N2 Si2 C24 C29 177.19(19) . . . . ?
N2 Si2 C30 C31 -98.8(2) . . . . ?
N2 Si2 C30 C35 78.9(2) . . . . ?
N2 C9 C10 C1 -2.3(4) . . . . ?
N2 C9 C10 C5 178.0(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C10 C5 -2.6(3) . . . . ?
C2 C1 C10 C9 177.7(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
C3 C4 C5 C10 -0.9(4) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C4 C5 C10 C1 2.2(3) . . . . ?
C4 C5 C10 C9 -178.1(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C5 C10 C1 -179.2(2) . . . . ?
C6 C5 C10 C9 0.6(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 N2 -178.3(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C1 178.9(2) . . . . ?
C8 C9 C10 C5 -0.8(3) . . . . ?
C10 C1 C2 C3 1.8(4) . . . . ?
C10 C5 C6 C7 -0.1(4) . . . . ?
C11 Si1 N1 Zn1 -172.15(11) . . . . ?
C11 Si1 N1 Zn2 -70.91(14) . . . . ?
C11 Si1 N1 C1 62.8(2) . . . . ?
C11 Si1 C17 C18 19.3(2) . . . . ?
C11 Si1 C17 C22 -151.6(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C17 Si1 N1 Zn1 -55.82(14) . . . . ?
C17 Si1 N1 Zn2 45.42(15) . . . . ?
C17 Si1 N1 C1 179.12(19) . . . . ?
C17 Si1 C11 C12 63.8(2) . . . . ?
C17 Si1 C11 C16 -112.2(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C17 C22 C21 -1.3(4) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C23 Si1 N1 Zn1 62.40(15) . . . . ?
C23 Si1 N1 Zn2 163.64(12) . . . . ?
C23 Si1 N1 C1 -62.7(2) . . . . ?
C23 Si1 C11 C12 -53.1(2) . . . . ?
C23 Si1 C11 C16 130.8(2) . . . . ?
C23 Si1 C17 C18 138.5(2) . . . . ?
C23 Si1 C17 C22 -32.4(2) . . . . ?
C24 Si2 N2 Zn1 -70.62(14) . . . . ?
C24 Si2 N2 Zn2 -170.73(11) . . . . ?
C24 Si2 N2 C9 61.1(2) . . . . ?
C24 Si2 C30 C31 20.9(2) . . . . ?
C24 Si2 C30 C35 -161.4(2) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C24 C29 C28 -1.1(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C24 0.5(4) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
C30 Si2 N2 Zn1 44.28(14) . . . . ?
C30 Si2 N2 Zn2 -55.83(14) . . . . ?
C30 Si2 N2 C9 176.0(2) . . . . ?
C30 Si2 C24 C25 -111.7(2) . . . . ?
C30 Si2 C24 C29 64.7(2) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C30 C35 C34 -0.3(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C30 -0.4(4) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
C36 Si2 N2 Zn1 162.32(12) . . . . ?
C36 Si2 N2 Zn2 62.21(16) . . . . ?
C36 Si2 N2 C9 -66.0(2) . . . . ?
C36 Si2 C24 C25 128.9(2) . . . . ?
C36 Si2 C24 C29 -54.7(2) . . . . ?
C36 Si2 C30 C31 141.0(2) . . . . ?
C36 Si2 C30 C35 -41.4(2) . . . . ?

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
0 -11 -1 0.0462 -0.0000 -11.0000 -1.0000 1.0062 -0.0964 0.0856
0 11 1 0.0820 0.0000 11.0000 1.0000 -1.0062 0.0964 -0.0856
-6 0 2 0.0464 -6.0000 0.0000 2.0000 -0.0833 -0.0034 0.9284
6 -1 -2 0.0450 6.0000 -1.0000 -2.0000 0.1749 0.0016 -0.9203
0 -5 -12 0.0197 0.0000 -5.0000 -12.0000 0.4431 -0.9217 -0.0028
-1 1 -13 0.0264 -1.0000 1.0000 -13.0000 -0.1219 -1.0126 0.0985
0 1 -13 0.0197 -0.0000 1.0000 -13.0000 -0.1076 -0.9867 -0.0550
0 0 13 0.0279 0.0000 -0.0000 13.0000 0.0160 0.9885 0.0469

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1531499'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLL
_nottingham_internal_coll_number 11413
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   hemisphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 30
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   MB
_nottingham_internal_coll_date   11/05/12
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 14/05/2012
_nottingham_internal_process_user MB
_nottingham_internal_solution_date 14/05/2012
_nottingham_internal_solution_user MB
_nottingham_internal_refinement_date 14/05/2012
_nottingham_internal_refinement_user MB
_nottingham_internal_self_archive_date 21/2/2014
_nottingham_internal_self_validation_date 18/02/2014
_nottingham_internal_self_validation_user MB
_nottingham_internal_validation_date 25/10/2016
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 25/10/2016
_refine_special_details          ?
_audit_creation_date             2016-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H52 Br2 Mg2 N2 O2 Si2'
_chemical_formula_sum            'C44 H52 Br2 Mg2 N2 O2 Si2'
_chemical_formula_weight         905.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   14.345(4)
_cell_length_b                   14.986(4)
_cell_length_c                   19.710(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.481(5)
_cell_angle_gamma                90
_cell_volume                     4237(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0653 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.7480.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11769
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3392
_reflns_number_total             4584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V6.36A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (Bruker, 2016)'
_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)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.123
_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)+(0.0300P)²+37.4786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1267
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.44794(3) -0.06268(3) 0.37122(2) 0.02490(14) Uani 1 1 d . . . . .
Si1 Si 0.70071(8) 0.07379(8) 0.29385(5) 0.0137(2) Uani 1 1 d . . . . .
Mg1 Mg 0.46301(9) 0.08482(9) 0.32020(7) 0.0135(3) Uani 1 1 d . . . . .
O1 O 0.4204(2) 0.16629(19) 0.39639(14) 0.0158(6) Uani 1 1 d . . . . .
N1 N 0.5907(2) 0.1205(2) 0.27690(16) 0.0117(7) Uani 1 1 d . . . . .
C1 C 0.5802(3) 0.2169(3) 0.28020(19) 0.0124(8) Uani 1 1 d . . . . .
C2 C 0.6480(3) 0.2679(3) 0.3110(2) 0.0152(8) Uani 1 1 d . . . . .
H2 H 0.699133 0.238804 0.332500 0.018 Uiso 1 1 calc R . . . .
C3 C 0.6445(3) 0.3613(3) 0.3119(2) 0.0191(9) Uani 1 1 d . . . . .
H3 H 0.692612 0.394161 0.333904 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5727(3) 0.4049(3) 0.2814(2) 0.0166(9) Uani 1 1 d . . . . .
H4 H 0.571555 0.468307 0.281317 0.020 Uiso 1 1 calc R . . . .
C5 C 0.500000 0.3571(4) 0.250000 0.0136(12) Uani 1 2 d S T P . .
C6 C 0.500000 0.2605(4) 0.250000 0.0108(11) Uani 1 2 d S T P . .
C7 C 0.6880(3) -0.0490(3) 0.2890(2) 0.0186(9) Uani 1 1 d . . . . .
H7A H 0.666101 -0.065759 0.243502 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.642773 -0.068924 0.322721 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.748439 -0.077223 0.298093 0.028 Uiso 1 1 calc GR . . . .
C8 C 0.7851(3) 0.1171(3) 0.2287(2) 0.0151(8) Uani 1 1 d . . . . .
C9 C 0.7859(3) 0.0799(3) 0.1636(2) 0.0174(9) Uani 1 1 d . . . . .
H9 H 0.744117 0.032565 0.153200 0.021 Uiso 1 1 calc R . . . .
C10 C 0.8463(3) 0.1101(3) 0.1138(2) 0.0207(10) Uani 1 1 d . . . . .
H10 H 0.846696 0.082481 0.070397 0.025 Uiso 1 1 calc R . . . .
C11 C 0.9057(3) 0.1804(3) 0.1276(2) 0.0215(10) Uani 1 1 d . . . . .
H11 H 0.946413 0.201753 0.093450 0.026 Uiso 1 1 calc R . . . .
C12 C 0.9059(3) 0.2198(3) 0.1908(2) 0.0217(10) Uani 1 1 d . . . . .
H12 H 0.945966 0.268836 0.200175 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8471(3) 0.1875(3) 0.2408(2) 0.0198(9) Uani 1 1 d . . . . .
H13 H 0.849027 0.213951 0.284609 0.024 Uiso 1 1 calc R . . . .
C14 C 0.7537(3) 0.0940(3) 0.3802(2) 0.0173(9) Uani 1 1 d . . . . .
C15 C 0.7052(3) 0.1225(3) 0.4369(2) 0.0221(10) Uani 1 1 d . . . . .
H15 H 0.641096 0.137551 0.432276 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7472(4) 0.1295(4) 0.4996(2) 0.0286(11) Uani 1 1 d . . . . .
H16 H 0.712617 0.150160 0.537382 0.034 Uiso 1 1 calc R . . . .
C17 C 0.8399(4) 0.1066(3) 0.5075(2) 0.0276(11) Uani 1 1 d . . . . .
H17 H 0.868944 0.110744 0.550875 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8904(3) 0.0775(3) 0.4523(2) 0.0270(11) Uani 1 1 d . . . . .
H18 H 0.954210 0.061851 0.457619 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8479(3) 0.0713(3) 0.3897(2) 0.0210(9) Uani 1 1 d . . . . .
H19 H 0.883077 0.051235 0.351994 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3624(3) 0.2452(3) 0.3878(2) 0.0177(9) Uani 1 1 d . . . . .
H20A H 0.302062 0.235223 0.410590 0.021 Uiso 1 1 calc R . . . .
H20B H 0.349468 0.254135 0.338847 0.021 Uiso 1 1 calc R . . . .
C21 C 0.4067(3) 0.3284(3) 0.4161(2) 0.0263(11) Uani 1 1 d . . . . .
H21A H 0.411249 0.323572 0.465626 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.368470 0.380267 0.404007 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.469210 0.335437 0.397194 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.4397(3) 0.1420(3) 0.4671(2) 0.0195(9) Uani 1 1 d . . . . .
H22A H 0.471396 0.192500 0.489952 0.023 Uiso 1 1 calc R . . . .
H22B H 0.482725 0.090331 0.468031 0.023 Uiso 1 1 calc R . . . .
C23 C 0.3532(3) 0.1186(4) 0.5058(2) 0.0295(11) Uani 1 1 d . . . . .
H23A H 0.370591 0.098900 0.551557 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.319898 0.070461 0.482228 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.312863 0.171172 0.508689 0.044 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Mg1 2.4389(16) . ?
Si1 N1 1.756(3) . ?
Si1 C7 1.851(4) . ?
Si1 C8 1.888(4) . ?
Si1 C14 1.883(4) . ?
Mg1 O1 2.033(3) . ?
Mg1 N1 2.126(4) 2_655 ?
Mg1 N1 2.097(4) . ?
O1 C20 1.455(5) . ?
O1 C22 1.464(5) . ?
N1 C1 1.453(5) . ?
C1 C2 1.375(6) . ?
C1 C6 1.447(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(5) . ?
C5 C6 1.448(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.398(6) . ?
C8 C13 1.398(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C14 C19 1.405(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.504(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C7 107.38(18) . . ?
N1 Si1 C8 108.28(17) . . ?
N1 Si1 C14 117.60(18) . . ?
C7 Si1 C8 111.70(19) . . ?
C7 Si1 C14 104.23(19) . . ?
C14 Si1 C8 107.66(19) . . ?
O1 Mg1 Br1 102.20(10) . . ?
O1 Mg1 N1 113.88(13) . 2_655 ?
O1 Mg1 N1 114.61(14) . . ?
N1 Mg1 Br1 124.52(11) 2_655 . ?
N1 Mg1 Br1 118.68(11) . . ?
N1 Mg1 N1 83.15(15) . 2_655 ?
C20 O1 Mg1 125.3(2) . . ?
C20 O1 C22 114.6(3) . . ?
C22 O1 Mg1 119.9(2) . . ?
Si1 N1 Mg1 127.41(18) . . ?
Si1 N1 Mg1 112.91(17) . 2_655 ?
Mg1 N1 Mg1 89.47(14) . 2_655 ?
C1 N1 Si1 118.8(3) . . ?
C1 N1 Mg1 98.3(2) . . ?
C1 N1 Mg1 104.7(2) . 2_655 ?
C2 C1 N1 120.0(4) . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 N1 120.9(4) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C4 118.6(5) 2_655 . ?
C4 C5 C6 120.7(3) 2_655 . ?
C4 C5 C6 120.7(3) . . ?
C1 C6 C1 126.3(5) 2_655 . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 C5 116.9(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 119.8(3) . . ?
C9 C8 C13 116.6(4) . . ?
C13 C8 Si1 123.6(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C15 C14 Si1 125.1(3) . . ?
C15 C14 C19 117.1(4) . . ?
C19 C14 Si1 117.5(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
O1 C20 H20A 109.0 . . ?
O1 C20 H20B 109.0 . . ?
O1 C20 C21 113.0(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
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 113.0(4) . . ?
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_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
Si1 N1 C1 C2 -15.0(5) . . . . ?
Si1 N1 C1 C6 163.6(2) . . . . ?
Si1 C8 C9 C10 179.4(3) . . . . ?
Si1 C8 C13 C12 -177.6(3) . . . . ?
Si1 C14 C15 C16 175.1(4) . . . . ?
Si1 C14 C19 C18 -175.0(4) . . . . ?
Mg1 O1 C20 C21 -123.7(3) . . . . ?
Mg1 O1 C22 C23 -111.7(4) . . . . ?
Mg1 N1 C1 C2 126.3(3) . . . . ?
Mg1 N1 C1 C2 -142.1(3) 2_655 . . . ?
Mg1 N1 C1 C6 -55.2(3) . . . . ?
Mg1 N1 C1 C6 36.5(4) 2_655 . . . ?
N1 Si1 C8 C9 -79.1(4) . . . . ?
N1 Si1 C8 C13 99.3(4) . . . . ?
N1 Si1 C14 C15 17.4(5) . . . . ?
N1 Si1 C14 C19 -168.4(3) . . . . ?
N1 C1 C2 C3 175.8(4) . . . . ?
N1 C1 C6 C1 5.9(2) . . . 2_655 ?
N1 C1 C6 C5 -174.1(2) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C1 C6 C1 -175.6(4) . . . 2_655 ?
C2 C1 C6 C5 4.4(4) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C4 -179.5(4) . . . 2_655 ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -3.4(3) 2_655 . . 2_655 ?
C4 C5 C6 C1 176.6(3) 2_655 . . . ?
C4 C5 C6 C1 -3.4(3) . . . . ?
C4 C5 C6 C1 176.6(3) . . . 2_655 ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C7 Si1 N1 Mg1 -59.4(2) . . . 2_655 ?
C7 Si1 N1 Mg1 48.7(3) . . . . ?
C7 Si1 N1 C1 177.6(3) . . . . ?
C7 Si1 C8 C9 39.0(4) . . . . ?
C7 Si1 C8 C13 -142.7(4) . . . . ?
C7 Si1 C14 C15 -101.3(4) . . . . ?
C7 Si1 C14 C19 72.9(4) . . . . ?
C8 Si1 N1 Mg1 61.4(2) . . . 2_655 ?
C8 Si1 N1 Mg1 169.5(2) . . . . ?
C8 Si1 N1 C1 -61.7(3) . . . . ?
C8 Si1 C14 C15 139.9(4) . . . . ?
C8 Si1 C14 C19 -45.9(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C8 -1.8(7) . . . . ?
C13 C8 C9 C10 1.0(6) . . . . ?
C14 Si1 N1 Mg1 -176.37(17) . . . 2_655 ?
C14 Si1 N1 Mg1 -68.3(3) . . . . ?
C14 Si1 N1 C1 60.5(3) . . . . ?
C14 Si1 C8 C9 152.8(3) . . . . ?
C14 Si1 C8 C13 -28.9(4) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C14 0.0(7) . . . . ?
C19 C14 C15 C16 0.9(7) . . . . ?
C20 O1 C22 C23 62.4(5) . . . . ?
C22 O1 C20 C21 62.6(4) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2012-05-11
_olex2_date_sample_submission    2012-04-20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1531500'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_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_NCS_number  ?
_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
_refine_special_details          ?
_audit_creation_date             2016-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_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_melting_point          ?
_chemical_oxdiff_formula         'C44 H52 I2 Mg2 N2 O2 Si2'
_chemical_oxdiff_usercomment     
'MGMBLH #11094 IN FOMBLIN FILM ON MICROMOUNT FOR MB/DLK'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   20.2536(7)
_cell_length_b                   10.1900(3)
_cell_length_c                   21.7038(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.943(3)
_cell_angle_gamma                90
_cell_volume                     4468.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14629
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.58
_cell_measurement_theta_min      4.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4428
_reflns_number_total             4528
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.065
_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
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 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_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
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) . . . . ?

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

_olex2_date_sample_data_collection 2012-01-29
_olex2_date_sample_submission    2012-01-10
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1531501'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_nottingham_internal_coll_name   MGMBLF
_nottingham_internal_coll_number 10987
_nottingham_internal_coll_client MB/DLK
_nottingham_internal_coll_type   ?
_nottingham_internal_coll_frame_method ?
_nottingham_internal_coll_frame_time ?
_nottingham_internal_coll_frame_width ?
_nottingham_internal_coll_user   ?
_nottingham_internal_coll_date   ?
_nottingham_internal_coll_location ?
_nottingham_internal_coll_instrument ?
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date ?
_nottingham_internal_process_user ?
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user mb
_nottingham_internal_refinement_date 18/7/2015
_nottingham_internal_refinement_user pczwl/MB
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 18/7/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 18/7/2015
_refine_special_details          
;
Ring C18-C23 is disordered over two positions. The occupancies of the two 
components were refined competitively, converging at a ratio of 0.61:0.39. 

Enhanced rigid bond and similarity restraints were applied to the thermal 
parameters of the disordered atoms, and also the the non-coordinated 
diethtyl ether molecule, which is disordered across a centre of symmetry.
;
_audit_creation_date             2015-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 I2 Mg2 N4 O2 Si4, C4 H10 O'
_chemical_formula_sum            'C84 H94 I2 Mg2 N4 O3 Si4'
_chemical_formula_weight         1622.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.827(2)
_cell_length_b                   13.846(3)
_cell_length_c                   14.987(3)
_cell_angle_alpha                69.427(3)
_cell_angle_beta                 75.353(4)
_cell_angle_gamma                85.388(4)
_cell_volume                     2035.0(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.8299.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17889
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      90(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6208
_reflns_number_total             9167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9167
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.184
_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)+(0.0202P)²+1.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1385
_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. Restrained distances
 Si1-C18 \\sim Si1-C18A
 with sigma of 0.02
 C19A-C18A \\sim C19-C18 \\sim C23A-C18A \\sim C23-C18
 with sigma of 0.02
 Si1-C18 \\sim Si1-C18A
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A \\sim C23A-C22A \\sim C23-C22
 with sigma of 0.02
 C18-C20 \\sim C18-C22 \\sim C18A-C20A \\sim C18A-C22A
 with sigma of 0.02
 C19-C23 \\sim C19A-C23A
 with sigma of 0.02
 C20-C22 \\sim C20A-C22A
 with sigma of 0.02
 C22A-C21A \\sim C22-C21 \\sim C21A-C20A \\sim C21-C20
 with sigma of 0.02
 C19-C21 \\sim C23-C21 \\sim C19A-C21A \\sim C21A-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20 \\sim C20A \\sim C21
\\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
O2 \\sim C41 \\sim C41 \\sim C43 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si1, C18, C18A, C19, C19A, C20, C20A, C21, C21A, C22, C22A, C23, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C41, H41A, H41B, C42, H42A, H42B, H42C, C43, H43A, H43B, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=1-FVAR(1)
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=FVAR(1)
 Fixed Sof: O2(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
6.a Ternary CH refined with riding coordinates:
 C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C19A(H19A), C20(H20), C20A(H20A), C21(H21),
 C21A(H21A), C22(H22), C22A(H22A), C23(H23), C23A(H23A), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.14068(5) 0.43820(3) 0.32646(3) 0.04533(16) Uani 1 1 d . . . . .
Si1 Si 0.29557(18) 0.70447(13) 0.36169(13) 0.0374(5) Uani 1 1 d D U . . .
Si2 Si 0.30271(15) 0.68411(12) -0.01085(12) 0.0279(4) Uani 1 1 d . . . . .
Mg1 Mg 0.14131(19) 0.64173(14) 0.22832(14) 0.0305(5) Uani 1 1 d . . . . .
O1 O -0.0534(4) 0.6660(3) 0.2630(3) 0.0362(10) Uani 1 1 d . . . . .
N1 N 0.2106(4) 0.7418(3) 0.2729(3) 0.0289(11) Uani 1 1 d . . . . .
N2 N 0.2163(4) 0.7333(3) 0.0811(3) 0.0231(10) Uani 1 1 d . . . . .
C1 C 0.1524(5) 0.8345(4) 0.2402(4) 0.0258(13) Uani 1 1 d . . . . .
C2 C 0.1038(5) 0.8934(4) 0.3015(4) 0.0300(14) Uani 1 1 d . . . . .
H2 H 0.1151 0.8687 0.3666 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0411(5) 0.9846(4) 0.2713(4) 0.0271(13) Uani 1 1 d . . . . .
H3 H 0.0072 1.0200 0.3160 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0265(5) 1.0257(4) 0.1753(4) 0.0277(13) Uani 1 1 d . . . . .
H4 H -0.0172 1.0889 0.1548 0.033 Uiso 1 1 calc R . . . .
C5 C 0.0757(5) 0.9744(4) 0.1100(4) 0.0221(12) Uani 1 1 d . . . . .
C6 C 0.0622(5) 1.0217(4) 0.0055(4) 0.0206(12) Uani 1 1 d . . . . .
H6 H 0.0551 1.0982 -0.0117 0.025 Uiso 1 1 calc R . . . .
C7 C 0.1752(5) 0.9979(4) -0.0640(4) 0.0239(12) Uani 1 1 d . . . . .
H7 H 0.2042 1.0467 -0.1281 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2355(5) 0.9088(4) -0.0366(4) 0.0199(11) Uani 1 1 d . . . . .
H8 H 0.3051 0.8933 -0.0825 0.024 Uiso 1 1 calc R . . . .
C9 C 0.1959(5) 0.8335(4) 0.0642(4) 0.0212(12) Uani 1 1 d . . . . .
C10 C 0.1374(5) 0.8782(4) 0.1403(4) 0.0238(12) Uani 1 1 d . . . . .
C11 C 0.1998(8) 0.6408(5) 0.4881(4) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.1494 0.6926 0.5121 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.2568 0.6065 0.5310 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.1423 0.5896 0.4881 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.3838(5) 0.8159(4) 0.3605(4) 0.0287(13) Uani 1 1 d . . . . .
C13 C 0.4145(6) 0.8172(4) 0.4454(5) 0.0348(15) Uani 1 1 d . . . . .
H13 H 0.3842 0.7627 0.5055 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4874(7) 0.8950(5) 0.4447(5) 0.0451(18) Uani 1 1 d . . . . .
H14 H 0.5087 0.8925 0.5032 0.054 Uiso 1 1 calc R . . . .
C15 C 0.5291(7) 0.9766(5) 0.3584(5) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.5792 1.0304 0.3574 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4981(7) 0.9798(5) 0.2740(5) 0.0484(19) Uani 1 1 d . . . . .
H16 H 0.5249 1.0366 0.2150 0.058 Uiso 1 1 calc R . . . .
C17 C 0.4275(6) 0.8999(5) 0.2749(4) 0.0353(15) Uani 1 1 d . . . . .
H17 H 0.4082 0.9024 0.2157 0.042 Uiso 1 1 calc R . . . .
C18 C 0.399(2) 0.6002(13) 0.3446(13) 0.039(3) Uani 0.393(12) 1 d D U P A 2
C18A C 0.4220(14) 0.6149(9) 0.3154(9) 0.037(3) Uani 0.607(12) 1 d D U P A 1
C19 C 0.4052(18) 0.5073(12) 0.4182(12) 0.044(4) Uani 0.393(12) 1 d D U P A 2
H19 H 0.3539 0.4954 0.4828 0.052 Uiso 0.393(12) 1 calc R . P A 2
C19A C 0.4552(13) 0.5178(8) 0.3749(9) 0.046(3) Uani 0.607(12) 1 d D U P A 1
H19A H 0.4194 0.4966 0.4437 0.055 Uiso 0.607(12) 1 calc R . P A 1
C20 C 0.4878(18) 0.4304(11) 0.3973(13) 0.050(4) Uani 0.393(12) 1 d D U P A 2
H20 H 0.4944 0.3666 0.4476 0.060 Uiso 0.393(12) 1 calc R . P A 2
C20A C 0.5383(15) 0.4511(9) 0.3377(10) 0.045(3) Uani 0.607(12) 1 d D U P A 1
H20A H 0.5551 0.3850 0.3806 0.054 Uiso 0.607(12) 1 calc R . P A 1
C21 C 0.559(2) 0.4489(15) 0.3032(14) 0.045(4) Uani 0.393(12) 1 d D U P A 2
H21 H 0.6156 0.3973 0.2895 0.055 Uiso 0.393(12) 1 calc R . P A 2
C21A C 0.5958(11) 0.4808(8) 0.2395(9) 0.042(3) Uani 0.607(12) 1 d D U P A 1
H21A H 0.6529 0.4357 0.2141 0.050 Uiso 0.607(12) 1 calc R . P A 1
C22 C 0.5502(17) 0.5390(14) 0.2279(14) 0.046(3) Uani 0.393(12) 1 d D U P A 2
H22 H 0.5964 0.5484 0.1625 0.056 Uiso 0.393(12) 1 calc R . P A 2
C22A C 0.5703(10) 0.5762(8) 0.1778(9) 0.038(3) Uani 0.607(12) 1 d D U P A 1
H22A H 0.6114 0.5980 0.1099 0.046 Uiso 0.607(12) 1 calc R . P A 1
C23 C 0.471(2) 0.6172(13) 0.2506(13) 0.042(4) Uani 0.393(12) 1 d D U P A 2
H23 H 0.4674 0.6819 0.2007 0.050 Uiso 0.393(12) 1 calc R . P A 2
C23A C 0.4836(14) 0.6414(9) 0.2154(9) 0.039(3) Uani 0.607(12) 1 d D U P A 1
H23A H 0.4656 0.7063 0.1712 0.046 Uiso 0.607(12) 1 calc R . P A 1
C24 C 0.3102(6) 0.5418(4) 0.0487(5) 0.0348(15) Uani 1 1 d . . . . .
H24A H 0.3509 0.5260 0.1036 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.3601 0.5117 0.0007 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.2235 0.5126 0.0732 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.2237(6) 0.7100(4) -0.1147(4) 0.0299(13) Uani 1 1 d . . . . .
C26 C 0.1159(6) 0.6536(5) -0.1035(4) 0.0325(14) Uani 1 1 d . . . . .
H26 H 0.0803 0.6039 -0.0412 0.039 Uiso 1 1 calc R . . . .
C27 C 0.0593(6) 0.6679(5) -0.1802(5) 0.0413(17) Uani 1 1 d . . . . .
H27 H -0.0144 0.6289 -0.1701 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1104(7) 0.7394(6) -0.2720(5) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.0719 0.7495 -0.3250 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2168(7) 0.7952(5) -0.2858(5) 0.0475(19) Uani 1 1 d . . . . .
H29 H 0.2524 0.8438 -0.3487 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2725(6) 0.7814(5) -0.2093(5) 0.0369(15) Uani 1 1 d . . . . .
H30 H 0.3461 0.8211 -0.2206 0.044 Uiso 1 1 calc R . . . .
C31 C 0.4693(6) 0.7370(4) -0.0585(5) 0.0339(15) Uani 1 1 d . . . . .
C32 C 0.5182(6) 0.8028(5) -0.0230(5) 0.0452(18) Uani 1 1 d . . . . .
H32 H 0.4643 0.8257 0.0262 0.054 Uiso 1 1 calc R . . . .
C33 C 0.6454(7) 0.8350(5) -0.0594(6) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.6771 0.8809 -0.0358 0.065 Uiso 1 1 calc R . . . .
C34 C 0.7251(7) 0.8011(5) -0.1289(6) 0.062(2) Uani 1 1 d . . . . .
H34 H 0.8123 0.8220 -0.1520 0.075 Uiso 1 1 calc R . . . .
C35 C 0.6784(6) 0.7364(5) -0.1655(6) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.7330 0.7138 -0.2146 0.063 Uiso 1 1 calc R . . . .
C36 C 0.5533(6) 0.7050(4) -0.1306(5) 0.0399(16) Uani 1 1 d . . . . .
H36 H 0.5225 0.6604 -0.1561 0.048 Uiso 1 1 calc R . . . .
C37 C -0.1068(7) 0.6724(5) 0.3605(4) 0.0449(18) Uani 1 1 d . . . . .
H37A H -0.0370 0.6862 0.3863 0.054 Uiso 1 1 calc R . . . .
H37B H -0.1464 0.6052 0.4053 0.054 Uiso 1 1 calc R . . . .
C38 C -0.2059(7) 0.7561(6) 0.3596(6) 0.062(2) Uani 1 1 d . . . . .
H38A H -0.1669 0.8230 0.3160 0.093 Uiso 1 1 calc GR . . . .
H38B H -0.2384 0.7579 0.4263 0.093 Uiso 1 1 calc GR . . . .
H38C H -0.2765 0.7418 0.3360 0.093 Uiso 1 1 calc GR . . . .
C39 C -0.1411(7) 0.6169(6) 0.2333(5) 0.051(2) Uani 1 1 d . . . . .
H39A H -0.2245 0.6522 0.2388 0.061 Uiso 1 1 calc R . . . .
H39B H -0.1549 0.5440 0.2768 0.061 Uiso 1 1 calc R . . . .
C40 C -0.0879(7) 0.6223(6) 0.1317(5) 0.0524(19) Uani 1 1 d . . . . .
H40A H -0.0753 0.6947 0.0889 0.079 Uiso 1 1 calc GR . . . .
H40B H -0.1470 0.5890 0.1113 0.079 Uiso 1 1 calc GR . . . .
H40C H -0.0058 0.5868 0.1268 0.079 Uiso 1 1 calc GR . . . .
O2 O 0.013(3) -0.004(3) 0.501(3) 0.035(3) Uani 0.5 1 d . U P B -1
C41 C 0.0747(12) 0.0941(10) 0.4567(8) 0.032(3) Uani 0.5 1 d . U P B -1
H41A H 0.0409 0.1377 0.4973 0.038 Uiso 0.5 1 calc R U P B -1
H41B H 0.0578 0.1291 0.3909 0.038 Uiso 0.5 1 calc R U P B -1
C42 C 0.2158(15) 0.0807(13) 0.4472(17) 0.044(4) Uani 0.5 1 d . U P B -1
H42A H 0.2322 0.0461 0.5123 0.067 Uiso 0.5 1 calc GR U P B -1
H42B H 0.2581 0.1484 0.4172 0.067 Uiso 0.5 1 calc GR U P B -1
H42C H 0.2493 0.0387 0.4057 0.067 Uiso 0.5 1 calc GR U P B -1
C43 C -0.1216(12) -0.0006(10) 0.5135(10) 0.040(3) Uani 0.5 1 d . U P B -1
H43A H -0.1432 0.0316 0.4491 0.048 Uiso 0.5 1 calc R U P B -1
H43B H -0.1605 0.0408 0.5554 0.048 Uiso 0.5 1 calc R U P B -1
C44 C -0.1709(16) -0.1082(14) 0.5606(15) 0.045(4) Uani 0.5 1 d . U P B -1
H44A H -0.1746 -0.1316 0.6310 0.067 Uiso 0.5 1 calc GR . P B -1
H44B H -0.1139 -0.1531 0.5308 0.067 Uiso 0.5 1 calc GR . P B -1
H44C H -0.2566 -0.1110 0.5511 0.067 Uiso 0.5 1 calc GR . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mg1 2.6814(19) . ?
Si1 N1 1.716(5) . ?
Si1 C11 1.850(7) . ?
Si1 C12 1.872(6) . ?
Si1 C18 1.804(12) . ?
Si1 C18A 1.936(10) . ?
Si2 N2 1.773(5) . ?
Si2 C24 1.861(6) . ?
Si2 C25 1.875(6) . ?
Si2 C31 1.869(6) . ?
Mg1 O1 2.069(5) . ?
Mg1 N1 2.000(5) . ?
Mg1 N2 2.104(5) . ?
O1 C37 1.461(7) . ?
O1 C39 1.446(7) . ?
N1 C1 1.367(7) . ?
N2 C9 1.330(6) . ?
C1 C2 1.414(8) . ?
C1 C10 1.451(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 C6 1.510(7) . ?
C5 C10 1.419(7) . ?
C6 C6 1.586(10) 2_575 ?
C6 H6 1.0000 . ?
C6 C7 1.490(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.330(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.480(7) . ?
C9 C10 1.467(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.399(8) . ?
C12 C17 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(12) . ?
C18 C23 1.375(13) . ?
C18A C19A 1.405(10) . ?
C18A C23A 1.405(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.395(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(14) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.370(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(13) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.374(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.408(13) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.402(10) . ?
C23 H23 0.9500 . ?
C23A H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(8) . ?
C25 C30 1.410(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(8) . ?
C31 C36 1.402(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(8) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.463(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O2 C41 1.42(4) . ?
O2 C43 1.42(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.500(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.48(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C11 114.9(3) . . ?
N1 Si1 C12 111.4(2) . . ?
N1 Si1 C18 108.2(8) . . ?
N1 Si1 C18A 101.7(5) . . ?
C11 Si1 C12 108.3(3) . . ?
C11 Si1 C18A 113.2(4) . . ?
C12 Si1 C18A 107.0(6) . . ?
C18 Si1 C11 100.6(6) . . ?
C18 Si1 C12 113.1(9) . . ?
N2 Si2 C24 106.9(2) . . ?
N2 Si2 C25 113.1(2) . . ?
N2 Si2 C31 110.3(3) . . ?
C24 Si2 C25 107.7(3) . . ?
C24 Si2 C31 108.4(3) . . ?
C31 Si2 C25 110.3(3) . . ?
O1 Mg1 I1 98.47(13) . . ?
O1 Mg1 N2 108.35(18) . . ?
N1 Mg1 I1 121.05(15) . . ?
N1 Mg1 O1 102.7(2) . . ?
N1 Mg1 N2 89.98(19) . . ?
N2 Mg1 I1 133.20(15) . . ?
C37 O1 Mg1 115.7(4) . . ?
C39 O1 Mg1 121.6(4) . . ?
C39 O1 C37 111.8(5) . . ?
Si1 N1 Mg1 123.0(2) . . ?
C1 N1 Si1 127.0(4) . . ?
C1 N1 Mg1 108.1(3) . . ?
Si2 N2 Mg1 124.2(2) . . ?
C9 N2 Si2 122.8(4) . . ?
C9 N2 Mg1 112.9(4) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 C10 121.7(5) . . ?
C2 C1 C10 116.2(5) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(5) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 C10 120.7(5) . . ?
C10 C5 C6 120.0(5) . . ?
C5 C6 C6 110.3(5) . 2_575 ?
C5 C6 H6 109.0 . . ?
C6 C6 H6 109.0 2_575 . ?
C7 C6 C5 110.9(4) . . ?
C7 C6 C6 108.7(5) . 2_575 ?
C7 C6 H6 109.0 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
N2 C9 C8 120.3(5) . . ?
N2 C9 C10 124.5(5) . . ?
C10 C9 C8 115.2(4) . . ?
C1 C10 C9 123.0(5) . . ?
C5 C10 C1 119.6(5) . . ?
C5 C10 C9 117.0(5) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Si1 121.3(4) . . ?
C17 C12 Si1 122.4(5) . . ?
C17 C12 C13 116.3(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C19 C18 Si1 123.9(12) . . ?
C23 C18 Si1 115.6(11) . . ?
C23 C18 C19 120.5(12) . . ?
C19A C18A Si1 124.5(8) . . ?
C19A C18A C23A 114.4(9) . . ?
C23A C18A Si1 121.0(7) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(12) . . ?
C20 C19 H19 120.2 . . ?
C18A C19A H19A 118.5 . . ?
C20A C19A C18A 123.0(10) . . ?
C20A C19A H19A 118.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(12) . . ?
C21 C20 H20 120.6 . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A C19A 120.1(11) . . ?
C21A C20A H20A 119.9 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.6(15) . . ?
C22 C21 H21 118.7 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.6(11) . . ?
C22A C21A H21A 120.2 . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.0(13) . . ?
C23 C22 H22 121.0 . . ?
C21A C22A H22A 120.1 . . ?
C21A C22A C23A 119.9(10) . . ?
C23A C22A H22A 120.1 . . ?
C18 C23 C22 120.3(12) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C18A C23A H23A 118.6 . . ?
C22A C23A C18A 122.9(9) . . ?
C22A C23A H23A 118.6 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si2 121.0(4) . . ?
C26 C25 C30 116.0(6) . . ?
C30 C25 Si2 122.9(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(6) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(6) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 121.9(6) . . ?
C29 C30 H30 119.0 . . ?
C32 C31 Si2 124.0(5) . . ?
C32 C31 C36 117.4(6) . . ?
C36 C31 Si2 118.6(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 121.9(6) . . ?
C35 C36 H36 119.0 . . ?
O1 C37 H37A 109.1 . . ?
O1 C37 H37B 109.1 . . ?
O1 C37 C38 112.4(5) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
O1 C39 C40 109.2(5) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 O2 C41 115(2) . . ?
O2 C41 H41A 109.7 . . ?
O2 C41 H41B 109.7 . . ?
O2 C41 C42 109.8(15) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 H43A 110.1 . . ?
O2 C43 H43B 110.1 . . ?
O2 C43 C44 107.9(18) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
Si1 N1 C1 C2 -29.8(8) . . . . ?
Si1 N1 C1 C10 149.9(4) . . . . ?
Si1 C12 C13 C14 175.3(5) . . . . ?
Si1 C12 C17 C16 -176.9(5) . . . . ?
Si1 C18 C19 C20 179.3(18) . . . . ?
Si1 C18 C23 C22 -177(2) . . . . ?
Si1 C18A C19A C20A 174.0(13) . . . . ?
Si1 C18A C23A C22A -176.3(12) . . . . ?
Si2 N2 C9 C8 5.7(7) . . . . ?
Si2 N2 C9 C10 -173.0(4) . . . . ?
Si2 C25 C26 C27 -177.0(5) . . . . ?
Si2 C25 C30 C29 176.5(5) . . . . ?
Si2 C31 C32 C33 177.0(5) . . . . ?
Si2 C31 C36 C35 -176.7(5) . . . . ?
Mg1 O1 C37 C38 139.3(5) . . . . ?
Mg1 O1 C39 C40 -43.1(7) . . . . ?
Mg1 N1 C1 C2 134.5(5) . . . . ?
Mg1 N1 C1 C10 -45.7(6) . . . . ?
Mg1 N2 C9 C8 -176.4(4) . . . . ?
Mg1 N2 C9 C10 4.9(6) . . . . ?
N1 Si1 C12 C13 153.3(5) . . . . ?
N1 Si1 C12 C17 -29.6(6) . . . . ?
N1 Si1 C18 C19 -129(2) . . . . ?
N1 Si1 C18 C23 50(2) . . . . ?
N1 C1 C2 C3 -177.6(5) . . . . ?
N1 C1 C10 C5 179.7(5) . . . . ?
N1 C1 C10 C9 -7.4(8) . . . . ?
N2 Si2 C25 C26 -75.1(5) . . . . ?
N2 Si2 C25 C30 109.1(5) . . . . ?
N2 Si2 C31 C32 2.2(6) . . . . ?
N2 Si2 C31 C36 178.7(4) . . . . ?
N2 C9 C10 C1 32.0(8) . . . . ?
N2 C9 C10 C5 -155.0(5) . . . . ?
C1 C2 C3 C4 -2.4(9) . . . . ?
C2 C1 C10 C5 -0.5(8) . . . . ?
C2 C1 C10 C9 172.3(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -178.3(5) . . . . ?
C3 C4 C5 C10 2.2(8) . . . . ?
C4 C5 C6 C6 -93.5(7) . . . 2_575 ?
C4 C5 C6 C7 146.0(5) . . . . ?
C4 C5 C10 C1 -1.8(8) . . . . ?
C4 C5 C10 C9 -175.1(5) . . . . ?
C5 C6 C7 C8 33.2(6) . . . . ?
C6 C5 C10 C1 178.7(5) . . . . ?
C6 C5 C10 C9 5.3(7) . . . . ?
C6 C6 C7 C8 -88.2(6) 2_575 . . . ?
C6 C7 C8 C9 -2.7(8) . . . . ?
C7 C8 C9 N2 152.4(5) . . . . ?
C7 C8 C9 C10 -28.8(7) . . . . ?
C8 C9 C10 C1 -146.7(5) . . . . ?
C8 C9 C10 C5 26.3(7) . . . . ?
C10 C1 C2 C3 2.7(8) . . . . ?
C10 C5 C6 C6 86.1(7) . . . 2_575 ?
C10 C5 C6 C7 -34.5(6) . . . . ?
C11 Si1 N1 Mg1 -72.4(4) . . . . ?
C11 Si1 N1 C1 89.8(6) . . . . ?
C11 Si1 C12 C13 25.9(6) . . . . ?
C11 Si1 C12 C17 -156.9(5) . . . . ?
C11 Si1 C18 C19 -8(2) . . . . ?
C11 Si1 C18 C23 170.4(18) . . . . ?
C12 Si1 N1 Mg1 164.0(3) . . . . ?
C12 Si1 N1 C1 -33.8(6) . . . . ?
C12 Si1 C18 C19 107(2) . . . . ?
C12 Si1 C18 C23 -74(2) . . . . ?
C12 C13 C14 C15 1.9(11) . . . . ?
C13 C12 C17 C16 0.5(9) . . . . ?
C13 C14 C15 C16 -0.1(12) . . . . ?
C14 C15 C16 C17 -1.5(12) . . . . ?
C15 C16 C17 C12 1.3(11) . . . . ?
C17 C12 C13 C14 -2.1(9) . . . . ?
C18 Si1 N1 Mg1 39.1(8) . . . . ?
C18 Si1 N1 C1 -158.8(9) . . . . ?
C18 Si1 C12 C13 -84.6(8) . . . . ?
C18 Si1 C12 C17 92.6(8) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C18A Si1 N1 Mg1 50.2(5) . . . . ?
C18A Si1 N1 C1 -147.6(6) . . . . ?
C18A Si1 C12 C13 -96.4(6) . . . . ?
C18A Si1 C12 C17 80.8(6) . . . . ?
C18A C19A C20A C21A 3(2) . . . . ?
C19 C18 C23 C22 1(3) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19A C18A C23A C22A 0(2) . . . . ?
C19A C20A C21A C22A -1(2) . . . . ?
C20 C21 C22 C23 4(4) . . . . ?
C20A C21A C22A C23A -1.5(17) . . . . ?
C21 C22 C23 C18 -4(3) . . . . ?
C21A C22A C23A C18A 1.6(19) . . . . ?
C23 C18 C19 C20 1(3) . . . . ?
C23A C18A C19A C20A -2(2) . . . . ?
C24 Si2 N2 Mg1 0.4(4) . . . . ?
C24 Si2 N2 C9 178.1(4) . . . . ?
C24 Si2 C25 C26 42.8(6) . . . . ?
C24 Si2 C25 C30 -133.1(5) . . . . ?
C24 Si2 C31 C32 -114.5(6) . . . . ?
C24 Si2 C31 C36 62.0(5) . . . . ?
C25 Si2 N2 Mg1 118.8(3) . . . . ?
C25 Si2 N2 C9 -63.5(5) . . . . ?
C25 Si2 C31 C32 127.8(5) . . . . ?
C25 Si2 C31 C36 -55.7(5) . . . . ?
C25 C26 C27 C28 0.6(10) . . . . ?
C26 C25 C30 C29 0.4(9) . . . . ?
C26 C27 C28 C29 0.0(11) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C28 C29 C30 C25 0.2(11) . . . . ?
C30 C25 C26 C27 -0.9(9) . . . . ?
C31 Si2 N2 Mg1 -117.2(3) . . . . ?
C31 Si2 N2 C9 60.5(5) . . . . ?
C31 Si2 C25 C26 160.9(5) . . . . ?
C31 Si2 C25 C30 -14.9(6) . . . . ?
C31 C32 C33 C34 -1.4(11) . . . . ?
C32 C31 C36 C35 0.1(9) . . . . ?
C32 C33 C34 C35 1.8(11) . . . . ?
C33 C34 C35 C36 -1.2(11) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C36 C31 C32 C33 0.4(9) . . . . ?
C37 O1 C39 C40 174.3(6) . . . . ?
C39 O1 C37 C38 -75.8(7) . . . . ?
C41 O2 C43 C44 -180(3) . . . . ?
C43 O2 C41 C42 -180(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'

#=== END


