# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1825649'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm271
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 10s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   7/11/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18

_refine_special_details          
;
Positional disorder was identified at C43-C44, and C45-C48 of THF rings. These 
atoms were modelled over two positions and refined competetively, converging at 
a ratio (FVAR 2 and 3) of 0.63(1):0.37(1) and 0.51(1):0.49(1). Equivalent C-C 
and C-O distances between all THF rings were refined to be approximately equal 
(SADI), and similarity restraints (SIMU) were applied to all three THF 
moieties. Finally, C45-C48 were refined to be approximately isotropic (ISOR).
;


_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 K N O3 Si2'
_chemical_formula_sum            'C48 H54 K N O3 Si2'
_chemical_formula_weight         788.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         KNSi2C30H30
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'
K K 0.2009 0.2494 '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                   11.7633(8)
_cell_length_b                   12.7083(7)
_cell_length_c                   17.4748(11)
_cell_angle_alpha                70.553(5)
_cell_angle_beta                 75.294(6)
_cell_angle_gamma                62.990(7)
_cell_volume                     2178.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      27.0140
_cell_measurement_theta_min      2.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 4 25 0.2234
-7 -5 -24 0.1794
-4 -16 2 0.0582
4 17 -1 0.0895
1 3 24 0.2262
10 -7 2 0.0721
-10 8 2 0.0997
-10 7 -6 0.0752
9 -8 -6 0.1083
16 10 0 0.0720
16 12 11 0.1292
8 18 11 0.1265
-16 -8 -1 0.0695

_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.151
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9950 3.9848 24.9840 0.1480 -0.1041 1.0059
-6.9940 -4.9802 -23.9810 -0.3250 0.1650 -0.9301
-4.0137 -15.9949 1.9976 -0.4886 -0.8375 0.1902
4.0145 16.9946 -0.9977 0.5005 0.8926 -0.1519
0.9964 2.9900 23.9880 -0.0189 -0.0289 0.9968
9.9850 -7.0176 1.9830 0.3874 -0.8850 0.0166
-9.9849 8.0163 2.0154 -0.3906 0.9186 0.1491
-9.9840 7.0190 -5.9810 -0.3671 0.9138 -0.1864
8.9866 -8.0132 -6.0121 0.3592 -0.8464 -0.3092
15.9982 9.9740 -0.0168 0.9962 -0.0721 -0.1972
15.9975 11.9702 10.9785 0.9745 -0.0265 0.2615
8.0096 17.9838 10.9915 0.6633 0.6949 0.3145
-15.9959 -7.9735 -0.9819 -0.9572 0.2039 0.1465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11877
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  89.00   1.00    5.50    --   18.70  77.00  30.00  100
  2  ω     -8.00  89.00   1.00    5.50    --   18.70  77.00 -90.00   97
  3  ω    -10.00  89.00   1.00    5.50    --   18.70  77.00 150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517042000
_diffrn_orient_matrix_UB_12      0.0169408000
_diffrn_orient_matrix_UB_13      -0.0050462000
_diffrn_orient_matrix_UB_21      -0.0433895000
_diffrn_orient_matrix_UB_22      0.0623519000
_diffrn_orient_matrix_UB_23      -0.0071734000
_diffrn_orient_matrix_UB_31      -0.0096936000
_diffrn_orient_matrix_UB_32      -0.0041547000
_diffrn_orient_matrix_UB_33      0.0424746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5791
_reflns_number_total             7938
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.067
_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)+(0.0540P)²+1.6542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1470

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O3-C48B \\sim O3-C48A \\sim O3-C45B \\sim O3-C45A \\sim O2-C44A \\sim O2-C44B
\\sim O2-C41 \\sim O1-C37 ~
 O1-C40
 with sigma of 0.01
 C38-C37 \\sim C39-C40 \\sim C47B-C48B \\sim C48A-C47A \\sim C46B-C45B \\sim
C45A-C46A \\sim C41-C42 ~
 C43A-C44A \\sim C44B-C43B
 with sigma of 0.01
 C43A-C42 \\sim C43B-C42 \\sim C39-C38 \\sim C46B-C47B \\sim C46A-C47A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim
C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.004
Uanis(C45B) \\sim Ueq, Uanis(C48B) \\sim Ueq, Uanis(C47B) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C48A) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=
 Sof(H44D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=FVAR(1)
 Sof(C45B)=Sof(H45A)=Sof(H45B)=Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(C47B)=
 Sof(H47A)=Sof(H47B)=Sof(C48B)=Sof(H48A)=Sof(H48B)=1-FVAR(2)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=FVAR(2)
5.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), C42(H42C,H42D), C43A(H43A,H43B), C44A(H44A,H44B),
 C45A(H45C,H45D), C46A(H46C,H46D), C47A(H47C,H47D), C48A(H48C,H48D), C43B(H43C,
 H43D), C44B(H44C,H44D), C45B(H45A,H45B), C46B(H46A,H46B), C47B(H47A,H47B),
 C48B(H48A,H48B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
K1 K 0.45434(7) 0.65657(6) 0.72860(5) 0.0379(2) Uani 1 1 d . . . . .
Si1 Si 0.52474(7) 0.34188(7) 0.79588(5) 0.02127(19) Uani 1 1 d . . . . .
Si2 Si 0.77876(7) 0.37812(7) 0.74461(5) 0.02318(19) Uani 1 1 d . . . . .
O1 O 0.1952(2) 0.7580(2) 0.73948(14) 0.0500(6) Uani 1 1 d D U . . .
O2 O 0.4288(3) 0.8177(2) 0.80589(15) 0.0583(7) Uani 1 1 d D U . . .
O3 O 0.4524(2) 0.7995(3) 0.57703(16) 0.0675(8) Uani 1 1 d D U . . .
N1 N 0.6223(2) 0.4135(2) 0.76414(15) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.4170(3) 0.3914(3) 0.71434(17) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.4354(3) 0.4678(3) 0.63790(18) 0.0290(7) Uani 1 1 d . . . . .
H2 H 0.501424 0.493673 0.627328 0.035 Uiso 1 1 calc R . . . .
C3 C 0.3581(3) 0.5063(3) 0.57722(19) 0.0369(8) Uani 1 1 d . . . . .
H3 H 0.372849 0.557190 0.527015 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2596(3) 0.4693(3) 0.5913(2) 0.0425(8) Uani 1 1 d . . . . .
H4 H 0.206994 0.496056 0.551027 0.051 Uiso 1 1 calc R . . . .
C5 C 0.2395(3) 0.3924(3) 0.6652(2) 0.0433(9) Uani 1 1 d . . . . .
H5 H 0.173909 0.366270 0.674720 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3169(3) 0.3540(3) 0.72553(19) 0.0359(8) Uani 1 1 d . . . . .
H6 H 0.302247 0.301785 0.775049 0.043 Uiso 1 1 calc R . . . .
C7 C 0.4142(3) 0.3845(2) 0.89051(17) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.4217(3) 0.4668(3) 0.92388(18) 0.0306(7) Uani 1 1 d . . . . .
H8 H 0.484302 0.497528 0.900196 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3388(3) 0.5041(3) 0.9912(2) 0.0412(8) Uani 1 1 d . . . . .
H9 H 0.346167 0.559271 1.011651 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2458(3) 0.4594(3) 1.02776(19) 0.0408(8) Uani 1 1 d . . . . .
H10 H 0.189654 0.484642 1.072570 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2368(3) 0.3766(3) 0.99713(19) 0.0385(8) Uani 1 1 d . . . . .
H11 H 0.174256 0.345959 1.021562 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3202(3) 0.3388(3) 0.93028(18) 0.0305(7) Uani 1 1 d . . . . .
H12 H 0.313731 0.281763 0.911316 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5989(3) 0.1699(2) 0.81912(17) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.6628(3) 0.1140(3) 0.7548(2) 0.0337(7) Uani 1 1 d . . . . .
H14 H 0.663684 0.162950 0.701640 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7250(3) -0.0116(3) 0.7672(2) 0.0411(8) Uani 1 1 d . . . . .
H15 H 0.768417 -0.045965 0.723156 0.049 Uiso 1 1 calc R . . . .
C16 C 0.7218(3) -0.0855(3) 0.8459(2) 0.0438(9) Uani 1 1 d . . . . .
H16 H 0.760570 -0.169969 0.854627 0.053 Uiso 1 1 calc R . . . .
C17 C 0.6611(3) -0.0338(3) 0.9113(2) 0.0422(8) Uani 1 1 d . . . . .
H17 H 0.660262 -0.083199 0.964273 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6012(3) 0.0925(3) 0.89740(19) 0.0331(7) Uani 1 1 d . . . . .
H18 H 0.561297 0.126438 0.941887 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8069(3) 0.5221(3) 0.68959(18) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.7463(3) 0.6213(3) 0.7254(2) 0.0344(7) Uani 1 1 d . . . . .
H20 H 0.696965 0.612997 0.776124 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7578(3) 0.7311(3) 0.6875(2) 0.0452(9) Uani 1 1 d . . . . .
H21 H 0.715268 0.795938 0.712033 0.054 Uiso 1 1 calc R . . . .
C22 C 0.8328(3) 0.7439(3) 0.6128(2) 0.0482(9) Uani 1 1 d . . . . .
H22 H 0.841400 0.817266 0.587126 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8944(3) 0.6484(3) 0.5768(2) 0.0464(9) Uani 1 1 d . . . . .
H23 H 0.944951 0.657008 0.526631 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8820(3) 0.5388(3) 0.6148(2) 0.0361(8) Uani 1 1 d . . . . .
H24 H 0.924944 0.474729 0.589559 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8693(3) 0.2684(2) 0.67669(17) 0.0246(6) Uani 1 1 d . . . . .
C26 C 0.9763(3) 0.1604(3) 0.6976(2) 0.0418(8) Uani 1 1 d . . . . .
H26 H 1.009548 0.142604 0.745446 0.050 Uiso 1 1 calc R . . . .
C27 C 1.0346(3) 0.0785(3) 0.6491(2) 0.0510(10) Uani 1 1 d . . . . .
H27 H 1.105103 0.006280 0.665299 0.061 Uiso 1 1 calc R . . . .
C28 C 0.9893(3) 0.1032(3) 0.5773(2) 0.0416(8) Uani 1 1 d . . . . .
H28 H 1.029292 0.048585 0.544379 0.050 Uiso 1 1 calc R . . . .
C29 C 0.8842(3) 0.2093(3) 0.55449(19) 0.0373(8) Uani 1 1 d . . . . .
H29 H 0.852518 0.227127 0.505991 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8259(3) 0.2894(3) 0.60382(18) 0.0319(7) Uani 1 1 d . . . . .
H30 H 0.754483 0.360660 0.587645 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8691(3) 0.3066(3) 0.83714(18) 0.0266(6) Uani 1 1 d . . . . .
C32 C 0.8375(3) 0.2245(3) 0.9049(2) 0.0387(8) Uani 1 1 d . . . . .
H32 H 0.766779 0.209309 0.905892 0.046 Uiso 1 1 calc R . . . .
C33 C 0.9076(3) 0.1645(3) 0.9707(2) 0.0481(9) Uani 1 1 d . . . . .
H33 H 0.883957 0.109797 1.014723 0.058 Uiso 1 1 calc R . . . .
C34 C 1.0117(3) 0.1853(4) 0.9714(2) 0.0516(10) Uani 1 1 d . . . . .
H34 H 1.060010 0.144205 1.015104 0.062 Uiso 1 1 calc R . . . .
C35 C 1.0435(3) 0.2681(4) 0.9062(2) 0.0532(10) Uani 1 1 d . . . . .
H35 H 1.112591 0.284679 0.906641 0.064 Uiso 1 1 calc R . . . .
C36 C 0.9740(3) 0.3272(3) 0.8399(2) 0.0395(8) Uani 1 1 d . . . . .
H36 H 0.998206 0.381950 0.796178 0.047 Uiso 1 1 calc R . . . .
C37 C 0.1310(4) 0.7724(4) 0.8189(2) 0.0558(9) Uani 1 1 d D U . . .
H37A H 0.065423 0.854659 0.815530 0.067 Uiso 1 1 calc R . . . .
H37B H 0.191686 0.756462 0.854279 0.067 Uiso 1 1 calc R . . . .
C38 C 0.0723(4) 0.6823(4) 0.8507(3) 0.0688(11) Uani 1 1 d D U . . .
H38A H 0.126351 0.609116 0.886719 0.083 Uiso 1 1 calc R . . . .
H38B H -0.011610 0.716376 0.881048 0.083 Uiso 1 1 calc R . . . .
C39 C 0.0606(4) 0.6540(4) 0.7793(3) 0.0703(11) Uani 1 1 d D U . . .
H39A H -0.029002 0.678304 0.774916 0.084 Uiso 1 1 calc R . . . .
H39B H 0.106305 0.567206 0.783041 0.084 Uiso 1 1 calc R . . . .
C40 C 0.1191(4) 0.7255(4) 0.7069(2) 0.0618(10) Uani 1 1 d D U . . .
H40A H 0.172334 0.676249 0.668614 0.074 Uiso 1 1 calc R . . . .
H40B H 0.052628 0.798045 0.678786 0.074 Uiso 1 1 calc R . . . .
C41 C 0.4264(4) 0.8287(3) 0.8843(2) 0.0551(9) Uani 1 1 d D U . . .
H41A H 0.513222 0.798600 0.896866 0.066 Uiso 1 1 calc R . . . .
H41B H 0.382956 0.781790 0.925737 0.066 Uiso 1 1 calc R . . . .
C42 C 0.3552(4) 0.9619(3) 0.8824(2) 0.0594(9) Uani 1 1 d D U . . .
H42A H 0.294901 0.973599 0.931459 0.071 Uiso 0.629(11) 1 calc R . P A 1
H42B H 0.414398 0.998202 0.877542 0.071 Uiso 0.629(11) 1 calc R . P A 1
H42C H 0.267996 0.979349 0.909360 0.071 Uiso 0.371(11) 1 calc R . P A 2
H42D H 0.398477 0.986560 0.909196 0.071 Uiso 0.371(11) 1 calc R . P A 2
C43A C 0.2878(9) 1.0151(6) 0.8103(4) 0.0584(15) Uani 0.629(11) 1 d D U P A 1
H43A H 0.201735 1.017168 0.824991 0.070 Uiso 0.629(11) 1 calc R . P A 1
H43B H 0.281762 1.097666 0.784998 0.070 Uiso 0.629(11) 1 calc R . P A 1
C44A C 0.3637(9) 0.9368(5) 0.7550(4) 0.0617(15) Uani 0.629(11) 1 d D U P A 1
H44A H 0.308571 0.934174 0.723384 0.074 Uiso 0.629(11) 1 calc R . P A 1
H44B H 0.425374 0.966644 0.717611 0.074 Uiso 0.629(11) 1 calc R . P A 1
C45A C 0.5625(9) 0.7510(9) 0.5244(5) 0.0823(17) Uani 0.514(10) 1 d D U P B 1
H45C H 0.566097 0.678995 0.514100 0.099 Uiso 0.514(10) 1 calc R . P B 1
H45D H 0.639560 0.729306 0.547199 0.099 Uiso 0.514(10) 1 calc R . P B 1
C46A C 0.5489(9) 0.8520(8) 0.4471(5) 0.0789(17) Uani 0.514(10) 1 d D U P B 1
H46C H 0.586477 0.905174 0.448621 0.095 Uiso 0.514(10) 1 calc R . P B 1
H46D H 0.589802 0.819403 0.399468 0.095 Uiso 0.514(10) 1 calc R . P B 1
C47A C 0.4124(9) 0.9161(10) 0.4460(6) 0.0854(18) Uani 0.514(10) 1 d D U P B 1
H47C H 0.386118 0.899757 0.404354 0.102 Uiso 0.514(10) 1 calc R . P B 1
H47D H 0.387665 1.003343 0.433901 0.102 Uiso 0.514(10) 1 calc R . P B 1
C48A C 0.3495(8) 0.8719(11) 0.5291(5) 0.0774(18) Uani 0.514(10) 1 d D U P B 1
H48C H 0.287200 0.939981 0.551377 0.093 Uiso 0.514(10) 1 calc R . P B 1
H48D H 0.306617 0.823786 0.526506 0.093 Uiso 0.514(10) 1 calc R . P B 1
C43B C 0.3552(16) 1.0254(9) 0.7952(5) 0.0579(17) Uani 0.371(11) 1 d D U P A 2
H43C H 0.407730 1.071609 0.780265 0.069 Uiso 0.371(11) 1 calc R . P A 2
H43D H 0.268374 1.081420 0.783478 0.069 Uiso 0.371(11) 1 calc R . P A 2
C44B C 0.4079(15) 0.9322(7) 0.7486(6) 0.0617(18) Uani 0.371(11) 1 d D U P A 2
H44C H 0.347725 0.949511 0.712434 0.074 Uiso 0.371(11) 1 calc R . P A 2
H44D H 0.488088 0.931518 0.715786 0.074 Uiso 0.371(11) 1 calc R . P A 2
C45B C 0.5565(9) 0.7878(12) 0.5134(5) 0.0825(18) Uani 0.486(10) 1 d D U P B 2
H45A H 0.620776 0.704465 0.522003 0.099 Uiso 0.486(10) 1 calc R . P B 2
H45B H 0.596532 0.841661 0.509601 0.099 Uiso 0.486(10) 1 calc R . P B 2
C46B C 0.4934(10) 0.8246(11) 0.4376(6) 0.0856(18) Uani 0.486(10) 1 d D U P B 2
H46A H 0.533638 0.869097 0.391369 0.103 Uiso 0.486(10) 1 calc R . P B 2
H46B H 0.501637 0.752925 0.424422 0.103 Uiso 0.486(10) 1 calc R . P B 2
C47B C 0.3614(10) 0.9001(11) 0.4554(6) 0.0783(17) Uani 0.486(10) 1 d D U P B 2
H47A H 0.306767 0.868846 0.445054 0.094 Uiso 0.486(10) 1 calc R . P B 2
H47B H 0.341208 0.982820 0.421662 0.094 Uiso 0.486(10) 1 calc R . P B 2
C48B C 0.3414(9) 0.8976(11) 0.5438(6) 0.0761(18) Uani 0.486(10) 1 d D U P B 2
H48A H 0.332646 0.974133 0.549920 0.091 Uiso 0.486(10) 1 calc R . P B 2
H48B H 0.264578 0.884127 0.571057 0.091 Uiso 0.486(10) 1 calc R . P B 2


_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
K1 O1 2.700(2) . ?
K1 O2 2.680(3) . ?
K1 O3 2.666(3) . ?
K1 N1 2.763(2) . ?
K1 C2 3.393(3) . ?
K1 C8 3.508(3) . ?
K1 C20 3.243(3) . ?
Si1 N1 1.656(2) . ?
Si1 C1 1.904(3) . ?
Si1 C7 1.893(3) . ?
Si1 C13 1.887(3) . ?
Si2 N1 1.655(2) . ?
Si2 C19 1.897(3) . ?
Si2 C25 1.897(3) . ?
Si2 C31 1.894(3) . ?
O1 C37 1.429(4) . ?
O1 C40 1.431(4) . ?
O2 C41 1.415(4) . ?
O2 C44A 1.436(5) . ?
O2 C44B 1.417(7) . ?
O3 C45A 1.397(6) . ?
O3 C48A 1.415(6) . ?
O3 C45B 1.418(6) . ?
O3 C48B 1.422(6) . ?
C1 C2 1.398(4) . ?
C1 C6 1.407(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(4) . ?
C7 C12 1.402(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(4) . ?
C13 C18 1.392(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(4) . ?
C19 C24 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 C30 1.390(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.483(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.462(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.505(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.503(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 C43A 1.457(6) . ?
C42 C43B 1.467(7) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C43A C44A 1.456(6) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.506(7) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.435(7) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.504(7) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C43B C44B 1.473(7) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45B H45A 0.9700 . ?
C45B H45B 0.9700 . ?
C45B C46B 1.516(8) . ?
C46B H46A 0.9700 . ?
C46B H46B 0.9700 . ?
C46B C47B 1.424(8) . ?
C47B H47A 0.9700 . ?
C47B H47B 0.9700 . ?
C47B C48B 1.494(7) . ?
C48B H48A 0.9700 . ?
C48B H48B 0.9700 . ?

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
O1 K1 N1 129.73(8) . . ?
O1 K1 C2 84.61(7) . . ?
O1 K1 C8 87.12(7) . . ?
O1 K1 C20 160.78(8) . . ?
O2 K1 O1 86.42(8) . . ?
O2 K1 N1 124.15(8) . . ?
O2 K1 C2 170.91(8) . . ?
O2 K1 C8 86.30(7) . . ?
O2 K1 C20 75.53(8) . . ?
O3 K1 O1 86.76(8) . . ?
O3 K1 O2 97.35(9) . . ?
O3 K1 N1 121.72(8) . . ?
O3 K1 C2 83.64(9) . . ?
O3 K1 C8 172.66(8) . . ?
O3 K1 C20 89.04(9) . . ?
N1 K1 C2 61.66(7) . . ?
N1 K1 C8 60.12(7) . . ?
N1 K1 C20 67.76(7) . . ?
C2 K1 C8 91.76(7) . . ?
C20 K1 C2 113.55(7) . . ?
C20 K1 C8 98.06(8) . . ?
N1 Si1 C1 109.86(12) . . ?
N1 Si1 C7 110.64(12) . . ?
N1 Si1 C13 118.07(12) . . ?
C7 Si1 C1 106.50(12) . . ?
C13 Si1 C1 104.10(13) . . ?
C13 Si1 C7 106.92(12) . . ?
N1 Si2 C19 109.23(12) . . ?
N1 Si2 C25 114.43(12) . . ?
N1 Si2 C31 115.73(13) . . ?
C25 Si2 C19 106.46(13) . . ?
C31 Si2 C19 105.61(13) . . ?
C31 Si2 C25 104.64(12) . . ?
C37 O1 K1 114.5(2) . . ?
C37 O1 C40 105.8(3) . . ?
C40 O1 K1 125.8(2) . . ?
C41 O2 K1 141.8(2) . . ?
C41 O2 C44A 109.1(4) . . ?
C41 O2 C44B 109.2(6) . . ?
C44A O2 K1 106.4(3) . . ?
C44B O2 K1 109.0(5) . . ?
C45A O3 K1 113.5(4) . . ?
C45A O3 C48A 107.3(7) . . ?
C48A O3 K1 129.7(5) . . ?
C45B O3 K1 127.5(5) . . ?
C45B O3 C48B 107.4(7) . . ?
C48B O3 K1 125.0(5) . . ?
Si1 N1 K1 102.89(10) . . ?
Si2 N1 K1 118.83(11) . . ?
Si2 N1 Si1 138.11(15) . . ?
C2 C1 Si1 120.6(2) . . ?
C2 C1 C6 115.9(3) . . ?
C6 C1 Si1 123.5(2) . . ?
K1 C2 H2 53.5 . . ?
C1 C2 K1 90.61(18) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 K1 124.4(2) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 Si1 120.6(2) . . ?
C8 C7 C12 116.2(3) . . ?
C12 C7 Si1 123.2(2) . . ?
K1 C8 H8 50.9 . . ?
C7 C8 K1 91.22(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 K1 126.0(2) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 Si1 118.9(2) . . ?
C18 C13 Si1 124.6(2) . . ?
C18 C13 C14 116.4(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C20 C19 Si2 118.5(2) . . ?
C24 C19 Si2 125.0(2) . . ?
C24 C19 C20 116.5(3) . . ?
K1 C20 H20 62.6 . . ?
C19 C20 K1 96.27(18) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 K1 109.8(2) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.7(3) . . ?
C23 C24 H24 119.1 . . ?
C26 C25 Si2 123.5(2) . . ?
C30 C25 Si2 120.6(2) . . ?
C30 C25 C26 115.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 118.6 . . ?
C29 C30 C25 122.9(3) . . ?
C29 C30 H30 118.6 . . ?
C32 C31 Si2 121.2(2) . . ?
C36 C31 Si2 122.6(2) . . ?
C36 C31 C32 116.2(3) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
O1 C37 H37A 110.6 . . ?
O1 C37 H37B 110.6 . . ?
O1 C37 C38 105.7(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C37 106.2(3) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C38 C39 C40 105.5(3) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
O1 C40 C39 105.6(3) . . ?
O1 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
O2 C41 H41A 110.3 . . ?
O2 C41 H41B 110.3 . . ?
O2 C41 C42 106.9(3) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C41 C42 H42C 110.8 . . ?
C41 C42 H42D 110.8 . . ?
H42A C42 H42B 108.9 . . ?
H42C C42 H42D 108.8 . . ?
C43A C42 C41 104.3(4) . . ?
C43A C42 H42A 110.9 . . ?
C43A C42 H42B 110.9 . . ?
C43B C42 C41 104.9(5) . . ?
C43B C42 H42C 110.8 . . ?
C43B C42 H42D 110.8 . . ?
C42 C43A H43A 110.6 . . ?
C42 C43A H43B 110.6 . . ?
H43A C43A H43B 108.7 . . ?
C44A C43A C42 105.8(5) . . ?
C44A C43A H43A 110.6 . . ?
C44A C43A H43B 110.6 . . ?
O2 C44A C43A 106.0(5) . . ?
O2 C44A H44A 110.5 . . ?
O2 C44A H44B 110.5 . . ?
C43A C44A H44A 110.5 . . ?
C43A C44A H44B 110.5 . . ?
H44A C44A H44B 108.7 . . ?
O3 C45A H45C 110.9 . . ?
O3 C45A H45D 110.9 . . ?
O3 C45A C46A 104.3(6) . . ?
H45C C45A H45D 108.9 . . ?
C46A C45A H45C 110.9 . . ?
C46A C45A H45D 110.9 . . ?
C45A C46A H46C 111.0 . . ?
C45A C46A H46D 111.0 . . ?
H46C C46A H46D 109.0 . . ?
C47A C46A C45A 103.6(8) . . ?
C47A C46A H46C 111.0 . . ?
C47A C46A H46D 111.0 . . ?
C46A C47A H47C 110.2 . . ?
C46A C47A H47D 110.2 . . ?
C46A C47A C48A 107.5(7) . . ?
H47C C47A H47D 108.5 . . ?
C48A C47A H47C 110.2 . . ?
C48A C47A H47D 110.2 . . ?
O3 C48A C47A 104.3(7) . . ?
O3 C48A H48C 110.9 . . ?
O3 C48A H48D 110.9 . . ?
C47A C48A H48C 110.9 . . ?
C47A C48A H48D 110.9 . . ?
H48C C48A H48D 108.9 . . ?
C42 C43B H43C 110.2 . . ?
C42 C43B H43D 110.2 . . ?
C42 C43B C44B 107.6(7) . . ?
H43C C43B H43D 108.5 . . ?
C44B C43B H43C 110.2 . . ?
C44B C43B H43D 110.2 . . ?
O2 C44B C43B 107.4(8) . . ?
O2 C44B H44C 110.2 . . ?
O2 C44B H44D 110.2 . . ?
C43B C44B H44C 110.2 . . ?
C43B C44B H44D 110.2 . . ?
H44C C44B H44D 108.5 . . ?
O3 C45B H45A 111.1 . . ?
O3 C45B H45B 111.1 . . ?
O3 C45B C46B 103.3(7) . . ?
H45A C45B H45B 109.1 . . ?
C46B C45B H45A 111.1 . . ?
C46B C45B H45B 111.1 . . ?
C45B C46B H46A 110.4 . . ?
C45B C46B H46B 110.4 . . ?
H46A C46B H46B 108.6 . . ?
C47B C46B C45B 106.8(8) . . ?
C47B C46B H46A 110.4 . . ?
C47B C46B H46B 110.4 . . ?
C46B C47B H47A 110.5 . . ?
C46B C47B H47B 110.5 . . ?
C46B C47B C48B 106.3(8) . . ?
H47A C47B H47B 108.7 . . ?
C48B C47B H47A 110.5 . . ?
C48B C47B H47B 110.5 . . ?
O3 C48B C47B 105.7(6) . . ?
O3 C48B H48A 110.6 . . ?
O3 C48B H48B 110.6 . . ?
C47B C48B H48A 110.6 . . ?
C47B C48B H48B 110.6 . . ?
H48A C48B H48B 108.7 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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 1825650'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm232
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 10s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   1/9/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18
_refine_special_details          
;
Positional disorder was located at C26-C27 of the THF ring. This was modelled 
as two components and refined competetively, converging at a ratio of 
0.60(1):0.40(1). Equivalent C-C and C-O bond lengths were restrained to be 
approximately equal (SADI). Global enhanced rigid bond restraints (RIGU) were 
applied. 

Additionally a badly disordered solvent channel was identified in the lattice,
in a void relatively distant from the metal coordination sphere. This could not
be modelled sensibly as any chemical moiety, so it was removed using SQUEEZE 
(Platon). The resulting solvent void accounts for approximately one and a half 
molecules of hexane (the solvent of crystallisation) in terms of electron 
density.
;
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H68 Mg N2 O Si4'
_chemical_formula_sum            'C28 H68 Mg N2 O Si4'
_chemical_formula_weight         585.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         MgN2Si4C50H60
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'
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                   10.0810(5)
_cell_length_b                   14.7993(8)
_cell_length_c                   15.5138(8)
_cell_angle_alpha                115.021(5)
_cell_angle_beta                 90.373(4)
_cell_angle_gamma                93.593(4)
_cell_volume                     2091.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      28.1370
_cell_measurement_theta_min      3.0360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 1 3 0.1479
-1 -15 -6 0.1100
-1 -1 20 0.1047
-4 12 -21 0.0377
7 -17 14 0.0697
11 12 -11 0.0809
-11 5 11 0.1498
-2 18 3 0.1982
8 -6 18 0.0411
-7 -1 18 0.1171
1 -21 10 0.0804

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.126
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.9997 1.0003 2.9998 0.6158 -0.5769 -0.5267
-0.9999 -14.9998 -5.9997 0.3572 -0.3593 0.8288
-1.0003 -1.0000 19.9993 -0.6187 -0.4374 -0.6350
-3.9996 12.0000 -20.9994 0.8362 0.5753 0.0455
6.9996 -17.0000 13.9997 -0.7203 -0.4717 0.4853
10.9999 11.9996 -10.9996 -0.2784 0.9801 0.1321
-10.9999 5.0002 10.9995 0.1625 -0.4919 -0.8811
-2.0000 17.9998 2.9997 -0.1209 0.3829 -0.9457
7.9995 -6.0002 17.9995 -0.9824 -0.1903 -0.1021
-7.0001 -0.9999 17.9993 -0.2406 -0.6363 -0.7348
0.9998 -20.9998 9.9998 -0.2472 -0.7485 0.6269

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  43.00   1.00   10.00    --   21.65 -57.00   0.00   42
  2  ω     38.00  64.00   1.00   10.00    --   21.65 -99.00  30.00   26
  3  ω      9.00  76.00   1.00   10.00    --   21.65  37.00-120.00   67
  4  ω      2.00  94.00   1.00   10.00    --   21.65  77.00 -30.00   92
  5  ω     -8.00  82.00   1.00   10.00    --   21.65  77.00-120.00   90
  6  ω    -50.00  47.00   1.00   10.00    --   21.65 -77.00 120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0517311000
_diffrn_orient_matrix_UB_12      -0.0068184000
_diffrn_orient_matrix_UB_13      -0.0338641000
_diffrn_orient_matrix_UB_21      0.0393047000
_diffrn_orient_matrix_UB_22      0.0287187000
_diffrn_orient_matrix_UB_23      -0.0184694000
_diffrn_orient_matrix_UB_31      0.0274950000
_diffrn_orient_matrix_UB_32      -0.0440569000
_diffrn_orient_matrix_UB_33      -0.0325800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6135
_reflns_number_total             7652
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    ?
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.009
_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)+(0.0384P)²+0.5051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1014
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C26A \\sim C27B-C26B
 with sigma of 0.02
 C26A-C25 \\sim C26B-C25 \\sim C28-C27B \\sim C28-C27A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H25C)=Sof(H25D)=Sof(H28C)=Sof(H28D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=
 Sof(C27B)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(H28A)=Sof(H28B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25(H25C,H25D), C28(H28A,H28B), C28(H28C,H28D), C26A(H26A,
 H26B), C27A(H27A,H27B), C26B(H26C,H26D), C27B(H27C,H27D)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.32465(5) 0.14134(4) 0.71841(4) 0.02409(13) Uani 1 1 d . U . . .
Si2 Si 0.08974(5) 0.25738(4) 0.82876(4) 0.02580(14) Uani 1 1 d . U . . .
Si3 Si 0.46745(5) 0.51467(4) 0.81748(4) 0.02450(13) Uani 1 1 d . U . . .
Si4 Si 0.20853(5) 0.54314(4) 0.72596(4) 0.02570(14) Uani 1 1 d . U . . .
Mg1 Mg 0.26436(6) 0.33061(5) 0.69611(4) 0.02425(16) Uani 1 1 d . U . . .
O1 O 0.25120(13) 0.26763(10) 0.55125(9) 0.0305(3) Uani 1 1 d . U . . .
N1 N 0.20630(15) 0.22626(11) 0.74228(10) 0.0220(3) Uani 1 1 d . U . . .
N2 N 0.33146(15) 0.47480(11) 0.73994(10) 0.0224(3) Uani 1 1 d . U . . .
C1 C 0.2681(2) 0.00281(14) 0.64915(14) 0.0321(5) Uani 1 1 d . U . . .
C2 C 0.1904(2) -0.03729(15) 0.71218(16) 0.0400(5) Uani 1 1 d . U . . .
H2A H 0.247745 -0.033305 0.763513 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.159045 -0.105671 0.674807 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.116030 0.002075 0.737574 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.3900(3) -0.05929(16) 0.61522(17) 0.0493(6) Uani 1 1 d . U . . .
H3A H 0.440897 -0.036599 0.575154 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.360848 -0.128532 0.579997 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.444225 -0.051422 0.669379 0.074 Uiso 1 1 calc GR . . . .
C4 C 0.1803(3) -0.01526(17) 0.56171(16) 0.0491(6) Uani 1 1 d . U . . .
H4A H 0.104174 0.023478 0.581340 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.151527 -0.084942 0.529768 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.230298 0.004333 0.519150 0.074 Uiso 1 1 calc GR . . . .
C5 C 0.4224(2) 0.14904(16) 0.82523(14) 0.0349(5) Uani 1 1 d . U . . .
H5A H 0.454854 0.217101 0.862982 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.496200 0.107886 0.804586 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.366134 0.126078 0.862649 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.4506(2) 0.16703(16) 0.64021(14) 0.0334(5) Uani 1 1 d . U . . .
H6A H 0.415157 0.140124 0.575962 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.530905 0.136117 0.641951 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.469731 0.237875 0.663029 0.050 Uiso 1 1 calc GR . . . .
C7 C -0.0904(2) 0.21241(15) 0.78250(15) 0.0336(5) Uani 1 1 d . U . . .
C8 C -0.1174(2) 0.09910(17) 0.74453(19) 0.0538(7) Uani 1 1 d . U . . .
H8A H -0.062252 0.066509 0.691527 0.081 Uiso 1 1 calc GR . . . .
H8B H -0.209236 0.081082 0.724292 0.081 Uiso 1 1 calc GR . . . .
H8C H -0.097615 0.078575 0.793918 0.081 Uiso 1 1 calc GR . . . .
C9 C -0.1871(2) 0.26137(19) 0.86304(17) 0.0510(6) Uani 1 1 d . U . . .
H9A H -0.170805 0.241253 0.913206 0.076 Uiso 1 1 calc GR . . . .
H9B H -0.277000 0.240543 0.838611 0.076 Uiso 1 1 calc GR . . . .
H9C H -0.173767 0.332787 0.887475 0.076 Uiso 1 1 calc GR . . . .
C10 C -0.1233(2) 0.24148(19) 0.70137(16) 0.0458(6) Uani 1 1 d . U . . .
H10A H -0.112410 0.312850 0.724209 0.069 Uiso 1 1 calc GR . . . .
H10B H -0.213555 0.218759 0.678868 0.069 Uiso 1 1 calc GR . . . .
H10C H -0.064440 0.211029 0.650215 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.1220(2) 0.21467(17) 0.92439(14) 0.0402(5) Uani 1 1 d . U . . .
H11A H 0.120809 0.143037 0.896667 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.054327 0.236343 0.970589 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.207451 0.242775 0.954860 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.0897(2) 0.39770(15) 0.89168(15) 0.0369(5) Uani 1 1 d . U . . .
H12A H 0.179374 0.426075 0.909942 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.037745 0.415848 0.947418 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.052092 0.422672 0.849746 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.6355(2) 0.51998(15) 0.76183(14) 0.0314(5) Uani 1 1 d . U . . .
C14 C 0.6492(2) 0.42330(17) 0.67195(14) 0.0406(6) Uani 1 1 d . U . . .
H14A H 0.643033 0.367358 0.688124 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.733804 0.426621 0.645009 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.579305 0.415371 0.626446 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.7499(2) 0.52977(18) 0.83272(16) 0.0461(6) Uani 1 1 d . U . . .
H15A H 0.741766 0.588536 0.890784 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.833644 0.534970 0.805500 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.745242 0.471882 0.845928 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.6565(2) 0.60735(19) 0.7342(2) 0.0567(7) Uani 1 1 d . U . . .
H16A H 0.590714 0.600557 0.686396 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.743597 0.607276 0.709547 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.648311 0.669085 0.789266 0.085 Uiso 1 1 calc GR . . . .
C17 C 0.4855(2) 0.42197(15) 0.86935(14) 0.0322(5) Uani 1 1 d . U . . .
H17A H 0.402487 0.411184 0.894749 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.553153 0.447471 0.919291 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.510029 0.359876 0.820528 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.4551(2) 0.64017(15) 0.92018(14) 0.0364(5) Uani 1 1 d . U . . .
H18A H 0.442658 0.689424 0.896394 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.535387 0.658147 0.959096 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.380838 0.637038 0.957515 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.2512(2) 0.62302(15) 0.65849(14) 0.0352(5) Uani 1 1 d . U . . .
C20 C 0.3283(3) 0.56495(18) 0.56902(16) 0.0513(7) Uani 1 1 d . U . . .
H20A H 0.406979 0.542515 0.586646 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.352841 0.607767 0.538544 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.273180 0.508262 0.525920 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.3352(2) 0.71940(16) 0.72183(16) 0.0422(6) Uani 1 1 d . U . . .
H21A H 0.283662 0.760365 0.773944 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.361183 0.755377 0.684945 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.413178 0.702574 0.746101 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.1223(3) 0.65448(19) 0.62765(19) 0.0560(7) Uani 1 1 d . U . . .
H22A H 0.069469 0.595946 0.585362 0.084 Uiso 1 1 calc GR . . . .
H22B H 0.144709 0.696143 0.595601 0.084 Uiso 1 1 calc GR . . . .
H22C H 0.072793 0.690878 0.682824 0.084 Uiso 1 1 calc GR . . . .
C23 C 0.1335(2) 0.62926(15) 0.83939(14) 0.0367(5) Uani 1 1 d . U . . .
H23A H 0.106749 0.592585 0.875478 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.057428 0.656622 0.824531 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.198173 0.682553 0.876095 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.0681(2) 0.45132(16) 0.65220(15) 0.0361(5) Uani 1 1 d . U . . .
H24A H 0.092497 0.420024 0.586915 0.054 Uiso 1 1 calc GR . . . .
H24B H -0.010657 0.486134 0.656734 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.051134 0.401229 0.675531 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.1417(2) 0.19993(16) 0.49198(14) 0.0381(5) Uani 1 1 d D U . . .
H25A H 0.064040 0.235979 0.493457 0.046 Uiso 0.603(11) 1 calc R . P A 1
H25B H 0.117784 0.148048 0.512859 0.046 Uiso 0.603(11) 1 calc R . P A 1
H25C H 0.056677 0.224671 0.516649 0.046 Uiso 0.397(11) 1 calc R . P A 2
H25D H 0.146456 0.133694 0.489700 0.046 Uiso 0.397(11) 1 calc R . P A 2
C28 C 0.3500(2) 0.28501(17) 0.48980(14) 0.0372(5) Uani 1 1 d D U . . .
H28A H 0.428206 0.248919 0.486616 0.045 Uiso 0.603(11) 1 calc R . P A 1
H28B H 0.376615 0.355659 0.512684 0.045 Uiso 0.603(11) 1 calc R . P A 1
H28C H 0.439087 0.277613 0.508667 0.045 Uiso 0.397(11) 1 calc R . P A 2
H28D H 0.346248 0.351475 0.492457 0.045 Uiso 0.397(11) 1 calc R . P A 2
C26A C 0.1968(8) 0.1565(5) 0.3943(3) 0.0470(17) Uani 0.603(11) 1 d D U P A 1
H26A H 0.126566 0.133008 0.345220 0.056 Uiso 0.603(11) 1 calc R . P A 1
H26B H 0.251935 0.102093 0.385642 0.056 Uiso 0.603(11) 1 calc R . P A 1
C27A C 0.2783(8) 0.2459(5) 0.3945(4) 0.0476(18) Uani 0.603(11) 1 d D U P A 1
H27A H 0.339898 0.226308 0.343057 0.057 Uiso 0.603(11) 1 calc R . P A 1
H27B H 0.222099 0.294746 0.390098 0.057 Uiso 0.603(11) 1 calc R . P A 1
C26B C 0.1594(7) 0.1973(8) 0.3927(5) 0.041(2) Uani 0.397(11) 1 d D U P A 2
H26C H 0.119364 0.135725 0.343151 0.049 Uiso 0.397(11) 1 calc R . P A 2
H26D H 0.121932 0.253825 0.387788 0.049 Uiso 0.397(11) 1 calc R . P A 2
C27B C 0.3101(8) 0.2034(8) 0.3880(6) 0.041(2) Uani 0.397(11) 1 d D U P A 2
H27C H 0.339221 0.224052 0.339197 0.050 Uiso 0.397(11) 1 calc R . P A 2
H27D H 0.345846 0.140097 0.376653 0.050 Uiso 0.397(11) 1 calc R . P A 2


_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 1.7146(15) . ?
Si1 C1 1.914(2) . ?
Si1 C5 1.880(2) . ?
Si1 C6 1.892(2) . ?
Si2 N1 1.7200(16) . ?
Si2 C7 1.919(2) . ?
Si2 C11 1.876(2) . ?
Si2 C12 1.884(2) . ?
Si3 N2 1.7179(16) . ?
Si3 C13 1.918(2) . ?
Si3 C17 1.878(2) . ?
Si3 C18 1.879(2) . ?
Si4 N2 1.7160(15) . ?
Si4 C19 1.915(2) . ?
Si4 C23 1.880(2) . ?
Si4 C24 1.893(2) . ?
Mg1 O1 2.0361(14) . ?
Mg1 N1 2.0170(16) . ?
Mg1 N2 2.0147(16) . ?
O1 C25 1.461(2) . ?
O1 C28 1.468(2) . ?
C1 C2 1.537(3) . ?
C1 C3 1.541(3) . ?
C1 C4 1.530(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.529(3) . ?
C7 C9 1.541(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.533(3) . ?
C13 C15 1.545(3) . ?
C13 C16 1.529(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.535(3) . ?
C19 C21 1.539(3) . ?
C19 C22 1.546(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 C26A 1.500(5) . ?
C25 C26B 1.536(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C27A 1.500(6) . ?
C28 C27B 1.559(8) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A C27A 1.511(7) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C27B 1.521(10) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?

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 C1 117.52(9) . . ?
N1 Si1 C5 115.27(8) . . ?
N1 Si1 C6 107.69(8) . . ?
C5 Si1 C1 105.20(9) . . ?
C5 Si1 C6 105.69(10) . . ?
C6 Si1 C1 104.37(9) . . ?
N1 Si2 C7 115.01(8) . . ?
N1 Si2 C11 114.52(9) . . ?
N1 Si2 C12 109.05(9) . . ?
C11 Si2 C7 106.93(10) . . ?
C11 Si2 C12 105.60(10) . . ?
C12 Si2 C7 104.90(10) . . ?
N2 Si3 C13 115.73(8) . . ?
N2 Si3 C17 108.20(9) . . ?
N2 Si3 C18 114.34(9) . . ?
C17 Si3 C13 104.23(9) . . ?
C17 Si3 C18 106.96(9) . . ?
C18 Si3 C13 106.61(10) . . ?
N2 Si4 C19 117.20(9) . . ?
N2 Si4 C23 115.10(9) . . ?
N2 Si4 C24 107.31(9) . . ?
C23 Si4 C19 105.54(9) . . ?
C23 Si4 C24 106.12(10) . . ?
C24 Si4 C19 104.57(10) . . ?
N1 Mg1 O1 108.94(6) . . ?
N2 Mg1 O1 107.64(6) . . ?
N2 Mg1 N1 143.43(7) . . ?
C25 O1 Mg1 125.84(12) . . ?
C25 O1 C28 109.17(14) . . ?
C28 O1 Mg1 124.98(12) . . ?
Si1 N1 Si2 128.42(9) . . ?
Si1 N1 Mg1 109.92(8) . . ?
Si2 N1 Mg1 117.24(8) . . ?
Si3 N2 Mg1 116.22(8) . . ?
Si4 N2 Si3 128.94(9) . . ?
Si4 N2 Mg1 110.42(8) . . ?
C2 C1 Si1 111.26(13) . . ?
C2 C1 C3 107.02(17) . . ?
C3 C1 Si1 109.94(15) . . ?
C4 C1 Si1 111.59(14) . . ?
C4 C1 C2 108.67(19) . . ?
C4 C1 C3 108.20(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 113.04(15) . . ?
C8 C7 C9 107.54(18) . . ?
C8 C7 C10 107.53(19) . . ?
C9 C7 Si2 110.08(15) . . ?
C10 C7 Si2 110.17(15) . . ?
C10 C7 C9 108.33(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Si3 110.22(14) . . ?
C14 C13 C15 107.67(17) . . ?
C15 C13 Si3 109.81(14) . . ?
C16 C13 Si3 113.82(15) . . ?
C16 C13 C14 107.63(18) . . ?
C16 C13 C15 107.47(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si4 111.12(14) . . ?
C20 C19 C21 108.72(19) . . ?
C20 C19 C22 108.37(19) . . ?
C21 C19 Si4 111.16(14) . . ?
C21 C19 C22 107.33(18) . . ?
C22 C19 Si4 110.02(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 111.0 . . ?
O1 C25 H25B 111.0 . . ?
O1 C25 H25C 110.7 . . ?
O1 C25 H25D 110.7 . . ?
O1 C25 C26A 103.6(3) . . ?
O1 C25 C26B 105.2(4) . . ?
H25A C25 H25B 109.0 . . ?
H25C C25 H25D 108.8 . . ?
C26A C25 H25A 111.0 . . ?
C26A C25 H25B 111.0 . . ?
C26B C25 H25C 110.7 . . ?
C26B C25 H25D 110.7 . . ?
O1 C28 H28A 111.0 . . ?
O1 C28 H28B 111.0 . . ?
O1 C28 H28C 110.9 . . ?
O1 C28 H28D 110.9 . . ?
O1 C28 C27A 103.7(3) . . ?
O1 C28 C27B 104.4(4) . . ?
H28A C28 H28B 109.0 . . ?
H28C C28 H28D 108.9 . . ?
C27A C28 H28A 111.0 . . ?
C27A C28 H28B 111.0 . . ?
C27B C28 H28C 110.9 . . ?
C27B C28 H28D 110.9 . . ?
C25 C26A H26A 111.5 . . ?
C25 C26A H26B 111.5 . . ?
C25 C26A C27A 101.3(5) . . ?
H26A C26A H26B 109.3 . . ?
C27A C26A H26A 111.5 . . ?
C27A C26A H26B 111.5 . . ?
C28 C27A C26A 101.2(5) . . ?
C28 C27A H27A 111.5 . . ?
C28 C27A H27B 111.5 . . ?
C26A C27A H27A 111.5 . . ?
C26A C27A H27B 111.5 . . ?
H27A C27A H27B 109.4 . . ?
C25 C26B H26C 111.5 . . ?
C25 C26B H26D 111.5 . . ?
H26C C26B H26D 109.3 . . ?
C27B C26B C25 101.2(6) . . ?
C27B C26B H26C 111.5 . . ?
C27B C26B H26D 111.5 . . ?
C28 C27B H27C 111.6 . . ?
C28 C27B H27D 111.6 . . ?
C26B C27B C28 100.9(6) . . ?
C26B C27B H27C 111.6 . . ?
C26B C27B H27D 111.6 . . ?
H27C C27B H27D 109.4 . . ?

_olex2_exptl_crystal_mounting_method 'From fomlin on a microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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 1825652'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm271
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 15/20s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w and \f scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   21/12/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Mg N2 Si4'
_chemical_formula_sum            'C72 H60 Mg N2 Si4'
_chemical_formula_weight         1089.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.9967(4)
_cell_length_b                   13.9967(4)
_cell_length_c                   14.5303(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2846.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    100.00(1)
_cell_measurement_theta_max      74.5560
_cell_measurement_theta_min      4.3800
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17572
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_min         4.386
_diffrn_ambient_temperature      100.000(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.65 244.65   2.00   20.00    --  112.00  73.87-145.79   71
  2  ω    -98.44  57.56   2.00   15.00    --  -70.00  73.87 -85.79   78
  3  φ    106.63 330.61   2.00   20.00  99.21 113.00  73.87    --   112
  4  φ     59.31 281.29   2.00   20.00 161.47 110.00  73.87    --   111
  5  ω    -31.39  70.61   2.00   15.00    --  -80.00  73.87 174.21   51
  6  ω    -44.29  49.71   2.00   15.00    --  -15.00  73.87 -50.79   47
  7  φ    227.78 311.77   2.00   20.00-135.79 110.00  73.87    --    42
  8  φ      3.70 139.68   2.00   20.00 108.82 110.00  73.87    --    68
  9  φ     32.34 102.27   2.00   15.00 -34.23 -14.50  73.87    --    35
 10  ω    160.80 232.80   2.00   20.00    --  113.00  73.87 174.21   36
 11  ω    124.35 210.35   2.00   20.00    --  100.00  73.87  89.21   43
 12  ω    143.98 213.98   2.00   20.00    --  110.00  73.87  34.21   35
 13  ω    174.71 246.71   2.00   20.00    --   90.00  73.87  -0.79   36
 14  φ    162.43 258.42   2.00   20.00 143.19 110.00  73.87    --    48
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346747000
_diffrn_orient_matrix_UB_12      0.0634550000
_diffrn_orient_matrix_UB_13      0.0797931000
_diffrn_orient_matrix_UB_21      0.0668909000
_diffrn_orient_matrix_UB_22      0.0535500000
_diffrn_orient_matrix_UB_23      -0.0665186000
_diffrn_orient_matrix_UB_31      -0.0803344000
_diffrn_orient_matrix_UB_32      0.0722642000
_diffrn_orient_matrix_UB_33      -0.0208278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2450
_reflns_number_total             2604
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.064
_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)+(0.0463P)²+0.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.41748(4) 0.57362(4) 0.31108(4) 0.01947(17) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.500000 0.500000 0.0296(4) Uani 1 4 d S T P . .
N1 N 0.500000 0.500000 0.3609(2) 0.0214(6) Uani 1 2 d S T P . .
C1 C 0.33609(17) 0.60957(18) 0.40895(16) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.29602(18) 0.53727(18) 0.46382(17) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.313183 0.472630 0.452671 0.029 Uiso 1 1 calc R . . . .
C3 C 0.23184(18) 0.5581(2) 0.53405(18) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.205813 0.507981 0.570339 0.033 Uiso 1 1 calc R . . . .
C4 C 0.20580(19) 0.6523(2) 0.55110(18) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.161741 0.666871 0.598822 0.034 Uiso 1 1 calc R . . . .
C5 C 0.24444(18) 0.72461(19) 0.49817(19) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.227260 0.789121 0.509973 0.033 Uiso 1 1 calc R . . . .
C6 C 0.30843(18) 0.70357(18) 0.42759(17) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.333770 0.754108 0.391414 0.027 Uiso 1 1 calc R . . . .
C7 C 0.46751(18) 0.68351(17) 0.25306(17) 0.0219(5) Uani 1 1 d . . . . .
C8 C 0.40606(18) 0.74632(18) 0.20707(17) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.339558 0.732830 0.205550 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4399(2) 0.82762(18) 0.16377(18) 0.0289(6) Uani 1 1 d . . . . .
H9 H 0.396727 0.869494 0.133506 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5372(2) 0.84804(19) 0.16452(19) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.560757 0.903933 0.135170 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5995(2) 0.7859(2) 0.20859(19) 0.0316(6) Uani 1 1 d . . . . .
H11 H 0.666098 0.798911 0.208986 0.038 Uiso 1 1 calc R . . . .
C12 C 0.56453(19) 0.70491(19) 0.25208(18) 0.0259(5) Uani 1 1 d . . . . .
H12 H 0.607981 0.662984 0.281950 0.031 Uiso 1 1 calc R . . . .
C13 C 0.33572(18) 0.52250(17) 0.21915(17) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.24323(19) 0.49047(19) 0.23836(17) 0.0252(5) Uani 1 1 d . . . . .
H14 H 0.222006 0.488941 0.300440 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1813(2) 0.46074(19) 0.16895(19) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.118734 0.439621 0.183886 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2113(2) 0.46203(19) 0.07829(19) 0.0295(6) Uani 1 1 d . . . . .
H16 H 0.169341 0.441519 0.030820 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3026(2) 0.49334(19) 0.05676(17) 0.0284(5) Uani 1 1 d . . . . .
H17 H 0.323342 0.494398 -0.005492 0.034 Uiso 1 1 calc R . . . .
C18 C 0.36365(19) 0.52310(18) 0.12630(18) 0.0252(5) Uani 1 1 d . . . . .
H18 H 0.426010 0.544452 0.110708 0.030 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 1.7085(13) . ?
Si1 C1 1.890(2) . ?
Si1 C7 1.889(3) . ?
Si1 C13 1.899(3) . ?
Mg1 Mg1 0.0000 4_656 ?
Mg1 Mg1 0.0000 2_665 ?
Mg1 Mg1 0.0000 3_566 ?
Mg1 N1 2.022(3) . ?
Mg1 N1 2.022(3) 3_566 ?
C1 C2 1.405(4) . ?
C1 C6 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(4) . ?
C7 C12 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(4) . ?
C13 C18 1.405(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 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 C1 104.45(11) . . ?
N1 Si1 C7 115.43(9) . . ?
N1 Si1 C13 118.55(10) . . ?
C1 Si1 C13 105.45(11) . . ?
C7 Si1 C1 110.03(11) . . ?
C7 Si1 C13 102.49(11) . . ?
Si1 Mg1 Si1 139.352(15) 3_566 2_665 ?
Si1 Mg1 Si1 58.84(2) 3_566 4_656 ?
Si1 Mg1 Si1 139.352(15) 2_665 4_656 ?
Mg1 Mg1 Si1 0(10) 4_656 2_665 ?
Mg1 Mg1 Si1 0(10) 2_665 4_656 ?
Mg1 Mg1 Si1 0(10) 2_665 3_566 ?
Mg1 Mg1 Si1 0(10) 4_656 4_656 ?
Mg1 Mg1 Si1 0(10) 3_566 3_566 ?
Mg1 Mg1 Si1 0(10) 3_566 4_656 ?
Mg1 Mg1 Si1 0(10) 4_656 3_566 ?
Mg1 Mg1 Si1 0(10) 2_665 2_665 ?
Mg1 Mg1 Si1 0(10) 3_566 2_665 ?
Mg1 Mg1 Mg1 0.0 4_656 2_665 ?
Mg1 Mg1 Mg1 0.0 4_656 3_566 ?
Mg1 Mg1 Mg1 0.0 3_566 2_665 ?
Mg1 Mg1 N1 0(10) 3_566 3_566 ?
Mg1 Mg1 N1 0(10) 3_566 . ?
Mg1 Mg1 N1 0(10) 2_665 . ?
Mg1 Mg1 N1 0(10) 4_656 3_566 ?
Mg1 Mg1 N1 0(10) 4_656 . ?
Mg1 Mg1 N1 0(10) 2_665 3_566 ?
N1 Mg1 Si1 29.419(12) 3_566 3_566 ?
N1 Mg1 Si1 29.419(11) . 2_665 ?
N1 Mg1 Si1 29.419(12) 3_566 4_656 ?
N1 Mg1 Si1 150.581(12) 3_566 2_665 ?
N1 Mg1 Si1 150.581(12) . 3_566 ?
N1 Mg1 Si1 150.581(12) . 4_656 ?
N1 Mg1 N1 180.0 . 3_566 ?
Si1 N1 Si1 129.92(18) . 2_665 ?
Si1 N1 Mg1 115.04(9) 2_665 4_656 ?
Si1 N1 Mg1 115.04(9) 2_665 . ?
Si1 N1 Mg1 115.04(9) . 3_566 ?
Si1 N1 Mg1 115.04(9) 2_665 3_566 ?
Si1 N1 Mg1 115.04(9) . 2_665 ?
Si1 N1 Mg1 115.04(9) 2_665 2_665 ?
Si1 N1 Mg1 115.04(9) . 4_656 ?
Si1 N1 Mg1 115.04(9) . . ?
C2 C1 Si1 118.41(18) . . ?
C6 C1 Si1 124.27(19) . . ?
C6 C1 C2 117.2(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Si1 119.79(19) . . ?
C12 C7 Si1 122.8(2) . . ?
C12 C7 C8 117.4(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 Si1 122.58(19) . . ?
C14 C13 C18 116.8(2) . . ?
C18 C13 Si1 120.38(19) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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 1825653'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm261
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 20s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   18/10/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18
_refine_special_details          
;
Positional disorder was identified at C19 of one of the THF rings. This was 
modelled over two positions and refined competetively, converging at a ratio of 
0.55(2):0.45(2). Equivalent C-C distances on both THF rings were refined to be 
approximately equal (SADI), and similarity restraints (SIMU) were applied to 
O2, C17-C20.
;
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H46 I Mg N O2 Si2'
_chemical_formula_sum            'C20 H46 I Mg N O2 Si2'
_chemical_formula_weight         539.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         MgC20N2Si3H30
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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3956(6)
_cell_length_b                   7.8668(2)
_cell_length_c                   36.2303(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5528.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.0370
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 -30 0.0617
3 -2 -50 0.0469
6 4 -46 0.0459
24 -4 -19 0.0280
25 5 0 0.0492
-16 7 25 0.0591
-26 -4 2 0.0558
-26 2 16 0.0399
20 3 33 0.0341
20 -7 17 0.0223
0 2 50 0.0269
-4 -10 24 0.0505

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9999 -9.0000 -30.0011 0.0540 0.1659 0.9891
3.0001 -2.0000 -50.0016 0.2636 0.7746 0.5769
6.0001 4.0000 -46.0013 0.3082 0.9438 0.0477
24.0001 -3.9999 -19.0004 -0.7028 0.6307 0.3847
25.0000 5.0000 0.0004 -0.6347 0.6167 -0.5060
-16.0001 6.9999 25.0007 0.4900 -0.4857 -0.7106
-26.0000 -4.0000 1.9997 0.6777 -0.6374 0.4126
-26.0001 1.9999 16.0003 0.7328 -0.6800 -0.1898
19.9999 3.0000 33.0013 -0.8094 -0.0482 -0.6072
20.0000 -7.0000 17.0006 -0.9620 -0.0911 0.3340
-0.0001 2.0000 50.0016 -0.3569 -0.7181 -0.5894
-4.0000 -10.0000 24.0005 -0.3593 -0.7393 0.6150

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            16211
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  26.00   0.50   20.00    --  -22.97 -99.00   0.00   90
  2  ω    -69.00  29.00   0.50   20.00    --  -22.97  19.00-180.00  196
  3  ω     37.00 102.00   0.50   20.00    --   23.91 178.00 -60.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0310868000
_diffrn_orient_matrix_UB_12      0.0285008000
_diffrn_orient_matrix_UB_13      -0.0082769000
_diffrn_orient_matrix_UB_21      0.0188409000
_diffrn_orient_matrix_UB_22      0.0291326000
_diffrn_orient_matrix_UB_23      -0.0155265000
_diffrn_orient_matrix_UB_31      -0.0041586000
_diffrn_orient_matrix_UB_32      -0.0804070000
_diffrn_orient_matrix_UB_33      -0.0085708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3809
_reflns_number_total             5051
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+0.8389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0820
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C14 \\sim C19B-C18 \\sim C19A-C18
 with sigma of 0.01
 C16-C15 \\sim C14-C13 \\sim C18-C17 \\sim C20-C19B \\sim C20-C19A
 with sigma of 0.01
 O1-C16 \\sim O1-C13 \\sim O2-C17 \\sim O2-C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim C17 \\sim C18 \\sim C20 \\sim C19A \\sim C19B: within 2A with sigma of
0.008 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H18C)=Sof(H18D)=Sof(H20C)=Sof(H20D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H20A)=Sof(H20B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C18(H18C,H18D), C20(H20A,H20B), C20(H20C,H20D),
 C19A(H19A,H19B), C19B(H19C,H19D)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.65521(2) 0.33524(3) 0.62148(2) 0.03792(11) Uani 1 1 d . U . . .
Si1 Si 0.42612(5) 0.57565(11) 0.66876(3) 0.0227(2) Uani 1 1 d . U . . .
Si2 Si 0.43422(5) 0.47102(10) 0.58712(3) 0.0220(2) Uani 1 1 d . U . . .
Mg1 Mg 0.56631(5) 0.60419(12) 0.62568(3) 0.0221(3) Uani 1 1 d . U . . .
O1 O 0.59675(11) 0.7748(2) 0.58741(7) 0.0267(5) Uani 1 1 d D U . . .
O2 O 0.61876(12) 0.7297(3) 0.66659(7) 0.0305(5) Uani 1 1 d D U . . .
N1 N 0.46321(13) 0.5730(3) 0.62587(8) 0.0201(6) Uani 1 1 d . U . . .
C1 C 0.39833(17) 0.7986(4) 0.68413(11) 0.0270(7) Uani 1 1 d . U . . .
C2 C 0.45910(18) 0.9224(4) 0.68081(11) 0.0354(9) Uani 1 1 d . U . . .
H2A H 0.496066 0.885069 0.696455 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.444592 1.033949 0.688215 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.474685 0.925618 0.655666 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.3750(2) 0.7967(5) 0.72463(11) 0.0450(10) Uani 1 1 d . U . . .
H3A H 0.336035 0.722549 0.727278 0.067 Uiso 1 1 calc GR . . . .
H3B H 0.362370 0.909681 0.732022 0.067 Uiso 1 1 calc GR . . . .
H3C H 0.412088 0.756809 0.739898 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.33928(18) 0.8656(4) 0.66050(11) 0.0352(9) Uani 1 1 d . U . . .
H4A H 0.353624 0.870442 0.635159 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.326741 0.977417 0.668709 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.300295 0.791128 0.662738 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.48964(18) 0.4972(4) 0.70439(11) 0.0361(9) Uani 1 1 d . U . . .
H5A H 0.512836 0.398133 0.695165 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.465521 0.468953 0.726696 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.522855 0.584674 0.709410 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.34904(17) 0.4323(4) 0.67437(11) 0.0334(9) Uani 1 1 d . U . . .
H6A H 0.316029 0.456415 0.655337 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.328374 0.451566 0.698086 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.363421 0.315825 0.672561 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.35749(17) 0.5695(4) 0.56144(11) 0.0276(7) Uani 1 1 d . U . . .
C8 C 0.37226(19) 0.7550(4) 0.55058(12) 0.0393(10) Uani 1 1 d . U . . .
H8A H 0.379482 0.821542 0.572460 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.333718 0.799837 0.537107 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.412805 0.759454 0.535416 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.3447(2) 0.4685(5) 0.52530(11) 0.0433(10) Uani 1 1 d . U . . .
H9A H 0.384544 0.476909 0.509687 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.305400 0.514874 0.512715 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.336225 0.351339 0.531129 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.29025(17) 0.5639(4) 0.58353(11) 0.0327(9) Uani 1 1 d . U . . .
H10A H 0.278923 0.447923 0.589149 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.253800 0.613636 0.569232 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.295869 0.626502 0.606073 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.50584(17) 0.4647(4) 0.55189(10) 0.0308(8) Uani 1 1 d . U . . .
H11A H 0.516568 0.578340 0.544118 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.491369 0.398965 0.530953 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.546026 0.413610 0.562670 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.41239(19) 0.2410(4) 0.59533(12) 0.0354(9) Uani 1 1 d . U . . .
H12A H 0.412079 0.181379 0.572208 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.367710 0.233000 0.606595 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.446243 0.191294 0.611363 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.66119(17) 0.7670(4) 0.56672(11) 0.0360(9) Uani 1 1 d D U . . .
H13A H 0.662609 0.665846 0.551416 0.043 Uiso 1 1 calc R . . . .
H13B H 0.700380 0.765355 0.583343 0.043 Uiso 1 1 calc R . . . .
C14 C 0.6621(2) 0.9247(5) 0.54323(13) 0.0549(11) Uani 1 1 d D U . . .
H14A H 0.685632 0.904629 0.520014 0.066 Uiso 1 1 calc R . . . .
H14B H 0.684338 1.018254 0.555982 0.066 Uiso 1 1 calc R . . . .
C15 C 0.5861(2) 0.9605(5) 0.53712(12) 0.0565(11) Uani 1 1 d D U . . .
H15A H 0.578313 1.078887 0.530905 0.068 Uiso 1 1 calc R . . . .
H15B H 0.567295 0.889080 0.517768 0.068 Uiso 1 1 calc R . . . .
C16 C 0.55580(18) 0.9170(4) 0.57406(11) 0.0350(9) Uani 1 1 d D U . . .
H16A H 0.559059 1.012880 0.590801 0.042 Uiso 1 1 calc R . . . .
H16B H 0.507743 0.884797 0.571606 0.042 Uiso 1 1 calc R . . . .
C17 C 0.63750(19) 0.9084(4) 0.66465(11) 0.0359(8) Uani 1 1 d D U . . .
H17A H 0.599328 0.976167 0.655575 0.043 Uiso 1 1 calc R . . . .
H17B H 0.676963 0.925043 0.648600 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6549(2) 0.9548(5) 0.70405(12) 0.0521(10) Uani 1 1 d D U . . .
H18A H 0.617208 1.016796 0.715387 0.063 Uiso 0.55(2) 1 calc R . P A 1
H18B H 0.696126 1.024389 0.704988 0.063 Uiso 0.55(2) 1 calc R . P A 1
H18C H 0.682153 1.057976 0.705305 0.063 Uiso 0.45(2) 1 calc R . P A 2
H18D H 0.613694 0.968143 0.718950 0.063 Uiso 0.45(2) 1 calc R . P A 2
C20 C 0.6649(2) 0.6552(5) 0.69359(12) 0.0494(10) Uani 1 1 d D U . . .
H20A H 0.710470 0.637867 0.683234 0.059 Uiso 0.55(2) 1 calc R . P A 1
H20B H 0.647249 0.547212 0.702397 0.059 Uiso 0.55(2) 1 calc R . P A 1
H20C H 0.701043 0.591168 0.681391 0.059 Uiso 0.45(2) 1 calc R . P A 2
H20D H 0.639782 0.579229 0.709833 0.059 Uiso 0.45(2) 1 calc R . P A 2
C19A C 0.6667(8) 0.7834(8) 0.7239(2) 0.0549(17) Uani 0.55(2) 1 d D U P A 1
H19A H 0.710975 0.782100 0.736381 0.066 Uiso 0.55(2) 1 calc R . P A 1
H19B H 0.630630 0.761746 0.741831 0.066 Uiso 0.55(2) 1 calc R . P A 1
C19B C 0.6957(8) 0.8027(10) 0.7155(4) 0.0536(19) Uani 0.45(2) 1 d D U P A 2
H19C H 0.691248 0.782888 0.741852 0.064 Uiso 0.45(2) 1 calc R . P A 2
H19D H 0.744112 0.817492 0.709609 0.064 Uiso 0.45(2) 1 calc R . P A 2


_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 2.7336(10) . ?
Si1 N1 1.713(3) . ?
Si1 C1 1.917(3) . ?
Si1 C5 1.888(4) . ?
Si1 C6 1.884(3) . ?
Si2 N1 1.712(3) . ?
Si2 C7 1.919(3) . ?
Si2 C11 1.887(4) . ?
Si2 C12 1.882(3) . ?
Mg1 O1 2.018(2) . ?
Mg1 O2 2.051(3) . ?
Mg1 N1 2.015(3) . ?
O1 C13 1.459(4) . ?
O1 C16 1.455(3) . ?
O2 C17 1.453(3) . ?
O2 C20 1.449(4) . ?
C1 C2 1.534(4) . ?
C1 C3 1.535(5) . ?
C1 C4 1.524(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.538(4) . ?
C7 C9 1.551(5) . ?
C7 C10 1.531(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.505(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.502(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.512(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19A 1.546(7) . ?
C18 C19B 1.494(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19A 1.491(6) . ?
C20 C19B 1.528(7) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?

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 C1 113.13(14) . . ?
N1 Si1 C5 110.01(15) . . ?
N1 Si1 C6 115.09(16) . . ?
C5 Si1 C1 106.49(16) . . ?
C6 Si1 C1 107.05(15) . . ?
C6 Si1 C5 104.39(17) . . ?
N1 Si2 C7 117.60(14) . . ?
N1 Si2 C11 108.98(15) . . ?
N1 Si2 C12 113.26(16) . . ?
C11 Si2 C7 104.69(17) . . ?
C12 Si2 C7 106.87(16) . . ?
C12 Si2 C11 104.31(16) . . ?
O1 Mg1 I1 106.98(7) . . ?
O1 Mg1 O2 91.78(10) . . ?
O2 Mg1 I1 95.74(7) . . ?
N1 Mg1 I1 122.14(8) . . ?
N1 Mg1 O1 111.95(11) . . ?
N1 Mg1 O2 123.27(11) . . ?
C13 O1 Mg1 125.14(19) . . ?
C16 O1 Mg1 125.5(2) . . ?
C16 O1 C13 109.2(3) . . ?
C17 O2 Mg1 123.7(2) . . ?
C20 O2 Mg1 126.8(2) . . ?
C20 O2 C17 105.6(3) . . ?
Si1 N1 Mg1 114.74(15) . . ?
Si2 N1 Si1 127.72(16) . . ?
Si2 N1 Mg1 112.36(14) . . ?
C2 C1 Si1 110.0(2) . . ?
C2 C1 C3 107.9(3) . . ?
C3 C1 Si1 110.6(2) . . ?
C4 C1 Si1 111.4(2) . . ?
C4 C1 C2 108.3(3) . . ?
C4 C1 C3 108.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si2 111.3(2) . . ?
C8 C7 C9 107.4(3) . . ?
C9 C7 Si2 109.1(2) . . ?
C10 C7 Si2 113.3(3) . . ?
C10 C7 C8 108.6(3) . . ?
C10 C7 C9 106.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 110.7 . . ?
O1 C13 H13B 110.7 . . ?
O1 C13 C14 105.4(3) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C13 C14 C15 103.0(3) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C14 C15 H15A 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 C14 102.0(3) . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
O1 C16 C15 104.9(3) . . ?
O1 C16 H16A 110.8 . . ?
O1 C16 H16B 110.8 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
O2 C17 H17A 110.9 . . ?
O2 C17 H17B 110.9 . . ?
O2 C17 C18 104.1(3) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C17 C18 H18C 111.6 . . ?
C17 C18 H18D 111.6 . . ?
C17 C18 C19A 105.2(4) . . ?
H18A C18 H18B 108.8 . . ?
H18C C18 H18D 109.4 . . ?
C19A C18 H18A 110.7 . . ?
C19A C18 H18B 110.7 . . ?
C19B C18 C17 100.8(5) . . ?
C19B C18 H18C 111.6 . . ?
C19B C18 H18D 111.6 . . ?
O2 C20 H20A 111.0 . . ?
O2 C20 H20B 111.0 . . ?
O2 C20 H20C 110.4 . . ?
O2 C20 H20D 110.4 . . ?
O2 C20 C19A 103.8(4) . . ?
O2 C20 C19B 106.6(4) . . ?
H20A C20 H20B 109.0 . . ?
H20C C20 H20D 108.6 . . ?
C19A C20 H20A 111.0 . . ?
C19A C20 H20B 111.0 . . ?
C19B C20 H20C 110.4 . . ?
C19B C20 H20D 110.4 . . ?
C18 C19A H19A 110.9 . . ?
C18 C19A H19B 110.9 . . ?
C20 C19A C18 104.1(5) . . ?
C20 C19A H19A 110.9 . . ?
C20 C19A H19B 110.9 . . ?
H19A C19A H19B 109.0 . . ?
C18 C19B C20 104.8(5) . . ?
C18 C19B H19C 110.8 . . ?
C18 C19B H19D 110.8 . . ?
C20 C19B H19C 110.8 . . ?
C20 C19B H19D 110.8 . . ?
H19C C19B H19D 108.9 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.948
_oxdiff_exptl_absorpt_empirical_full_min 0.439
####################################################################### 
# 
# 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 1825654'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm271
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 10s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   30/3/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 Ca N2 Si4'
_chemical_formula_sum            'C36 H84 Ca N2 Si4'
_chemical_formula_weight         697.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Ca Ca 0.2262 0.3064 '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'
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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.5592(5)
_cell_length_b                   16.2479(7)
_cell_length_c                   26.1021(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8719.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      26.2050
_cell_measurement_theta_min      2.2310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-29 -3 -4 0.1644
5 18 21 0.1116
29 2 -4 0.1507
0 -22 -7 0.1344
22 15 5 0.1406
10 -9 -31 0.1182
-2 15 -28 0.1316
-7 -15 27 0.1646
-2 22 -12 0.0904
27 8 -4 0.1367
2 7 35 0.1149
14 6 31 0.1049
-1 -9 34 0.1147

_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.264
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-29.0000 -3.0007 -3.9998 0.0636 -0.1567 -1.0008
4.9995 18.0005 21.0002 -0.3826 0.8918 0.1732
29.0002 2.0005 -4.0003 0.1391 0.0666 0.9986
0.0003 -22.0003 -7.0001 -0.0247 -0.9778 0.0051
21.9999 15.0006 4.9998 0.0214 0.6720 0.7556
10.0006 -9.0003 -31.0004 0.7412 -0.5656 0.3380
-1.9997 14.9996 -28.0002 0.8855 0.4714 -0.0831
-7.0003 -14.9998 27.0003 -0.8632 -0.4789 -0.2277
-2.0000 21.9999 -12.0001 0.5279 0.8644 -0.0803
27.0001 8.0005 -4.0003 0.1956 0.3215 0.9276
1.9994 7.0006 35.0003 -0.8607 0.5065 0.0779
13.9995 6.0008 31.0001 -0.7584 0.4423 0.4910
-1.0004 -8.9996 34.0003 -0.9887 -0.1809 -0.0205

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00   2.00   1.00    4.00    --  -22.82 -57.00-180.00   94
  2  ω    -63.00  25.00   1.00    4.00    --  -22.82  37.00-180.00   88
  3  ω    -15.00  22.00   1.00    4.00    --  -22.82 -99.00 120.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004776000
_diffrn_orient_matrix_UB_12      0.0095671000
_diffrn_orient_matrix_UB_13      -0.0265330000
_diffrn_orient_matrix_UB_21      0.0001812000
_diffrn_orient_matrix_UB_22      0.0425528000
_diffrn_orient_matrix_UB_23      0.0059484000
_diffrn_orient_matrix_UB_31      0.0345016000
_diffrn_orient_matrix_UB_32      -0.0003363000
_diffrn_orient_matrix_UB_33      0.0003234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             7967
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.990
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ca1 Ca 0.65029(3) 0.31541(6) 0.38820(3) 0.0347(2) Uani 1 1 d . U . . .
Si1 Si 0.67793(4) 0.33635(7) 0.51352(3) 0.0241(2) Uani 1 1 d . U . . .
Si2 Si 0.54746(4) 0.24671(7) 0.47949(3) 0.0244(3) Uani 1 1 d . U . . .
Si3 Si 0.75308(4) 0.28287(7) 0.29290(3) 0.0240(2) Uani 1 1 d . U . . .
Si4 Si 0.61231(4) 0.35040(7) 0.26392(3) 0.0251(3) Uani 1 1 d . U . . .
N1 N 0.62155(12) 0.29335(18) 0.47339(9) 0.0230(7) Uani 1 1 d . U . . .
N2 N 0.67625(12) 0.31958(18) 0.30106(9) 0.0241(7) Uani 1 1 d . U . . .
C1 C 0.73092(15) 0.4013(2) 0.46804(12) 0.0274(9) Uani 1 1 d . U . . .
H1 H 0.740507 0.365325 0.438849 0.033 Uiso 1 1 calc R . . . .
C2 C 0.69107(16) 0.4740(2) 0.44561(13) 0.0362(10) Uani 1 1 d . U . . .
H2A H 0.647375 0.456219 0.438863 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.710836 0.492323 0.414295 0.054 Uiso 1 1 calc GR . . . .
H2C H 0.690354 0.518521 0.469801 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.79738(15) 0.4335(3) 0.48644(13) 0.0391(10) Uani 1 1 d . U . . .
H3A H 0.791334 0.467854 0.515996 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.817389 0.464967 0.459581 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.824853 0.387879 0.495217 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.73014(16) 0.2551(2) 0.54570(12) 0.0306(9) Uani 1 1 d . U . . .
H4 H 0.699690 0.217893 0.562927 0.037 Uiso 1 1 calc R . . . .
C5 C 0.76694(19) 0.2018(3) 0.50645(14) 0.0461(11) Uani 1 1 d . U . . .
H5A H 0.736337 0.176090 0.483752 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.791370 0.160221 0.524133 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.796056 0.235852 0.487024 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.77797(17) 0.2843(3) 0.58759(14) 0.0460(12) Uani 1 1 d . U . . .
H6A H 0.810065 0.319856 0.572589 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.799044 0.237490 0.602640 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.754521 0.313827 0.613565 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.64384(16) 0.4084(2) 0.56461(12) 0.0298(9) Uani 1 1 d . U . . .
H7 H 0.607356 0.436999 0.548300 0.036 Uiso 1 1 calc R . . . .
C8 C 0.61414(17) 0.3614(3) 0.61047(13) 0.0392(10) Uani 1 1 d . U . . .
H8A H 0.586267 0.318382 0.598038 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.589313 0.398765 0.631170 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.648398 0.337780 0.630696 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.68822(17) 0.4765(2) 0.58583(14) 0.0401(10) Uani 1 1 d . U . . .
H9A H 0.726028 0.452068 0.601164 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.665021 0.507680 0.611155 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.701326 0.512202 0.558415 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.53042(15) 0.1922(2) 0.41493(12) 0.0293(9) Uani 1 1 d . U . . .
H10 H 0.550539 0.226690 0.388493 0.035 Uiso 1 1 calc R . . . .
C11 C 0.56153(19) 0.1068(3) 0.40950(14) 0.0483(12) Uani 1 1 d . U . . .
H11A H 0.605896 0.109073 0.420887 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.560260 0.090108 0.374242 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.537899 0.067925 0.429976 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.45804(16) 0.1838(3) 0.39970(15) 0.0552(13) Uani 1 1 d . U . . .
H12A H 0.435801 0.150783 0.424649 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.454921 0.158111 0.366687 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.438451 0.237437 0.398320 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.47704(16) 0.3211(2) 0.48713(13) 0.0328(9) Uani 1 1 d . U . . .
H13 H 0.437317 0.289587 0.480269 0.039 Uiso 1 1 calc R . . . .
C14 C 0.47947(19) 0.3907(3) 0.44686(16) 0.0552(13) Uani 1 1 d . U . . .
H14A H 0.518008 0.423071 0.451958 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.441796 0.425154 0.450506 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.480102 0.367258 0.413116 0.083 Uiso 1 1 calc GR . . . .
C15 C 0.46808(17) 0.3611(3) 0.54019(14) 0.0454(11) Uani 1 1 d . U . . .
H15A H 0.465479 0.318913 0.565881 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.428751 0.392910 0.540412 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.504445 0.396316 0.547342 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.54015(16) 0.1698(2) 0.53428(13) 0.0302(9) Uani 1 1 d . U . . .
H16 H 0.549521 0.201567 0.565323 0.036 Uiso 1 1 calc R . . . .
C17 C 0.58853(17) 0.0979(2) 0.53530(14) 0.0392(10) Uani 1 1 d . U . . .
H17A H 0.575371 0.056939 0.510895 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.589329 0.074107 0.568965 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.631163 0.117621 0.526683 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.47086(17) 0.1355(3) 0.54230(16) 0.0511(12) Uani 1 1 d . U . . .
H18A H 0.440672 0.180282 0.545260 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.469750 0.103065 0.573050 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.459078 0.101682 0.513588 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.77078(15) 0.2221(2) 0.35472(12) 0.0300(9) Uani 1 1 d . U . . .
H19 H 0.764394 0.261681 0.382591 0.036 Uiso 1 1 calc R . . . .
C20 C 0.72159(19) 0.1524(3) 0.36542(14) 0.0470(11) Uani 1 1 d . U . . .
H20A H 0.679057 0.169267 0.354477 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.720830 0.140672 0.401463 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.734302 0.103867 0.346969 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.84004(17) 0.1903(3) 0.36161(15) 0.0595(14) Uani 1 1 d . U . . .
H21A H 0.849651 0.150937 0.335257 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.844053 0.164554 0.394552 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.870004 0.235489 0.359343 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.81830(16) 0.3653(2) 0.29032(14) 0.0345(10) Uani 1 1 d . U . . .
H22 H 0.860154 0.336492 0.289716 0.041 Uiso 1 1 calc R . . . .
C23 C 0.8189(2) 0.4204(3) 0.33865(17) 0.0630(14) Uani 1 1 d . U . . .
H23A H 0.778624 0.450139 0.340848 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.854386 0.458603 0.336559 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.823959 0.386600 0.368557 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.81622(17) 0.4189(3) 0.24210(16) 0.0463(11) Uani 1 1 d . U . . .
H24A H 0.820742 0.384715 0.212331 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.851177 0.458077 0.243105 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.775440 0.447617 0.240629 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.76658(16) 0.2142(2) 0.23478(12) 0.0291(9) Uani 1 1 d . U . . .
H25 H 0.747469 0.243578 0.205668 0.035 Uiso 1 1 calc R . . . .
C26 C 0.83877(16) 0.1996(3) 0.22057(14) 0.0442(11) Uani 1 1 d . U . . .
H26A H 0.859695 0.251511 0.214643 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.841175 0.166638 0.190083 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.860217 0.171454 0.248162 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.73247(17) 0.1303(2) 0.23654(13) 0.0381(10) Uani 1 1 d . U . . .
H27A H 0.754650 0.094946 0.260298 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.733203 0.105811 0.203061 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.688213 0.137493 0.247361 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.55300(14) 0.3991(2) 0.31187(12) 0.0285(9) Uani 1 1 d . U . . .
H28 H 0.552634 0.361873 0.341407 0.034 Uiso 1 1 calc R . . . .
C29 C 0.57884(17) 0.4817(2) 0.33265(14) 0.0401(11) Uani 1 1 d . U . . .
H29A H 0.624416 0.476768 0.340012 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.555842 0.495908 0.363419 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.572332 0.523974 0.307444 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.48047(15) 0.4096(2) 0.29648(14) 0.0380(10) Uani 1 1 d . U . . .
H30A H 0.457179 0.435471 0.323975 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.461817 0.356518 0.289647 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.477596 0.443147 0.266306 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.57260(16) 0.2582(2) 0.23064(12) 0.0302(9) Uani 1 1 d . U . . .
H31 H 0.607540 0.231758 0.211129 0.036 Uiso 1 1 calc R . . . .
C32 C 0.54900(17) 0.1930(2) 0.26888(13) 0.0381(10) Uani 1 1 d . U . . .
H32A H 0.583050 0.181169 0.292949 0.057 Uiso 1 1 calc GR . . . .
H32B H 0.537594 0.143664 0.250756 0.057 Uiso 1 1 calc GR . . . .
H32C H 0.511588 0.213378 0.286872 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.51822(16) 0.2766(3) 0.19108(13) 0.0396(10) Uani 1 1 d . U . . .
H33A H 0.482284 0.302708 0.208015 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.503874 0.225976 0.175820 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.534848 0.312387 0.164926 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.63305(15) 0.4311(2) 0.21347(12) 0.0307(9) Uani 1 1 d . U . . .
H34 H 0.663629 0.468919 0.230025 0.037 Uiso 1 1 calc R . . . .
C35 C 0.67023(17) 0.3939(3) 0.16746(13) 0.0426(11) Uani 1 1 d . U . . .
H35A H 0.707723 0.364594 0.179636 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.683825 0.437267 0.144903 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.642231 0.356706 0.149271 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.57747(17) 0.4853(3) 0.19293(14) 0.0418(11) Uani 1 1 d . U . . .
H36A H 0.544426 0.450984 0.178125 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.594162 0.522023 0.167305 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.559171 0.516660 0.220562 0.063 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
Ca1 N1 2.329(2) . ?
Ca1 N2 2.337(2) . ?
Ca1 C1 3.006(3) . ?
Ca1 C2 3.097(4) . ?
Ca1 C19 3.033(3) . ?
Ca1 C20 3.085(4) . ?
Ca1 C28 3.134(3) . ?
Si1 N1 1.711(3) . ?
Si1 C1 1.926(3) . ?
Si1 C4 1.897(4) . ?
Si1 C7 1.907(3) . ?
Si2 N1 1.709(3) . ?
Si2 C10 1.935(3) . ?
Si2 C13 1.896(4) . ?
Si2 C16 1.905(4) . ?
Si3 N2 1.702(3) . ?
Si3 C19 1.927(3) . ?
Si3 C22 1.897(4) . ?
Si3 C25 1.904(3) . ?
Si4 N2 1.708(3) . ?
Si4 C28 1.918(3) . ?
Si4 C31 1.914(4) . ?
Si4 C34 1.906(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.553(5) . ?
C1 C3 1.540(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.540(5) . ?
C4 C6 1.545(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.545(5) . ?
C7 C9 1.538(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(5) . ?
C10 C12 1.546(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.546(5) . ?
C13 C15 1.541(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.535(5) . ?
C16 C18 1.544(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.544(5) . ?
C19 C21 1.525(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.546(5) . ?
C22 C24 1.531(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.548(4) . ?
C25 C27 1.534(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.542(5) . ?
C28 C30 1.554(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.535(5) . ?
C31 C33 1.551(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.547(4) . ?
C34 C36 1.539(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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 Ca1 N2 172.61(11) . . ?
N1 Ca1 C1 63.22(9) . . ?
N1 Ca1 C2 74.62(10) . . ?
N1 Ca1 C19 113.92(9) . . ?
N1 Ca1 C20 99.93(10) . . ?
N1 Ca1 C28 120.80(9) . . ?
N2 Ca1 C1 122.36(9) . . ?
N2 Ca1 C2 112.64(10) . . ?
N2 Ca1 C19 63.10(9) . . ?
N2 Ca1 C20 74.26(10) . . ?
N2 Ca1 C28 60.95(9) . . ?
C1 Ca1 C2 29.43(9) . . ?
C1 Ca1 C19 88.93(9) . . ?
C1 Ca1 C20 105.67(10) . . ?
C1 Ca1 C28 126.25(10) . . ?
C2 Ca1 C28 96.85(10) . . ?
C19 Ca1 C2 109.54(10) . . ?
C19 Ca1 C20 29.21(10) . . ?
C19 Ca1 C28 123.72(9) . . ?
C20 Ca1 C2 132.78(10) . . ?
C20 Ca1 C28 123.59(10) . . ?
N1 Si1 C1 103.26(13) . . ?
N1 Si1 C4 111.73(15) . . ?
N1 Si1 C7 115.43(14) . . ?
C4 Si1 C1 109.50(15) . . ?
C4 Si1 C7 108.97(15) . . ?
C7 Si1 C1 107.64(16) . . ?
N1 Si2 C10 106.44(13) . . ?
N1 Si2 C13 114.07(16) . . ?
N1 Si2 C16 115.54(14) . . ?
C13 Si2 C10 104.16(15) . . ?
C13 Si2 C16 106.20(15) . . ?
C16 Si2 C10 109.84(17) . . ?
N2 Si3 C19 104.48(13) . . ?
N2 Si3 C22 114.39(16) . . ?
N2 Si3 C25 116.15(14) . . ?
C22 Si3 C19 104.97(16) . . ?
C22 Si3 C25 106.43(16) . . ?
C25 Si3 C19 109.83(17) . . ?
N2 Si4 C28 103.87(13) . . ?
N2 Si4 C31 110.88(15) . . ?
N2 Si4 C34 114.93(14) . . ?
C31 Si4 C28 110.35(15) . . ?
C34 Si4 C28 108.01(16) . . ?
C34 Si4 C31 108.65(15) . . ?
Si1 N1 Ca1 110.47(13) . . ?
Si2 N1 Ca1 112.55(12) . . ?
Si2 N1 Si1 136.70(15) . . ?
Si3 N2 Ca1 108.88(12) . . ?
Si3 N2 Si4 138.23(16) . . ?
Si4 N2 Ca1 112.65(12) . . ?
Ca1 C1 H1 45.2 . . ?
Si1 C1 Ca1 82.03(11) . . ?
Si1 C1 H1 105.5 . . ?
C2 C1 Ca1 78.52(18) . . ?
C2 C1 Si1 110.5(2) . . ?
C2 C1 H1 105.5 . . ?
C3 C1 Ca1 149.7(2) . . ?
C3 C1 Si1 119.7(2) . . ?
C3 C1 H1 105.5 . . ?
C3 C1 C2 109.1(3) . . ?
Ca1 C2 H2A 53.6 . . ?
Ca1 C2 H2B 87.7 . . ?
Ca1 C2 H2C 160.2 . . ?
C1 C2 Ca1 72.04(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.7 . . ?
C5 C4 Si1 112.0(2) . . ?
C5 C4 H4 105.7 . . ?
C5 C4 C6 109.3(3) . . ?
C6 C4 Si1 117.4(3) . . ?
C6 C4 H4 105.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.6 . . ?
C8 C7 Si1 112.6(3) . . ?
C8 C7 H7 105.6 . . ?
C9 C7 Si1 118.4(2) . . ?
C9 C7 H7 105.6 . . ?
C9 C7 C8 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10 106.0 . . ?
C11 C10 Si2 114.7(2) . . ?
C11 C10 H10 106.0 . . ?
C11 C10 C12 107.3(3) . . ?
C12 C10 Si2 116.0(2) . . ?
C12 C10 H10 106.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13 106.5 . . ?
C14 C13 Si2 111.7(2) . . ?
C14 C13 H13 106.5 . . ?
C15 C13 Si2 117.0(3) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C14 107.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16 105.0 . . ?
C17 C16 Si2 117.5(2) . . ?
C17 C16 H16 105.0 . . ?
C17 C16 C18 108.7(3) . . ?
C18 C16 Si2 114.3(2) . . ?
C18 C16 H16 105.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Ca1 C19 H19 49.3 . . ?
Si3 C19 Ca1 80.26(11) . . ?
Si3 C19 H19 105.1 . . ?
C20 C19 Ca1 77.3(2) . . ?
C20 C19 Si3 113.8(2) . . ?
C20 C19 H19 105.1 . . ?
C21 C19 Ca1 153.9(2) . . ?
C21 C19 Si3 116.6(2) . . ?
C21 C19 H19 105.1 . . ?
C21 C19 C20 110.0(3) . . ?
Ca1 C20 H20A 51.6 . . ?
Ca1 C20 H20B 88.5 . . ?
Ca1 C20 H20C 158.6 . . ?
C19 C20 Ca1 73.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22 106.5 . . ?
C23 C22 Si3 112.6(2) . . ?
C23 C22 H22 106.5 . . ?
C24 C22 Si3 114.3(3) . . ?
C24 C22 H22 106.5 . . ?
C24 C22 C23 110.0(4) . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25 105.9 . . ?
C26 C25 Si3 114.9(2) . . ?
C26 C25 H25 105.9 . . ?
C27 C25 Si3 115.5(2) . . ?
C27 C25 H25 105.9 . . ?
C27 C25 C26 108.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Ca1 C28 H28 40.3 . . ?
Si4 C28 Ca1 80.22(11) . . ?
Si4 C28 H28 105.3 . . ?
C29 C28 Ca1 86.24(19) . . ?
C29 C28 Si4 111.7(2) . . ?
C29 C28 H28 105.3 . . ?
C29 C28 C30 109.0(3) . . ?
C30 C28 Ca1 145.5(2) . . ?
C30 C28 Si4 119.1(2) . . ?
C30 C28 H28 105.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31 105.5 . . ?
C32 C31 Si4 112.3(2) . . ?
C32 C31 H31 105.5 . . ?
C32 C31 C33 109.7(3) . . ?
C33 C31 Si4 117.3(3) . . ?
C33 C31 H31 105.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34 105.7 . . ?
C35 C34 Si4 112.2(3) . . ?
C35 C34 H34 105.7 . . ?
C36 C34 Si4 117.9(2) . . ?
C36 C34 H34 105.7 . . ?
C36 C34 C35 108.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1825651'
_audit_update_record             
;
2018-02-25 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_manchester_internal_coll_name   adpm280
_manchester_internal_coll_client JDL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   JDL
_manchester_internal_coll_date   27/11/15
_manchester_internal_process_user CAPG
_manchester_internal_process_date 15/2/18
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 16/2/18
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 17/2/18
_manchester_internal_validation_user IVJY
_manchester_internal_validation_date 23/2/18
_manchester_internal_archive_date 23/2/18
_refine_special_details          
;
Global enhanced rigid bond restraints (RIGU) were applied.
;
_audit_creation_date             2018-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H72 Mg N2 Si4'
_chemical_formula_sum            'C30 H72 Mg N2 Si4'
_chemical_formula_weight         597.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         MgNSi2C30H60
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'
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'
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                   12.0018(5)
_cell_length_b                   17.3410(7)
_cell_length_c                   20.7079(8)
_cell_angle_alpha                68.970(4)
_cell_angle_beta                 80.840(3)
_cell_angle_gamma                73.015(4)
_cell_volume                     3840.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8854
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.8520
_cell_measurement_theta_min      2.4480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 20 23 0.1642
8 -3 -23 0.1962
-12 -11 12 0.2038
16 0 -3 0.1449
6 -3 24 0.1625
9 -15 -11 0.1328
2 -19 6 0.2168
13 11 -11 0.2060
-4 -19 -25 0.2177
-13 -18 0 0.1964
-10 -5 -25 0.1924
-8 12 -11 0.1615
2 8 -22 0.1879
0 22 1 0.1734
-7 17 15 0.2282
-9 -6 19 0.2075
8 24 11 0.1908

_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.363
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0000 20.0000 23.0001 0.6072 0.6407 -0.4240
8.0000 -3.0000 -23.0000 -0.1356 -0.1286 0.9763
-12.0000 -11.0000 11.9999 -0.2857 -0.2991 -0.9058
16.0000 0.0000 -3.0000 -0.3886 0.5951 0.7082
6.0000 -3.0000 24.0000 -0.5042 0.6969 -0.5103
9.0000 -15.0000 -11.0001 -0.8034 0.0992 0.5653
2.0000 -19.0000 5.9999 -0.9519 0.1267 -0.2449
13.0000 11.0000 -10.9999 0.2508 0.3592 0.9145
-4.0000 -19.0000 -25.0001 -0.5188 -0.7164 0.4528
-13.0000 -18.0000 -0.0001 -0.4642 -0.5975 -0.6371
-10.0000 -5.0000 -25.0000 0.2606 -0.9092 0.3258
-8.0000 12.0000 -10.9999 0.8407 -0.4942 0.1106
2.0000 8.0000 -21.9999 0.5012 -0.3132 0.7968
-0.0000 22.0000 1.0001 0.9710 0.1012 0.1347
-7.0000 17.0000 15.0001 0.8048 0.0671 -0.5930
-9.0000 -6.0000 18.9999 -0.2036 -0.0229 -0.9624
8.0000 24.0000 11.0001 0.7629 0.6281 0.1589

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  90.00   1.00    1.50    --   18.78  37.00  60.00   74
  2  ω     19.00  59.00   1.00    1.50    --   18.78 -99.00  90.00   40
  3  ω    -52.00  44.00   1.00    1.50    --   18.78 -37.00  90.00   96
  4  ω    -11.00  72.00   1.00    1.50    --   18.78  77.00 -30.00   83
  5  ω     -8.00  62.00   1.00    1.50    --   18.78  77.00-150.00   70
  6  ω    -76.00 -10.00   1.00    1.50    --  -17.77 -37.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259660000
_diffrn_orient_matrix_UB_12      0.0445426000
_diffrn_orient_matrix_UB_13      -0.0089473000
_diffrn_orient_matrix_UB_21      0.0408122000
_diffrn_orient_matrix_UB_22      0.0037204000
_diffrn_orient_matrix_UB_23      0.0193000000
_diffrn_orient_matrix_UB_31      0.0386388000
_diffrn_orient_matrix_UB_32      0.0074862000
_diffrn_orient_matrix_UB_33      -0.0299856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10184
_reflns_number_total             14047
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         14047
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.007
_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)+(0.0450P)²+0.6020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1226
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C16(H16), C19(H19), C22(H22), C31(H31), C34(H34),
 C37(H37), C46(H46), C49(H49), C52(H52)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.05733(6) 0.30817(5) 0.75242(4) 0.02321(17) Uani 1 1 d . U . . .
Si2 Si 0.90063(6) 0.18287(5) 0.84796(4) 0.02678(18) Uani 1 1 d . U . . .
Si3 Si 0.88543(6) 0.21422(4) 0.57044(3) 0.02080(16) Uani 1 1 d . U . . .
Si4 Si 0.66398(6) 0.35051(5) 0.58990(4) 0.02301(17) Uani 1 1 d . U . . .
Mg1 Mg 0.86616(7) 0.26978(6) 0.69672(4) 0.0278(2) Uani 1 1 d . U . . .
N1 N 0.94691(16) 0.25711(12) 0.77671(10) 0.0206(5) Uani 1 1 d . U . . .
N2 N 0.79476(15) 0.27743(12) 0.61521(10) 0.0186(4) Uani 1 1 d . U . . .
C1 C 1.0409(2) 0.36840(17) 0.65552(13) 0.0273(6) Uani 1 1 d . U . . .
H1 H 1.026491 0.328284 0.636400 0.033 Uiso 1 1 calc R . . . .
C2 C 0.9348(2) 0.44585(18) 0.63933(15) 0.0413(8) Uani 1 1 d . U . . .
H2A H 0.866987 0.429636 0.665662 0.062 Uiso 1 1 calc GR . . . .
H2B H 0.922338 0.465806 0.590761 0.062 Uiso 1 1 calc GR . . . .
H2C H 0.948720 0.490616 0.651425 0.062 Uiso 1 1 calc GR . . . .
C3 C 1.1483(2) 0.3968(2) 0.61297(14) 0.0443(8) Uani 1 1 d . U . . .
H3A H 1.167213 0.435983 0.629913 0.066 Uiso 1 1 calc GR . . . .
H3B H 1.131175 0.424453 0.565079 0.066 Uiso 1 1 calc GR . . . .
H3C H 1.213452 0.347761 0.617423 0.066 Uiso 1 1 calc GR . . . .
C4 C 1.2113(2) 0.23720(18) 0.75996(14) 0.0335(7) Uani 1 1 d . U . . .
H4 H 1.262157 0.274965 0.734693 0.040 Uiso 1 1 calc R . . . .
C5 C 1.2339(2) 0.1706(2) 0.72370(17) 0.0494(9) Uani 1 1 d . U . . .
H5A H 1.315121 0.140770 0.724728 0.074 Uiso 1 1 calc GR . . . .
H5B H 1.213089 0.198612 0.676450 0.074 Uiso 1 1 calc GR . . . .
H5C H 1.187728 0.130584 0.747187 0.074 Uiso 1 1 calc GR . . . .
C6 C 1.2536(3) 0.1942(2) 0.83423(16) 0.0530(9) Uani 1 1 d . U . . .
H6A H 1.245192 0.237142 0.855013 0.079 Uiso 1 1 calc GR . . . .
H6B H 1.334200 0.163551 0.832545 0.079 Uiso 1 1 calc GR . . . .
H6C H 1.207733 0.155244 0.861305 0.079 Uiso 1 1 calc GR . . . .
C7 C 1.0492(2) 0.38407(18) 0.80029(15) 0.0346(7) Uani 1 1 d . U . . .
H7 H 1.063522 0.347935 0.848466 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9298(3) 0.44693(19) 0.80328(16) 0.0494(9) Uani 1 1 d . U . . .
H8A H 0.925829 0.469172 0.840107 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.869331 0.417859 0.811586 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.919404 0.493092 0.760006 0.074 Uiso 1 1 calc GR . . . .
C9 C 1.1449(3) 0.4334(2) 0.77710(17) 0.0564(10) Uani 1 1 d . U . . .
H9A H 1.220003 0.393896 0.776649 0.085 Uiso 1 1 calc GR . . . .
H9B H 1.142920 0.462817 0.808827 0.085 Uiso 1 1 calc GR . . . .
H9C H 1.131425 0.474007 0.731420 0.085 Uiso 1 1 calc GR . . . .
C10 C 0.8266(2) 0.21827(18) 0.92447(13) 0.0327(7) Uani 1 1 d . U . . .
C11 C 0.9091(3) 0.2500(2) 0.95273(15) 0.0506(9) Uani 1 1 d . U . . .
H11A H 0.876344 0.257450 0.996177 0.076 Uiso 1 1 calc GR . . . .
H11B H 0.919062 0.303646 0.920218 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.983490 0.208882 0.959433 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.7954(3) 0.1410(2) 0.98287(15) 0.0533(9) Uani 1 1 d . U . . .
H12A H 0.746001 0.118857 0.965813 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.755201 0.158794 1.021118 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.865601 0.097419 0.997991 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.7151(2) 0.28951(19) 0.90592(15) 0.0455(8) Uani 1 1 d . U . . .
H13A H 0.685458 0.309244 0.944641 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.657878 0.268190 0.894761 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.731665 0.335972 0.866666 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.7841(2) 0.14937(18) 0.81955(14) 0.0375(7) Uani 1 1 d . U . . .
H14A H 0.801213 0.151942 0.772039 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.709208 0.187254 0.824129 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.783201 0.092019 0.848143 0.056 Uiso 1 1 calc GR . . . .
C15 C 1.0151(2) 0.08072(18) 0.88228(16) 0.0509(9) Uani 1 1 d . U . . .
H15A H 0.978390 0.036823 0.911633 0.076 Uiso 1 1 calc GR . . . .
H15B H 1.066992 0.089149 0.908487 0.076 Uiso 1 1 calc GR . . . .
H15C H 1.058535 0.063874 0.844277 0.076 Uiso 1 1 calc GR . . . .
C16 C 1.00974(19) 0.14203(16) 0.62924(12) 0.0239(6) Uani 1 1 d . U . . .
H16 H 1.023997 0.176200 0.654384 0.029 Uiso 1 1 calc R . . . .
C17 C 1.1272(2) 0.11142(18) 0.59214(14) 0.0361(7) Uani 1 1 d . U . . .
H17A H 1.117072 0.079539 0.564975 0.054 Uiso 1 1 calc GR . . . .
H17B H 1.183302 0.075673 0.625938 0.054 Uiso 1 1 calc GR . . . .
H17C H 1.154631 0.159981 0.562372 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.9794(2) 0.06279(17) 0.68470(14) 0.0380(7) Uani 1 1 d . U . . .
H18A H 0.904040 0.079427 0.706802 0.057 Uiso 1 1 calc GR . . . .
H18B H 1.037038 0.037170 0.718677 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.978265 0.022327 0.663240 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.9570(2) 0.27485(16) 0.48650(12) 0.0265(6) Uani 1 1 d . U . . .
H19 H 1.019670 0.231754 0.472784 0.032 Uiso 1 1 calc R . . . .
C20 C 1.0164(2) 0.33720(17) 0.49511(14) 0.0345(7) Uani 1 1 d . U . . .
H20A H 0.958689 0.381029 0.508766 0.052 Uiso 1 1 calc GR . . . .
H20B H 1.055689 0.362706 0.451929 0.052 Uiso 1 1 calc GR . . . .
H20C H 1.072050 0.307005 0.530053 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.8779(2) 0.31986(19) 0.42568(13) 0.0405(8) Uani 1 1 d . U . . .
H21A H 0.845891 0.279165 0.418355 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.922459 0.344639 0.384608 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.815553 0.364004 0.435901 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.8079(2) 0.14888(16) 0.54613(13) 0.0271(6) Uani 1 1 d . U . . .
H22 H 0.754577 0.190130 0.510866 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7302(2) 0.10236(17) 0.60477(14) 0.0370(7) Uani 1 1 d . U . . .
H23A H 0.778366 0.052566 0.635848 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.677430 0.085552 0.585345 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.686507 0.139944 0.629677 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.8886(2) 0.08647(19) 0.51130(15) 0.0429(8) Uani 1 1 d . U . . .
H24A H 0.934681 0.116411 0.473749 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.842413 0.062372 0.493768 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.939126 0.041578 0.544605 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.5623(2) 0.36105(17) 0.66896(14) 0.0289(6) Uani 1 1 d . U . . .
C26 C 0.6210(2) 0.38001(18) 0.71958(14) 0.0348(7) Uani 1 1 d . U . . .
H26A H 0.680541 0.330360 0.741493 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.563919 0.394836 0.754178 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.655469 0.426796 0.694950 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.5213(2) 0.27890(19) 0.70631(15) 0.0422(8) Uani 1 1 d . U . . .
H27A H 0.474331 0.271601 0.676559 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.476014 0.283071 0.748093 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.588014 0.230750 0.717586 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.4529(2) 0.43647(19) 0.64615(16) 0.0462(8) Uani 1 1 d . U . . .
H28A H 0.476591 0.488495 0.622884 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.402616 0.441488 0.686217 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.411717 0.426076 0.615237 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.6841(2) 0.45971(16) 0.53921(14) 0.0338(7) Uani 1 1 d . U . . .
H29A H 0.713927 0.480563 0.568260 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.610343 0.497645 0.523251 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.738181 0.456928 0.500132 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.5810(2) 0.32463(18) 0.53415(14) 0.0362(7) Uani 1 1 d . U . . .
H30A H 0.622724 0.329238 0.489913 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.505164 0.363987 0.527740 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.572541 0.267434 0.556307 0.054 Uiso 1 1 calc GR . . . .
Si5 Si 0.42867(6) 0.20212(5) 0.34014(3) 0.02147(17) Uani 1 1 d . U . . .
Si6 Si 0.63110(6) 0.24302(5) 0.22279(4) 0.02479(18) Uani 1 1 d . U . . .
Si7 Si 0.30754(6) 0.14797(4) 0.11679(4) 0.02189(17) Uani 1 1 d . U . . .
Si8 Si 0.21881(6) 0.34432(4) 0.06518(3) 0.02172(17) Uani 1 1 d . U . . .
Mg2 Mg 0.39745(7) 0.24561(6) 0.18571(4) 0.0278(2) Uani 1 1 d . U . . .
N3 N 0.49451(15) 0.23458(13) 0.25839(10) 0.0199(5) Uani 1 1 d . U . . .
N4 N 0.30439(16) 0.24872(12) 0.11468(10) 0.0196(5) Uani 1 1 d . U . . .
C31 C 0.27703(19) 0.19898(16) 0.32481(13) 0.0245(6) Uani 1 1 d . U . . .
H31 H 0.288955 0.175602 0.286885 0.029 Uiso 1 1 calc R . . . .
C32 C 0.1922(2) 0.28718(18) 0.29922(14) 0.0372(7) Uani 1 1 d . U . . .
H32A H 0.166447 0.309245 0.336967 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.126035 0.282528 0.281537 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.230726 0.325137 0.263085 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.2166(2) 0.14028(18) 0.38517(14) 0.0352(7) Uani 1 1 d . U . . .
H33A H 0.265301 0.082928 0.397429 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.143195 0.141500 0.371468 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.203513 0.159689 0.424371 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.4156(2) 0.27390(18) 0.39267(13) 0.0320(7) Uani 1 1 d . U . . .
H34 H 0.495749 0.267716 0.402193 0.038 Uiso 1 1 calc R . . . .
C35 C 0.3661(3) 0.36978(19) 0.35618(16) 0.0481(8) Uani 1 1 d . U . . .
H35A H 0.396438 0.385192 0.308801 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.388366 0.401650 0.379264 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.282525 0.382524 0.357651 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.3505(3) 0.2467(2) 0.46447(14) 0.0478(8) Uani 1 1 d . U . . .
H36A H 0.269768 0.254369 0.458597 0.072 Uiso 1 1 calc GR . . . .
H36B H 0.356486 0.281193 0.490483 0.072 Uiso 1 1 calc GR . . . .
H36C H 0.384717 0.187691 0.488937 0.072 Uiso 1 1 calc GR . . . .
C37 C 0.5003(2) 0.09078(17) 0.39773(13) 0.0303(7) Uani 1 1 d . U . . .
H37 H 0.442881 0.075737 0.436259 0.036 Uiso 1 1 calc R . . . .
C38 C 0.5241(2) 0.02285(17) 0.36297(15) 0.0405(8) Uani 1 1 d . U . . .
H38A H 0.453223 0.025176 0.345545 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.552004 -0.032645 0.396196 0.061 Uiso 1 1 calc GR . . . .
H38C H 0.581852 0.033319 0.325329 0.061 Uiso 1 1 calc GR . . . .
C39 C 0.6102(2) 0.0839(2) 0.43138(15) 0.0455(8) Uani 1 1 d . U . . .
H39A H 0.667666 0.102723 0.395814 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.641461 0.025550 0.458926 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.589949 0.119104 0.460353 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.6850(2) 0.33108(19) 0.23202(13) 0.0345(7) Uani 1 1 d . U . . .
C41 C 0.6049(2) 0.41952(19) 0.19852(16) 0.0457(8) Uani 1 1 d . U . . .
H41A H 0.605303 0.430602 0.149625 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.632315 0.462128 0.206148 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.526861 0.421270 0.218797 0.069 Uiso 1 1 calc GR . . . .
C42 C 0.8074(2) 0.3297(2) 0.19482(17) 0.0524(9) Uani 1 1 d . U . . .
H42A H 0.860888 0.276130 0.216652 0.079 Uiso 1 1 calc GR . . . .
H42B H 0.833766 0.375522 0.197643 0.079 Uiso 1 1 calc GR . . . .
H42C H 0.803660 0.336521 0.147047 0.079 Uiso 1 1 calc GR . . . .
C43 C 0.6946(3) 0.3196(2) 0.30770(15) 0.0583(10) Uani 1 1 d . U . . .
H43A H 0.618218 0.326175 0.330830 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.729388 0.361889 0.309891 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.742353 0.263630 0.329975 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.6294(2) 0.26885(18) 0.12553(13) 0.0326(7) Uani 1 1 d . U . . .
H44A H 0.577969 0.241109 0.116581 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.706862 0.248964 0.107152 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.602660 0.329526 0.103778 0.049 Uiso 1 1 calc GR . . . .
C45 C 0.7490(2) 0.14147(19) 0.25023(16) 0.0469(9) Uani 1 1 d . U . . .
H45A H 0.817512 0.147195 0.219745 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.722798 0.095171 0.248197 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.767183 0.130008 0.296815 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.4266(2) 0.07001(16) 0.17729(13) 0.0260(6) Uani 1 1 d . U . . .
H46 H 0.422476 0.093656 0.214319 0.031 Uiso 1 1 calc R . . . .
C47 C 0.5515(2) 0.06252(18) 0.14514(15) 0.0370(7) Uani 1 1 d . U . . .
H47A H 0.566050 0.028706 0.115310 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.605318 0.035680 0.181243 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.561466 0.118473 0.118674 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.4101(2) -0.02082(17) 0.21405(14) 0.0374(7) Uani 1 1 d . U . . .
H48A H 0.335524 -0.017699 0.239317 0.056 Uiso 1 1 calc GR . . . .
H48B H 0.470758 -0.053726 0.245538 0.056 Uiso 1 1 calc GR . . . .
H48C H 0.413891 -0.047640 0.180191 0.056 Uiso 1 1 calc GR . . . .
C49 C 0.1676(2) 0.11363(17) 0.15508(13) 0.0268(6) Uani 1 1 d . U . . .
H49 H 0.186988 0.051570 0.165789 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1244(2) 0.13040(17) 0.22388(13) 0.0310(7) Uani 1 1 d . U . . .
H50A H 0.183037 0.099072 0.256934 0.046 Uiso 1 1 calc GR . . . .
H50B H 0.053945 0.112243 0.241287 0.046 Uiso 1 1 calc GR . . . .
H50C H 0.109283 0.190363 0.216446 0.046 Uiso 1 1 calc GR . . . .
C51 C 0.0672(2) 0.15164(19) 0.10628(15) 0.0383(7) Uani 1 1 d . U . . .
H51A H 0.043725 0.212573 0.095304 0.057 Uiso 1 1 calc GR . . . .
H51B H 0.002280 0.128153 0.128566 0.057 Uiso 1 1 calc GR . . . .
H51C H 0.092694 0.137977 0.064421 0.057 Uiso 1 1 calc GR . . . .
C52 C 0.3355(2) 0.13672(17) 0.02775(13) 0.0268(6) Uani 1 1 d . U . . .
H52 H 0.266751 0.174119 0.002293 0.032 Uiso 1 1 calc R . . . .
C53 C 0.4408(2) 0.16789(18) -0.01566(14) 0.0364(7) Uani 1 1 d . U . . .
H53A H 0.436024 0.224003 -0.015349 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.439990 0.169751 -0.062474 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.511932 0.129299 0.003879 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.3426(2) 0.04670(18) 0.02831(15) 0.0400(7) Uani 1 1 d . U . . .
H54A H 0.410456 0.007304 0.051293 0.060 Uiso 1 1 calc GR . . . .
H54B H 0.347753 0.046869 -0.018478 0.060 Uiso 1 1 calc GR . . . .
H54C H 0.273965 0.029595 0.052474 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.2985(2) 0.43181(16) 0.04179(13) 0.0256(6) Uani 1 1 d . U . . .
C56 C 0.3391(2) 0.43626(17) 0.10683(13) 0.0296(6) Uani 1 1 d . U . . .
H56A H 0.401789 0.387022 0.125010 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.275172 0.437443 0.141172 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.365544 0.487084 0.094930 0.044 Uiso 1 1 calc GR . . . .
C57 C 0.4052(2) 0.41507(18) -0.00803(13) 0.0351(7) Uani 1 1 d . U . . .
H57A H 0.454890 0.359331 0.012703 0.053 Uiso 1 1 calc GR . . . .
H57B H 0.447590 0.457399 -0.017209 0.053 Uiso 1 1 calc GR . . . .
H57C H 0.379602 0.418045 -0.050697 0.053 Uiso 1 1 calc GR . . . .
C58 C 0.2179(2) 0.51982(17) 0.00609(15) 0.0393(7) Uani 1 1 d . U . . .
H58A H 0.192936 0.519911 -0.035732 0.059 Uiso 1 1 calc GR . . . .
H58B H 0.259604 0.562974 -0.004942 0.059 Uiso 1 1 calc GR . . . .
H58C H 0.151046 0.531521 0.036652 0.059 Uiso 1 1 calc GR . . . .
C59 C 0.0773(2) 0.37838(17) 0.11282(14) 0.0314(7) Uani 1 1 d . U . . .
H59A H 0.034265 0.335977 0.124359 0.047 Uiso 1 1 calc GR . . . .
H59B H 0.032515 0.431991 0.083995 0.047 Uiso 1 1 calc GR . . . .
H59C H 0.092652 0.384650 0.154538 0.047 Uiso 1 1 calc GR . . . .
C60 C 0.1764(2) 0.34587(17) -0.01865(13) 0.0341(7) Uani 1 1 d . U . . .
H60A H 0.245342 0.328481 -0.045878 0.051 Uiso 1 1 calc GR . . . .
H60B H 0.134105 0.402652 -0.043729 0.051 Uiso 1 1 calc GR . . . .
H60C H 0.127941 0.307278 -0.009279 0.051 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
Si1 N1 1.717(2) . ?
Si1 C1 1.913(3) . ?
Si1 C4 1.892(3) . ?
Si1 C7 1.886(3) . ?
Si2 N1 1.714(2) . ?
Si2 C10 1.899(3) . ?
Si2 C14 1.903(3) . ?
Si2 C15 1.875(3) . ?
Si3 N2 1.719(2) . ?
Si3 C16 1.915(2) . ?
Si3 C19 1.899(2) . ?
Si3 C22 1.892(3) . ?
Si4 N2 1.7227(19) . ?
Si4 C25 1.911(3) . ?
Si4 C29 1.872(3) . ?
Si4 C30 1.878(3) . ?
Mg1 N1 1.964(2) . ?
Mg1 N2 1.958(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.533(3) . ?
C1 C3 1.543(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.532(4) . ?
C4 C6 1.544(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.535(4) . ?
C7 C9 1.544(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.536(4) . ?
C10 C12 1.544(4) . ?
C10 C13 1.524(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.540(3) . ?
C16 C18 1.538(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.529(4) . ?
C19 C21 1.530(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.539(3) . ?
C22 C24 1.535(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.524(4) . ?
C25 C27 1.538(4) . ?
C25 C28 1.552(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Si5 N3 1.7197(19) . ?
Si5 C31 1.916(2) . ?
Si5 C34 1.887(3) . ?
Si5 C37 1.896(3) . ?
Si6 N3 1.7117(18) . ?
Si6 C40 1.901(3) . ?
Si6 C44 1.902(3) . ?
Si6 C45 1.873(3) . ?
Si7 N4 1.721(2) . ?
Si7 C46 1.914(2) . ?
Si7 C49 1.904(2) . ?
Si7 C52 1.890(3) . ?
Si8 N4 1.725(2) . ?
Si8 C55 1.903(3) . ?
Si8 C59 1.872(2) . ?
Si8 C60 1.874(3) . ?
Mg2 N3 1.970(2) . ?
Mg2 N4 1.961(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.529(3) . ?
C31 C33 1.534(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.534(4) . ?
C34 C36 1.545(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.528(4) . ?
C37 C39 1.543(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.531(4) . ?
C40 C42 1.545(3) . ?
C40 C43 1.526(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.529(3) . ?
C46 C48 1.540(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9800 . ?
C49 C50 1.535(3) . ?
C49 C51 1.534(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.545(3) . ?
C52 C54 1.534(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.537(3) . ?
C55 C57 1.538(3) . ?
C55 C58 1.538(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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 C1 103.96(10) . . ?
N1 Si1 C4 116.31(11) . . ?
N1 Si1 C7 114.01(11) . . ?
C4 Si1 C1 105.70(11) . . ?
C7 Si1 C1 110.73(13) . . ?
C7 Si1 C4 105.83(13) . . ?
N1 Si2 C10 117.83(11) . . ?
N1 Si2 C14 107.20(11) . . ?
N1 Si2 C15 114.46(12) . . ?
C10 Si2 C14 104.03(12) . . ?
C15 Si2 C10 107.66(14) . . ?
C15 Si2 C14 104.29(15) . . ?
N2 Si3 C16 106.20(10) . . ?
N2 Si3 C19 114.60(11) . . ?
N2 Si3 C22 112.77(10) . . ?
C19 Si3 C16 106.16(11) . . ?
C22 Si3 C16 111.13(12) . . ?
C22 Si3 C19 105.85(11) . . ?
N2 Si4 C25 110.57(10) . . ?
N2 Si4 C29 111.87(11) . . ?
N2 Si4 C30 115.02(11) . . ?
C29 Si4 C25 106.54(12) . . ?
C29 Si4 C30 105.75(13) . . ?
C30 Si4 C25 106.57(12) . . ?
N2 Mg1 N1 176.27(9) . . ?
Si1 N1 Mg1 111.95(10) . . ?
Si2 N1 Si1 138.50(12) . . ?
Si2 N1 Mg1 108.35(10) . . ?
Si3 N2 Si4 126.94(12) . . ?
Si3 N2 Mg1 111.93(10) . . ?
Si4 N2 Mg1 120.66(11) . . ?
Si1 C1 H1 105.8 . . ?
C2 C1 Si1 113.84(18) . . ?
C2 C1 H1 105.8 . . ?
C2 C1 C3 108.1(2) . . ?
C3 C1 Si1 116.67(18) . . ?
C3 C1 H1 105.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4 105.7 . . ?
C5 C4 Si1 113.10(19) . . ?
C5 C4 H4 105.7 . . ?
C5 C4 C6 110.2(3) . . ?
C6 C4 Si1 115.4(2) . . ?
C6 C4 H4 105.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7 105.4 . . ?
C8 C7 Si1 115.4(2) . . ?
C8 C7 H7 105.4 . . ?
C8 C7 C9 109.4(2) . . ?
C9 C7 Si1 114.8(2) . . ?
C9 C7 H7 105.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si2 110.65(18) . . ?
C11 C10 C12 108.1(2) . . ?
C12 C10 Si2 108.8(2) . . ?
C13 C10 Si2 112.60(19) . . ?
C13 C10 C11 108.2(3) . . ?
C13 C10 C12 108.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16 106.2 . . ?
C17 C16 Si3 115.93(17) . . ?
C17 C16 H16 106.2 . . ?
C18 C16 Si3 113.94(17) . . ?
C18 C16 H16 106.2 . . ?
C18 C16 C17 107.5(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19 105.9 . . ?
C20 C19 Si3 113.32(18) . . ?
C20 C19 H19 105.9 . . ?
C20 C19 C21 110.1(2) . . ?
C21 C19 Si3 114.96(18) . . ?
C21 C19 H19 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22 105.5 . . ?
C23 C22 Si3 115.31(18) . . ?
C23 C22 H22 105.5 . . ?
C24 C22 Si3 113.96(18) . . ?
C24 C22 H22 105.5 . . ?
C24 C22 C23 110.0(2) . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si4 111.74(17) . . ?
C26 C25 C27 109.6(2) . . ?
C26 C25 C28 106.8(2) . . ?
C27 C25 Si4 110.37(19) . . ?
C27 C25 C28 108.2(2) . . ?
C28 C25 Si4 110.10(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 Si5 C31 104.48(10) . . ?
N3 Si5 C34 114.78(11) . . ?
N3 Si5 C37 115.41(10) . . ?
C34 Si5 C31 110.35(12) . . ?
C34 Si5 C37 105.26(12) . . ?
C37 Si5 C31 106.28(11) . . ?
N3 Si6 C40 117.08(11) . . ?
N3 Si6 C44 107.59(11) . . ?
N3 Si6 C45 114.68(11) . . ?
C40 Si6 C44 104.72(12) . . ?
C45 Si6 C40 107.57(13) . . ?
C45 Si6 C44 103.93(13) . . ?
N4 Si7 C46 106.52(11) . . ?
N4 Si7 C49 114.30(11) . . ?
N4 Si7 C52 112.47(11) . . ?
C49 Si7 C46 105.82(11) . . ?
C52 Si7 C46 111.50(11) . . ?
C52 Si7 C49 106.12(11) . . ?
N4 Si8 C55 109.84(10) . . ?
N4 Si8 C59 111.78(11) . . ?
N4 Si8 C60 115.99(11) . . ?
C59 Si8 C55 107.59(12) . . ?
C59 Si8 C60 104.90(12) . . ?
C60 Si8 C55 106.25(12) . . ?
N4 Mg2 N3 176.36(9) . . ?
Si5 N3 Mg2 112.42(10) . . ?
Si6 N3 Si5 137.11(12) . . ?
Si6 N3 Mg2 109.33(10) . . ?
Si7 N4 Si8 126.89(12) . . ?
Si7 N4 Mg2 112.22(10) . . ?
Si8 N4 Mg2 120.47(11) . . ?
Si5 C31 H31 105.6 . . ?
C32 C31 Si5 113.82(18) . . ?
C32 C31 H31 105.6 . . ?
C32 C31 C33 109.0(2) . . ?
C33 C31 Si5 116.19(17) . . ?
C33 C31 H31 105.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34 105.5 . . ?
C35 C34 Si5 116.17(19) . . ?
C35 C34 H34 105.5 . . ?
C35 C34 C36 109.0(2) . . ?
C36 C34 Si5 114.3(2) . . ?
C36 C34 H34 105.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37 105.6 . . ?
C38 C37 Si5 113.50(18) . . ?
C38 C37 H37 105.6 . . ?
C38 C37 C39 110.7(2) . . ?
C39 C37 Si5 114.95(19) . . ?
C39 C37 H37 105.6 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Si6 111.65(19) . . ?
C41 C40 C42 107.5(2) . . ?
C42 C40 Si6 109.1(2) . . ?
C43 C40 Si6 112.19(19) . . ?
C43 C40 C41 108.4(3) . . ?
C43 C40 C42 107.9(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si6 C44 H44A 109.5 . . ?
Si6 C44 H44B 109.5 . . ?
Si6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si6 C45 H45A 109.5 . . ?
Si6 C45 H45B 109.5 . . ?
Si6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si7 C46 H46 105.6 . . ?
C47 C46 Si7 115.26(17) . . ?
C47 C46 H46 105.6 . . ?
C47 C46 C48 108.2(2) . . ?
C48 C46 Si7 115.68(18) . . ?
C48 C46 H46 105.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si7 C49 H49 106.5 . . ?
C50 C49 Si7 112.25(17) . . ?
C50 C49 H49 106.5 . . ?
C51 C49 Si7 115.08(17) . . ?
C51 C49 H49 106.5 . . ?
C51 C49 C50 109.4(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si7 C52 H52 105.7 . . ?
C53 C52 Si7 115.22(18) . . ?
C53 C52 H52 105.7 . . ?
C54 C52 Si7 113.60(18) . . ?
C54 C52 H52 105.7 . . ?
C54 C52 C53 110.1(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 Si8 111.15(16) . . ?
C56 C55 C57 109.1(2) . . ?
C56 C55 C58 107.2(2) . . ?
C57 C55 Si8 110.04(18) . . ?
C58 C55 Si8 110.85(17) . . ?
C58 C55 C57 108.3(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.884
