# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_(tBu2pz)2CHSiMe2Cl
_database_code_depnum_ccdc_archive 'CCDC 1885899'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ADSCW23

_chemical_name_systematic        
;
(tBupz)2CHSiMe2Cl
;
_chemical_melting_point          ?

_cell_length_a                   9.8478(2)
_cell_length_b                   16.9303(3)
_cell_length_c                   17.3365(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7636(7)
_cell_angle_gamma                90
_cell_volume                     2839.59(9)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C25 H45 Cl1 N4 Si1'
_chemical_formula_moiety         'C25 H45 Cl1 N4 Si1'
_chemical_compound_source        ?
_chemical_formula_weight         465.20


_cell_measurement_reflns_used    8115
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_min          0.16
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.195

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            16111
_reflns_number_total             8222
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_theta_min         5.096
_diffrn_reflns_theta_max         30.025
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        29.125
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.32
_refine_diff_density_max         0.32


_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_number_parameters     280

_refine_ls_wR_factor_ref         0.0413
_refine_ls_goodness_of_fit_ref   1.1200

_refine_ls_R_factor_all          0.0835
_refine_ls_wR_factor_all         0.0677

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                4637
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0413

_refine_ls_shift/su_max          0.000572
_refine_ls_extinction_method     None

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.931 0.756 0.868 0.301 0.239 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.78178(5) 0.37798(3) 0.33946(3) 0.0265 1.0000 Uani . . . . . .
Cl1 Cl 0.76848(5) 0.40178(3) 0.45898(3) 0.0413 1.0000 Uani . . . . . .
N1 N 0.78996(13) 0.40071(7) 0.20165(7) 0.0225 1.0000 Uani . . . . . .
N2 N 0.77165(13) 0.47804(7) 0.21972(7) 0.0214 1.0000 Uani . . . . . .
N3 N 0.51463(13) 0.48255(8) 0.26576(8) 0.0257 1.0000 Uani . . . . . .
N4 N 0.62660(13) 0.51852(8) 0.31075(7) 0.0224 1.0000 Uani . . . . . .
C1 C 0.80186(16) 0.39926(9) 0.12677(9) 0.0251 1.0000 Uani . . . . . .
C2 C 0.79072(18) 0.47653(10) 0.09633(9) 0.0291 1.0000 Uani . . . . . .
C3 C 0.77086(16) 0.52626(9) 0.15595(9) 0.0242 1.0000 Uani . . . . . .
C4 C 0.81631(19) 0.32342(10) 0.08300(10) 0.0317 1.0000 Uani . . . . . .
C5 C 0.9352(3) 0.33156(15) 0.03776(16) 0.0614 1.0000 Uani . . . . . .
C6 C 0.6829(3) 0.31079(14) 0.02404(15) 0.0591 1.0000 Uani . . . . . .
C7 C 0.8447(3) 0.25353(12) 0.13819(13) 0.0628 1.0000 Uani . . . . . .
C8 C 0.74788(17) 0.61477(9) 0.15239(10) 0.0289 1.0000 Uani . . . . . .
C9 C 0.7851(3) 0.64589(12) 0.07635(13) 0.0563 1.0000 Uani . . . . . .
C10 C 0.8393(2) 0.65698(11) 0.22059(12) 0.0439 1.0000 Uani . . . . . .
C11 C 0.5957(2) 0.63406(12) 0.15283(15) 0.0518 1.0000 Uani . . . . . .
C12 C 0.40532(16) 0.51641(10) 0.28652(10) 0.0299 1.0000 Uani . . . . . .
C13 C 0.44594(18) 0.57298(11) 0.34492(11) 0.0341 1.0000 Uani . . . . . .
C14 C 0.58871(17) 0.57356(10) 0.36084(9) 0.0272 1.0000 Uani . . . . . .
C15 C 0.26073(18) 0.49276(12) 0.24562(12) 0.0407 1.0000 Uani . . . . . .
C16 C 0.2297(3) 0.5315(2) 0.16604(17) 0.0925 1.0000 Uani . . . . . .
C17 C 0.2519(2) 0.40272(14) 0.23882(16) 0.0573 1.0000 Uani . . . . . .
C18 C 0.1555(2) 0.51939(15) 0.29517(17) 0.0598 1.0000 Uani . . . . . .
C19 C 0.67628(19) 0.62721(11) 0.42157(10) 0.0333 1.0000 Uani . . . . . .
C20 C 0.6243(2) 0.61605(14) 0.49942(12) 0.0492 1.0000 Uani . . . . . .
C21 C 0.6494(2) 0.71314(11) 0.39302(13) 0.0472 1.0000 Uani . . . . . .
C22 C 0.83259(19) 0.61340(12) 0.43903(11) 0.0392 1.0000 Uani . . . . . .
C23 C 0.75929(15) 0.48537(9) 0.30197(9) 0.0212 1.0000 Uani . . . . . .
C24 C 0.95923(18) 0.33735(11) 0.35173(11) 0.0354 1.0000 Uani . . . . . .
C25 C 0.6377(2) 0.30745(11) 0.30998(12) 0.0407 1.0000 Uani . . . . . .
H21 H 0.7966 0.4926 0.0415 0.0366 1.0000 Uiso R . . . . .
H51 H 0.9446 0.2814 0.0088 0.0842 1.0000 Uiso R . . . . .
H52 H 1.0235 0.3426 0.0752 0.0842 1.0000 Uiso R . . . . .
H53 H 0.9148 0.3761 -0.0006 0.0842 1.0000 Uiso R . . . . .
H61 H 0.6891 0.2609 -0.0060 0.0704 1.0000 Uiso R . . . . .
H62 H 0.6673 0.3564 -0.0132 0.0704 1.0000 Uiso R . . . . .
H63 H 0.6042 0.3069 0.0529 0.0704 1.0000 Uiso R . . . . .
H71 H 0.8536 0.2045 0.1074 0.0782 1.0000 Uiso R . . . . .
H72 H 0.9326 0.2628 0.1765 0.0782 1.0000 Uiso R . . . . .
H73 H 0.7666 0.2473 0.1672 0.0782 1.0000 Uiso R . . . . .
H91 H 0.7705 0.7043 0.0727 0.0749 1.0000 Uiso R . . . . .
H92 H 0.8842 0.6336 0.0757 0.0749 1.0000 Uiso R . . . . .
H93 H 0.7250 0.6196 0.0307 0.0749 1.0000 Uiso R . . . . .
H101 H 0.8217 0.7151 0.2167 0.0532 1.0000 Uiso R . . . . .
H102 H 0.9384 0.6463 0.2184 0.0532 1.0000 Uiso R . . . . .
H103 H 0.8186 0.6369 0.2714 0.0532 1.0000 Uiso R . . . . .
H111 H 0.5819 0.6926 0.1505 0.0656 1.0000 Uiso R . . . . .
H112 H 0.5693 0.6129 0.2018 0.0656 1.0000 Uiso R . . . . .
H113 H 0.5368 0.6090 0.1060 0.0656 1.0000 Uiso R . . . . .
H131 H 0.3835 0.6067 0.3703 0.0420 1.0000 Uiso R . . . . .
H161 H 0.1349 0.5163 0.1384 0.1115 1.0000 Uiso R . . . . .
H162 H 0.2349 0.5901 0.1727 0.1115 1.0000 Uiso R . . . . .
H163 H 0.2992 0.5139 0.1343 0.1115 1.0000 Uiso R . . . . .
H171 H 0.1570 0.3871 0.2118 0.0722 1.0000 Uiso R . . . . .
H172 H 0.2718 0.3790 0.2926 0.0722 1.0000 Uiso R . . . . .
H173 H 0.3212 0.3832 0.2078 0.0722 1.0000 Uiso R . . . . .
H181 H 0.0603 0.5040 0.2685 0.0742 1.0000 Uiso R . . . . .
H182 H 0.1605 0.5781 0.3017 0.0742 1.0000 Uiso R . . . . .
H183 H 0.1776 0.4936 0.3479 0.0742 1.0000 Uiso R . . . . .
H201 H 0.6793 0.6504 0.5408 0.0632 1.0000 Uiso R . . . . .
H202 H 0.5245 0.6309 0.4920 0.0632 1.0000 Uiso R . . . . .
H203 H 0.6358 0.5595 0.5160 0.0632 1.0000 Uiso R . . . . .
H211 H 0.7049 0.7502 0.4314 0.0584 1.0000 Uiso R . . . . .
H212 H 0.6770 0.7191 0.3407 0.0584 1.0000 Uiso R . . . . .
H213 H 0.5489 0.7256 0.3881 0.0584 1.0000 Uiso R . . . . .
H221 H 0.8775 0.6520 0.4795 0.0478 1.0000 Uiso R . . . . .
H222 H 0.8704 0.6206 0.3898 0.0478 1.0000 Uiso R . . . . .
H223 H 0.8520 0.5584 0.4591 0.0478 1.0000 Uiso R . . . . .
H231 H 0.8360 0.5189 0.3306 0.0266 1.0000 Uiso R . . . . .
H241 H 1.0277 0.3808 0.3674 0.0444 1.0000 Uiso R . . . . .
H242 H 0.9721 0.2957 0.3934 0.0444 1.0000 Uiso R . . . . .
H243 H 0.9738 0.3137 0.3010 0.0444 1.0000 Uiso R . . . . .
H251 H 0.5477 0.3361 0.3052 0.0509 1.0000 Uiso R . . . . .
H252 H 0.6429 0.2651 0.3507 0.0509 1.0000 Uiso R . . . . .
H253 H 0.6446 0.2831 0.2583 0.0509 1.0000 Uiso R . . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . Cl1 . 2.1388(6) yes
Si1 . N1 . 2.4362(13) yes
Si1 . C23 . 1.9295(16) yes
Si1 . C24 . 1.8529(18) yes
Si1 . C25 . 1.8518(19) yes
N1 . N2 . 1.3659(18) yes
N1 . C1 . 1.325(2) yes
N2 . C3 . 1.3731(19) yes
N2 . C23 . 1.4589(18) yes
N3 . N4 . 1.3688(17) yes
N3 . C12 . 1.327(2) yes
N4 . C14 . 1.372(2) yes
N4 . C23 . 1.4560(18) yes
C1 . C2 . 1.407(2) yes
C1 . C4 . 1.512(2) yes
C2 . C3 . 1.375(2) yes
C2 . H21 . 1.000 no
C3 . C8 . 1.515(2) yes
C4 . C5 . 1.533(3) yes
C4 . C6 . 1.522(3) yes
C4 . C7 . 1.515(3) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.526(2) yes
C8 . C10 . 1.524(3) yes
C8 . C11 . 1.535(2) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.397(2) yes
C12 . C15 . 1.521(2) yes
C13 . C14 . 1.381(2) yes
C13 . H131 . 1.000 no
C14 . C19 . 1.529(2) yes
C15 . C16 . 1.506(3) yes
C15 . C17 . 1.530(3) yes
C15 . C18 . 1.532(3) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.542(3) yes
C19 . C21 . 1.543(3) yes
C19 . C22 . 1.530(3) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Si1 . N1 . 159.99(4) yes
Cl1 . Si1 . C23 . 97.17(5) yes
N1 . Si1 . C23 . 62.84(5) yes
Cl1 . Si1 . C24 . 100.71(6) yes
N1 . Si1 . C24 . 88.17(6) yes
C23 . Si1 . C24 . 115.78(8) yes
Cl1 . Si1 . C25 . 101.92(7) yes
N1 . Si1 . C25 . 89.72(7) yes
C23 . Si1 . C25 . 118.73(8) yes
C24 . Si1 . C25 . 116.74(9) yes
Si1 . N1 . N2 . 84.06(8) yes
Si1 . N1 . C1 . 169.39(11) yes
N2 . N1 . C1 . 106.38(12) yes
N1 . N2 . C3 . 111.49(12) yes
N1 . N2 . C23 . 110.15(11) yes
C3 . N2 . C23 . 138.36(13) yes
N4 . N3 . C12 . 105.14(13) yes
N3 . N4 . C14 . 112.17(12) yes
N3 . N4 . C23 . 114.34(12) yes
C14 . N4 . C23 . 133.11(13) yes
N1 . C1 . C2 . 109.58(14) yes
N1 . C1 . C4 . 122.77(14) yes
C2 . C1 . C4 . 127.55(14) yes
C1 . C2 . C3 . 107.42(14) yes
C1 . C2 . H21 . 126.5 no
C3 . C2 . H21 . 126.1 no
C2 . C3 . N2 . 105.12(14) yes
C2 . C3 . C8 . 128.03(14) yes
N2 . C3 . C8 . 126.81(14) yes
C1 . C4 . C5 . 109.46(16) yes
C1 . C4 . C6 . 107.83(15) yes
C5 . C4 . C6 . 108.39(18) yes
C1 . C4 . C7 . 111.72(14) yes
C5 . C4 . C7 . 108.97(19) yes
C6 . C4 . C7 . 110.41(19) yes
C4 . C5 . H51 . 109.4 no
C4 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.2 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.8 no
C4 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.0 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.6 no
C4 . C7 . H72 . 109.4 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 109.4 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C3 . C8 . C9 . 108.57(14) yes
C3 . C8 . C10 . 111.72(14) yes
C9 . C8 . C10 . 107.81(16) yes
C3 . C8 . C11 . 110.41(14) yes
C9 . C8 . C11 . 108.83(17) yes
C10 . C8 . C11 . 109.42(17) yes
C8 . C9 . H91 . 110.0 no
C8 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.8 no
C8 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 109.7 no
C8 . C11 . H112 . 109.7 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 109.0 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . C13 . 110.84(14) yes
N3 . C12 . C15 . 119.73(16) yes
C13 . C12 . C15 . 129.41(15) yes
C12 . C13 . C14 . 107.02(14) yes
C12 . C13 . H131 . 126.5 no
C14 . C13 . H131 . 126.5 no
C13 . C14 . N4 . 104.81(14) yes
C13 . C14 . C19 . 124.33(15) yes
N4 . C14 . C19 . 130.86(14) yes
C12 . C15 . C16 . 108.95(17) yes
C12 . C15 . C17 . 109.45(16) yes
C16 . C15 . C17 . 111.3(2) yes
C12 . C15 . C18 . 109.47(17) yes
C16 . C15 . C18 . 110.0(2) yes
C17 . C15 . C18 . 107.57(18) yes
C15 . C16 . H161 . 109.8 no
C15 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.4 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 109.5 no
C15 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.6 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.8 no
C15 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C14 . C19 . C20 . 107.06(15) yes
C14 . C19 . C21 . 107.35(15) yes
C20 . C19 . C21 . 109.35(16) yes
C14 . C19 . C22 . 117.55(14) yes
C20 . C19 . C22 . 107.10(16) yes
C21 . C19 . C22 . 108.24(16) yes
C19 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.8 no
C19 . C21 . H212 . 109.1 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.6 no
C19 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 109.3 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
N2 . C23 . N4 . 112.04(12) yes
N2 . C23 . Si1 . 102.93(9) yes
N4 . C23 . Si1 . 112.14(10) yes
N2 . C23 . H231 . 109.9 no
N4 . C23 . H231 . 109.8 no
Si1 . C23 . H231 . 109.8 no
Si1 . C24 . H241 . 109.4 no
Si1 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
Si1 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.4 no
Si1 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
####################################################################### 
# 
# 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_compound16
_database_code_depnum_ccdc_archive 'CCDC 1885901'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code mgc9

_chemical_name_systematic        
;
 Mg{(tBu2pz)2CHSiMe2NPh}({N(SiHMe2)2} . 0.75 C5H12
;

_chemical_melting_point          ?

_cell_length_a                   19.7490(9)
_cell_length_b                   11.0055(5)
_cell_length_c                   22.6313(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.253(2)
_cell_angle_gamma                90
_cell_volume                     4614.7(4)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C38.75 H73 Mg1 N6 Si3'
_chemical_formula_moiety         'C35 H64 Mg1 N6 Si3 , 0.75 (C5 H12)'
_chemical_compound_source        ?
_chemical_formula_weight         731.61


_cell_measurement_reflns_used    9050
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1606
_exptl_absorpt_coefficient_mu    0.148

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            31102
_reflns_number_total             10257
_diffrn_reflns_av_R_equivalents  0.116


_diffrn_reflns_theta_min         5.132
_diffrn_reflns_theta_max         27.431
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        25.236
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -25
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      31.55

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.85


_refine_ls_number_reflns         4225
_refine_ls_number_restraints     31
_refine_ls_number_parameters     459

_refine_ls_wR_factor_ref         0.0591
_refine_ls_goodness_of_fit_ref   1.1389

_refine_ls_R_factor_all          0.1757
_refine_ls_wR_factor_all         0.1097

# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                4225
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_gt          0.0591

_refine_ls_shift/su_max          0.000204

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.633 -0.470 0.390 -0.237 0.101 
;





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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg 0.22469(7) 0.12560(13) 0.16178(6) 0.0295 1.0000 Uani . . . . . .
N1 N 0.29694(19) 0.2765(3) 0.16659(16) 0.0336 1.0000 Uani . . . . . .
N2 N 0.28495(18) 0.3134(3) 0.10506(16) 0.0314 1.0000 Uani . . . . . .
N3 N 0.18520(18) 0.1077(3) 0.05780(16) 0.0299 1.0000 Uani . . . . . .
N4 N 0.17962(19) 0.2182(3) 0.02661(15) 0.0307 1.0000 Uani . . . . . .
N5 N 0.14308(18) 0.2392(3) 0.15959(16) 0.0305 1.0000 Uani . . . . . .
N6 N 0.28034(18) -0.0115(3) 0.21468(16) 0.0315 1.0000 Uani . . . . . .
Si1 Si 0.14909(6) 0.36544(11) 0.11864(6) 0.0308 1.0000 Uani . . . . . .
Si2 Si 0.25946(7) -0.05459(13) 0.27848(6) 0.0384 1.0000 Uani . . . . . .
Si3 Si 0.35042(7) -0.07778(12) 0.19916(6) 0.0361 1.0000 Uani . . . . . .
C1 C 0.3636(2) 0.3131(4) 0.2005(2) 0.0377 1.0000 Uani . . . . . .
C2 C 0.3959(3) 0.3681(5) 0.1613(2) 0.0445 1.0000 Uani . . . . . .
C3 C 0.3458(2) 0.3694(4) 0.1011(2) 0.0369 1.0000 Uani . . . . . .
C4 C 0.3960(3) 0.3040(5) 0.2711(2) 0.0471 1.0000 Uani . . . . . .
C5 C 0.4233(3) 0.4329(5) 0.2953(3) 0.0619 1.0000 Uani . . . . . .
C6 C 0.3395(3) 0.2648(5) 0.2999(2) 0.0535 1.0000 Uani . . . . . .
C7 C 0.4596(3) 0.2151(6) 0.2906(3) 0.0684 1.0000 Uani . . . . . .
C8 C 0.3536(2) 0.4219(5) 0.0424(2) 0.0410 1.0000 Uani . . . . . .
C9 C 0.3261(3) 0.3312(5) -0.0125(2) 0.0486 1.0000 Uani . . . . . .
C10 C 0.4344(3) 0.4453(6) 0.0549(3) 0.0649 1.0000 Uani . . . . . .
C11 C 0.3148(3) 0.5456(5) 0.0274(2) 0.0483 1.0000 Uani . . . . . .
C12 C 0.1459(2) 0.0288(4) 0.01326(19) 0.0306 1.0000 Uani . . . . . .
C13 C 0.1161(2) 0.0880(4) -0.0441(2) 0.0370 1.0000 Uani . . . . . .
C14 C 0.1367(2) 0.2077(4) -0.03557(18) 0.0323 1.0000 Uani . . . . . .
C15 C 0.1372(2) -0.1050(4) 0.0246(2) 0.0348 1.0000 Uani . . . . . .
C16 C 0.0671(3) -0.1516(5) -0.0239(2) 0.0535 1.0000 Uani . . . . . .
C17 C 0.2003(3) -0.1760(5) 0.0172(3) 0.0590 1.0000 Uani . . . . . .
C18 C 0.1337(3) -0.1282(5) 0.0899(2) 0.0455 1.0000 Uani . . . . . .
C19 C 0.1117(3) 0.3023(4) -0.0895(2) 0.0398 1.0000 Uani . . . . . .
C20 C 0.0275(3) 0.2975(5) -0.1153(2) 0.0502 1.0000 Uani . . . . . .
C21 C 0.1387(3) 0.2578(5) -0.1417(2) 0.0527 1.0000 Uani . . . . . .
C22 C 0.1339(3) 0.4342(5) -0.0752(2) 0.0492 1.0000 Uani . . . . . .
C23 C 0.2077(2) 0.3251(4) 0.06723(19) 0.0300 1.0000 Uani . . . . . .
C24 C 0.1929(3) 0.5030(4) 0.1641(2) 0.0451 1.0000 Uani . . . . . .
C25 C 0.0629(2) 0.4141(5) 0.0583(2) 0.0406 1.0000 Uani . . . . . .
C26 C 0.0836(2) 0.2127(4) 0.17699(19) 0.0288 1.0000 Uani . . . . . .
C27 C 0.0364(2) 0.3023(4) 0.18544(19) 0.0339 1.0000 Uani . . . . . .
C28 C -0.0248(2) 0.2708(5) 0.1992(2) 0.0401 1.0000 Uani . . . . . .
C29 C -0.0404(3) 0.1510(5) 0.2079(2) 0.0403 1.0000 Uani . . . . . .
C30 C 0.0077(2) 0.0613(4) 0.2032(2) 0.0367 1.0000 Uani . . . . . .
C31 C 0.0679(2) 0.0932(4) 0.18793(19) 0.0314 1.0000 Uani . . . . . .
C32 C 0.2003(3) -0.1909(5) 0.2651(3) 0.0549 1.0000 Uani . . . . . .
C33 C 0.3412(3) -0.0851(6) 0.3500(2) 0.0588 1.0000 Uani . . . . . .
C34 C 0.3697(3) 0.0009(5) 0.1337(2) 0.0467 1.0000 Uani . . . . . .
C35 C 0.3379(3) -0.2434(5) 0.1820(3) 0.0502 1.0000 Uani . . . . . .
C101 C 0.2518(8) 0.9795(12) -0.1232(7) 0.1456 0.7500 Uani D U . . . .
C102 C 0.3262(8) 0.923(2) -0.1109(7) 0.2144 0.7500 Uani D U . . . .
C103 C 0.3688(8) 0.9088(18) -0.0403(7) 0.1781 0.7500 Uani D U . . . .
C104 C 0.4412(8) 0.8584(16) -0.0402(7) 0.1874 0.7500 Uani D U . . . .
C105 C 0.4703(7) 0.7914(12) 0.0228(7) 0.1297 0.7500 Uani D U . . . .
H1 H 0.223(2) 0.046(4) 0.2942(18) 0.028(11) 1.0000 Uiso . . . . . .
H2 H 0.415(2) -0.081(4) 0.250(2) 0.047(13) 1.0000 Uiso . . . . . .
H21 H 0.4465 0.3993 0.1743 0.0501 1.0000 Uiso R . . . . .
H51 H 0.4455 0.4316 0.3422 0.0696 1.0000 Uiso R . . . . .
H52 H 0.4602 0.4591 0.2768 0.0696 1.0000 Uiso R . . . . .
H53 H 0.3818 0.4912 0.2824 0.0696 1.0000 Uiso R . . . . .
H61 H 0.3629 0.2594 0.3467 0.0602 1.0000 Uiso R . . . . .
H62 H 0.2997 0.3262 0.2892 0.0602 1.0000 Uiso R . . . . .
H63 H 0.3191 0.1837 0.2828 0.0602 1.0000 Uiso R . . . . .
H71 H 0.4801 0.2104 0.3376 0.0725 1.0000 Uiso R . . . . .
H72 H 0.4976 0.2441 0.2741 0.0725 1.0000 Uiso R . . . . .
H73 H 0.4426 0.1327 0.2730 0.0725 1.0000 Uiso R . . . . .
H91 H 0.3320 0.3674 -0.0510 0.0585 1.0000 Uiso R . . . . .
H92 H 0.3544 0.2540 -0.0015 0.0585 1.0000 Uiso R . . . . .
H93 H 0.2739 0.3136 -0.0210 0.0585 1.0000 Uiso R . . . . .
H101 H 0.4405 0.4796 0.0162 0.0818 1.0000 Uiso R . . . . .
H102 H 0.4534 0.5043 0.0904 0.0818 1.0000 Uiso R . . . . .
H103 H 0.4616 0.3671 0.0664 0.0818 1.0000 Uiso R . . . . .
H111 H 0.3200 0.5801 -0.0116 0.0610 1.0000 Uiso R . . . . .
H112 H 0.3364 0.6028 0.0634 0.0610 1.0000 Uiso R . . . . .
H113 H 0.2624 0.5337 0.0208 0.0610 1.0000 Uiso R . . . . .
H131 H 0.0852 0.0501 -0.0846 0.0409 1.0000 Uiso R . . . . .
H161 H 0.0615 -0.2400 -0.0165 0.0581 1.0000 Uiso R . . . . .
H162 H 0.0684 -0.1398 -0.0673 0.0581 1.0000 Uiso R . . . . .
H163 H 0.0255 -0.1055 -0.0195 0.0581 1.0000 Uiso R . . . . .
H171 H 0.1945 -0.2643 0.0247 0.0718 1.0000 Uiso R . . . . .
H172 H 0.2467 -0.1459 0.0484 0.0718 1.0000 Uiso R . . . . .
H173 H 0.2010 -0.1644 -0.0264 0.0718 1.0000 Uiso R . . . . .
H181 H 0.1282 -0.2173 0.0959 0.0537 1.0000 Uiso R . . . . .
H182 H 0.1791 -0.0985 0.1228 0.0537 1.0000 Uiso R . . . . .
H183 H 0.0914 -0.0837 0.0940 0.0537 1.0000 Uiso R . . . . .
H201 H 0.0087 0.3573 -0.1505 0.0541 1.0000 Uiso R . . . . .
H202 H 0.0087 0.3185 -0.0809 0.0541 1.0000 Uiso R . . . . .
H203 H 0.0111 0.2139 -0.1313 0.0541 1.0000 Uiso R . . . . .
H211 H 0.1235 0.3167 -0.1776 0.0628 1.0000 Uiso R . . . . .
H212 H 0.1926 0.2517 -0.1249 0.0628 1.0000 Uiso R . . . . .
H213 H 0.1175 0.1762 -0.1567 0.0628 1.0000 Uiso R . . . . .
H221 H 0.1137 0.4834 -0.1145 0.0548 1.0000 Uiso R . . . . .
H222 H 0.1878 0.4402 -0.0592 0.0548 1.0000 Uiso R . . . . .
H223 H 0.1150 0.4659 -0.0425 0.0548 1.0000 Uiso R . . . . .
H231 H 0.2035 0.3955 0.0382 0.0326 1.0000 Uiso R . . . . .
H241 H 0.1927 0.5701 0.1343 0.0525 1.0000 Uiso R . . . . .
H242 H 0.2437 0.4834 0.1907 0.0525 1.0000 Uiso R . . . . .
H243 H 0.1655 0.5291 0.1917 0.0525 1.0000 Uiso R . . . . .
H251 H 0.0712 0.4887 0.0365 0.0490 1.0000 Uiso R . . . . .
H252 H 0.0267 0.4321 0.0790 0.0490 1.0000 Uiso R . . . . .
H253 H 0.0443 0.3474 0.0268 0.0490 1.0000 Uiso R . . . . .
H271 H 0.0469 0.3902 0.1813 0.0392 1.0000 Uiso R . . . . .
H281 H -0.0581 0.3361 0.2032 0.0464 1.0000 Uiso R . . . . .
H291 H -0.0850 0.1291 0.2171 0.0469 1.0000 Uiso R . . . . .
H301 H -0.0011 -0.0257 0.2110 0.0407 1.0000 Uiso R . . . . .
H311 H 0.1013 0.0273 0.1845 0.0361 1.0000 Uiso R . . . . .
H321 H 0.1905 -0.2105 0.3045 0.0680 1.0000 Uiso R . . . . .
H322 H 0.2248 -0.2614 0.2532 0.0680 1.0000 Uiso R . . . . .
H323 H 0.1536 -0.1740 0.2303 0.0680 1.0000 Uiso R . . . . .
H331 H 0.3743 -0.0133 0.3585 0.0681 1.0000 Uiso R . . . . .
H332 H 0.3263 -0.1002 0.3873 0.0681 1.0000 Uiso R . . . . .
H333 H 0.3669 -0.1582 0.3420 0.0681 1.0000 Uiso R . . . . .
H341 H 0.4111 -0.0400 0.1260 0.0574 1.0000 Uiso R . . . . .
H342 H 0.3824 0.0877 0.1455 0.0574 1.0000 Uiso R . . . . .
H343 H 0.3260 -0.0028 0.0947 0.0574 1.0000 Uiso R . . . . .
H351 H 0.3808 -0.2764 0.1736 0.0585 1.0000 Uiso R . . . . .
H352 H 0.3325 -0.2863 0.2191 0.0585 1.0000 Uiso R . . . . .
H353 H 0.2936 -0.2564 0.1442 0.0585 1.0000 Uiso R . . . . .
H1011 H 0.2238 0.9789 -0.1694 0.2021 0.7500 Uiso R . . . . .
H1012 H 0.2603 1.0654 -0.1079 0.2021 0.7500 Uiso R . . . . .
H1013 H 0.2239 0.9358 -0.1004 0.2021 0.7500 Uiso R . . . . .
H1021 H 0.3535 0.9668 -0.1342 0.2599 0.7500 Uiso R . . . . .
H1022 H 0.3171 0.8372 -0.1266 0.2599 0.7500 Uiso R . . . . .
H1031 H 0.3775 0.9926 -0.0221 0.2282 0.7500 Uiso R . . . . .
H1032 H 0.3459 0.8580 -0.0158 0.2282 0.7500 Uiso R . . . . .
H1041 H 0.4761 0.9225 -0.0425 0.2189 0.7500 Uiso R . . . . .
H1042 H 0.4309 0.8027 -0.0772 0.2189 0.7500 Uiso R . . . . .
H1051 H 0.5164 0.7508 0.0250 0.1672 0.7500 Uiso R . . . . .
H1052 H 0.4797 0.8484 0.0593 0.1672 0.7500 Uiso R . . . . .
H1053 H 0.4345 0.7286 0.0245 0.1672 0.7500 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1986(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 . 2.167(4) yes
Mg1 . N3 . 2.217(4) yes
Mg1 . N5 . 2.027(4) yes
Mg1 . N6 . 2.002(4) yes
N1 . N2 . 1.390(5) yes
N1 . C1 . 1.336(5) yes
N2 . C3 . 1.381(5) yes
N2 . C23 . 1.474(5) yes
N3 . N4 . 1.391(5) yes
N3 . C12 . 1.353(5) yes
N4 . C14 . 1.373(5) yes
N4 . C23 . 1.478(5) yes
N5 . Si1 . 1.697(4) yes
N5 . C26 . 1.392(5) yes
N6 . Si2 . 1.700(4) yes
N6 . Si3 . 1.705(4) yes
Si1 . C23 . 1.956(5) yes
Si1 . C24 . 1.866(5) yes
Si1 . C25 . 1.855(4) yes
Si2 . C32 . 1.861(5) yes
Si2 . C33 . 1.879(5) yes
Si2 . H1 . 1.43(4) yes
Si3 . C34 . 1.865(5) yes
Si3 . C35 . 1.862(5) yes
Si3 . H2 . 1.39(4) yes
C1 . C2 . 1.396(7) yes
C1 . C4 . 1.505(6) yes
C2 . C3 . 1.378(6) yes
C2 . H21 . 1.000 no
C3 . C8 . 1.505(6) yes
C4 . C5 . 1.548(7) yes
C4 . C6 . 1.536(7) yes
C4 . C7 . 1.532(7) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.540(7) yes
C8 . C10 . 1.543(7) yes
C8 . C11 . 1.541(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.388(6) yes
C12 . C15 . 1.514(6) yes
C13 . C14 . 1.373(6) yes
C13 . H131 . 1.000 no
C14 . C19 . 1.548(6) yes
C15 . C16 . 1.528(6) yes
C15 . C17 . 1.530(7) yes
C15 . C18 . 1.525(6) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.561(6) yes
C19 . C21 . 1.536(7) yes
C19 . C22 . 1.519(7) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.415(6) yes
C26 . C31 . 1.394(6) yes
C27 . C28 . 1.392(6) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.383(7) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.400(7) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.393(6) yes
C30 . H301 . 1.000 no
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C101 . C102 . 1.532(5) yes
C101 . H1011 . 1.000 no
C101 . H1012 . 1.000 no
C101 . H1013 . 1.000 no
C102 . C103 . 1.534(5) yes
C102 . H1021 . 1.000 no
C102 . H1022 . 1.000 no
C103 . C104 . 1.532(5) yes
C103 . H1031 . 1.000 no
C103 . H1032 . 1.000 no
C104 . C105 . 1.530(5) yes
C104 . H1041 . 1.000 no
C104 . H1042 . 1.000 no
C105 . H1051 . 1.000 no
C105 . H1052 . 1.000 no
C105 . H1053 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mg1 . N3 . 96.03(14) yes
N1 . Mg1 . N5 . 91.87(15) yes
N3 . Mg1 . N5 . 92.54(14) yes
N1 . Mg1 . N6 . 109.39(15) yes
N3 . Mg1 . N6 . 119.10(15) yes
N5 . Mg1 . N6 . 138.33(16) yes
Mg1 . N1 . N2 . 107.0(2) yes
Mg1 . N1 . C1 . 139.5(3) yes
N2 . N1 . C1 . 106.2(3) yes
N1 . N2 . C3 . 110.2(3) yes
N1 . N2 . C23 . 113.0(3) yes
C3 . N2 . C23 . 132.3(4) yes
Mg1 . N3 . N4 . 113.5(2) yes
Mg1 . N3 . C12 . 138.4(3) yes
N4 . N3 . C12 . 105.0(3) yes
N3 . N4 . C14 . 111.1(3) yes
N3 . N4 . C23 . 115.7(3) yes
C14 . N4 . C23 . 132.0(4) yes
Mg1 . N5 . Si1 . 108.24(18) yes
Mg1 . N5 . C26 . 127.2(3) yes
Si1 . N5 . C26 . 123.5(3) yes
Mg1 . N6 . Si2 . 118.27(19) yes
Mg1 . N6 . Si3 . 121.1(2) yes
Si2 . N6 . Si3 . 120.6(2) yes
N5 . Si1 . C23 . 107.87(18) yes
N5 . Si1 . C24 . 118.0(2) yes
C23 . Si1 . C24 . 104.8(2) yes
N5 . Si1 . C25 . 114.7(2) yes
C23 . Si1 . C25 . 102.1(2) yes
C24 . Si1 . C25 . 107.7(2) yes
N6 . Si2 . C32 . 114.2(2) yes
N6 . Si2 . C33 . 113.1(2) yes
C32 . Si2 . C33 . 107.5(3) yes
N6 . Si2 . H1 . 106.8(15) no
C32 . Si2 . H1 . 108.5(15) no
C33 . Si2 . H1 . 106.4(15) no
N6 . Si3 . C34 . 111.6(2) yes
N6 . Si3 . C35 . 113.7(2) yes
C34 . Si3 . C35 . 109.8(3) yes
N6 . Si3 . H2 . 114.7(18) no
C34 . Si3 . H2 . 106.5(18) no
C35 . Si3 . H2 . 99.6(19) no
N1 . C1 . C2 . 110.0(4) yes
N1 . C1 . C4 . 124.2(4) yes
C2 . C1 . C4 . 125.7(4) yes
C1 . C2 . C3 . 107.7(4) yes
C1 . C2 . H21 . 126.3 no
C3 . C2 . H21 . 126.1 no
N2 . C3 . C2 . 105.9(4) yes
N2 . C3 . C8 . 125.8(4) yes
C2 . C3 . C8 . 128.3(4) yes
C1 . C4 . C5 . 106.4(4) yes
C1 . C4 . C6 . 111.4(4) yes
C5 . C4 . C6 . 108.8(5) yes
C1 . C4 . C7 . 110.7(4) yes
C5 . C4 . C7 . 109.5(4) yes
C6 . C4 . C7 . 110.0(5) yes
C4 . C5 . H51 . 109.5 no
C4 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.1 no
C4 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.9 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.3 no
C4 . C7 . H72 . 109.5 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C3 . C8 . C9 . 110.5(4) yes
C3 . C8 . C10 . 108.4(4) yes
C9 . C8 . C10 . 108.0(4) yes
C3 . C8 . C11 . 109.8(4) yes
C9 . C8 . C11 . 112.7(4) yes
C10 . C8 . C11 . 107.3(4) yes
C8 . C9 . H91 . 109.2 no
C8 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.5 no
C8 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 109.6 no
C8 . C11 . H112 . 109.7 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 109.1 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . C13 . 110.1(4) yes
N3 . C12 . C15 . 124.5(4) yes
C13 . C12 . C15 . 125.4(4) yes
C12 . C13 . C14 . 108.1(4) yes
C12 . C13 . H131 . 126.0 no
C14 . C13 . H131 . 125.9 no
N4 . C14 . C13 . 105.7(4) yes
N4 . C14 . C19 . 131.8(4) yes
C13 . C14 . C19 . 122.4(4) yes
C12 . C15 . C16 . 109.4(4) yes
C12 . C15 . C17 . 109.5(4) yes
C16 . C15 . C17 . 108.6(4) yes
C12 . C15 . C18 . 112.0(4) yes
C16 . C15 . C18 . 107.9(4) yes
C17 . C15 . C18 . 109.4(4) yes
C15 . C16 . H161 . 109.4 no
C15 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.2 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 109.4 no
C15 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.8 no
C15 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C14 . C19 . C20 . 106.3(4) yes
C14 . C19 . C21 . 106.9(4) yes
C20 . C19 . C21 . 108.0(4) yes
C14 . C19 . C22 . 119.0(4) yes
C20 . C19 . C22 . 107.7(4) yes
C21 . C19 . C22 . 108.5(4) yes
C19 . C20 . H201 . 109.3 no
C19 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.4 no
C19 . C21 . H212 . 109.6 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.3 no
C19 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 109.7 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
N4 . C23 . N2 . 112.5(3) yes
N4 . C23 . Si1 . 112.2(3) yes
N2 . C23 . Si1 . 112.4(3) yes
N4 . C23 . H231 . 106.3 no
N2 . C23 . H231 . 106.5 no
Si1 . C23 . H231 . 106.3 no
Si1 . C24 . H241 . 109.5 no
Si1 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 109.5 no
Si1 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.5 no
Si1 . C25 . H252 . 109.6 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.2 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N5 . C26 . C27 . 123.5(4) yes
N5 . C26 . C31 . 120.6(4) yes
C27 . C26 . C31 . 115.9(4) yes
C26 . C27 . C28 . 121.3(4) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.1 no
C27 . C28 . C29 . 121.6(4) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . C30 . 118.0(4) yes
C28 . C29 . H291 . 121.0 no
C30 . C29 . H291 . 121.0 no
C29 . C30 . C31 . 120.1(4) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 120.0 no
C26 . C31 . C30 . 122.9(4) yes
C26 . C31 . H311 . 118.6 no
C30 . C31 . H311 . 118.5 no
Si2 . C32 . H321 . 109.4 no
Si2 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
Si2 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
Si2 . C33 . H331 . 109.5 no
Si2 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 109.5 no
Si2 . C33 . H333 . 109.0 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
Si3 . C34 . H341 . 109.5 no
Si3 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
Si3 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
Si3 . C35 . H351 . 109.5 no
Si3 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.5 no
Si3 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C102 . C101 . H1011 . 109.5 no
C102 . C101 . H1012 . 106.7 no
H1011 . C101 . H1012 . 109.5 no
C102 . C101 . H1013 . 112.1 no
H1011 . C101 . H1013 . 109.5 no
H1012 . C101 . H1013 . 109.5 no
C101 . C102 . C103 . 112.1(13) yes
C101 . C102 . H1021 . 111.4 no
C103 . C102 . H1021 . 113.4 no
C101 . C102 . H1022 . 106.0 no
C103 . C102 . H1022 . 104.1 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . C104 . 102.3(9) yes
C102 . C103 . H1031 . 106.9 no
C104 . C103 . H1031 . 107.8 no
C102 . C103 . H1032 . 116.4 no
C104 . C103 . H1032 . 113.4 no
H1031 . C103 . H1032 . 109.5 no
C103 . C104 . C105 . 103.1(12) yes
C103 . C104 . H1041 . 113.8 no
C105 . C104 . H1041 . 110.1 no
C103 . C104 . H1042 . 107.5 no
C105 . C104 . H1042 . 112.8 no
H1041 . C104 . H1042 . 109.5 no
C104 . C105 . H1051 . 107.7 no
C104 . C105 . H1052 . 111.7 no
H1051 . C105 . H1052 . 109.5 no
C104 . C105 . H1053 . 109.0 no
H1051 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 109.5 no
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1885900'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ADS 98'

_chemical_name_systematic        
;
Mg{(Me2pz)2CHSiMe2NPh}Bu
;

_chemical_melting_point          ?

_cell_length_a                   8.7597(2)
_cell_length_b                   11.2019(2)
_cell_length_c                   25.3310(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2485.61(9)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C23 H35 Mg1 N5 Si1'
_chemical_formula_moiety         'C23 H35 Mg1 N5 Si1'
_chemical_compound_source        ?
_chemical_formula_weight         433.96


_cell_measurement_reflns_used    2955
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.138

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            5198
_reflns_number_total             5174
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections with Friedels Law is 3188 
# Number of reflections without Friedels Law is 5174 
# Theoretical number of reflections is about 2848 


_diffrn_reflns_theta_min         5.161
_diffrn_reflns_theta_max         27.485
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.836
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   2.30
_oxford_diffrn_Wilson_scale      3.49

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_number_parameters     272
_oxford_refine_ls_R_factor_ref   0.0368
_refine_ls_wR_factor_ref         0.0378
_refine_ls_goodness_of_fit_ref   1.1190
_refine_ls_shift/su_max          0.000431


# The values computed from all data 
_oxford_reflns_number_all        5174
_refine_ls_R_factor_all          0.0580
_refine_ls_wR_factor_all         0.0585

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4225
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.0406

_refine_ls_abs_structure_Flack   0.03(13)
_refine_ls_abs_structure_details 'Flack (1983), 1986 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.631 0.149 0.336 0.271E-01 0.162E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mg1 Mg 0.40619(8) 0.90358(7) 0.37966(3) 0.0262 1.0000 Uani . . . . . . .
N1 N 0.4408(2) 0.73223(17) 0.41779(7) 0.0263 1.0000 Uani . . . . . . .
N2 N 0.5582(2) 0.66451(16) 0.39802(7) 0.0247 1.0000 Uani . . . . . . .
N3 N 0.6494(2) 0.91685(17) 0.37582(8) 0.0294 1.0000 Uani . . . . . . .
N4 N 0.7263(2) 0.81372(17) 0.36354(7) 0.0283 1.0000 Uani . . . . . . .
N5 N 0.3732(2) 0.83352(17) 0.30605(7) 0.0265 1.0000 Uani . . . . . . .
Si1 Si 0.49857(7) 0.72274(5) 0.29131(2) 0.0253 1.0000 Uani . . . . . . .
C1 C 0.3851(3) 0.6693(2) 0.45827(9) 0.0296 1.0000 Uani . . . . . . .
C2 C 0.4645(3) 0.5626(2) 0.46375(9) 0.0322 1.0000 Uani . . . . . . .
C3 C 0.5736(3) 0.5606(2) 0.42507(9) 0.0301 1.0000 Uani . . . . . . .
C4 C 0.2547(3) 0.7162(3) 0.49029(10) 0.0439 1.0000 Uani . . . . . . .
C5 C 0.6916(3) 0.4695(2) 0.41154(12) 0.0440 1.0000 Uani . . . . . . .
C6 C 0.7578(3) 0.9953(2) 0.38931(9) 0.0327 1.0000 Uani . . . . . . .
C7 C 0.9014(3) 0.9420(2) 0.38639(10) 0.0382 1.0000 Uani . . . . . . .
C8 C 0.8793(3) 0.8264(2) 0.37000(9) 0.0348 1.0000 Uani . . . . . . .
C9 C 0.7163(3) 1.1194(2) 0.40519(11) 0.0447 1.0000 Uani . . . . . . .
C10 C 0.9896(3) 0.7286(3) 0.35899(10) 0.0454 1.0000 Uani . . . . . . .
C11 C 0.6365(2) 0.7077(2) 0.35066(8) 0.0251 1.0000 Uani . . . . . . .
C12 C 0.4221(3) 0.5674(2) 0.28792(11) 0.0408 1.0000 Uani . . . . . . .
C13 C 0.6259(3) 0.7517(2) 0.23410(9) 0.0410 1.0000 Uani . . . . . . .
C14 C 0.2543(3) 0.86432(19) 0.27252(8) 0.0256 1.0000 Uani . . . . . . .
C15 C 0.2115(3) 0.7981(2) 0.22758(9) 0.0324 1.0000 Uani . . . . . . .
C16 C 0.0860(3) 0.8300(2) 0.19687(9) 0.0367 1.0000 Uani . . . . . . .
C17 C 0.0001(3) 0.9290(2) 0.20851(9) 0.0380 1.0000 Uani . . . . . . .
C18 C 0.0409(3) 0.9971(2) 0.25215(10) 0.0369 1.0000 Uani . . . . . . .
C19 C 0.1644(3) 0.9659(2) 0.28304(9) 0.0299 1.0000 Uani . . . . . . .
C20 C 0.3009(3) 1.0327(2) 0.43039(9) 0.0310 1.0000 Uani . . . . . . .
C21 C 0.2520(3) 1.1579(2) 0.41256(9) 0.0337 1.0000 Uani . . . . . . .
C22 C 0.1955(4) 1.2409(2) 0.45586(10) 0.0460 1.0000 Uani . . . . . . .
C23 C 0.1398(4) 1.3619(3) 0.43668(12) 0.0514 1.0000 Uani . . . . . . .
H21 H 0.4462 0.5025 0.4895 0.0398 1.0000 Uiso R . . . . . .
H41 H 0.2300 0.6605 0.5172 0.0572 1.0000 Uiso R . . . . . .
H42 H 0.2828 0.7902 0.5059 0.0572 1.0000 Uiso R . . . . . .
H43 H 0.1685 0.7278 0.4681 0.0572 1.0000 Uiso R . . . . . .
H51 H 0.6764 0.4433 0.3763 0.0575 1.0000 Uiso R . . . . . .
H52 H 0.7902 0.5040 0.4148 0.0575 1.0000 Uiso R . . . . . .
H53 H 0.6832 0.4034 0.4349 0.0575 1.0000 Uiso R . . . . . .
H71 H 0.9962 0.9792 0.3942 0.0466 1.0000 Uiso R . . . . . .
H91 H 0.6656 1.1573 0.3766 0.0588 1.0000 Uiso R . . . . . .
H92 H 0.6505 1.1173 0.4350 0.0588 1.0000 Uiso R . . . . . .
H93 H 0.8061 1.1627 0.4138 0.0588 1.0000 Uiso R . . . . . .
H101 H 0.9817 0.7048 0.3231 0.0589 1.0000 Uiso R . . . . . .
H102 H 0.9668 0.6627 0.3812 0.0589 1.0000 Uiso R . . . . . .
H103 H 1.0905 0.7555 0.3659 0.0589 1.0000 Uiso R . . . . . .
H111 H 0.7078 0.6474 0.3414 0.0323 1.0000 Uiso R . . . . . .
H121 H 0.5025 0.5139 0.2794 0.0521 1.0000 Uiso R . . . . . .
H122 H 0.3797 0.5462 0.3211 0.0521 1.0000 Uiso R . . . . . .
H123 H 0.3452 0.5630 0.2615 0.0521 1.0000 Uiso R . . . . . .
H131 H 0.6643 0.8309 0.2360 0.0509 1.0000 Uiso R . . . . . .
H132 H 0.7085 0.6968 0.2347 0.0509 1.0000 Uiso R . . . . . .
H133 H 0.5698 0.7419 0.2023 0.0509 1.0000 Uiso R . . . . . .
H152 H 0.2694 0.7296 0.2182 0.0433 1.0000 Uiso R . . . . . .
H161 H 0.0595 0.7821 0.1673 0.0467 1.0000 Uiso R . . . . . .
H171 H -0.0848 0.9506 0.1872 0.0468 1.0000 Uiso R . . . . . .
H181 H -0.0172 1.0660 0.2607 0.0449 1.0000 Uiso R . . . . . .
H192 H 0.1897 1.0144 0.3125 0.0383 1.0000 Uiso R . . . . . .
H201 H 0.3701 1.0447 0.4588 0.0401 1.0000 Uiso R . . . . . .
H202 H 0.2105 0.9960 0.4433 0.0401 1.0000 Uiso R . . . . . .
H211 H 0.1722 1.1496 0.3874 0.0429 1.0000 Uiso R . . . . . .
H212 H 0.3377 1.1946 0.3963 0.0429 1.0000 Uiso R . . . . . .
H221 H 0.2773 1.2537 0.4799 0.0588 1.0000 Uiso R . . . . . .
H222 H 0.1139 1.2022 0.4736 0.0588 1.0000 Uiso R . . . . . .
H231 H 0.1062 1.4090 0.4656 0.0705 1.0000 Uiso R . . . . . .
H232 H 0.2209 1.4017 0.4191 0.0705 1.0000 Uiso R . . . . . .
H233 H 0.0575 1.3502 0.4128 0.0705 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5238(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 . 2.1699(19) yes
Mg1 . N3 . 2.138(2) yes
Mg1 . N5 . 2.0436(19) yes
Mg1 . C20 . 2.144(2) yes
N1 . N2 . 1.373(2) yes
N1 . C1 . 1.336(3) yes
N2 . C3 . 1.357(3) yes
N2 . C11 . 1.464(3) yes
N3 . N4 . 1.373(3) yes
N3 . C6 . 1.338(3) yes
N4 . C8 . 1.358(3) yes
N4 . C11 . 1.462(3) yes
N5 . Si1 . 1.6988(19) yes
N5 . C14 . 1.387(3) yes
Si1 . C11 . 1.936(2) yes
Si1 . C12 . 1.867(2) yes
Si1 . C13 . 1.857(2) yes
C1 . C2 . 1.391(3) yes
C1 . C4 . 1.497(3) yes
C2 . C3 . 1.369(3) yes
C2 . H21 . 0.950 no
C3 . C5 . 1.492(3) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . C7 . 1.394(4) yes
C6 . C9 . 1.492(4) yes
C7 . C8 . 1.373(4) yes
C7 . H71 . 0.950 no
C8 . C10 . 1.487(4) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.409(3) yes
C14 . C19 . 1.409(3) yes
C15 . C16 . 1.393(3) yes
C15 . H152 . 0.950 no
C16 . C17 . 1.373(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.390(3) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.380(3) yes
C18 . H181 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.534(3) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.521(3) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.521(4) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mg1 . N3 . 86.70(8) yes
N1 . Mg1 . N5 . 94.94(8) yes
N3 . Mg1 . N5 . 97.25(8) yes
N1 . Mg1 . C20 . 112.98(9) yes
N3 . Mg1 . C20 . 114.15(9) yes
N5 . Mg1 . C20 . 138.18(9) yes
Mg1 . N1 . N2 . 115.55(13) yes
Mg1 . N1 . C1 . 139.18(16) yes
N2 . N1 . C1 . 105.20(17) yes
N1 . N2 . C3 . 111.35(17) yes
N1 . N2 . C11 . 117.86(17) yes
C3 . N2 . C11 . 130.58(19) yes
Mg1 . N3 . N4 . 116.13(14) yes
Mg1 . N3 . C6 . 137.84(17) yes
N4 . N3 . C6 . 105.22(18) yes
N3 . N4 . C8 . 111.62(19) yes
N3 . N4 . C11 . 118.08(17) yes
C8 . N4 . C11 . 130.1(2) yes
Mg1 . N5 . Si1 . 112.93(10) yes
Mg1 . N5 . C14 . 124.70(15) yes
Si1 . N5 . C14 . 122.17(15) yes
N5 . Si1 . C11 . 107.24(9) yes
N5 . Si1 . C12 . 117.32(11) yes
C11 . Si1 . C12 . 100.28(11) yes
N5 . Si1 . C13 . 115.61(11) yes
C11 . Si1 . C13 . 104.28(11) yes
C12 . Si1 . C13 . 110.02(13) yes
N1 . C1 . C2 . 110.3(2) yes
N1 . C1 . C4 . 120.6(2) yes
C2 . C1 . C4 . 129.0(2) yes
C1 . C2 . C3 . 106.9(2) yes
C1 . C2 . H21 . 126.4 no
C3 . C2 . H21 . 126.7 no
C2 . C3 . N2 . 106.2(2) yes
C2 . C3 . C5 . 131.2(2) yes
N2 . C3 . C5 . 122.6(2) yes
C1 . C4 . H41 . 109.4 no
C1 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.5 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.3 no
C3 . C5 . H52 . 109.4 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.7 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.2(2) yes
N3 . C6 . C9 . 120.5(2) yes
C7 . C6 . C9 . 129.3(2) yes
C6 . C7 . C8 . 107.0(2) yes
C6 . C7 . H71 . 126.1 no
C8 . C7 . H71 . 126.9 no
C7 . C8 . N4 . 105.9(2) yes
C7 . C8 . C10 . 131.3(2) yes
N4 . C8 . C10 . 122.8(2) yes
C6 . C9 . H91 . 109.0 no
C6 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.6 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.8 no
C8 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N2 . C11 . N4 . 109.72(17) yes
N2 . C11 . Si1 . 111.91(14) yes
N4 . C11 . Si1 . 115.99(15) yes
N2 . C11 . H111 . 106.0 no
N4 . C11 . H111 . 106.2 no
Si1 . C11 . H111 . 106.3 no
Si1 . C12 . H121 . 109.4 no
Si1 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
Si1 . C12 . H123 . 109.6 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.7 no
Si1 . C13 . H132 . 109.4 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.3 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . C15 . 124.3(2) yes
N5 . C14 . C19 . 120.3(2) yes
C15 . C14 . C19 . 115.4(2) yes
C14 . C15 . C16 . 121.7(2) yes
C14 . C15 . H152 . 119.0 no
C16 . C15 . H152 . 119.3 no
C15 . C16 . C17 . 121.3(2) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 118.2(2) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 120.9(2) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.7 no
C14 . C19 . C18 . 122.4(2) yes
C14 . C19 . H192 . 118.7 no
C18 . C19 . H192 . 118.9 no
Mg1 . C20 . C21 . 124.09(16) yes
Mg1 . C20 . H201 . 105.9 no
C21 . C20 . H201 . 105.8 no
Mg1 . C20 . H202 . 105.8 no
C21 . C20 . H202 . 105.3 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 115.9(2) yes
C20 . C21 . H211 . 108.3 no
C22 . C21 . H211 . 107.7 no
C20 . C21 . H212 . 107.6 no
C22 . C21 . H212 . 107.7 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 114.8(2) yes
C21 . C22 . H221 . 108.0 no
C23 . C22 . H221 . 108.2 no
C21 . C22 . H222 . 107.9 no
C23 . C22 . H222 . 108.4 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . H231 . 110.3 no
C22 . C23 . H232 . 109.1 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 108.9 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
####################################################################### 
# 
# 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_compound20
_database_code_depnum_ccdc_archive 'CCDC 1885903'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code mgc7


_chemical_name_systematic        
;
Mg{(tBu2pz)2CHSiMe2NiPr}({N(SiMe3)2}
;

_chemical_melting_point          ?

_cell_length_a                   13.9372(2)
_cell_length_b                   15.2750(2)
_cell_length_c                   20.1552(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4290.85(9)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C37 H68 Mg1 N6 Si3'
_chemical_formula_moiety         'C37 H68 Mg1 N6 Si3'
_chemical_compound_source        ?
_chemical_formula_weight         705.55


_cell_measurement_reflns_used    5381
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.157

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            9765
_reflns_number_total             5371
_diffrn_reflns_av_R_equivalents  0.022


_diffrn_reflns_theta_min         5.137
_diffrn_reflns_theta_max         27.483
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        26.934
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.25


_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_number_parameters     424

_refine_ls_wR_factor_ref         0.0372
_refine_ls_goodness_of_fit_ref   1.1189

_refine_ls_R_factor_all          0.0461
_refine_ls_wR_factor_all         0.0421

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                4450
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0372

_refine_ls_shift/su_max          0.0006

_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.10 0.916 1.20 0.346 0.365 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg 0.22359(5) 0.48706(5) 0.57005(4) 0.0233 1.0000 Uani . . . . . .
N1 N 0.34344(13) 0.57676(12) 0.60195(10) 0.0239 1.0000 Uani . . . . . .
N2 N 0.43080(13) 0.53519(12) 0.60706(9) 0.0234 1.0000 Uani . . . . . .
N3 N 0.31541(13) 0.42473(12) 0.49442(9) 0.0234 1.0000 Uani . . . . . .
N4 N 0.41085(13) 0.44840(12) 0.50623(9) 0.0237 1.0000 Uani . . . . . .
N5 N 0.25827(14) 0.39559(13) 0.63854(10) 0.0269 1.0000 Uani . . . . . .
N6 N 0.09309(14) 0.52935(13) 0.54006(10) 0.0264 1.0000 Uani . . . . . .
Si1 Si 0.36987(5) 0.35694(4) 0.62530(3) 0.0255 1.0000 Uani . . . . . .
Si2 Si -0.00718(5) 0.48943(5) 0.57870(3) 0.0300 1.0000 Uani . . . . . .
Si3 Si 0.08825(5) 0.60413(4) 0.47725(3) 0.0288 1.0000 Uani . . . . . .
C1 C 0.35362(17) 0.65212(15) 0.63713(11) 0.0250 1.0000 Uani . . . . . .
C2 C 0.44477(17) 0.65586(16) 0.66458(13) 0.0287 1.0000 Uani . . . . . .
C3 C 0.49366(17) 0.58088(15) 0.64591(12) 0.0267 1.0000 Uani . . . . . .
C4 C 0.27688(18) 0.72179(15) 0.64378(12) 0.0272 1.0000 Uani . . . . . .
C5 C 0.17921(18) 0.68135(17) 0.66134(14) 0.0325 1.0000 Uani . . . . . .
C6 C 0.2709(2) 0.77422(17) 0.57868(13) 0.0358 1.0000 Uani . . . . . .
C7 C 0.30509(19) 0.78638(17) 0.69930(14) 0.0339 1.0000 Uani . . . . . .
C8 C 0.59627(18) 0.56162(16) 0.66942(13) 0.0313 1.0000 Uani . . . . . .
C9 C 0.5946(2) 0.5647(2) 0.74637(14) 0.0427 1.0000 Uani . . . . . .
C10 C 0.64174(18) 0.47414(17) 0.64949(14) 0.0360 1.0000 Uani . . . . . .
C11 C 0.66151(19) 0.63609(19) 0.64452(17) 0.0415 1.0000 Uani . . . . . .
C12 C 0.31245(16) 0.39516(15) 0.43202(11) 0.0254 1.0000 Uani . . . . . .
C13 C 0.40365(18) 0.40187(16) 0.40277(12) 0.0302 1.0000 Uani . . . . . .
C14 C 0.46502(17) 0.43446(15) 0.44994(12) 0.0263 1.0000 Uani . . . . . .
C15 C 0.22552(18) 0.35164(16) 0.40138(12) 0.0296 1.0000 Uani . . . . . .
C16 C 0.14244(18) 0.34661(18) 0.44978(13) 0.0346 1.0000 Uani . . . . . .
C17 C 0.1962(2) 0.40028(19) 0.33807(13) 0.0374 1.0000 Uani . . . . . .
C18 C 0.2562(2) 0.25760(17) 0.38254(14) 0.0351 1.0000 Uani . . . . . .
C19 C 0.57131(17) 0.45170(16) 0.44321(13) 0.0301 1.0000 Uani . . . . . .
C20 C 0.59708(19) 0.54084(16) 0.47327(14) 0.0355 1.0000 Uani . . . . . .
C21 C 0.62884(18) 0.37625(16) 0.47503(15) 0.0355 1.0000 Uani . . . . . .
C22 C 0.5979(2) 0.4540(2) 0.36950(15) 0.0426 1.0000 Uani . . . . . .
C23 C 0.43912(16) 0.44803(14) 0.57645(12) 0.0243 1.0000 Uani . . . . . .
C24 C 0.4370(2) 0.33915(19) 0.70478(15) 0.0404 1.0000 Uani . . . . . .
C25 C 0.38502(19) 0.25613(16) 0.57309(15) 0.0374 1.0000 Uani . . . . . .
C26 C 0.20732(16) 0.36388(16) 0.69350(12) 0.0265 1.0000 Uani . . . . . .
C27 C 0.1904(2) 0.27425(17) 0.70333(13) 0.0347 1.0000 Uani . . . . . .
C28 C 0.1388(2) 0.24366(18) 0.75764(14) 0.0417 1.0000 Uani . . . . . .
C29 C 0.1027(2) 0.3010(2) 0.80437(14) 0.0449 1.0000 Uani . . . . . .
C30 C 0.1205(2) 0.3896(2) 0.79638(15) 0.0457 1.0000 Uani . . . . . .
C31 C 0.1709(2) 0.42083(18) 0.74156(14) 0.0368 1.0000 Uani . . . . . .
C32 C -0.0309(2) 0.5446(2) 0.66028(16) 0.0458 1.0000 Uani . . . . . .
C33 C 0.0010(2) 0.36847(17) 0.59498(15) 0.0394 1.0000 Uani . . . . . .
C34 C -0.12192(19) 0.5019(2) 0.52997(17) 0.0523 1.0000 Uani . . . . . .
C35 C 0.0341(2) 0.71217(17) 0.50338(14) 0.0365 1.0000 Uani . . . . . .
C36 C 0.0153(2) 0.5711(2) 0.40241(13) 0.0407 1.0000 Uani . . . . . .
C37 C 0.21230(19) 0.62259(18) 0.44268(13) 0.0354 1.0000 Uani . . . . . .
H21 H 0.4701 0.7037 0.6936 0.0359 1.0000 Uiso R . . . . .
H51 H 0.1299 0.7286 0.6658 0.0419 1.0000 Uiso R . . . . .
H52 H 0.1846 0.6487 0.7042 0.0419 1.0000 Uiso R . . . . .
H53 H 0.1597 0.6400 0.6253 0.0419 1.0000 Uiso R . . . . .
H61 H 0.2206 0.8206 0.5826 0.0453 1.0000 Uiso R . . . . .
H62 H 0.3345 0.8021 0.5696 0.0453 1.0000 Uiso R . . . . .
H63 H 0.2541 0.7338 0.5414 0.0453 1.0000 Uiso R . . . . .
H71 H 0.2544 0.8324 0.7038 0.0427 1.0000 Uiso R . . . . .
H72 H 0.3114 0.7538 0.7421 0.0427 1.0000 Uiso R . . . . .
H73 H 0.3677 0.8147 0.6881 0.0427 1.0000 Uiso R . . . . .
H91 H 0.6600 0.5522 0.7644 0.0526 1.0000 Uiso R . . . . .
H92 H 0.5734 0.6240 0.7612 0.0526 1.0000 Uiso R . . . . .
H93 H 0.5485 0.5196 0.7630 0.0526 1.0000 Uiso R . . . . .
H101 H 0.7081 0.4703 0.6682 0.0431 1.0000 Uiso R . . . . .
H102 H 0.6020 0.4249 0.6672 0.0431 1.0000 Uiso R . . . . .
H103 H 0.6447 0.4702 0.6000 0.0431 1.0000 Uiso R . . . . .
H111 H 0.7290 0.6251 0.6591 0.0515 1.0000 Uiso R . . . . .
H112 H 0.6388 0.6931 0.6632 0.0515 1.0000 Uiso R . . . . .
H113 H 0.6590 0.6385 0.5950 0.0515 1.0000 Uiso R . . . . .
H131 H 0.4208 0.3860 0.3561 0.0369 1.0000 Uiso R . . . . .
H161 H 0.0866 0.3178 0.4275 0.0435 1.0000 Uiso R . . . . .
H162 H 0.1238 0.4068 0.4643 0.0435 1.0000 Uiso R . . . . .
H163 H 0.1620 0.3114 0.4893 0.0435 1.0000 Uiso R . . . . .
H171 H 0.1388 0.3713 0.3179 0.0455 1.0000 Uiso R . . . . .
H172 H 0.1802 0.4624 0.3492 0.0455 1.0000 Uiso R . . . . .
H173 H 0.2506 0.3990 0.3057 0.0455 1.0000 Uiso R . . . . .
H181 H 0.2007 0.2265 0.3617 0.0467 1.0000 Uiso R . . . . .
H182 H 0.2767 0.2255 0.4234 0.0467 1.0000 Uiso R . . . . .
H183 H 0.3108 0.2600 0.3504 0.0467 1.0000 Uiso R . . . . .
H201 H 0.6676 0.5513 0.4688 0.0454 1.0000 Uiso R . . . . .
H202 H 0.5790 0.5418 0.5213 0.0454 1.0000 Uiso R . . . . .
H203 H 0.5612 0.5878 0.4492 0.0454 1.0000 Uiso R . . . . .
H211 H 0.6991 0.3883 0.4706 0.0436 1.0000 Uiso R . . . . .
H212 H 0.6118 0.3709 0.5231 0.0436 1.0000 Uiso R . . . . .
H213 H 0.6128 0.3203 0.4517 0.0436 1.0000 Uiso R . . . . .
H221 H 0.6682 0.4653 0.3645 0.0520 1.0000 Uiso R . . . . .
H222 H 0.5610 0.5021 0.3476 0.0520 1.0000 Uiso R . . . . .
H223 H 0.5814 0.3968 0.3481 0.0520 1.0000 Uiso R . . . . .
H231 H 0.5086 0.4319 0.5779 0.0302 1.0000 Uiso R . . . . .
H251 H 0.4547 0.2411 0.5697 0.0464 1.0000 Uiso R . . . . .
H252 H 0.3497 0.2064 0.5941 0.0464 1.0000 Uiso R . . . . .
H253 H 0.3586 0.2672 0.5277 0.0464 1.0000 Uiso R . . . . .
H271 H 0.2159 0.2312 0.6704 0.0427 1.0000 Uiso R . . . . .
H281 H 0.1277 0.1794 0.7629 0.0525 1.0000 Uiso R . . . . .
H291 H 0.0646 0.2790 0.8430 0.0541 1.0000 Uiso R . . . . .
H301 H 0.0969 0.4321 0.8304 0.0550 1.0000 Uiso R . . . . .
H311 H 0.1812 0.4852 0.7358 0.0456 1.0000 Uiso R . . . . .
H321 H -0.0899 0.5188 0.6806 0.0578 1.0000 Uiso R . . . . .
H322 H 0.0248 0.5356 0.6908 0.0578 1.0000 Uiso R . . . . .
H323 H -0.0408 0.6087 0.6529 0.0578 1.0000 Uiso R . . . . .
H331 H -0.0589 0.3482 0.6176 0.0505 1.0000 Uiso R . . . . .
H332 H 0.0575 0.3567 0.6242 0.0505 1.0000 Uiso R . . . . .
H333 H 0.0089 0.3362 0.5521 0.0505 1.0000 Uiso R . . . . .
H341 H -0.1767 0.4771 0.5559 0.0647 1.0000 Uiso R . . . . .
H342 H -0.1337 0.5654 0.5213 0.0647 1.0000 Uiso R . . . . .
H343 H -0.1160 0.4700 0.4868 0.0647 1.0000 Uiso R . . . . .
H361 H 0.0167 0.6188 0.3685 0.0517 1.0000 Uiso R . . . . .
H362 H -0.0525 0.5602 0.4165 0.0517 1.0000 Uiso R . . . . .
H363 H 0.0427 0.5163 0.3829 0.0517 1.0000 Uiso R . . . . .
H371 H 0.2086 0.6665 0.4060 0.0462 1.0000 Uiso R . . . . .
H372 H 0.2555 0.6451 0.4784 0.0462 1.0000 Uiso R . . . . .
H373 H 0.2384 0.5662 0.4250 0.0462 1.0000 Uiso R . . . . .
H241 H 0.4302 0.3921 0.7335 0.0514 1.0000 Uiso R . . . . .
H242 H 0.5064 0.3288 0.6950 0.0514 1.0000 Uiso R . . . . .
H243 H 0.4099 0.2871 0.7283 0.0514 1.0000 Uiso R . . . . .
H351 H 0.0331 0.7531 0.4647 0.0479 1.0000 Uiso R . . . . .
H352 H 0.0739 0.7379 0.5398 0.0479 1.0000 Uiso R . . . . .
H353 H -0.0329 0.7027 0.5197 0.0479 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3444(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 . 2.254(2) yes
Mg1 . N3 . 2.206(2) yes
Mg1 . N5 . 2.023(2) yes
Mg1 . N6 . 2.023(2) yes
N1 . N2 . 1.377(3) yes
N1 . C1 . 1.359(3) yes
N2 . C3 . 1.367(3) yes
N2 . C23 . 1.472(3) yes
N3 . N4 . 1.399(3) yes
N3 . C12 . 1.337(3) yes
N4 . C14 . 1.379(3) yes
N4 . C23 . 1.469(3) yes
N5 . Si1 . 1.685(2) yes
N5 . C26 . 1.402(3) yes
N6 . Si2 . 1.712(2) yes
N6 . Si3 . 1.706(2) yes
Si1 . C23 . 1.959(2) yes
Si1 . C24 . 1.875(3) yes
Si1 . C25 . 1.877(3) yes
Si2 . C32 . 1.877(3) yes
Si2 . C33 . 1.880(3) yes
Si2 . C34 . 1.886(3) yes
Si3 . C35 . 1.890(3) yes
Si3 . C36 . 1.888(3) yes
Si3 . C37 . 1.885(3) yes
C1 . C2 . 1.387(3) yes
C1 . C4 . 1.515(3) yes
C2 . C3 . 1.385(3) yes
C2 . H21 . 1.000 no
C3 . C8 . 1.535(3) yes
C4 . C5 . 1.536(3) yes
C4 . C6 . 1.539(3) yes
C4 . C7 . 1.543(3) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.552(4) yes
C8 . C10 . 1.532(4) yes
C8 . C11 . 1.540(4) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.405(3) yes
C12 . C15 . 1.514(3) yes
C13 . C14 . 1.372(4) yes
C13 . H131 . 1.000 no
C14 . C19 . 1.511(3) yes
C15 . C16 . 1.516(4) yes
C15 . C17 . 1.532(4) yes
C15 . C18 . 1.546(4) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.533(4) yes
C19 . C21 . 1.544(4) yes
C19 . C22 . 1.532(4) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.403(4) yes
C26 . C31 . 1.397(4) yes
C27 . C28 . 1.390(4) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.382(4) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.385(4) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.394(4) yes
C30 . H301 . 1.000 no
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C34 . H343 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C35 . H353 . 1.000 no
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C36 . H363 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C37 . H373 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mg1 . N3 . 91.70(7) yes
N1 . Mg1 . N5 . 92.76(8) yes
N3 . Mg1 . N5 . 92.00(8) yes
N1 . Mg1 . N6 . 123.88(8) yes
N3 . Mg1 . N6 . 116.93(8) yes
N5 . Mg1 . N6 . 129.76(8) yes
Mg1 . N1 . N2 . 113.34(13) yes
Mg1 . N1 . C1 . 137.81(15) yes
N2 . N1 . C1 . 105.02(17) yes
N1 . N2 . C3 . 111.97(17) yes
N1 . N2 . C23 . 117.09(17) yes
C3 . N2 . C23 . 130.66(19) yes
Mg1 . N3 . N4 . 108.81(13) yes
Mg1 . N3 . C12 . 141.07(16) yes
N4 . N3 . C12 . 106.06(18) yes
N3 . N4 . C14 . 109.91(18) yes
N3 . N4 . C23 . 114.71(17) yes
C14 . N4 . C23 . 130.17(19) yes
Mg1 . N5 . Si1 . 110.77(10) yes
Mg1 . N5 . C26 . 131.05(16) yes
Si1 . N5 . C26 . 118.13(16) yes
Mg1 . N6 . Si2 . 118.96(11) yes
Mg1 . N6 . Si3 . 118.11(11) yes
Si2 . N6 . Si3 . 122.93(12) yes
N5 . Si1 . C23 . 106.59(10) yes
N5 . Si1 . C24 . 112.10(12) yes
C23 . Si1 . C24 . 106.65(11) yes
N5 . Si1 . C25 . 118.69(11) yes
C23 . Si1 . C25 . 104.21(11) yes
C24 . Si1 . C25 . 107.70(13) yes
N6 . Si2 . C32 . 112.47(12) yes
N6 . Si2 . C33 . 112.34(12) yes
C32 . Si2 . C33 . 107.41(14) yes
N6 . Si2 . C34 . 114.78(12) yes
C32 . Si2 . C34 . 105.17(16) yes
C33 . Si2 . C34 . 103.95(15) yes
N6 . Si3 . C35 . 113.19(11) yes
N6 . Si3 . C36 . 115.78(12) yes
C35 . Si3 . C36 . 103.96(12) yes
N6 . Si3 . C37 . 109.76(11) yes
C35 . Si3 . C37 . 109.80(13) yes
C36 . Si3 . C37 . 103.79(13) yes
N1 . C1 . C2 . 109.8(2) yes
N1 . C1 . C4 . 124.6(2) yes
C2 . C1 . C4 . 125.6(2) yes
C1 . C2 . C3 . 108.0(2) yes
C1 . C2 . H21 . 125.9 no
C3 . C2 . H21 . 126.2 no
C2 . C3 . N2 . 105.22(19) yes
C2 . C3 . C8 . 122.2(2) yes
N2 . C3 . C8 . 132.5(2) yes
C1 . C4 . C5 . 111.32(19) yes
C1 . C4 . C6 . 109.2(2) yes
C5 . C4 . C6 . 111.0(2) yes
C1 . C4 . C7 . 109.5(2) yes
C5 . C4 . C7 . 108.4(2) yes
C6 . C4 . C7 . 107.4(2) yes
C4 . C5 . H51 . 109.8 no
C4 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.1 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.8 no
C4 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.4 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.6 no
C4 . C7 . H72 . 109.2 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C3 . C8 . C9 . 106.8(2) yes
C3 . C8 . C10 . 118.1(2) yes
C9 . C8 . C10 . 107.1(2) yes
C3 . C8 . C11 . 107.9(2) yes
C9 . C8 . C11 . 108.2(2) yes
C10 . C8 . C11 . 108.3(2) yes
C8 . C9 . H91 . 110.2 no
C8 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 108.9 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.5 no
C8 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 109.6 no
C8 . C11 . H112 . 109.4 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . C13 . 110.0(2) yes
N3 . C12 . C15 . 123.8(2) yes
C13 . C12 . C15 . 125.8(2) yes
C12 . C13 . C14 . 107.4(2) yes
C12 . C13 . H131 . 126.4 no
C14 . C13 . H131 . 126.2 no
N4 . C14 . C13 . 106.5(2) yes
N4 . C14 . C19 . 125.7(2) yes
C13 . C14 . C19 . 127.7(2) yes
C12 . C15 . C16 . 111.8(2) yes
C12 . C15 . C17 . 109.9(2) yes
C16 . C15 . C17 . 110.9(2) yes
C12 . C15 . C18 . 106.7(2) yes
C16 . C15 . C18 . 108.8(2) yes
C17 . C15 . C18 . 108.7(2) yes
C15 . C16 . H161 . 109.1 no
C15 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.4 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 109.6 no
C15 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.3 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.3 no
C15 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C14 . C19 . C20 . 110.4(2) yes
C14 . C19 . C21 . 110.0(2) yes
C20 . C19 . C21 . 112.2(2) yes
C14 . C19 . C22 . 109.2(2) yes
C20 . C19 . C22 . 107.9(2) yes
C21 . C19 . C22 . 107.1(2) yes
C19 . C20 . H201 . 109.6 no
C19 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.1 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.5 no
C19 . C21 . H212 . 109.8 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.1 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.8 no
C19 . C22 . H222 . 108.6 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 110.0 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
N2 . C23 . N4 . 112.29(18) yes
N2 . C23 . Si1 . 113.15(15) yes
N4 . C23 . Si1 . 110.78(15) yes
N2 . C23 . H231 . 106.7 no
N4 . C23 . H231 . 106.8 no
Si1 . C23 . H231 . 106.8 no
Si1 . C24 . H241 . 109.3 no
Si1 . C24 . H242 . 109.8 no
H241 . C24 . H242 . 109.5 no
Si1 . C24 . H243 . 109.4 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.6 no
Si1 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N5 . C26 . C27 . 122.3(2) yes
N5 . C26 . C31 . 121.1(2) yes
C27 . C26 . C31 . 116.6(2) yes
C26 . C27 . C28 . 121.8(3) yes
C26 . C27 . H271 . 119.2 no
C28 . C27 . H271 . 119.1 no
C27 . C28 . C29 . 120.8(3) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 119.6 no
C28 . C29 . C30 . 118.4(3) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 121.0 no
C29 . C30 . C31 . 121.1(3) yes
C29 . C30 . H301 . 119.7 no
C31 . C30 . H301 . 119.1 no
C26 . C31 . C30 . 121.3(3) yes
C26 . C31 . H311 . 118.7 no
C30 . C31 . H311 . 120.0 no
Si2 . C32 . H321 . 109.0 no
Si2 . C32 . H322 . 109.9 no
H321 . C32 . H322 . 109.5 no
Si2 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
Si2 . C33 . H331 . 109.5 no
Si2 . C33 . H332 . 109.1 no
H331 . C33 . H332 . 109.5 no
Si2 . C33 . H333 . 109.9 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
Si2 . C34 . H341 . 109.7 no
Si2 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
Si2 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
Si3 . C35 . H351 . 109.6 no
Si3 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.5 no
Si3 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
Si3 . C36 . H361 . 109.9 no
Si3 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.5 no
Si3 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
Si3 . C37 . H371 . 109.1 no
Si3 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.5 no
Si3 . C37 . H373 . 109.6 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
####################################################################### 
# 
# 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_(tBupz)2CHSiMe2NHPh
_database_code_depnum_ccdc_archive 'CCDC 1885905'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code adscw34 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
(tBupz)2CHSiMe2NHPh
;
_chemical_name_common            HC(tBupz)2SiMe2N(H)Ph
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C31 H51 N5 Si'
_chemical_formula_sum            'C31 H51 N5 Si'
_chemical_formula_weight         521.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8605(1)
_cell_length_b                   19.3115(2)
_cell_length_c                   19.2772(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.144(1)
_cell_angle_gamma                90.00
_cell_volume                     3272.91(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27760
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
The data collection nominally covered a hemisphere 
of reciprocal Space, by a combination of ω and φ scans.
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            27112
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.10
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7443
_reflns_number_gt                6307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0627P)²+1.2011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7443
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.24106(4) 0.649421(18) 0.498718(18) 0.02586(10) Uani 1 1 d . . .
N1 N 0.11704(13) 0.69023(6) 0.43499(6) 0.0314(3) Uani 1 1 d . . .
H1 H 0.1243 0.7357 0.4349 0.038 Uiso 1 1 calc R . .
N2 N 0.37890(12) 0.78749(5) 0.51006(5) 0.0246(2) Uani 1 1 d . . .
N3 N 0.26367(12) 0.82898(6) 0.47871(6) 0.0268(2) Uani 1 1 d . . .
N4 N 0.39836(12) 0.71305(5) 0.61684(5) 0.0236(2) Uani 1 1 d . . .
N5 N 0.48508(12) 0.65445(5) 0.61903(5) 0.0247(2) Uani 1 1 d . . .
C1 C 0.13697(19) 0.60035(9) 0.56100(8) 0.0426(4) Uani 1 1 d . . .
H1A H 0.0721 0.5653 0.5354 0.064 Uiso 1 1 calc R . .
H1B H 0.0738 0.6323 0.5844 0.064 Uiso 1 1 calc R . .
H1C H 0.2102 0.5776 0.5960 0.064 Uiso 1 1 calc R . .
C2 C 0.37433(19) 0.59203(9) 0.45918(8) 0.0418(4) Uani 1 1 d . . .
H2A H 0.3167 0.5562 0.4313 0.063 Uiso 1 1 calc R . .
H2B H 0.4439 0.5702 0.4963 0.063 Uiso 1 1 calc R . .
H2C H 0.4328 0.6194 0.4290 0.063 Uiso 1 1 calc R . .
C3 C 0.31518(14) 0.73061(6) 0.54977(6) 0.0240(2) Uani 1 1 d . . .
H3 H 0.2198 0.7517 0.5631 0.029 Uiso 1 1 calc R . .
C4 C 0.00770(15) 0.66322(7) 0.38383(7) 0.0275(3) Uani 1 1 d . . .
C5 C -0.01953(18) 0.59221(8) 0.37677(8) 0.0378(3) Uani 1 1 d . . .
H5 H 0.0384 0.5607 0.4072 0.045 Uiso 1 1 calc R . .
C6 C -0.13083(19) 0.56722(9) 0.32563(8) 0.0443(4) Uani 1 1 d . . .
H6 H -0.1477 0.5187 0.3213 0.053 Uiso 1 1 calc R . .
C7 C -0.21734(18) 0.61207(9) 0.28096(8) 0.0427(4) Uani 1 1 d . . .
H7 H -0.2938 0.5947 0.2464 0.051 Uiso 1 1 calc R . .
C8 C -0.19117(16) 0.68248(9) 0.28722(7) 0.0373(3) Uani 1 1 d . . .
H8 H -0.2497 0.7137 0.2567 0.045 Uiso 1 1 calc R . .
C9 C -0.08001(15) 0.70791(7) 0.33783(7) 0.0304(3) Uani 1 1 d . . .
H9 H -0.0631 0.7564 0.3414 0.036 Uiso 1 1 calc R . .
C10 C 0.33026(15) 0.87694(7) 0.44361(7) 0.0290(3) Uani 1 1 d . . .
C11 C 0.48813(16) 0.86681(8) 0.45198(7) 0.0324(3) Uani 1 1 d . . .
H11 H 0.5608 0.8944 0.4324 0.039 Uiso 1 1 calc R . .
C12 C 0.51856(14) 0.80916(7) 0.49412(7) 0.0272(3) Uani 1 1 d . . .
C13 C 0.23670(17) 0.93198(8) 0.40143(8) 0.0352(3) Uani 1 1 d . . .
C14 C 0.0985(3) 0.95097(13) 0.43585(14) 0.0808(8) Uani 1 1 d . . .
H14A H 0.1307 0.9680 0.4833 0.121 Uiso 1 1 calc R . .
H14B H 0.0339 0.9100 0.4381 0.121 Uiso 1 1 calc R . .
H14C H 0.0410 0.9872 0.4085 0.121 Uiso 1 1 calc R . .
C15 C 0.1873(3) 0.90352(11) 0.32778(10) 0.0617(5) Uani 1 1 d . . .
H15A H 0.1229 0.8626 0.3309 0.093 Uiso 1 1 calc R . .
H15B H 0.2775 0.8906 0.3060 0.093 Uiso 1 1 calc R . .
H15C H 0.1300 0.9391 0.2994 0.093 Uiso 1 1 calc R . .
C16 C 0.3354(2) 0.99579(9) 0.39419(12) 0.0569(5) Uani 1 1 d . . .
H16A H 0.3745 1.0131 0.4407 0.085 Uiso 1 1 calc R . .
H16B H 0.2743 1.0318 0.3683 0.085 Uiso 1 1 calc R . .
H16C H 0.4208 0.9833 0.3689 0.085 Uiso 1 1 calc R . .
C17 C 0.67617(15) 0.77945(8) 0.51787(7) 0.0304(3) Uani 1 1 d . . .
C18 C 0.79352(17) 0.82116(10) 0.48260(9) 0.0436(4) Uani 1 1 d . . .
H18A H 0.7692 0.8180 0.4317 0.065 Uiso 1 1 calc R . .
H18B H 0.8954 0.8023 0.4966 0.065 Uiso 1 1 calc R . .
H18C H 0.7907 0.8698 0.4970 0.065 Uiso 1 1 calc R . .
C19 C 0.71824(16) 0.78759(8) 0.59721(8) 0.0355(3) Uani 1 1 d . . .
H19A H 0.6469 0.7609 0.6216 0.053 Uiso 1 1 calc R . .
H19B H 0.7129 0.8366 0.6099 0.053 Uiso 1 1 calc R . .
H19C H 0.8218 0.7704 0.6107 0.053 Uiso 1 1 calc R . .
C20 C 0.68668(18) 0.70368(8) 0.49543(8) 0.0380(3) Uani 1 1 d . . .
H20A H 0.6587 0.7000 0.4448 0.057 Uiso 1 1 calc R . .
H20B H 0.6171 0.6755 0.5194 0.057 Uiso 1 1 calc R . .
H20C H 0.7910 0.6870 0.5078 0.057 Uiso 1 1 calc R . .
C21 C 0.53994(15) 0.64608(7) 0.68604(6) 0.0262(3) Uani 1 1 d . . .
C22 C 0.48561(15) 0.69882(7) 0.72716(7) 0.0277(3) Uani 1 1 d . . .
H22 H 0.5082 0.7043 0.7763 0.033 Uiso 1 1 calc R . .
C23 C 0.39359(14) 0.74086(7) 0.68229(6) 0.0257(3) Uani 1 1 d . . .
C24 C 0.64227(16) 0.58493(7) 0.70752(7) 0.0316(3) Uani 1 1 d . . .
C25 C 0.7718(2) 0.58190(10) 0.66226(10) 0.0521(4) Uani 1 1 d . . .
H25A H 0.7296 0.5786 0.6129 0.078 Uiso 1 1 calc R . .
H25B H 0.8353 0.5412 0.6752 0.078 Uiso 1 1 calc R . .
H25C H 0.8338 0.6239 0.6696 0.078 Uiso 1 1 calc R . .
C26 C 0.5460(2) 0.51879(8) 0.69721(9) 0.0467(4) Uani 1 1 d . . .
H26A H 0.5006 0.5155 0.6483 0.070 Uiso 1 1 calc R . .
H26B H 0.4651 0.5203 0.7276 0.070 Uiso 1 1 calc R . .
H26C H 0.6107 0.4783 0.7092 0.070 Uiso 1 1 calc R . .
C27 C 0.7072(2) 0.59123(9) 0.78471(8) 0.0475(4) Uani 1 1 d . . .
H27A H 0.6236 0.5920 0.8136 0.071 Uiso 1 1 calc R . .
H27B H 0.7660 0.6342 0.7919 0.071 Uiso 1 1 calc R . .
H27C H 0.7735 0.5516 0.7980 0.071 Uiso 1 1 calc R . .
C28 C 0.30133(15) 0.80351(8) 0.69960(7) 0.0322(3) Uani 1 1 d . . .
C29 C 0.33500(19) 0.81721(9) 0.77857(8) 0.0403(3) Uani 1 1 d . . .
H29A H 0.4434 0.8276 0.7906 0.060 Uiso 1 1 calc R . .
H29B H 0.3086 0.7761 0.8043 0.060 Uiso 1 1 calc R . .
H29C H 0.2744 0.8567 0.7911 0.060 Uiso 1 1 calc R . .
C30 C 0.3431(2) 0.86831(8) 0.66043(9) 0.0449(4) Uani 1 1 d . . .
H30A H 0.4523 0.8773 0.6712 0.067 Uiso 1 1 calc R . .
H30B H 0.2858 0.9080 0.6750 0.067 Uiso 1 1 calc R . .
H30C H 0.3178 0.8611 0.6100 0.067 Uiso 1 1 calc R . .
C31 C 0.12991(18) 0.78825(11) 0.68359(10) 0.0541(5) Uani 1 1 d . . .
H31A H 0.1013 0.7864 0.6329 0.081 Uiso 1 1 calc R . .
H31B H 0.0721 0.8250 0.7034 0.081 Uiso 1 1 calc R . .
H31C H 0.1072 0.7437 0.7043 0.081 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 1.7326(12) . ?
Si1 C2 1.8514(16) . ?
Si1 C1 1.8616(16) . ?
Si1 C3 1.9228(13) . ?
N1 C4 1.3948(16) . ?
N1 H1 0.8800 . ?
N2 C12 1.3768(16) . ?
N2 N3 1.3771(15) . ?
N2 C3 1.4896(16) . ?
N3 C10 1.3277(17) . ?
N4 N5 1.3656(15) . ?
N4 C23 1.3767(16) . ?
N4 C3 1.4466(15) . ?
N5 C21 1.3323(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C4 C5 1.396(2) . ?
C4 C9 1.4013(18) . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.4017(19) . ?
C10 C13 1.5201(19) . ?
C11 C12 1.3847(19) . ?
C11 H11 0.9500 . ?
C12 C17 1.5264(18) . ?
C13 C14 1.509(2) . ?
C13 C16 1.527(2) . ?
C13 C15 1.535(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.532(2) . ?
C17 C19 1.5365(19) . ?
C17 C18 1.5389(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4115(18) . ?
C21 C24 1.5148(18) . ?
C22 C23 1.3772(19) . ?
C22 H22 0.9500 . ?
C23 C28 1.5202(18) . ?
C24 C25 1.527(2) . ?
C24 C27 1.532(2) . ?
C24 C26 1.535(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.531(2) . ?
C28 C29 1.5373(19) . ?
C28 C31 1.540(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C2 111.17(7) . . ?
N1 Si1 C1 111.56(7) . . ?
C2 Si1 C1 110.69(8) . . ?
N1 Si1 C3 97.94(6) . . ?
C2 Si1 C3 120.27(7) . . ?
C1 Si1 C3 104.48(7) . . ?
C4 N1 Si1 130.90(10) . . ?
C4 N1 H1 114.5 . . ?
Si1 N1 H1 114.5 . . ?
C12 N2 N3 111.29(10) . . ?
C12 N2 C3 138.37(11) . . ?
N3 N2 C3 110.30(10) . . ?
C10 N3 N2 106.10(10) . . ?
N5 N4 C23 112.10(10) . . ?
N5 N4 C3 116.36(10) . . ?
C23 N4 C3 131.10(11) . . ?
C21 N5 N4 105.46(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C3 N2 116.65(10) . . ?
N4 C3 Si1 111.71(8) . . ?
N2 C3 Si1 117.74(8) . . ?
N4 C3 H3 102.6 . . ?
N2 C3 H3 102.6 . . ?
Si1 C3 H3 102.6 . . ?
N1 C4 C5 122.18(12) . . ?
N1 C4 C9 119.93(12) . . ?
C5 C4 C9 117.89(12) . . ?
C6 C5 C4 120.56(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.85(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 119.17(14) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.44(14) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 121.09(14) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N3 C10 C11 110.14(12) . . ?
N3 C10 C13 120.86(12) . . ?
C11 C10 C13 128.99(12) . . ?
C12 C11 C10 107.37(12) . . ?
C12 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
N2 C12 C11 105.09(11) . . ?
N2 C12 C17 129.27(12) . . ?
C11 C12 C17 125.62(12) . . ?
C14 C13 C10 110.69(13) . . ?
C14 C13 C16 110.46(17) . . ?
C10 C13 C16 109.43(13) . . ?
C14 C13 C15 109.89(18) . . ?
C10 C13 C15 108.55(13) . . ?
C16 C13 C15 107.76(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 C20 111.09(12) . . ?
C12 C17 C19 111.08(11) . . ?
C20 C17 C19 111.29(12) . . ?
C12 C17 C18 108.30(12) . . ?
C20 C17 C18 107.89(12) . . ?
C19 C17 C18 107.01(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 110.38(11) . . ?
N5 C21 C24 119.57(11) . . ?
C22 C21 C24 130.04(12) . . ?
C23 C22 C21 106.81(11) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
N4 C23 C22 105.21(11) . . ?
N4 C23 C28 126.18(12) . . ?
C22 C23 C28 128.59(12) . . ?
C21 C24 C25 109.92(12) . . ?
C21 C24 C27 110.08(12) . . ?
C25 C24 C27 109.86(14) . . ?
C21 C24 C26 108.00(12) . . ?
C25 C24 C26 109.84(14) . . ?
C27 C24 C26 109.11(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 C30 111.88(12) . . ?
C23 C28 C29 108.12(12) . . ?
C30 C28 C29 108.59(12) . . ?
C23 C28 C31 110.34(12) . . ?
C30 C28 C31 110.51(15) . . ?
C29 C28 C31 107.24(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 N1 C4 62.19(15) . . . . ?
C1 Si1 N1 C4 -61.88(15) . . . . ?
C3 Si1 N1 C4 -170.95(13) . . . . ?
C12 N2 N3 C10 -0.49(14) . . . . ?
C3 N2 N3 C10 -178.72(10) . . . . ?
C23 N4 N5 C21 -1.95(14) . . . . ?
C3 N4 N5 C21 -175.19(10) . . . . ?
N5 N4 C3 N2 -103.00(12) . . . . ?
C23 N4 C3 N2 85.33(16) . . . . ?
N5 N4 C3 Si1 36.51(13) . . . . ?
C23 N4 C3 Si1 -135.16(12) . . . . ?
C12 N2 C3 N4 42.6(2) . . . . ?
N3 N2 C3 N4 -139.84(11) . . . . ?
C12 N2 C3 Si1 -94.38(16) . . . . ?
N3 N2 C3 Si1 83.14(11) . . . . ?
N1 Si1 C3 N4 167.09(9) . . . . ?
C2 Si1 C3 N4 -72.67(11) . . . . ?
C1 Si1 C3 N4 52.30(10) . . . . ?
N1 Si1 C3 N2 -53.89(10) . . . . ?
C2 Si1 C3 N2 66.35(11) . . . . ?
C1 Si1 C3 N2 -168.68(10) . . . . ?
Si1 N1 C4 C5 0.4(2) . . . . ?
Si1 N1 C4 C9 179.78(10) . . . . ?
N1 C4 C5 C6 179.23(14) . . . . ?
C9 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C8 C9 C4 -0.3(2) . . . . ?
N1 C4 C9 C8 -178.95(13) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
N2 N3 C10 C11 0.02(15) . . . . ?
N2 N3 C10 C13 179.38(12) . . . . ?
N3 C10 C11 C12 0.45(17) . . . . ?
C13 C10 C11 C12 -178.85(14) . . . . ?
N3 N2 C12 C11 0.76(14) . . . . ?
C3 N2 C12 C11 178.26(14) . . . . ?
N3 N2 C12 C17 179.16(13) . . . . ?
C3 N2 C12 C17 -3.3(2) . . . . ?
C10 C11 C12 N2 -0.72(15) . . . . ?
C10 C11 C12 C17 -179.19(13) . . . . ?
N3 C10 C13 C14 33.2(2) . . . . ?
C11 C10 C13 C14 -147.61(19) . . . . ?
N3 C10 C13 C16 155.12(15) . . . . ?
C11 C10 C13 C16 -25.6(2) . . . . ?
N3 C10 C13 C15 -87.52(17) . . . . ?
C11 C10 C13 C15 91.71(19) . . . . ?
N2 C12 C17 C20 59.45(18) . . . . ?
C11 C12 C17 C20 -122.45(15) . . . . ?
N2 C12 C17 C19 -65.00(18) . . . . ?
C11 C12 C17 C19 113.10(15) . . . . ?
N2 C12 C17 C18 177.76(14) . . . . ?
C11 C12 C17 C18 -4.1(2) . . . . ?
N4 N5 C21 C22 1.18(14) . . . . ?
N4 N5 C21 C24 179.87(11) . . . . ?
N5 C21 C22 C23 -0.03(15) . . . . ?
C24 C21 C22 C23 -178.55(13) . . . . ?
N5 N4 C23 C22 1.93(14) . . . . ?
C3 N4 C23 C22 173.88(12) . . . . ?
N5 N4 C23 C28 -176.48(12) . . . . ?
C3 N4 C23 C28 -4.5(2) . . . . ?
C21 C22 C23 N4 -1.11(14) . . . . ?
C21 C22 C23 C28 177.24(13) . . . . ?
N5 C21 C24 C25 51.61(18) . . . . ?
C22 C21 C24 C25 -129.99(16) . . . . ?
N5 C21 C24 C27 172.75(13) . . . . ?
C22 C21 C24 C27 -8.8(2) . . . . ?
N5 C21 C24 C26 -68.22(16) . . . . ?
C22 C21 C24 C26 110.19(16) . . . . ?
N4 C23 C28 C30 -58.61(18) . . . . ?
C22 C23 C28 C30 123.36(15) . . . . ?
N4 C23 C28 C29 -178.14(12) . . . . ?
C22 C23 C28 C29 3.83(19) . . . . ?
N4 C23 C28 C31 64.86(18) . . . . ?
C22 C23 C28 C31 -113.17(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N3 0.88 2.29 3.0506(16) 145.2 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_compound17
_database_code_depnum_ccdc_archive 'CCDC 1885902'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ADS57

_chemical_name_systematic        
;
 Mg{(Me2pz)2CHSiMe2NiPr}({N(SiMe3)2}
;

_chemical_melting_point          ?

_cell_length_a                   10.3686(2)
_cell_length_b                   13.7276(4)
_cell_length_c                   11.7088(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.6864(15)
_cell_angle_gamma                90
_cell_volume                     1526.19(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2


_chemical_formula_sum            'C22 H50 Mg1 N6 Si3'
_chemical_formula_moiety         'C22 H50 Mg1 N6 Si3'
_chemical_compound_source        ?
_chemical_formula_weight         507.24


_cell_measurement_reflns_used    3439
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_min          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.196

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            6618
_reflns_number_total             3604
_diffrn_reflns_av_R_equivalents  0.025


_diffrn_reflns_theta_min         5.222
_diffrn_reflns_theta_max         27.493
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        26.394
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      3.04

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.86
_refine_diff_density_max         0.94


_refine_ls_number_reflns         2428
_refine_ls_number_restraints     33
_refine_ls_number_parameters     173

_refine_ls_wR_factor_ref         0.0607
_refine_ls_goodness_of_fit_ref   1.1675

_refine_ls_R_factor_all          0.0800
_refine_ls_wR_factor_all         0.0746

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                2428
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_gt          0.0607

_refine_ls_shift/su_max          0.002660

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.34 0.745 1.16 0.194 0.309 
;





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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg -0.18258(12) 0.7500 0.19961(11) 0.0208 1.0000 Uani S T . . . .
N1 N -0.0280(2) 0.86073(18) 0.21938(19) 0.0251 1.0000 Uani . . . . . .
N2 N 0.1059(2) 0.83704(18) 0.3007(2) 0.0257 1.0000 Uani . . . . . .
N3 N -0.1549(3) 0.7500 0.3805(3) 0.0319 1.0000 Uani DS TU . . . .
N4 N -0.3500(3) 0.7500 0.0357(3) 0.0239 1.0000 Uani S T . . . .
Si1 Si 0.01558(11) 0.7500 0.47761(9) 0.0248 1.0000 Uani S T . . . .
Si2 Si -0.50881(11) 0.7500 0.04793(10) 0.0270 1.0000 Uani S T . . . .
Si3 Si -0.33443(11) 0.7500 -0.10370(9) 0.0241 1.0000 Uani S T . . . .
C1 C -0.0196(3) 0.9495(2) 0.1773(2) 0.0281 1.0000 Uani . . . . . .
C2 C 0.1198(3) 0.9837(2) 0.2327(3) 0.0356 1.0000 Uani . . . . . .
C3 C 0.1966(3) 0.9112(2) 0.3109(3) 0.0322 1.0000 Uani . . . . . .
C4 C -0.1473(3) 1.0000(2) 0.0863(3) 0.0389 1.0000 Uani . . . . . .
C5 C 0.3497(3) 0.9062(3) 0.3959(3) 0.0457 1.0000 Uani . . . . . .
C6 C 0.1251(4) 0.750000(8) 0.3764(3) 0.0236 1.0000 Uani S T . . . .
C7 C 0.0898(3) 0.8603(3) 0.5767(3) 0.0429 1.0000 Uani . . . . . .
C8 C -0.2671(4) 0.750001(8) 0.4256(4) 0.0637 1.0000 Uani DS TU . . . .
C9 C -0.2660(9) 0.8514(3) 0.4791(8) 0.0767 0.5000 Uani D U . . . .
C91 C -0.2575(9) 0.6891(7) 0.5365(6) 0.0759 0.5000 Uani D U . . . .
C10 C -0.5270(4) 0.8614(3) 0.1324(4) 0.0511 1.0000 Uani . . . . . .
C11 C -0.6703(5) 0.750000(8) -0.1006(4) 0.0493 1.0000 Uani S T . . . .
C12 C -0.4167(3) 0.6415(3) -0.2057(3) 0.0358 1.0000 Uani . . . . . .
C13 C -0.1438(4) 0.750000(8) -0.0804(4) 0.0309 1.0000 Uani S T . . . .
H21 H 0.1557 1.0480 0.2179 0.0444 1.0000 Uiso R . . . . .
H41 H -0.1327 1.0179 0.0095 0.0450 1.0000 Uiso R . . . . .
H42 H -0.2310 0.9561 0.0633 0.0450 1.0000 Uiso R . . . . .
H43 H -0.1643 1.0605 0.1257 0.0450 1.0000 Uiso R . . . . .
H51 H 0.3969 0.9681 0.3890 0.0533 1.0000 Uiso R . . . . .
H52 H 0.3602 0.8973 0.4840 0.0533 1.0000 Uiso R . . . . .
H53 H 0.3942 0.8501 0.3710 0.0533 1.0000 Uiso R . . . . .
H61 H 0.2262 0.7500 0.4362 0.0284 1.0000 Uiso RS . . . . .
H71 H 0.1921 0.8499 0.6295 0.0513 1.0000 Uiso R . . . . .
H72 H 0.0383 0.8718 0.6317 0.0513 1.0000 Uiso R . . . . .
H73 H 0.0784 0.9182 0.5217 0.0513 1.0000 Uiso R . . . . .
H91 H -0.3428 0.8558 0.5099 0.0902 0.5000 Uiso R . . . . .
H92 H -0.2812 0.9019 0.4134 0.0902 0.5000 Uiso R . . . . .
H93 H -0.1730 0.8626 0.5500 0.0902 0.5000 Uiso R . . . . .
H101 H -0.6202 0.8606 0.1389 0.0656 1.0000 Uiso R . . . . .
H102 H -0.5204 0.9206 0.0853 0.0656 1.0000 Uiso R . . . . .
H103 H -0.4498 0.8628 0.2180 0.0656 1.0000 Uiso R . . . . .
H111 H -0.7563 0.7500 -0.0819 0.0619 1.0000 Uiso RS . . . . .
H112 H -0.6702 0.8095 -0.1499 0.0619 1.0000 Uiso R . . . . .
H113 H -0.6702 0.6905 -0.1499 0.0619 1.0000 Uiso R . . . . .
H121 H -0.4030 0.6468 -0.2853 0.0437 1.0000 Uiso R . . . . .
H122 H -0.5198 0.6396 -0.2248 0.0437 1.0000 Uiso R . . . . .
H123 H -0.3711 0.5804 -0.1611 0.0437 1.0000 Uiso R . . . . .
H131 H -0.1372 0.7500 -0.1632 0.0399 1.0000 Uiso RS . . . . .
H132 H -0.0965 0.8095 -0.0326 0.0399 1.0000 Uiso R . . . . .
H133 H -0.0965 0.6905 -0.0326 0.0399 1.0000 Uiso R . . . . .
H911 H -0.3407 0.7006 0.5574 0.0915 0.5000 Uiso R . . . . .
H912 H -0.1690 0.7037 0.6110 0.0915 0.5000 Uiso R . . . . .
H913 H -0.2565 0.6195 0.5115 0.0915 0.5000 Uiso R . . . . .
H81 H -0.3597 0.7500 0.3544 0.0771 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.6011(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 4_565 2.153(2) yes
Mg1 . N1 . 2.153(2) yes
Mg1 . N3 . 2.020(3) yes
Mg1 . N4 . 2.005(3) yes
N1 . N2 . 1.370(3) yes
N1 . C1 . 1.331(4) yes
N2 . C3 . 1.359(4) yes
N2 . C6 . 1.453(3) yes
N3 . Si1 . 1.674(3) yes
N3 . C8 . 1.457(2) yes
N4 . Si2 . 1.709(3) yes
N4 . Si3 . 1.703(3) yes
Si1 . C7 4_565 1.875(3) yes
Si1 . C6 . 1.943(4) yes
Si1 . C7 . 1.875(3) yes
Si2 . C10 4_565 1.872(4) yes
Si2 . C10 . 1.872(4) yes
Si2 . C11 . 1.868(4) yes
Si3 . C12 4_565 1.886(3) yes
Si3 . C12 . 1.886(3) yes
Si3 . C13 . 1.884(4) yes
C1 . C2 . 1.405(4) yes
C1 . C4 . 1.495(4) yes
C2 . C3 . 1.370(5) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.498(4) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.525(2) yes
C8 . C91 . 1.514(2) yes
C8 . H81 . 0.987 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C91 . H93 4_565 1.088 no
C91 . H91 4_565 1.019 no
C91 . H911 . 1.000 no
C91 . H912 . 1.000 no
C91 . H913 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H113 4_565 1.000 no
C11 . H112 4_565 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H133 4_565 1.000 no
C13 . H132 4_565 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 4_565 Mg1 . N1 . 89.84(13) yes
N1 4_565 Mg1 . N3 . 95.81(9) yes
N1 . Mg1 . N3 . 95.81(9) yes
N1 4_565 Mg1 . N4 . 115.07(9) yes
N1 . Mg1 . N4 . 115.07(9) yes
N3 . Mg1 . N4 . 135.02(14) yes
Mg1 . N1 . N2 . 114.19(17) yes
Mg1 . N1 . C1 . 139.81(19) yes
N2 . N1 . C1 . 106.0(2) yes
N1 . N2 . C3 . 110.8(2) yes
N1 . N2 . C6 . 118.1(2) yes
C3 . N2 . C6 . 130.0(2) yes
Mg1 . N3 . Si1 . 112.24(15) yes
Mg1 . N3 . C8 . 125.6(3) yes
Si1 . N3 . C8 . 122.2(3) yes
Mg1 . N4 . Si2 . 114.36(17) yes
Mg1 . N4 . Si3 . 122.56(18) yes
Si2 . N4 . Si3 . 123.08(18) yes
C7 4_565 Si1 . N3 . 118.65(12) yes
C7 4_565 Si1 . C6 . 100.51(13) yes
N3 . Si1 . C6 . 107.59(15) yes
C7 4_565 Si1 . C7 . 107.7(2) yes
N3 . Si1 . C7 . 118.65(12) yes
C6 . Si1 . C7 . 100.51(13) yes
C10 4_565 Si2 . N4 . 110.44(14) yes
C10 4_565 Si2 . C10 . 109.6(3) yes
N4 . Si2 . C10 . 110.44(14) yes
C10 4_565 Si2 . C11 . 104.44(15) yes
N4 . Si2 . C11 . 117.07(19) yes
C10 . Si2 . C11 . 104.44(15) yes
C12 4_565 Si3 . N4 . 114.45(12) yes
C12 4_565 Si3 . C12 . 104.4(2) yes
N4 . Si3 . C12 . 114.45(12) yes
C12 4_565 Si3 . C13 . 105.86(13) yes
N4 . Si3 . C13 . 111.04(17) yes
C12 . Si3 . C13 . 105.86(13) yes
N1 . C1 . C2 . 110.1(3) yes
N1 . C1 . C4 . 121.1(3) yes
C2 . C1 . C4 . 128.8(3) yes
C1 . C2 . C3 . 106.2(3) yes
C1 . C2 . H21 . 126.9 no
C3 . C2 . H21 . 126.9 no
C2 . C3 . N2 . 106.8(3) yes
C2 . C3 . C5 . 130.8(3) yes
N2 . C3 . C5 . 122.4(3) yes
C1 . C4 . H41 . 110.1 no
C1 . C4 . H42 . 109.7 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.0 no
H41 . C4 . H43 . 109.2 no
H42 . C4 . H43 . 109.2 no
C3 . C5 . H51 . 109.2 no
C3 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.4 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N2 . C6 . N2 4_565 110.6(3) yes
N2 . C6 . Si1 . 113.68(18) yes
N2 4_565 C6 . Si1 . 113.68(18) yes
N2 . C6 . H61 . 106.0 no
N2 4_565 C6 . H61 . 106.0 no
Si1 . C6 . H61 . 106.1 no
Si1 . C7 . H71 . 109.7 no
Si1 . C7 . H72 . 109.4 no
H71 . C7 . H72 . 109.5 no
Si1 . C7 . H73 . 109.3 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C9 4_565 C8 . N3 . 105.9(4) yes
C91 4_565 C8 . N3 . 121.6(4) yes
N3 . C8 . C9 . 105.9(4) yes
N3 . C8 . C91 . 121.6(4) yes
C9 . C8 . C91 . 99.5(7) yes
C9 4_565 C8 . H81 . 101.0 no
C91 4_565 C8 . H81 . 115.5 no
N3 . C8 . H81 . 109.9 no
C9 . C8 . H81 . 101.0 no
C91 . C8 . H81 . 115.5 no
C8 . C9 . H91 . 109.1 no
C8 . C9 . H92 . 110.2 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 109.1 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
H93 4_565 C91 . C8 . 104.9 no
H93 4_565 C91 . H91 4_565 101.6 no
C8 . C91 . H91 4_565 108.8 no
H93 4_565 C91 . H911 . 142.3 no
C8 . C91 . H911 . 110.9 no
H91 4_565 C91 . H911 . 56.0 no
H93 4_565 C91 . H912 . 66.5 no
C8 . C91 . H912 . 111.1 no
H91 4_565 C91 . H912 . 140.1 no
H911 . C91 . H912 . 109.5 no
H93 4_565 C91 . H913 . 47.0 no
C8 . C91 . H913 . 106.4 no
H91 4_565 C91 . H913 . 56.1 no
H911 . C91 . H913 . 109.5 no
H912 . C91 . H913 . 109.5 no
Si2 . C10 . H101 . 109.7 no
Si2 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.5 no
Si2 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
H113 4_565 C11 . H112 4_565 109.5 no
H113 4_565 C11 . Si2 . 109.2 no
H112 4_565 C11 . Si2 . 109.2 no
H113 4_565 C11 . H111 . 109.5 no
H112 4_565 C11 . H111 . 109.5 no
Si2 . C11 . H111 . 109.9 no
H112 4_565 C11 . H112 . 109.5 no
Si2 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 109.5 no
H113 4_565 C11 . H113 . 109.5 no
Si2 . C11 . H113 . 109.2 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
Si3 . C12 . H121 . 109.6 no
Si3 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
Si3 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
H133 4_565 C13 . H132 4_565 109.5 no
H133 4_565 C13 . Si3 . 109.4 no
H132 4_565 C13 . Si3 . 109.4 no
H133 4_565 C13 . H131 . 109.5 no
H132 4_565 C13 . H131 . 109.5 no
Si3 . C13 . H131 . 109.7 no
H132 4_565 C13 . H132 . 109.5 no
Si3 . C13 . H132 . 109.4 no
H131 . C13 . H132 . 109.5 no
H133 4_565 C13 . H133 . 109.5 no
Si3 . C13 . H133 . 109.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C91 4_565 H91 . C9 . 49.7 no
C91 4_565 H93 . C9 . 47.7 no
####################################################################### 
# 
# 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_Mg((Me2pz)2CHSiMe2NPh)2
_database_code_depnum_ccdc_archive 'CCDC 1885908'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ads105 

_chemical_name_systematic        
;
Mg{(Me2pz)2CHSiMe2NPh}2
;
_chemical_melting_point          ?


_cell_length_a                   12.4038(2)
_cell_length_b                   18.3606(3)
_cell_length_c                   17.3649(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8103(7)
_cell_angle_gamma                90
_cell_volume                     3954.31(11)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C38 H53 Mg1 N10 Si2'
_chemical_formula_moiety         'C38 H53 Mg1 N10 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         730.38



_cell_measurement_reflns_used    9192
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    0.147

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17767
_reflns_number_total             9000
_diffrn_reflns_av_R_equivalents  0.050


_diffrn_reflns_theta_min         5.103
_diffrn_reflns_theta_max         27.482
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        26.932
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      25.22

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.55
_refine_diff_density_max         0.63



# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_number_parameters     460
_oxford_refine_ls_R_factor_ref   0.0432
_refine_ls_wR_factor_ref         0.0443
_refine_ls_goodness_of_fit_ref   1.1325
_refine_ls_shift/su_max          0.000577


# The values computed from all data 
_oxford_reflns_number_all        9000
_refine_ls_R_factor_all          0.0981
_refine_ls_wR_factor_all         0.0813

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5734
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_gt          0.0482

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.488 0.331 0.372 0.119 0.105 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mg1 Mg 0.47499(6) 0.68735(4) 0.25920(4) 0.0198 1.0000 Uani . . . . . . .
N1 N 0.56611(14) 0.67360(11) 0.14981(11) 0.0228 1.0000 Uani . . . . . . .
N2 N 0.67127(15) 0.65107(11) 0.15380(11) 0.0259 1.0000 Uani . . . . . . .
N3 N 0.55335(15) 0.57236(11) 0.28778(11) 0.0235 1.0000 Uani . . . . . . .
N4 N 0.64914(15) 0.55953(11) 0.25056(11) 0.0233 1.0000 Uani . . . . . . .
N5 N 0.61198(14) 0.73444(11) 0.31961(11) 0.0226 1.0000 Uani . . . . . . .
N6 N 0.34589(15) 0.60783(11) 0.20134(11) 0.0222 1.0000 Uani . . . . . . .
N7 N 0.24220(15) 0.61397(10) 0.22793(11) 0.0214 1.0000 Uani . . . . . . .
N8 N 0.37109(14) 0.67336(11) 0.36297(11) 0.0218 1.0000 Uani . . . . . . .
N9 N 0.26113(14) 0.66891(10) 0.35241(11) 0.0212 1.0000 Uani . . . . . . .
N10 N 0.37926(15) 0.77678(10) 0.21603(11) 0.0222 1.0000 Uani . . . . . . .
Si1 Si 0.73098(5) 0.69119(4) 0.30828(4) 0.0239 1.0000 Uani . . . . . . .
Si2 Si 0.24465(5) 0.76863(3) 0.22732(4) 0.0203 1.0000 Uani . . . . . . .
C1 C 0.54770(19) 0.68897(14) 0.07538(13) 0.0271 1.0000 Uani . . . . . . .
C2 C 0.6414(2) 0.67732(15) 0.03273(15) 0.0360 1.0000 Uani . . . . . . .
C3 C 0.7187(2) 0.65315(16) 0.08404(15) 0.0355 1.0000 Uani . . . . . . .
C4 C 0.4407(2) 0.71243(15) 0.04530(15) 0.0319 1.0000 Uani . . . . . . .
C5 C 0.8348(2) 0.6337(2) 0.07225(19) 0.0560 1.0000 Uani . . . . . . .
C6 C 0.51912(19) 0.50629(13) 0.30937(14) 0.0272 1.0000 Uani . . . . . . .
C7 C 0.5921(2) 0.45270(14) 0.28619(16) 0.0332 1.0000 Uani . . . . . . .
C8 C 0.6738(2) 0.48774(13) 0.24872(15) 0.0285 1.0000 Uani . . . . . . .
C9 C 0.4160(2) 0.49522(15) 0.35091(16) 0.0337 1.0000 Uani . . . . . . .
C10 C 0.7715(2) 0.45977(16) 0.20899(18) 0.0399 1.0000 Uani . . . . . . .
C11 C 0.71257(18) 0.62185(13) 0.22661(14) 0.0239 1.0000 Uani . . . . . . .
C12 C 0.7841(2) 0.63141(15) 0.38723(16) 0.0364 1.0000 Uani . . . . . . .
C13 C 0.8432(2) 0.74990(16) 0.27188(19) 0.0402 1.0000 Uani . . . . . . .
C14 C 0.60594(18) 0.79356(12) 0.37009(13) 0.0215 1.0000 Uani . . . . . . .
C15 C 0.68762(19) 0.81103(14) 0.42499(14) 0.0287 1.0000 Uani . . . . . . .
C16 C 0.6791(2) 0.86993(14) 0.47443(15) 0.0310 1.0000 Uani . . . . . . .
C17 C 0.5894(2) 0.91426(14) 0.47269(15) 0.0317 1.0000 Uani . . . . . . .
C18 C 0.50824(19) 0.89825(14) 0.41982(14) 0.0281 1.0000 Uani . . . . . . .
C19 C 0.51527(18) 0.83981(13) 0.37014(13) 0.0246 1.0000 Uani . . . . . . .
C20 C 0.34330(18) 0.54854(13) 0.15608(13) 0.0230 1.0000 Uani . . . . . . .
C21 C 0.23924(19) 0.51862(13) 0.15339(14) 0.0268 1.0000 Uani . . . . . . .
C22 C 0.17649(18) 0.56092(13) 0.19971(14) 0.0240 1.0000 Uani . . . . . . .
C23 C 0.4398(2) 0.52026(15) 0.11468(16) 0.0325 1.0000 Uani . . . . . . .
C24 C 0.0597(2) 0.55448(15) 0.21858(17) 0.0347 1.0000 Uani . . . . . . .
C25 C 0.38659(19) 0.66441(14) 0.43874(14) 0.0279 1.0000 Uani . . . . . . .
C26 C 0.2882(2) 0.65576(15) 0.47607(14) 0.0318 1.0000 Uani . . . . . . .
C27 C 0.20939(19) 0.65851(13) 0.41994(14) 0.0257 1.0000 Uani . . . . . . .
C28 C 0.4968(2) 0.66263(17) 0.47478(15) 0.0378 1.0000 Uani . . . . . . .
C29 C 0.0896(2) 0.65370(16) 0.42470(15) 0.0327 1.0000 Uani . . . . . . .
C30 C 0.21550(17) 0.67669(12) 0.27541(13) 0.0204 1.0000 Uani . . . . . . .
C31 C 0.1838(2) 0.83463(14) 0.29672(15) 0.0339 1.0000 Uani . . . . . . .
C32 C 0.1553(2) 0.76245(15) 0.13955(15) 0.0335 1.0000 Uani . . . . . . .
C33 C 0.42191(18) 0.83762(13) 0.17858(13) 0.0235 1.0000 Uani . . . . . . .
C34 C 0.3579(2) 0.89073(14) 0.14094(15) 0.0318 1.0000 Uani . . . . . . .
C35 C 0.4023(2) 0.94808(15) 0.10009(16) 0.0361 1.0000 Uani . . . . . . .
C36 C 0.5132(2) 0.95662(14) 0.09598(15) 0.0344 1.0000 Uani . . . . . . .
C37 C 0.5776(2) 0.90653(14) 0.13467(15) 0.0312 1.0000 Uani . . . . . . .
C38 C 0.53411(19) 0.84860(13) 0.17506(14) 0.0264 1.0000 Uani . . . . . . .
H21 H 0.6497 0.6847 -0.0210 0.0464 1.0000 Uiso R . . . . . .
H41 H 0.4407 0.7636 0.0370 0.0410 1.0000 Uiso R . . . . . .
H42 H 0.3877 0.6999 0.0819 0.0410 1.0000 Uiso R . . . . . .
H43 H 0.4260 0.6877 -0.0017 0.0410 1.0000 Uiso R . . . . . .
H51 H 0.8791 0.6654 0.1022 0.0716 1.0000 Uiso R . . . . . .
H52 H 0.8517 0.6388 0.0193 0.0716 1.0000 Uiso R . . . . . .
H53 H 0.8470 0.5848 0.0879 0.0716 1.0000 Uiso R . . . . . .
H71 H 0.5864 0.4018 0.2949 0.0413 1.0000 Uiso R . . . . . .
H91 H 0.4064 0.4448 0.3609 0.0434 1.0000 Uiso R . . . . . .
H92 H 0.4185 0.5212 0.3982 0.0434 1.0000 Uiso R . . . . . .
H93 H 0.3574 0.5126 0.3202 0.0434 1.0000 Uiso R . . . . . .
H101 H 0.7652 0.4088 0.2009 0.0517 1.0000 Uiso R . . . . . .
H102 H 0.8334 0.4695 0.2402 0.0517 1.0000 Uiso R . . . . . .
H103 H 0.7783 0.4836 0.1608 0.0517 1.0000 Uiso R . . . . . .
H111 H 0.7825 0.6035 0.2162 0.0288 1.0000 Uiso R . . . . . .
H121 H 0.8512 0.6111 0.3726 0.0469 1.0000 Uiso R . . . . . .
H122 H 0.8367 0.6185 0.4251 0.0469 1.0000 Uiso R . . . . . .
H123 H 0.7940 0.6597 0.4326 0.0469 1.0000 Uiso R . . . . . .
H124 H 0.7342 0.5933 0.3968 0.0469 1.0000 Uiso R . . . . . .
H131 H 0.8236 0.7692 0.2229 0.0516 1.0000 Uiso R . . . . . .
H132 H 0.9067 0.7214 0.2674 0.0516 1.0000 Uiso R . . . . . .
H133 H 0.8561 0.7887 0.3070 0.0516 1.0000 Uiso R . . . . . .
H151 H 0.7503 0.7813 0.4278 0.0353 1.0000 Uiso R . . . . . .
H161 H 0.7358 0.8797 0.5103 0.0386 1.0000 Uiso R . . . . . .
H171 H 0.5836 0.9545 0.5067 0.0399 1.0000 Uiso R . . . . . .
H181 H 0.4461 0.9285 0.4176 0.0362 1.0000 Uiso R . . . . . .
H191 H 0.4575 0.8304 0.3350 0.0318 1.0000 Uiso R . . . . . .
H211 H 0.2169 0.4770 0.1248 0.0331 1.0000 Uiso R . . . . . .
H231 H 0.4950 0.5082 0.1509 0.0418 1.0000 Uiso R . . . . . .
H232 H 0.4201 0.4781 0.0861 0.0418 1.0000 Uiso R . . . . . .
H233 H 0.4654 0.5566 0.0806 0.0418 1.0000 Uiso R . . . . . .
H241 H 0.0523 0.5484 0.2726 0.0446 1.0000 Uiso R . . . . . .
H242 H 0.0296 0.5136 0.1926 0.0446 1.0000 Uiso R . . . . . .
H243 H 0.0231 0.5975 0.2026 0.0446 1.0000 Uiso R . . . . . .
H261 H 0.2779 0.6491 0.5297 0.0402 1.0000 Uiso R . . . . . .
H281 H 0.5477 0.6481 0.4375 0.0488 1.0000 Uiso R . . . . . .
H282 H 0.5149 0.7098 0.4934 0.0488 1.0000 Uiso R . . . . . .
H283 H 0.4981 0.6290 0.5163 0.0488 1.0000 Uiso R . . . . . .
H291 H 0.0583 0.6976 0.4060 0.0418 1.0000 Uiso R . . . . . .
H292 H 0.0697 0.6464 0.4768 0.0418 1.0000 Uiso R . . . . . .
H293 H 0.0645 0.6140 0.3943 0.0418 1.0000 Uiso R . . . . . .
H301 H 0.1395 0.6749 0.2814 0.0263 1.0000 Uiso R . . . . . .
H311 H 0.1084 0.8263 0.2993 0.0441 1.0000 Uiso R . . . . . .
H312 H 0.1965 0.8830 0.2796 0.0441 1.0000 Uiso R . . . . . .
H313 H 0.2157 0.8281 0.3463 0.0441 1.0000 Uiso R . . . . . .
H321 H 0.0823 0.7583 0.1548 0.0426 1.0000 Uiso R . . . . . .
H322 H 0.1637 0.8050 0.1091 0.0426 1.0000 Uiso R . . . . . .
H323 H 0.1747 0.7208 0.1104 0.0426 1.0000 Uiso R . . . . . .
H341 H 0.2816 0.8871 0.1437 0.0398 1.0000 Uiso R . . . . . .
H351 H 0.3562 0.9818 0.0744 0.0453 1.0000 Uiso R . . . . . .
H361 H 0.5439 0.9955 0.0677 0.0444 1.0000 Uiso R . . . . . .
H371 H 0.6537 0.9121 0.1334 0.0393 1.0000 Uiso R . . . . . .
H381 H 0.5810 0.8156 0.2010 0.0342 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1911(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 . 2.238(2) yes
Mg1 . N5 . 2.164(2) yes
Mg1 . N8 . 2.245(2) yes
Mg1 . N10 . 2.155(2) yes
Mg1 . N6 . 2.379(2) yes
Mg1 . N3 . 2.374(2) yes
N1 . N2 . 1.369(3) yes
N1 . C1 . 1.339(3) yes
N2 . C3 . 1.355(3) yes
N2 . C11 . 1.460(3) yes
N3 . N4 . 1.381(3) yes
N3 . C6 . 1.341(3) yes
N4 . C8 . 1.353(3) yes
N4 . C11 . 1.453(3) yes
N5 . Si1 . 1.6901(19) yes
N5 . C14 . 1.398(3) yes
N6 . N7 . 1.377(3) yes
N6 . C20 . 1.343(3) yes
N7 . C22 . 1.357(3) yes
N7 . C30 . 1.457(3) yes
N8 . N9 . 1.376(3) yes
N8 . C25 . 1.337(3) yes
N9 . C27 . 1.358(3) yes
N9 . C30 . 1.452(3) yes
N10 . Si2 . 1.6906(19) yes
N10 . C33 . 1.400(3) yes
Si1 . C11 . 1.917(2) yes
Si1 . C12 . 1.869(3) yes
Si1 . C13 . 1.877(3) yes
Si2 . C30 . 1.920(2) yes
Si2 . C31 . 1.875(3) yes
Si2 . C32 . 1.875(3) yes
C1 . C2 . 1.403(3) yes
C1 . C4 . 1.483(3) yes
C2 . C3 . 1.374(4) yes
C2 . H21 . 0.950 no
C3 . C5 . 1.500(4) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . C7 . 1.399(3) yes
C6 . C9 . 1.492(3) yes
C7 . C8 . 1.372(4) yes
C7 . H71 . 0.950 no
C8 . C10 . 1.494(4) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C12 . H124 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . C15 . 1.418(3) yes
C14 . C19 . 1.409(3) yes
C15 . C16 . 1.386(4) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.378(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.385(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.380(3) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.403(3) yes
C20 . C23 . 1.498(3) yes
C21 . C22 . 1.369(3) yes
C21 . H211 . 0.950 no
C22 . C24 . 1.494(3) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . C26 . 1.399(3) yes
C25 . C28 . 1.495(3) yes
C26 . C27 . 1.371(3) yes
C26 . H261 . 0.950 no
C27 . C29 . 1.492(3) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . C34 . 1.412(3) yes
C33 . C38 . 1.408(3) yes
C34 . C35 . 1.388(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.388(4) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.386(4) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.388(3) yes
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mg1 . N5 . 93.10(7) yes
N1 . Mg1 . N8 . 166.11(8) yes
N5 . Mg1 . N8 . 96.45(7) yes
N1 . Mg1 . N10 . 94.19(7) yes
N5 . Mg1 . N10 . 106.81(8) yes
N8 . Mg1 . N10 . 92.68(7) yes
N1 . Mg1 . N6 . 85.25(7) yes
N5 . Mg1 . N6 . 165.68(8) yes
N8 . Mg1 . N6 . 83.00(7) yes
N10 . Mg1 . N6 . 87.50(7) yes
N1 . Mg1 . N3 . 82.35(7) yes
N5 . Mg1 . N3 . 86.42(7) yes
N8 . Mg1 . N3 . 88.19(7) yes
N10 . Mg1 . N3 . 166.53(8) yes
N6 . Mg1 . N3 . 79.26(7) yes
Mg1 . N1 . N2 . 118.90(14) yes
Mg1 . N1 . C1 . 135.55(16) yes
N2 . N1 . C1 . 105.18(18) yes
N1 . N2 . C3 . 111.8(2) yes
N1 . N2 . C11 . 118.51(18) yes
C3 . N2 . C11 . 129.3(2) yes
N4 . N3 . C6 . 104.74(19) yes
N4 . N3 . Mg1 . 113.98(14) yes
C6 . N3 . Mg1 . 137.14(16) yes
N3 . N4 . C8 . 111.9(2) yes
N3 . N4 . C11 . 118.21(18) yes
C8 . N4 . C11 . 129.6(2) yes
Mg1 . N5 . Si1 . 115.90(10) yes
Mg1 . N5 . C14 . 124.43(14) yes
Si1 . N5 . C14 . 119.51(15) yes
N7 . N6 . C20 . 104.35(18) yes
N7 . N6 . Mg1 . 115.74(13) yes
C20 . N6 . Mg1 . 139.04(15) yes
N6 . N7 . C22 . 112.27(18) yes
N6 . N7 . C30 . 118.38(18) yes
C22 . N7 . C30 . 129.15(19) yes
Mg1 . N8 . N9 . 118.62(13) yes
Mg1 . N8 . C25 . 136.69(15) yes
N9 . N8 . C25 . 104.61(18) yes
N8 . N9 . C27 . 111.89(18) yes
N8 . N9 . C30 . 119.32(17) yes
C27 . N9 . C30 . 128.78(19) yes
Mg1 . N10 . Si2 . 115.63(10) yes
Mg1 . N10 . C33 . 124.03(15) yes
Si2 . N10 . C33 . 120.31(16) yes
N5 . Si1 . C11 . 107.64(10) yes
N5 . Si1 . C12 . 119.35(11) yes
C11 . Si1 . C12 . 100.94(12) yes
N5 . Si1 . C13 . 114.98(12) yes
C11 . Si1 . C13 . 102.32(12) yes
C12 . Si1 . C13 . 109.19(13) yes
N10 . Si2 . C30 . 108.70(10) yes
N10 . Si2 . C31 . 115.11(11) yes
C30 . Si2 . C31 . 102.05(11) yes
N10 . Si2 . C32 . 118.96(11) yes
C30 . Si2 . C32 . 100.81(11) yes
C31 . Si2 . C32 . 108.85(13) yes
N1 . C1 . C2 . 110.3(2) yes
N1 . C1 . C4 . 122.7(2) yes
C2 . C1 . C4 . 127.0(2) yes
C1 . C2 . C3 . 106.4(2) yes
C1 . C2 . H21 . 126.8 no
C3 . C2 . H21 . 126.7 no
C2 . C3 . N2 . 106.3(2) yes
C2 . C3 . C5 . 130.6(3) yes
N2 . C3 . C5 . 123.1(2) yes
C1 . C4 . H41 . 109.8 no
C1 . C4 . H42 . 108.6 no
H41 . C4 . H42 . 110.0 no
C1 . C4 . H43 . 109.0 no
H41 . C4 . H43 . 110.0 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.2 no
C3 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.6 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.3(2) yes
N3 . C6 . C9 . 122.4(2) yes
C7 . C6 . C9 . 127.3(2) yes
C6 . C7 . C8 . 106.9(2) yes
C6 . C7 . H71 . 126.6 no
C8 . C7 . H71 . 126.4 no
C7 . C8 . N4 . 106.1(2) yes
C7 . C8 . C10 . 131.8(2) yes
N4 . C8 . C10 . 122.0(2) yes
C6 . C9 . H91 . 109.4 no
C6 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 110.0 no
C8 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N2 . C11 . N4 . 110.65(18) yes
N2 . C11 . Si1 . 115.68(17) yes
N4 . C11 . Si1 . 111.75(16) yes
N2 . C11 . H111 . 106.0 no
N4 . C11 . H111 . 106.0 no
Si1 . C11 . H111 . 106.1 no
Si1 . C12 . H121 . 109.6 no
Si1 . C12 . H122 . 152.4 no
H121 . C12 . H122 . 59.4 no
Si1 . C12 . H123 . 109.1 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 58.9 no
Si1 . C12 . H124 . 109.7 no
H121 . C12 . H124 . 109.5 no
H122 . C12 . H124 . 97.9 no
H123 . C12 . H124 . 109.5 no
Si1 . C13 . H131 . 109.5 no
Si1 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . C15 . 123.6(2) yes
N5 . C14 . C19 . 121.2(2) yes
C15 . C14 . C19 . 115.2(2) yes
C14 . C15 . C16 . 122.2(2) yes
C14 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 121.0(2) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 117.9(2) yes
C16 . C17 . H171 . 121.0 no
C18 . C17 . H171 . 121.1 no
C17 . C18 . C19 . 121.8(2) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 119.2 no
C14 . C19 . C18 . 121.8(2) yes
C14 . C19 . H191 . 118.9 no
C18 . C19 . H191 . 119.3 no
N6 . C20 . C21 . 110.6(2) yes
N6 . C20 . C23 . 123.3(2) yes
C21 . C20 . C23 . 126.1(2) yes
C20 . C21 . C22 . 106.8(2) yes
C20 . C21 . H211 . 126.4 no
C22 . C21 . H211 . 126.8 no
C21 . C22 . N7 . 106.0(2) yes
C21 . C22 . C24 . 130.2(2) yes
N7 . C22 . C24 . 123.8(2) yes
C20 . C23 . H231 . 109.6 no
C20 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.5 no
C20 . C23 . H233 . 109.4 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 109.5 no
C22 . C24 . H242 . 109.6 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
N8 . C25 . C26 . 110.8(2) yes
N8 . C25 . C28 . 122.2(2) yes
C26 . C25 . C28 . 127.0(2) yes
C25 . C26 . C27 . 106.5(2) yes
C25 . C26 . H261 . 126.8 no
C27 . C26 . H261 . 126.7 no
C26 . C27 . N9 . 106.2(2) yes
C26 . C27 . C29 . 131.2(2) yes
N9 . C27 . C29 . 122.6(2) yes
C25 . C28 . H281 . 109.5 no
C25 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.3 no
C25 . C28 . H283 . 109.8 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 109.5 no
C27 . C29 . H291 . 109.5 no
C27 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
C27 . C29 . H293 . 109.4 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
N7 . C30 . N9 . 110.77(18) yes
N7 . C30 . Si2 . 113.77(15) yes
N9 . C30 . Si2 . 114.44(15) yes
N7 . C30 . H301 . 105.6 no
N9 . C30 . H301 . 105.7 no
Si2 . C30 . H301 . 105.7 no
Si2 . C31 . H311 . 109.4 no
Si2 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 109.5 no
Si2 . C31 . H313 . 109.6 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
Si2 . C32 . H321 . 109.5 no
Si2 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 109.5 no
Si2 . C32 . H323 . 109.3 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
N10 . C33 . C34 . 123.5(2) yes
N10 . C33 . C38 . 121.0(2) yes
C34 . C33 . C38 . 115.5(2) yes
C33 . C34 . C35 . 122.4(2) yes
C33 . C34 . H341 . 118.7 no
C35 . C34 . H341 . 118.8 no
C34 . C35 . C36 . 120.8(3) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.5 no
C35 . C36 . C37 . 117.7(2) yes
C35 . C36 . H361 . 121.1 no
C37 . C36 . H361 . 121.1 no
C36 . C37 . C38 . 121.9(2) yes
C36 . C37 . H371 . 118.9 no
C38 . C37 . H371 . 119.2 no
C33 . C38 . C37 . 121.6(2) yes
C33 . C38 . H381 . 119.2 no
C37 . C38 . H381 . 119.3 no
####################################################################### 
# 
# 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_compound25
_database_code_depnum_ccdc_archive 'CCDC 1885904'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ads86

_chemical_name_systematic        
;
Zn{(Me2pz)2CHSiMe2NiPr}Me
;

_chemical_melting_point          ?

_cell_length_a                   8.1821(3)
_cell_length_b                   8.8902(3)
_cell_length_c                   14.2556(5)
_cell_angle_alpha                90.1009(14)
_cell_angle_beta                 93.1351(14)
_cell_angle_gamma                96.5529(13)
_cell_volume                     1028.61(6)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C17 H31 N5 Si1 Zn1'
_chemical_formula_moiety         'C17 H31 N5 Si1 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         398.93


_cell_measurement_reflns_used    4346
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.80

_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    1.261

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            8057
_reflns_number_total             4627
_diffrn_reflns_av_R_equivalents  0.024


_diffrn_reflns_theta_min         5.096
_diffrn_reflns_theta_max         27.431
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.511
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              -11
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      1.62

_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.74
_refine_diff_density_max         0.70


_refine_ls_number_reflns         3962
_refine_ls_number_restraints     0
_refine_ls_number_parameters     217

_refine_ls_wR_factor_ref         0.0536
_refine_ls_goodness_of_fit_ref   1.0932

_refine_ls_R_factor_all          0.0560
_refine_ls_wR_factor_all         0.0590

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                3962
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.0536

_refine_ls_shift/su_max          0.001209

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.39 0.480 1.08 0.275E-01 0.187 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.51598(3) 1.02009(3) 0.25058(2) 0.0229 1.0000 Uani . . . . . .
N1 N 0.3758(3) 0.8768(2) 0.14344(15) 0.0232 1.0000 Uani . . . . . .
N2 N 0.3483(3) 0.7266(2) 0.16378(14) 0.0220 1.0000 Uani . . . . . .
N3 N 0.3752(3) 0.8800(2) 0.35110(15) 0.0227 1.0000 Uani . . . . . .
N4 N 0.3503(2) 0.7289(2) 0.33124(15) 0.0219 1.0000 Uani . . . . . .
N5 N 0.7097(3) 0.9115(2) 0.25684(16) 0.0247 1.0000 Uani . . . . . .
Si1 Si 0.66567(8) 0.72172(7) 0.25395(5) 0.0219 1.0000 Uani . . . . . .
C1 C 0.2928(3) 0.8953(3) 0.06190(18) 0.0268 1.0000 Uani . . . . . .
C2 C 0.2131(4) 0.7557(3) 0.02946(19) 0.0321 1.0000 Uani . . . . . .
C3 C 0.2490(3) 0.6496(3) 0.09569(18) 0.0268 1.0000 Uani . . . . . .
C4 C 0.2900(4) 1.0481(3) 0.0191(2) 0.0358 1.0000 Uani . . . . . .
C5 C 0.1964(4) 0.4838(3) 0.1003(2) 0.0371 1.0000 Uani . . . . . .
C6 C 0.2890(3) 0.9001(3) 0.42620(18) 0.0263 1.0000 Uani . . . . . .
C7 C 0.2090(4) 0.7608(3) 0.45438(19) 0.0315 1.0000 Uani . . . . . .
C8 C 0.2490(3) 0.6534(3) 0.39224(18) 0.0259 1.0000 Uani . . . . . .
C9 C 0.2852(4) 1.0539(3) 0.4674(2) 0.0342 1.0000 Uani . . . . . .
C10 C 0.1965(4) 0.4874(3) 0.3855(2) 0.0396 1.0000 Uani . . . . . .
C11 C 0.4279(3) 0.6739(3) 0.24972(16) 0.0210 1.0000 Uani . . . . . .
C12 C 0.7201(4) 0.6193(3) 0.1464(2) 0.0353 1.0000 Uani . . . . . .
C13 C 0.7386(4) 0.6203(3) 0.3610(2) 0.0357 1.0000 Uani . . . . . .
C14 C 0.8763(3) 0.9842(3) 0.2824(2) 0.0304 1.0000 Uani . . . . . .
C15 C 1.0060(4) 0.9299(4) 0.2230(3) 0.0445 1.0000 Uani . . . . . .
C16 C 0.8838(4) 1.1548(4) 0.2756(3) 0.0493 1.0000 Uani . . . . . .
C17 C 0.4622(4) 1.2318(3) 0.2494(2) 0.0369 1.0000 Uani . . . . . .
H21 H 0.1437 0.7365 -0.0302 0.0377 1.0000 Uiso R . . . . .
H41 H 0.3865 1.1165 0.0463 0.0449 1.0000 Uiso R . . . . .
H42 H 0.1856 1.0883 0.0352 0.0449 1.0000 Uiso R . . . . .
H43 H 0.2953 1.0408 -0.0507 0.0432 1.0000 Uiso R . . . . .
H51 H 0.1242 0.4509 0.0434 0.0448 1.0000 Uiso R . . . . .
H52 H 0.1341 0.4613 0.1580 0.0448 1.0000 Uiso R . . . . .
H53 H 0.2960 0.4280 0.1027 0.0448 1.0000 Uiso R . . . . .
H71 H 0.1373 0.7427 0.5088 0.0373 1.0000 Uiso R . . . . .
H91 H 0.3663 1.1274 0.4362 0.0430 1.0000 Uiso R . . . . .
H92 H 0.1721 1.0851 0.4566 0.0430 1.0000 Uiso R . . . . .
H93 H 0.3146 1.0521 0.5364 0.0413 1.0000 Uiso R . . . . .
H101 H 0.1226 0.4561 0.4373 0.0490 1.0000 Uiso R . . . . .
H102 H 0.2961 0.4317 0.3911 0.0490 1.0000 Uiso R . . . . .
H103 H 0.1361 0.4630 0.3235 0.0490 1.0000 Uiso R . . . . .
H111 H 0.4048 0.5610 0.2494 0.0257 1.0000 Uiso R . . . . .
H121 H 0.6882 0.5080 0.1532 0.0445 1.0000 Uiso R . . . . .
H122 H 0.8415 0.6391 0.1390 0.0445 1.0000 Uiso R . . . . .
H123 H 0.6597 0.6566 0.0899 0.0445 1.0000 Uiso R . . . . .
H131 H 0.7069 0.5090 0.3525 0.0440 1.0000 Uiso R . . . . .
H132 H 0.8611 0.6414 0.3703 0.0440 1.0000 Uiso R . . . . .
H133 H 0.6860 0.6566 0.4172 0.0440 1.0000 Uiso R . . . . .
H141 H 0.9037 0.9593 0.3494 0.0380 1.0000 Uiso R . . . . .
H151 H 1.1169 0.9824 0.2435 0.0578 1.0000 Uiso R . . . . .
H152 H 0.9803 0.9530 0.1556 0.0578 1.0000 Uiso R . . . . .
H153 H 1.0062 0.8181 0.2306 0.0578 1.0000 Uiso R . . . . .
H161 H 0.9979 1.2023 0.2936 0.0610 1.0000 Uiso R . . . . .
H162 H 0.8045 1.1927 0.3184 0.0610 1.0000 Uiso R . . . . .
H163 H 0.8535 1.1818 0.2093 0.0610 1.0000 Uiso R . . . . .
H171 H 0.5164 1.2874 0.1964 0.0447 1.0000 Uiso R . . . . .
H172 H 0.5028 1.2823 0.3103 0.0447 1.0000 Uiso R . . . . .
H173 H 0.3400 1.2318 0.2411 0.0447 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7781(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.177(2) yes
Zn1 . N3 . 2.189(2) yes
Zn1 . N5 . 1.946(2) yes
Zn1 . C17 . 1.981(3) yes
N1 . N2 . 1.363(3) yes
N1 . C1 . 1.334(3) yes
N2 . C3 . 1.362(3) yes
N2 . C11 . 1.459(3) yes
N3 . N4 . 1.362(3) yes
N3 . C6 . 1.337(3) yes
N4 . C8 . 1.359(3) yes
N4 . C11 . 1.464(3) yes
N5 . Si1 . 1.685(2) yes
N5 . C14 . 1.467(3) yes
Si1 . C11 . 1.941(2) yes
Si1 . C12 . 1.881(3) yes
Si1 . C13 . 1.877(3) yes
C1 . C2 . 1.400(4) yes
C1 . C4 . 1.492(4) yes
C2 . C3 . 1.380(4) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.490(4) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.403(4) yes
C6 . C9 . 1.491(4) yes
C7 . C8 . 1.380(4) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.491(4) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . C15 . 1.513(4) yes
C14 . C16 . 1.515(4) yes
C14 . H141 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N3 . 85.41(8) yes
N1 . Zn1 . N5 . 96.57(8) yes
N3 . Zn1 . N5 . 96.92(8) yes
N1 . Zn1 . C17 . 113.45(11) yes
N3 . Zn1 . C17 . 112.35(11) yes
N5 . Zn1 . C17 . 138.83(11) yes
Zn1 . N1 . N2 . 116.10(15) yes
Zn1 . N1 . C1 . 137.35(18) yes
N2 . N1 . C1 . 106.3(2) yes
N1 . N2 . C3 . 111.3(2) yes
N1 . N2 . C11 . 117.83(19) yes
C3 . N2 . C11 . 130.9(2) yes
Zn1 . N3 . N4 . 115.81(15) yes
Zn1 . N3 . C6 . 137.94(18) yes
N4 . N3 . C6 . 105.9(2) yes
N3 . N4 . C8 . 111.6(2) yes
N3 . N4 . C11 . 117.98(19) yes
C8 . N4 . C11 . 130.4(2) yes
Zn1 . N5 . Si1 . 113.85(12) yes
Zn1 . N5 . C14 . 123.27(17) yes
Si1 . N5 . C14 . 121.60(18) yes
N5 . Si1 . C11 . 108.21(10) yes
N5 . Si1 . C12 . 117.30(12) yes
C11 . Si1 . C12 . 101.55(12) yes
N5 . Si1 . C13 . 115.41(13) yes
C11 . Si1 . C13 . 103.90(12) yes
C12 . Si1 . C13 . 108.68(14) yes
N1 . C1 . C2 . 109.8(2) yes
N1 . C1 . C4 . 121.3(2) yes
C2 . C1 . C4 . 129.0(2) yes
C1 . C2 . C3 . 106.8(2) yes
C1 . C2 . H21 . 126.7 no
C3 . C2 . H21 . 126.6 no
C2 . C3 . N2 . 105.9(2) yes
C2 . C3 . C5 . 131.2(2) yes
N2 . C3 . C5 . 122.9(2) yes
C1 . C4 . H41 . 108.6 no
C1 . C4 . H42 . 108.3 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 110.1 no
H41 . C4 . H43 . 110.1 no
H42 . C4 . H43 . 110.1 no
C3 . C5 . H51 . 109.6 no
C3 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.3 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.0(2) yes
N3 . C6 . C9 . 121.0(2) yes
C7 . C6 . C9 . 129.0(2) yes
C6 . C7 . C8 . 106.4(2) yes
C6 . C7 . H71 . 126.9 no
C8 . C7 . H71 . 126.7 no
C7 . C8 . N4 . 106.1(2) yes
C7 . C8 . C10 . 130.7(2) yes
N4 . C8 . C10 . 123.2(2) yes
C6 . C9 . H91 . 109.1 no
C6 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.7 no
C8 . C10 . H101 . 109.6 no
C8 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N4 . C11 . N2 . 109.48(19) yes
N4 . C11 . Si1 . 114.05(16) yes
N2 . C11 . Si1 . 112.46(16) yes
N4 . C11 . H111 . 106.8 no
N2 . C11 . H111 . 106.8 no
Si1 . C11 . H111 . 106.8 no
Si1 . C12 . H121 . 109.7 no
Si1 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
Si1 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.4 no
Si1 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.3 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . C15 . 113.0(2) yes
N5 . C14 . C16 . 110.9(2) yes
C15 . C14 . C16 . 109.2(3) yes
N5 . C14 . H141 . 108.0 no
C15 . C14 . H141 . 108.1 no
C16 . C14 . H141 . 107.5 no
C14 . C15 . H151 . 109.7 no
C14 . C15 . H152 . 109.3 no
H151 . C15 . H152 . 109.5 no
C14 . C15 . H153 . 109.4 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.8 no
C14 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 108.7 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
Zn1 . C17 . H171 . 109.6 no
Zn1 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.6 no
Zn1 . C17 . H173 . 109.3 no
H171 . C17 . H173 . 109.6 no
H172 . C17 . H173 . 109.5 no
####################################################################### 
# 
# 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_compound28
_database_code_depnum_ccdc_archive 'CCDC 1885907'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ADSCW42

_chemical_name_systematic        
;
Zn{HC(tBupz)2SiMe2NPh}Me
;

_chemical_melting_point          ?

_cell_length_a                   25.4552(2)
_cell_length_b                   10.72010(10)
_cell_length_c                   25.4576(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.6052(4)
_cell_angle_gamma                90
_cell_volume                     6913.71(10)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8


_chemical_formula_sum            'C32 H53 N5 Si1 Zn1'
_chemical_formula_moiety         'C32 H53 N5 Si1 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         601.27


_cell_measurement_reflns_used    13170
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    0.772

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            24102
_reflns_number_total             15388
_diffrn_reflns_av_R_equivalents  0.045

_diffrn_reflns_theta_min         5.097
_diffrn_reflns_theta_max         27.475
_diffrn_measured_fraction_theta_max 0.973

_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -33
_reflns_limit_h_max              32
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.83


_refine_ls_number_reflns         12573
_refine_ls_number_restraints     0
_refine_ls_number_parameters     704

_refine_ls_wR_factor_ref         0.0541
_refine_ls_goodness_of_fit_ref   0.9883

_refine_ls_R_factor_all          0.0625
_refine_ls_wR_factor_all         0.0699

# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                12573
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_gt          0.0541

_refine_ls_shift/su_max          0.003
_refine_ls_extinction_method     None

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 19.5 -3.89 5.81 1.44 -3.04 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.447484(16) -0.13189(4) -0.149054(17) 0.0188 1.0000 Uani . U . . . .
N1 N 0.43879(15) -0.2235(4) -0.07433(15) 0.0186 1.0000 Uani . . . . . .
N2 N 0.38969(12) -0.2123(3) -0.05702(12) 0.0168 1.0000 Uani . . . . . .
N3 N 0.37673(17) -0.2352(3) -0.18111(18) 0.0201 1.0000 Uani . . . . . .
N4 N 0.34518(16) -0.2662(3) -0.14194(16) 0.0177 1.0000 Uani . . . . . .
N5 N 0.40718(13) 0.0215(3) -0.13729(13) 0.0237 1.0000 Uani . . . . . .
Si1 Si 0.34560(4) -0.00842(11) -0.12048(4) 0.0220 1.0000 Uani . . . . . .
C1 C 0.4703(2) -0.2585(3) -0.0325(2) 0.0176 1.0000 Uani . . . . . .
C2 C 0.44302(19) -0.2685(4) 0.01201(19) 0.0224 1.0000 Uani . . . . . .
C3 C 0.3904(2) -0.2385(4) -0.00364(19) 0.0163 1.0000 Uani . . . . . .
C4 C 0.52934(16) -0.2809(4) -0.03477(17) 0.0205 1.0000 Uani . . . . . .
C5 C 0.53803(17) -0.3694(4) -0.08117(18) 0.0285 1.0000 Uani . . . . . .
C6 C 0.55664(17) -0.1550(4) -0.04137(19) 0.0305 1.0000 Uani . . . . . .
C7 C 0.55373(17) -0.3430(4) 0.01604(18) 0.0292 1.0000 Uani . . . . . .
C8 C 0.3488(2) -0.2264(4) 0.0344(2) 0.0235 1.0000 Uani . . . . . .
C9 C 0.3476(2) -0.3513(4) 0.06494(19) 0.0299 1.0000 Uani . . . . . .
C10 C 0.36692(19) -0.1245(4) 0.07470(18) 0.0259 1.0000 Uani . . . . . .
C11 C 0.29224(16) -0.1949(5) 0.01197(17) 0.0313 1.0000 Uani . . . . . .
C12 C 0.36080(15) -0.3011(4) -0.22338(16) 0.0200 1.0000 Uani . . . . . .
C13 C 0.31793(16) -0.3759(4) -0.21247(16) 0.0239 1.0000 Uani . . . . . .
C14 C 0.30888(16) -0.3540(4) -0.16081(16) 0.0238 1.0000 Uani . . . . . .
C15 C 0.38605(16) -0.2929(4) -0.27451(16) 0.0210 1.0000 Uani . . . . . .
C16 C 0.3986(2) -0.1563(4) -0.28608(17) 0.0298 1.0000 Uani . . . . . .
C17 C 0.43681(18) -0.3700(4) -0.27023(18) 0.0298 1.0000 Uani . . . . . .
C18 C 0.34818(18) -0.3427(5) -0.31984(16) 0.0302 1.0000 Uani . . . . . .
C19 C 0.26937(19) -0.4179(6) -0.12919(18) 0.0398 1.0000 Uani . . . . . .
C20 C 0.2969(2) -0.4723(5) -0.07830(18) 0.0420 1.0000 Uani . . . . . .
C21 C 0.22415(19) -0.3280(7) -0.1193(2) 0.0537 1.0000 Uani . . . . . .
C22 C 0.2449(3) -0.5294(7) -0.1618(2) 0.0611 1.0000 Uani . . . . . .
C23 C 0.34597(15) -0.1813(4) -0.09739(15) 0.0202 1.0000 Uani . . . . . .
C24 C 0.32639(19) 0.0884(4) -0.06443(19) 0.0323 1.0000 Uani . . . . . .
C25 C 0.29011(18) -0.0064(5) -0.17429(19) 0.0362 1.0000 Uani . . . . . .
C26 C 0.42619(19) 0.1397(4) -0.14751(17) 0.0238 1.0000 Uani . . . . . .
C27 C 0.48026(18) 0.1632(4) -0.14542(17) 0.0248 1.0000 Uani . . . . . .
C28 C 0.5006(2) 0.2808(5) -0.15418(17) 0.0316 1.0000 Uani . . . . . .
C29 C 0.4672(2) 0.3817(4) -0.16502(18) 0.0347 1.0000 Uani . . . . . .
C30 C 0.4138(2) 0.3615(5) -0.1667(2) 0.0398 1.0000 Uani . . . . . .
C31 C 0.3932(2) 0.2438(4) -0.1596(2) 0.0267 1.0000 Uani . . . . . .
C32 C 0.51524(14) -0.1418(3) -0.18560(13) 0.0158 1.0000 Uani . U . . . .
H21 H 0.4582 -0.2937 0.0482 0.0261 1.0000 Uiso R . . . . .
H51 H 0.5767 -0.3839 -0.0823 0.0369 1.0000 Uiso R . . . . .
H52 H 0.5200 -0.4508 -0.0761 0.0369 1.0000 Uiso R . . . . .
H53 H 0.5230 -0.3307 -0.1151 0.0369 1.0000 Uiso R . . . . .
H61 H 0.5953 -0.1680 -0.0431 0.0381 1.0000 Uiso R . . . . .
H62 H 0.5411 -0.1141 -0.0746 0.0381 1.0000 Uiso R . . . . .
H63 H 0.5510 -0.1006 -0.0105 0.0381 1.0000 Uiso R . . . . .
H71 H 0.5922 -0.3576 0.0137 0.0381 1.0000 Uiso R . . . . .
H72 H 0.5358 -0.4244 0.0212 0.0381 1.0000 Uiso R . . . . .
H73 H 0.5490 -0.2867 0.0466 0.0381 1.0000 Uiso R . . . . .
H91 H 0.3202 -0.3475 0.0904 0.0371 1.0000 Uiso R . . . . .
H92 H 0.3830 -0.3654 0.0847 0.0371 1.0000 Uiso R . . . . .
H93 H 0.3394 -0.4214 0.0396 0.0371 1.0000 Uiso R . . . . .
H101 H 0.3401 -0.1134 0.1005 0.0356 1.0000 Uiso R . . . . .
H102 H 0.4014 -0.1495 0.0939 0.0356 1.0000 Uiso R . . . . .
H103 H 0.3713 -0.0442 0.0556 0.0356 1.0000 Uiso R . . . . .
H111 H 0.2686 -0.1901 0.0410 0.0404 1.0000 Uiso R . . . . .
H112 H 0.2791 -0.2610 -0.0138 0.0404 1.0000 Uiso R . . . . .
H113 H 0.2924 -0.1126 -0.0065 0.0404 1.0000 Uiso R . . . . .
H131 H 0.2980 -0.4350 -0.2374 0.0311 1.0000 Uiso R . . . . .
H161 H 0.4154 -0.1510 -0.3199 0.0382 1.0000 Uiso R . . . . .
H162 H 0.4233 -0.1222 -0.2566 0.0382 1.0000 Uiso R . . . . .
H163 H 0.3652 -0.1065 -0.2893 0.0382 1.0000 Uiso R . . . . .
H171 H 0.4540 -0.3652 -0.3039 0.0377 1.0000 Uiso R . . . . .
H172 H 0.4617 -0.3376 -0.2405 0.0377 1.0000 Uiso R . . . . .
H173 H 0.4277 -0.4587 -0.2631 0.0377 1.0000 Uiso R . . . . .
H181 H 0.3651 -0.3372 -0.3536 0.0389 1.0000 Uiso R . . . . .
H182 H 0.3395 -0.4317 -0.3127 0.0389 1.0000 Uiso R . . . . .
H183 H 0.3150 -0.2921 -0.3229 0.0389 1.0000 Uiso R . . . . .
H201 H 0.2703 -0.5136 -0.0577 0.0516 1.0000 Uiso R . . . . .
H202 H 0.3234 -0.5353 -0.0877 0.0516 1.0000 Uiso R . . . . .
H203 H 0.3152 -0.4047 -0.0565 0.0516 1.0000 Uiso R . . . . .
H211 H 0.1985 -0.3720 -0.0984 0.0700 1.0000 Uiso R . . . . .
H212 H 0.2058 -0.3007 -0.1539 0.0700 1.0000 Uiso R . . . . .
H213 H 0.2387 -0.2534 -0.0992 0.0700 1.0000 Uiso R . . . . .
H221 H 0.2184 -0.5727 -0.1417 0.0812 1.0000 Uiso R . . . . .
H222 H 0.2739 -0.5888 -0.1681 0.0812 1.0000 Uiso R . . . . .
H223 H 0.2274 -0.4997 -0.1964 0.0812 1.0000 Uiso R . . . . .
H231 H 0.3125 -0.1954 -0.0807 0.0246 1.0000 Uiso R . . . . .
H241 H 0.2898 0.0657 -0.0567 0.0421 1.0000 Uiso R . . . . .
H242 H 0.3515 0.0729 -0.0324 0.0421 1.0000 Uiso R . . . . .
H243 H 0.3275 0.1786 -0.0743 0.0421 1.0000 Uiso R . . . . .
H251 H 0.2562 -0.0252 -0.1591 0.0451 1.0000 Uiso R . . . . .
H252 H 0.2966 -0.0710 -0.2012 0.0451 1.0000 Uiso R . . . . .
H253 H 0.2878 0.0777 -0.1914 0.0451 1.0000 Uiso R . . . . .
H271 H 0.5053 0.0920 -0.1381 0.0314 1.0000 Uiso R . . . . .
H281 H 0.5397 0.2922 -0.1527 0.0397 1.0000 Uiso R . . . . .
H291 H 0.4821 0.4663 -0.1709 0.0449 1.0000 Uiso R . . . . .
H301 H 0.3887 0.4329 -0.1732 0.0484 1.0000 Uiso R . . . . .
H311 H 0.3542 0.2302 -0.1641 0.0277 1.0000 Uiso R . . . . .
H321 H 0.5432 -0.0897 -0.1659 0.0187 1.0000 Uiso R . . . . .
H322 H 0.5274 -0.2305 -0.1862 0.0187 1.0000 Uiso R . . . . .
H323 H 0.5083 -0.1102 -0.2226 0.0187 1.0000 Uiso R . . . . .
Zn101 Zn 0.149174(17) 0.12678(4) 0.051781(16) 0.0180 1.0000 Uani . U . . . .
N101 N 0.07583(15) 0.2246(3) 0.05861(14) 0.0160 1.0000 Uani . . . . . .
N102 N 0.05727(12) 0.2198(3) 0.10768(12) 0.0151 1.0000 Uani . . . . . .
N103 N 0.18059(16) 0.2369(3) 0.11880(16) 0.0138 1.0000 Uani . . . . . .
N104 N 0.14322(16) 0.2746(3) 0.15067(15) 0.0171 1.0000 Uani . . . . . .
N105 N 0.13575(14) -0.0206(3) 0.09546(13) 0.0213 1.0000 Uani . . . . . .
Si101 Si 0.12029(4) 0.01781(10) 0.15649(4) 0.0172 1.0000 Uani . . . . . .
C101 C 0.03434(19) 0.2610(3) 0.0247(2) 0.0150 1.0000 Uani . . . . . .
C102 C -0.00933(17) 0.2763(4) 0.05286(17) 0.0193 1.0000 Uani . . . . . .
C103 C 0.0054(2) 0.2495(3) 0.1046(2) 0.0156 1.0000 Uani . . . . . .
C104 C 0.03853(16) 0.2780(4) -0.03357(16) 0.0196 1.0000 Uani . . . . . .
C105 C 0.08646(17) 0.3571(4) -0.04235(16) 0.0265 1.0000 Uani . . . . . .
C106 C 0.0417(2) 0.1492(4) -0.05849(18) 0.0315 1.0000 Uani . . . . . .
C107 C -0.01137(18) 0.3455(5) -0.05869(17) 0.0312 1.0000 Uani . . . . . .
C108 C -0.03424(19) 0.2471(3) 0.14740(18) 0.0139 1.0000 Uani . . . . . .
C109 C -0.06165(18) 0.3757(4) 0.1470(2) 0.0284 1.0000 Uani . . . . . .
C110 C -0.07482(18) 0.1459(4) 0.13040(18) 0.0266 1.0000 Uani . . . . . .
C111 C -0.01211(16) 0.2192(4) 0.20442(16) 0.0251 1.0000 Uani . . . . . .
C112 C 0.22468(14) 0.3004(4) 0.13599(15) 0.0180 1.0000 Uani . . . . . .
C113 C 0.21515(15) 0.3786(4) 0.17803(16) 0.0221 1.0000 Uani . . . . . .
C114 C 0.16300(15) 0.3602(4) 0.18711(15) 0.0199 1.0000 Uani . . . . . .
C115 C 0.27582(15) 0.2814(5) 0.11076(16) 0.0218 1.0000 Uani . . . . . .
C116 C 0.28679(17) 0.1444(4) 0.1035(2) 0.0307 1.0000 Uani . . . . . .
C117 C 0.27170(19) 0.3505(4) 0.05767(19) 0.0332 1.0000 Uani . . . . . .
C118 C 0.32132(17) 0.3393(5) 0.1474(2) 0.0364 1.0000 Uani . . . . . .
C119 C 0.13113(17) 0.4302(4) 0.22486(17) 0.0269 1.0000 Uani . . . . . .
C120 C 0.08129(17) 0.4857(4) 0.19378(18) 0.0289 1.0000 Uani . . . . . .
C121 C 0.1175(2) 0.3480(5) 0.27107(17) 0.0342 1.0000 Uani . . . . . .
C122 C 0.1645(2) 0.5407(5) 0.2483(2) 0.0426 1.0000 Uani . . . . . .
C123 C 0.09714(14) 0.1902(3) 0.15169(14) 0.0153 1.0000 Uani . . . . . .
C124 C 0.06531(18) -0.0761(4) 0.17853(18) 0.0305 1.0000 Uani . . . . . .
C125 C 0.17448(17) 0.0231(4) 0.21202(17) 0.0282 1.0000 Uani . . . . . .
C126 C 0.14617(18) -0.1403(4) 0.07842(18) 0.0227 1.0000 Uani . . . . . .
C127 C 0.13915(16) -0.1701(4) 0.02396(17) 0.0249 1.0000 Uani . . . . . .
C128 C 0.14962(17) -0.2881(5) 0.0065(2) 0.0285 1.0000 Uani . . . . . .
C129 C 0.1678(2) -0.3820(4) 0.0409(2) 0.0370 1.0000 Uani . . . . . .
C130 C 0.1754(2) -0.3551(4) 0.0941(2) 0.0408 1.0000 Uani . . . . . .
C131 C 0.1657(3) -0.2374(4) 0.1133(3) 0.0352 1.0000 Uani . . . . . .
C132 C 0.18542(14) 0.1198(4) -0.01550(14) 0.0194 1.0000 Uani . U . . . .
H1021 H -0.0456 0.3015 0.0379 0.0245 1.0000 Uiso R . . . . .
H1051 H 0.0893 0.3679 -0.0810 0.0346 1.0000 Uiso R . . . . .
H1052 H 0.0824 0.4407 -0.0257 0.0346 1.0000 Uiso R . . . . .
H1053 H 0.1191 0.3158 -0.0256 0.0346 1.0000 Uiso R . . . . .
H1061 H 0.0445 0.1585 -0.0972 0.0398 1.0000 Uiso R . . . . .
H1062 H 0.0736 0.1047 -0.0418 0.0398 1.0000 Uiso R . . . . .
H1063 H 0.0093 0.1001 -0.0528 0.0398 1.0000 Uiso R . . . . .
H1071 H -0.0091 0.3568 -0.0974 0.0391 1.0000 Uiso R . . . . .
H1072 H -0.0138 0.4290 -0.0416 0.0391 1.0000 Uiso R . . . . .
H1073 H -0.0434 0.2952 -0.0530 0.0391 1.0000 Uiso R . . . . .
H1091 H -0.0877 0.3775 0.1740 0.0368 1.0000 Uiso R . . . . .
H1092 H -0.0345 0.4420 0.1553 0.0368 1.0000 Uiso R . . . . .
H1093 H -0.0804 0.3912 0.1112 0.0368 1.0000 Uiso R . . . . .
H1101 H -0.1016 0.1409 0.1566 0.0318 1.0000 Uiso R . . . . .
H1102 H -0.0929 0.1663 0.0948 0.0318 1.0000 Uiso R . . . . .
H1103 H -0.0563 0.0639 0.1289 0.0318 1.0000 Uiso R . . . . .
H1111 H -0.0414 0.2205 0.2279 0.0347 1.0000 Uiso R . . . . .
H1112 H 0.0147 0.2841 0.2164 0.0347 1.0000 Uiso R . . . . .
H1113 H 0.0050 0.1351 0.2061 0.0347 1.0000 Uiso R . . . . .
H1131 H 0.2408 0.4364 0.1978 0.0254 1.0000 Uiso R . . . . .
H1161 H 0.3205 0.1340 0.0868 0.0414 1.0000 Uiso R . . . . .
H1162 H 0.2896 0.1006 0.1383 0.0414 1.0000 Uiso R . . . . .
H1163 H 0.2570 0.1078 0.0799 0.0414 1.0000 Uiso R . . . . .
H1171 H 0.3051 0.3391 0.0405 0.0410 1.0000 Uiso R . . . . .
H1172 H 0.2660 0.4414 0.0640 0.0410 1.0000 Uiso R . . . . .
H1173 H 0.2413 0.3167 0.0341 0.0410 1.0000 Uiso R . . . . .
H1181 H 0.3555 0.3282 0.1316 0.0456 1.0000 Uiso R . . . . .
H1182 H 0.3144 0.4303 0.1520 0.0456 1.0000 Uiso R . . . . .
H1183 H 0.3234 0.2970 0.1826 0.0456 1.0000 Uiso R . . . . .
H1201 H 0.0596 0.5318 0.2181 0.0370 1.0000 Uiso R . . . . .
H1202 H 0.0928 0.5444 0.1666 0.0370 1.0000 Uiso R . . . . .
H1203 H 0.0598 0.4170 0.1759 0.0370 1.0000 Uiso R . . . . .
H1211 H 0.0965 0.3966 0.2952 0.0447 1.0000 Uiso R . . . . .
H1212 H 0.1509 0.3177 0.2911 0.0447 1.0000 Uiso R . . . . .
H1213 H 0.0963 0.2749 0.2567 0.0447 1.0000 Uiso R . . . . .
H1221 H 0.1442 0.5879 0.2736 0.0535 1.0000 Uiso R . . . . .
H1222 H 0.1981 0.5087 0.2672 0.0535 1.0000 Uiso R . . . . .
H1223 H 0.1728 0.5973 0.2190 0.0535 1.0000 Uiso R . . . . .
H1231 H 0.0808 0.2094 0.1849 0.0186 1.0000 Uiso R . . . . .
H1241 H 0.0580 -0.0493 0.2147 0.0344 1.0000 Uiso R . . . . .
H1242 H 0.0754 -0.1663 0.1792 0.0344 1.0000 Uiso R . . . . .
H1243 H 0.0330 -0.0636 0.1535 0.0344 1.0000 Uiso R . . . . .
H1251 H 0.1595 0.0469 0.2455 0.0342 1.0000 Uiso R . . . . .
H1252 H 0.1912 -0.0612 0.2163 0.0342 1.0000 Uiso R . . . . .
H1253 H 0.2016 0.0857 0.2039 0.0342 1.0000 Uiso R . . . . .
H1271 H 0.1269 -0.1041 -0.0022 0.0301 1.0000 Uiso R . . . . .
H1281 H 0.1436 -0.3069 -0.0321 0.0328 1.0000 Uiso R . . . . .
H1291 H 0.1747 -0.4677 0.0276 0.0420 1.0000 Uiso R . . . . .
H1301 H 0.1891 -0.4226 0.1188 0.0521 1.0000 Uiso R . . . . .
H1311 H 0.1712 -0.2211 0.1522 0.0454 1.0000 Uiso R . . . . .
H1321 H 0.2100 0.0468 -0.0136 0.0236 1.0000 Uiso R . . . . .
H1322 H 0.2063 0.1975 -0.0197 0.0236 1.0000 Uiso R . . . . .
H1323 H 0.1589 0.1091 -0.0469 0.0236 1.0000 Uiso R . . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.171(4) yes
Zn1 . N3 . 2.202(4) yes
Zn1 . N5 . 1.976(3) yes
Zn1 . C32 . 2.041(3) yes
N1 . N2 . 1.371(5) yes
N1 . C1 . 1.323(7) yes
N2 . C3 . 1.386(6) yes
N2 . C23 . 1.477(5) yes
N3 . N4 . 1.380(5) yes
N3 . C12 . 1.318(6) yes
N4 . C14 . 1.373(5) yes
N4 . C23 . 1.452(5) yes
N5 . Si1 . 1.695(3) yes
N5 . C26 . 1.390(5) yes
Si1 . C23 . 1.945(4) yes
Si1 . C24 . 1.868(5) yes
Si1 . C25 . 1.869(4) yes
C1 . C2 . 1.389(7) yes
C1 . C4 . 1.529(6) yes
C2 . C3 . 1.396(7) yes
C2 . H21 . 1.000 no
C3 . C8 . 1.509(7) yes
C4 . C5 . 1.548(6) yes
C4 . C6 . 1.534(6) yes
C4 . C7 . 1.531(6) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.550(6) yes
C8 . C10 . 1.538(7) yes
C8 . C11 . 1.534(7) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.403(5) yes
C12 . C15 . 1.510(5) yes
C13 . C14 . 1.377(5) yes
C13 . H131 . 1.000 no
C14 . C19 . 1.512(6) yes
C15 . C16 . 1.534(6) yes
C15 . C17 . 1.529(6) yes
C15 . C18 . 1.526(6) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.527(7) yes
C19 . C21 . 1.541(8) yes
C19 . C22 . 1.551(7) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.395(6) yes
C26 . C31 . 1.412(6) yes
C27 . C28 . 1.389(6) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.386(8) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.375(8) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.385(7) yes
C30 . H301 . 1.000 no
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C32 . H323 . 1.000 no
Zn101 . N101 . 2.163(4) yes
Zn101 . N103 . 2.163(4) yes
Zn101 . N105 . 1.981(3) yes
Zn101 . C132 . 2.025(4) yes
N101 . N102 . 1.379(5) yes
N101 . C101 . 1.355(6) yes
N102 . C103 . 1.352(6) yes
N102 . C123 . 1.471(4) yes
N103 . N104 . 1.370(5) yes
N103 . C112 . 1.349(5) yes
N104 . C114 . 1.366(5) yes
N104 . C123 . 1.484(5) yes
N105 . Si101 . 1.691(3) yes
N105 . C126 . 1.389(5) yes
Si101 . C123 . 1.939(4) yes
Si101 . C124 . 1.855(4) yes
Si101 . C125 . 1.877(4) yes
C101 . C102 . 1.390(7) yes
C101 . C104 . 1.508(6) yes
C102 . C103 . 1.365(7) yes
C102 . H1021 . 1.000 no
C103 . C108 . 1.556(7) yes
C104 . C105 . 1.521(6) yes
C104 . C106 . 1.525(6) yes
C104 . C107 . 1.546(6) yes
C105 . H1051 . 1.000 no
C105 . H1052 . 1.000 no
C105 . H1053 . 1.000 no
C106 . H1061 . 1.000 no
C106 . H1062 . 1.000 no
C106 . H1063 . 1.000 no
C107 . H1071 . 1.000 no
C107 . H1072 . 1.000 no
C107 . H1073 . 1.000 no
C108 . C109 . 1.545(5) yes
C108 . C110 . 1.531(6) yes
C108 . C111 . 1.534(6) yes
C109 . H1091 . 1.000 no
C109 . H1092 . 1.000 no
C109 . H1093 . 1.000 no
C110 . H1101 . 1.000 no
C110 . H1102 . 1.000 no
C110 . H1103 . 1.000 no
C111 . H1111 . 1.000 no
C111 . H1112 . 1.000 no
C111 . H1113 . 1.000 no
C112 . C113 . 1.399(6) yes
C112 . C115 . 1.521(5) yes
C113 . C114 . 1.384(5) yes
C113 . H1131 . 1.000 no
C114 . C119 . 1.516(5) yes
C115 . C116 . 1.510(6) yes
C115 . C117 . 1.536(6) yes
C115 . C118 . 1.545(6) yes
C116 . H1161 . 1.000 no
C116 . H1162 . 1.000 no
C116 . H1163 . 1.000 no
C117 . H1171 . 1.000 no
C117 . H1172 . 1.000 no
C117 . H1173 . 1.000 no
C118 . H1181 . 1.000 no
C118 . H1182 . 1.000 no
C118 . H1183 . 1.000 no
C119 . C120 . 1.547(6) yes
C119 . C121 . 1.537(6) yes
C119 . C122 . 1.542(6) yes
C120 . H1201 . 1.000 no
C120 . H1202 . 1.000 no
C120 . H1203 . 1.000 no
C121 . H1211 . 1.000 no
C121 . H1212 . 1.000 no
C121 . H1213 . 1.000 no
C122 . H1221 . 1.000 no
C122 . H1222 . 1.000 no
C122 . H1223 . 1.000 no
C123 . H1231 . 1.000 no
C124 . H1241 . 1.000 no
C124 . H1242 . 1.000 no
C124 . H1243 . 1.000 no
C125 . H1251 . 1.000 no
C125 . H1252 . 1.000 no
C125 . H1253 . 1.000 no
C126 . C127 . 1.417(6) yes
C126 . C131 . 1.426(7) yes
C127 . C128 . 1.374(6) yes
C127 . H1271 . 1.000 no
C128 . C129 . 1.384(7) yes
C128 . H1281 . 1.000 no
C129 . C130 . 1.378(8) yes
C129 . H1291 . 1.000 no
C130 . C131 . 1.385(7) yes
C130 . H1301 . 1.000 no
C131 . H1311 . 1.000 no
C132 . H1321 . 1.000 no
C132 . H1322 . 1.000 no
C132 . H1323 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N3 . 86.99(15) yes
N1 . Zn1 . N5 . 98.32(14) yes
N3 . Zn1 . N5 . 93.25(14) yes
N1 . Zn1 . C32 . 122.59(14) yes
N3 . Zn1 . C32 . 120.12(14) yes
N5 . Zn1 . C32 . 125.94(14) yes
Zn1 . N1 . N2 . 114.6(3) yes
Zn1 . N1 . C1 . 136.7(3) yes
N2 . N1 . C1 . 105.4(4) yes
N1 . N2 . C3 . 111.8(3) yes
N1 . N2 . C23 . 116.4(3) yes
C3 . N2 . C23 . 131.7(3) yes
Zn1 . N3 . N4 . 111.5(3) yes
Zn1 . N3 . C12 . 138.4(3) yes
N4 . N3 . C12 . 107.9(4) yes
N3 . N4 . C14 . 109.3(4) yes
N3 . N4 . C23 . 116.7(3) yes
C14 . N4 . C23 . 131.3(3) yes
Zn1 . N5 . Si1 . 112.80(19) yes
Zn1 . N5 . C26 . 122.3(3) yes
Si1 . N5 . C26 . 124.5(3) yes
N5 . Si1 . C23 . 106.21(17) yes
N5 . Si1 . C24 . 113.9(2) yes
C23 . Si1 . C24 . 107.01(19) yes
N5 . Si1 . C25 . 117.7(2) yes
C23 . Si1 . C25 . 102.3(2) yes
C24 . Si1 . C25 . 108.5(2) yes
N1 . C1 . C2 . 111.5(4) yes
N1 . C1 . C4 . 122.3(4) yes
C2 . C1 . C4 . 126.2(5) yes
C1 . C2 . C3 . 106.9(5) yes
C1 . C2 . H21 . 126.3 no
C3 . C2 . H21 . 126.8 no
C2 . C3 . N2 . 104.3(4) yes
C2 . C3 . C8 . 123.4(5) yes
N2 . C3 . C8 . 132.0(4) yes
C1 . C4 . C5 . 109.9(4) yes
C1 . C4 . C6 . 108.9(3) yes
C5 . C4 . C6 . 110.8(3) yes
C1 . C4 . C7 . 110.8(4) yes
C5 . C4 . C7 . 107.6(4) yes
C6 . C4 . C7 . 108.9(4) yes
C4 . C5 . H51 . 109.4 no
C4 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.5 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 110.0 no
C4 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.0 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.7 no
C4 . C7 . H72 . 109.7 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 108.9 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C3 . C8 . C9 . 107.3(4) yes
C3 . C8 . C10 . 107.8(4) yes
C9 . C8 . C10 . 107.3(4) yes
C3 . C8 . C11 . 118.2(4) yes
C9 . C8 . C11 . 108.3(4) yes
C10 . C8 . C11 . 107.5(4) yes
C8 . C9 . H91 . 109.8 no
C8 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 109.8 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 110.1 no
C8 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.2 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 110.3 no
C8 . C11 . H112 . 109.3 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 108.7 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . C13 . 109.1(4) yes
N3 . C12 . C15 . 123.4(4) yes
C13 . C12 . C15 . 127.5(4) yes
C12 . C13 . C14 . 107.3(4) yes
C12 . C13 . H131 . 126.4 no
C14 . C13 . H131 . 126.3 no
C13 . C14 . N4 . 106.4(4) yes
C13 . C14 . C19 . 127.8(4) yes
N4 . C14 . C19 . 125.8(4) yes
C12 . C15 . C16 . 109.6(3) yes
C12 . C15 . C17 . 109.6(3) yes
C16 . C15 . C17 . 109.9(4) yes
C12 . C15 . C18 . 109.9(3) yes
C16 . C15 . C18 . 108.5(3) yes
C17 . C15 . C18 . 109.4(4) yes
C15 . C16 . H161 . 109.5 no
C15 . C16 . H162 . 109.4 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 110.3 no
C15 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 108.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.6 no
C15 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C14 . C19 . C20 . 110.6(4) yes
C14 . C19 . C21 . 110.5(5) yes
C20 . C19 . C21 . 112.8(4) yes
C14 . C19 . C22 . 108.5(4) yes
C20 . C19 . C22 . 106.6(5) yes
C21 . C19 . C22 . 107.6(5) yes
C19 . C20 . H201 . 109.7 no
C19 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 110.1 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.2 no
C19 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.8 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.9 no
C19 . C22 . H222 . 108.2 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 110.3 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
N2 . C23 . N4 . 110.8(3) yes
N2 . C23 . Si1 . 113.9(3) yes
N4 . C23 . Si1 . 111.2(3) yes
N2 . C23 . H231 . 106.6 no
N4 . C23 . H231 . 106.9 no
Si1 . C23 . H231 . 107.0 no
Si1 . C24 . H241 . 109.5 no
Si1 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 109.5 no
Si1 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.5 no
Si1 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.7 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N5 . C26 . C27 . 121.2(4) yes
N5 . C26 . C31 . 123.4(4) yes
C27 . C26 . C31 . 115.4(4) yes
C26 . C27 . C28 . 122.7(4) yes
C26 . C27 . H271 . 118.5 no
C28 . C27 . H271 . 118.8 no
C27 . C28 . C29 . 120.6(5) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 118.0(5) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 121.7 no
C29 . C30 . C31 . 121.6(5) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 118.4 no
C26 . C31 . C30 . 121.7(5) yes
C26 . C31 . H311 . 118.2 no
C30 . C31 . H311 . 120.1 no
Zn1 . C32 . H321 . 109.5 no
Zn1 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.5 no
Zn1 . C32 . H323 . 109.4 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
N101 . Zn101 . N103 . 85.84(14) yes
N101 . Zn101 . N105 . 98.27(13) yes
N103 . Zn101 . N105 . 93.62(13) yes
N101 . Zn101 . C132 . 123.65(14) yes
N103 . Zn101 . C132 . 121.58(14) yes
N105 . Zn101 . C132 . 124.28(15) yes
Zn101 . N101 . N102 . 115.4(2) yes
Zn101 . N101 . C101 . 135.5(3) yes
N102 . N101 . C101 . 105.9(3) yes
N101 . N102 . C103 . 111.0(3) yes
N101 . N102 . C123 . 115.2(3) yes
C103 . N102 . C123 . 133.7(3) yes
Zn101 . N103 . N104 . 113.8(3) yes
Zn101 . N103 . C112 . 139.8(3) yes
N104 . N103 . C112 . 105.2(3) yes
N103 . N104 . C114 . 111.7(4) yes
N103 . N104 . C123 . 115.2(3) yes
C114 . N104 . C123 . 129.6(3) yes
Zn101 . N105 . Si101 . 112.98(17) yes
Zn101 . N105 . C126 . 120.9(3) yes
Si101 . N105 . C126 . 125.5(3) yes
N105 . Si101 . C123 . 105.69(16) yes
N105 . Si101 . C124 . 113.34(19) yes
C123 . Si101 . C124 . 107.61(18) yes
N105 . Si101 . C125 . 118.65(19) yes
C123 . Si101 . C125 . 102.44(18) yes
C124 . Si101 . C125 . 108.0(2) yes
N101 . C101 . C102 . 108.5(4) yes
N101 . C101 . C104 . 122.4(4) yes
C102 . C101 . C104 . 129.1(4) yes
C101 . C102 . C103 . 108.4(4) yes
C101 . C102 . H1021 . 126.1 no
C103 . C102 . H1021 . 125.5 no
C102 . C103 . N102 . 106.2(4) yes
C102 . C103 . C108 . 122.9(4) yes
N102 . C103 . C108 . 130.7(4) yes
C101 . C104 . C105 . 110.3(4) yes
C101 . C104 . C106 . 108.1(3) yes
C105 . C104 . C106 . 111.6(4) yes
C101 . C104 . C107 . 109.2(4) yes
C105 . C104 . C107 . 108.5(4) yes
C106 . C104 . C107 . 109.1(4) yes
C104 . C105 . H1051 . 110.1 no
C104 . C105 . H1052 . 108.6 no
H1051 . C105 . H1052 . 109.5 no
C104 . C105 . H1053 . 109.6 no
H1051 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 109.5 no
C104 . C106 . H1061 . 109.4 no
C104 . C106 . H1062 . 109.2 no
H1061 . C106 . H1062 . 109.5 no
C104 . C106 . H1063 . 109.8 no
H1061 . C106 . H1063 . 109.5 no
H1062 . C106 . H1063 . 109.5 no
C104 . C107 . H1071 . 109.9 no
C104 . C107 . H1072 . 108.9 no
H1071 . C107 . H1072 . 109.5 no
C104 . C107 . H1073 . 109.6 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
C103 . C108 . C109 . 107.7(3) yes
C103 . C108 . C110 . 106.3(3) yes
C109 . C108 . C110 . 109.8(4) yes
C103 . C108 . C111 . 117.5(4) yes
C109 . C108 . C111 . 107.7(4) yes
C110 . C108 . C111 . 107.7(3) yes
C108 . C109 . H1091 . 110.0 no
C108 . C109 . H1092 . 109.3 no
H1091 . C109 . H1092 . 109.5 no
C108 . C109 . H1093 . 109.1 no
H1091 . C109 . H1093 . 109.5 no
H1092 . C109 . H1093 . 109.5 no
C108 . C110 . H1101 . 109.6 no
C108 . C110 . H1102 . 109.8 no
H1101 . C110 . H1102 . 109.5 no
C108 . C110 . H1103 . 109.0 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
C108 . C111 . H1111 . 109.7 no
C108 . C111 . H1112 . 109.2 no
H1111 . C111 . H1112 . 109.5 no
C108 . C111 . H1113 . 109.5 no
H1111 . C111 . H1113 . 109.5 no
H1112 . C111 . H1113 . 109.5 no
N103 . C112 . C113 . 110.5(3) yes
N103 . C112 . C115 . 121.0(3) yes
C113 . C112 . C115 . 128.6(4) yes
C112 . C113 . C114 . 106.5(3) yes
C112 . C113 . H1131 . 127.0 no
C114 . C113 . H1131 . 126.5 no
C113 . C114 . N104 . 106.2(3) yes
C113 . C114 . C119 . 128.1(4) yes
N104 . C114 . C119 . 125.4(4) yes
C112 . C115 . C116 . 111.0(3) yes
C112 . C115 . C117 . 108.6(3) yes
C116 . C115 . C117 . 111.1(4) yes
C112 . C115 . C118 . 108.2(3) yes
C116 . C115 . C118 . 109.2(4) yes
C117 . C115 . C118 . 108.7(4) yes
C115 . C116 . H1161 . 109.7 no
C115 . C116 . H1162 . 110.2 no
H1161 . C116 . H1162 . 109.5 no
C115 . C116 . H1163 . 108.5 no
H1161 . C116 . H1163 . 109.5 no
H1162 . C116 . H1163 . 109.5 no
C115 . C117 . H1171 . 109.7 no
C115 . C117 . H1172 . 109.1 no
H1171 . C117 . H1172 . 109.5 no
C115 . C117 . H1173 . 109.6 no
H1171 . C117 . H1173 . 109.5 no
H1172 . C117 . H1173 . 109.5 no
C115 . C118 . H1181 . 109.8 no
C115 . C118 . H1182 . 109.4 no
H1181 . C118 . H1182 . 109.5 no
C115 . C118 . H1183 . 109.2 no
H1181 . C118 . H1183 . 109.5 no
H1182 . C118 . H1183 . 109.5 no
C114 . C119 . C120 . 109.2(3) yes
C114 . C119 . C121 . 112.1(4) yes
C120 . C119 . C121 . 112.1(4) yes
C114 . C119 . C122 . 108.5(4) yes
C120 . C119 . C122 . 107.2(4) yes
C121 . C119 . C122 . 107.6(4) yes
C119 . C120 . H1201 . 110.5 no
C119 . C120 . H1202 . 108.3 no
H1201 . C120 . H1202 . 109.5 no
C119 . C120 . H1203 . 109.6 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
C119 . C121 . H1211 . 110.2 no
C119 . C121 . H1212 . 109.4 no
H1211 . C121 . H1212 . 109.5 no
C119 . C121 . H1213 . 108.8 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.5 no
C119 . C122 . H1221 . 109.8 no
C119 . C122 . H1222 . 109.6 no
H1221 . C122 . H1222 . 109.5 no
C119 . C122 . H1223 . 109.0 no
H1221 . C122 . H1223 . 109.5 no
H1222 . C122 . H1223 . 109.5 no
N104 . C123 . N102 . 110.0(3) yes
N104 . C123 . Si101 . 110.3(2) yes
N102 . C123 . Si101 . 115.9(2) yes
N104 . C123 . H1231 . 106.4 no
N102 . C123 . H1231 . 106.7 no
Si101 . C123 . H1231 . 107.0 no
Si101 . C124 . H1241 . 109.7 no
Si101 . C124 . H1242 . 109.3 no
H1241 . C124 . H1242 . 109.5 no
Si101 . C124 . H1243 . 109.4 no
H1241 . C124 . H1243 . 109.5 no
H1242 . C124 . H1243 . 109.5 no
Si101 . C125 . H1251 . 109.5 no
Si101 . C125 . H1252 . 109.2 no
H1251 . C125 . H1252 . 109.5 no
Si101 . C125 . H1253 . 109.7 no
H1251 . C125 . H1253 . 109.5 no
H1252 . C125 . H1253 . 109.5 no
N105 . C126 . C127 . 120.3(4) yes
N105 . C126 . C131 . 123.0(4) yes
C127 . C126 . C131 . 116.6(4) yes
C126 . C127 . C128 . 120.9(4) yes
C126 . C127 . H1271 . 119.5 no
C128 . C127 . H1271 . 119.6 no
C127 . C128 . C129 . 121.9(4) yes
C127 . C128 . H1281 . 119.2 no
C129 . C128 . H1281 . 119.0 no
C128 . C129 . C130 . 118.4(4) yes
C128 . C129 . H1291 . 120.9 no
C130 . C129 . H1291 . 120.8 no
C129 . C130 . C131 . 121.7(5) yes
C129 . C130 . H1301 . 118.3 no
C131 . C130 . H1301 . 119.9 no
C126 . C131 . C130 . 120.5(5) yes
C126 . C131 . H1311 . 119.7 no
C130 . C131 . H1311 . 119.8 no
Zn101 . C132 . H1321 . 108.8 no
Zn101 . C132 . H1322 . 110.6 no
H1321 . C132 . H1322 . 108.7 no
Zn101 . C132 . H1323 . 110.6 no
H1321 . C132 . H1323 . 108.7 no
H1322 . C132 . H1323 . 109.5 no
####################################################################### 
# 
# 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_compound27
_database_code_depnum_ccdc_archive 'CCDC 1885906'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ads68

_oxford_structure_analysis_title '5132119 ADS68'
_chemical_name_systematic        
;
Zn{(Me2pz)2CHSiMe2NPh}Me
;


_chemical_melting_point          ?

_cell_length_a                   8.97360(10)
_cell_length_b                   25.8526(5)
_cell_length_c                   10.3274(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.1053(8)
_cell_angle_gamma                90
_cell_volume                     2249.86(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C20 H29 N5 Si1 Zn1'
_chemical_formula_moiety         'C20 H29 N5 Si1 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         432.95


_cell_measurement_reflns_used    4983
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.158

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.79
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            9721
_reflns_number_total             5099
_diffrn_reflns_av_R_equivalents  0.038


_diffrn_reflns_theta_min         5.142
_diffrn_reflns_theta_max         27.480
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -11
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              33
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   2.26
_oxford_diffrn_Wilson_scale      14.94

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.28


_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_number_parameters     244

_refine_ls_wR_factor_ref         0.0307
_refine_ls_goodness_of_fit_ref   1.1239

_refine_ls_R_factor_all          0.0709
_refine_ls_wR_factor_all         0.0549

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                2980
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_gt          0.0307

_refine_ls_shift/su_max          0.002

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.510 0.305 0.419 0.130 0.132 
;




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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.90917(3) 0.600893(12) 0.28781(3) 0.0287 1.0000 Uani . . . . . .
N1 N 0.7738(2) 0.53209(8) 0.2827(2) 0.0299 1.0000 Uani . . . . . .
N2 N 0.6121(2) 0.53840(7) 0.2333(2) 0.0258 1.0000 Uani . . . . . .
N3 N 0.7149(2) 0.62573(8) 0.1092(2) 0.0273 1.0000 Uani . . . . . .
N4 N 0.5657(2) 0.61884(8) 0.1138(2) 0.0254 1.0000 Uani . . . . . .
N5 N 0.8366(2) 0.63861(8) 0.4220(2) 0.0263 1.0000 Uani . . . . . .
Si1 Si 0.64327(8) 0.62764(3) 0.40259(7) 0.0247 1.0000 Uani . . . . . .
C1 C 0.7980(3) 0.48110(10) 0.2808(3) 0.0325 1.0000 Uani . . . . . .
C2 C 0.6525(3) 0.45512(10) 0.2324(3) 0.0343 1.0000 Uani . . . . . .
C3 C 0.5359(3) 0.49235(9) 0.2010(3) 0.0285 1.0000 Uani . . . . . .
C4 C 0.9630(4) 0.45955(12) 0.3258(3) 0.0466 1.0000 Uani . . . . . .
C5 C 0.3601(3) 0.48752(10) 0.1400(3) 0.0374 1.0000 Uani . . . . . .
C6 C 0.6964(3) 0.65454(10) -0.0023(3) 0.0328 1.0000 Uani . . . . . .
C7 C 0.5367(3) 0.66679(10) -0.0673(3) 0.0367 1.0000 Uani . . . . . .
C8 C 0.4546(3) 0.64371(9) 0.0079(3) 0.0293 1.0000 Uani . . . . . .
C9 C 0.8360(4) 0.66868(13) -0.0422(3) 0.0450 1.0000 Uani . . . . . .
C10 C 0.2820(3) 0.64278(11) -0.0124(3) 0.0385 1.0000 Uani . . . . . .
C11 C 0.5503(3) 0.59059(9) 0.2307(2) 0.0247 1.0000 Uani . . . . . .
C12 C 0.6066(3) 0.58468(12) 0.5341(3) 0.0419 1.0000 Uani . . . . . .
C13 C 0.5162(3) 0.68661(11) 0.3740(3) 0.0450 1.0000 Uani . . . . . .
C14 C 0.9337(3) 0.67239(9) 0.5194(2) 0.0245 1.0000 Uani . . . . . .
C15 C 1.0877(3) 0.68416(10) 0.5204(3) 0.0324 1.0000 Uani . . . . . .
C16 C 1.1848(3) 0.71880(11) 0.6138(3) 0.0370 1.0000 Uani . . . . . .
C17 C 1.1355(3) 0.74300(11) 0.7118(3) 0.0383 1.0000 Uani . . . . . .
C18 C 0.9860(3) 0.73144(11) 0.7146(3) 0.0374 1.0000 Uani . . . . . .
C19 C 0.8882(3) 0.69674(10) 0.6212(3) 0.0325 1.0000 Uani . . . . . .
C20 C 1.1155(3) 0.58891(13) 0.2626(4) 0.0480 1.0000 Uani . . . . . .
H21 H 0.6363 0.4169 0.2229 0.0445 1.0000 Uiso R . . . . .
H41 H 0.9844 0.4454 0.2438 0.0567 1.0000 Uiso R . . . . .
H42 H 0.9741 0.4313 0.3946 0.0567 1.0000 Uiso R . . . . .
H43 H 1.0411 0.4876 0.3687 0.0567 1.0000 Uiso R . . . . .
H51 H 0.3301 0.4502 0.1250 0.0459 1.0000 Uiso R . . . . .
H52 H 0.3212 0.5062 0.0498 0.0459 1.0000 Uiso R . . . . .
H53 H 0.3110 0.5031 0.2044 0.0459 1.0000 Uiso R . . . . .
H71 H 0.4903 0.6884 -0.1519 0.0422 1.0000 Uiso R . . . . .
H91 H 0.8373 0.7073 -0.0486 0.0595 1.0000 Uiso R . . . . .
H92 H 0.9325 0.6567 0.0344 0.0595 1.0000 Uiso R . . . . .
H93 H 0.8294 0.6523 -0.1317 0.0595 1.0000 Uiso R . . . . .
H101 H 0.2225 0.6635 -0.0960 0.0459 1.0000 Uiso R . . . . .
H102 H 0.2650 0.6581 0.0704 0.0459 1.0000 Uiso R . . . . .
H103 H 0.2428 0.6063 -0.0249 0.0459 1.0000 Uiso R . . . . .
H111 H 0.4342 0.5872 0.2142 0.0295 1.0000 Uiso R . . . . .
H121 H 0.4897 0.5808 0.5131 0.0537 1.0000 Uiso R . . . . .
H122 H 0.6561 0.6002 0.6278 0.0537 1.0000 Uiso R . . . . .
H123 H 0.6545 0.5499 0.5317 0.0537 1.0000 Uiso R . . . . .
H131 H 0.4052 0.6765 0.3638 0.0534 1.0000 Uiso R . . . . .
H132 H 0.5589 0.7106 0.4543 0.0534 1.0000 Uiso R . . . . .
H133 H 0.5164 0.7044 0.2881 0.0534 1.0000 Uiso R . . . . .
H151 H 1.1272 0.6671 0.4515 0.0383 1.0000 Uiso R . . . . .
H161 H 1.2930 0.7263 0.6110 0.0432 1.0000 Uiso R . . . . .
H171 H 1.2061 0.7682 0.7786 0.0440 1.0000 Uiso R . . . . .
H181 H 0.9481 0.7484 0.7846 0.0444 1.0000 Uiso R . . . . .
H191 H 0.7814 0.6887 0.6266 0.0400 1.0000 Uiso R . . . . .
H201 H 1.1582 0.6227 0.2433 0.0614 1.0000 Uiso R . . . . .
H202 H 1.1916 0.5735 0.3489 0.0614 1.0000 Uiso R . . . . .
H203 H 1.1006 0.5647 0.1837 0.0614 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2565(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.144(2) yes
Zn1 . N3 . 2.155(2) yes
Zn1 . N5 . 1.979(2) yes
Zn1 . C20 . 1.981(3) yes
N1 . N2 . 1.372(3) yes
N1 . C1 . 1.337(3) yes
N2 . C3 . 1.356(3) yes
N2 . C11 . 1.455(3) yes
N3 . N4 . 1.368(3) yes
N3 . C6 . 1.333(3) yes
N4 . C8 . 1.361(3) yes
N4 . C11 . 1.457(3) yes
N5 . Si1 . 1.700(2) yes
N5 . C14 . 1.390(3) yes
Si1 . C11 . 1.936(2) yes
Si1 . C12 . 1.869(3) yes
Si1 . C13 . 1.866(3) yes
C1 . C2 . 1.399(4) yes
C1 . C4 . 1.499(4) yes
C2 . C3 . 1.376(4) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.489(4) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.394(4) yes
C6 . C9 . 1.492(4) yes
C7 . C8 . 1.377(4) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.490(4) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . C15 . 1.412(3) yes
C14 . C19 . 1.402(4) yes
C15 . C16 . 1.384(4) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.386(4) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.384(4) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.387(4) yes
C18 . H181 . 1.000 no
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N3 . 86.63(8) yes
N1 . Zn1 . N5 . 96.08(8) yes
N3 . Zn1 . N5 . 95.07(8) yes
N1 . Zn1 . C20 . 114.48(11) yes
N3 . Zn1 . C20 . 116.86(11) yes
N5 . Zn1 . C20 . 135.78(11) yes
Zn1 . N1 . N2 . 115.37(14) yes
Zn1 . N1 . C1 . 136.43(18) yes
N2 . N1 . C1 . 105.5(2) yes
N1 . N2 . C3 . 111.49(19) yes
N1 . N2 . C11 . 117.66(18) yes
C3 . N2 . C11 . 130.7(2) yes
Zn1 . N3 . N4 . 116.42(15) yes
Zn1 . N3 . C6 . 136.88(17) yes
N4 . N3 . C6 . 105.7(2) yes
N3 . N4 . C8 . 111.4(2) yes
N3 . N4 . C11 . 117.81(19) yes
C8 . N4 . C11 . 130.6(2) yes
Zn1 . N5 . Si1 . 113.81(11) yes
Zn1 . N5 . C14 . 122.75(16) yes
Si1 . N5 . C14 . 123.41(17) yes
N5 . Si1 . C11 . 106.92(10) yes
N5 . Si1 . C12 . 116.16(12) yes
C11 . Si1 . C12 . 104.13(12) yes
N5 . Si1 . C13 . 115.20(13) yes
C11 . Si1 . C13 . 102.23(12) yes
C12 . Si1 . C13 . 110.49(15) yes
N1 . C1 . C2 . 110.0(2) yes
N1 . C1 . C4 . 120.7(2) yes
C2 . C1 . C4 . 129.3(2) yes
C1 . C2 . C3 . 106.8(2) yes
C1 . C2 . H21 . 126.6 no
C3 . C2 . H21 . 126.6 no
C2 . C3 . N2 . 106.1(2) yes
C2 . C3 . C5 . 130.6(2) yes
N2 . C3 . C5 . 123.3(2) yes
C1 . C4 . H41 . 109.3 no
C1 . C4 . H42 . 109.8 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.6 no
H41 . C4 . H43 . 109.3 no
H42 . C4 . H43 . 109.3 no
C3 . C5 . H51 . 109.7 no
C3 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.2 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.2(2) yes
N3 . C6 . C9 . 120.6(2) yes
C7 . C6 . C9 . 129.2(3) yes
C6 . C7 . C8 . 106.9(2) yes
C6 . C7 . H71 . 126.8 no
C8 . C7 . H71 . 126.3 no
C7 . C8 . N4 . 105.8(2) yes
C7 . C8 . C10 . 131.3(2) yes
N4 . C8 . C10 . 122.9(2) yes
C6 . C9 . H91 . 107.0 no
C6 . C9 . H92 . 106.7 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 111.3 no
H91 . C9 . H93 . 111.1 no
H92 . C9 . H93 . 111.1 no
C8 . C10 . H101 . 109.5 no
C8 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.6 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N4 . C11 . N2 . 109.65(19) yes
N4 . C11 . Si1 . 112.20(15) yes
N2 . C11 . Si1 . 113.61(16) yes
N4 . C11 . H111 . 107.0 no
N2 . C11 . H111 . 106.9 no
Si1 . C11 . H111 . 107.1 no
Si1 . C12 . H121 . 109.5 no
Si1 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.5 no
Si1 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.6 no
Si1 . C13 . H132 . 109.6 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . C15 . 120.6(2) yes
N5 . C14 . C19 . 123.6(2) yes
C15 . C14 . C19 . 115.8(2) yes
C14 . C15 . C16 . 121.6(3) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.3 no
C15 . C16 . C17 . 121.3(2) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 118.2(2) yes
C16 . C17 . H171 . 120.8 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 120.8(3) yes
C17 . C18 . H181 . 119.5 no
C19 . C18 . H181 . 119.7 no
C14 . C19 . C18 . 122.3(2) yes
C14 . C19 . H191 . 118.6 no
C18 . C19 . H191 . 119.1 no
Zn1 . C20 . H201 . 109.2 no
Zn1 . C20 . H202 . 109.2 no
H201 . C20 . H202 . 109.5 no
Zn1 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.7 no
H202 . C20 . H203 . 109.7 no
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1885909'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code adscw56

_chemical_name_systematic        
;
Mg{HC(tBupz)2SiMe2NiPr}Me
;

_chemical_melting_point          ?

_cell_length_a                   16.9775(3)
_cell_length_b                   19.4673(3)
_cell_length_c                   20.6194(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6814.8(2)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8


_chemical_formula_sum            'C29 H55 Mg1 N5 Si1'
_chemical_formula_moiety         'C29 H55 Mg1 N5 Si1'
_chemical_compound_source        ?
_chemical_formula_weight         526.18


_cell_measurement_reflns_used    8117
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_min          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.110

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            15190
_reflns_number_total             7709
_diffrn_reflns_av_R_equivalents  0.044


_diffrn_reflns_theta_min         5.115
_diffrn_reflns_theta_max         27.483
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        26.659
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.25
_oxford_diffrn_Wilson_scale      40.05

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.21


_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_number_parameters     325

_refine_ls_wR_factor_ref         0.0428
_refine_ls_goodness_of_fit_ref   1.1009

_refine_ls_R_factor_all          0.0856
_refine_ls_wR_factor_all         0.0888

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                4207
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_gt          0.0428

_refine_ls_shift/su_max          0.000547
_refine_ls_extinction_method     None

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.396 0.223 0.172 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg 0.31080(4) 0.38245(3) 0.61229(3) 0.0232 1.0000 Uani . . . . . .
N1 N 0.35173(9) 0.31965(8) 0.69307(7) 0.0235 1.0000 Uani . . . . . .
N2 N 0.33395(9) 0.34682(7) 0.75303(7) 0.0211 1.0000 Uani . . . . . .
N3 N 0.33668(9) 0.46839(7) 0.67753(7) 0.0217 1.0000 Uani . . . . . .
N4 N 0.29733(8) 0.46546(7) 0.73573(7) 0.0201 1.0000 Uani . . . . . .
N5 N 0.19486(9) 0.37639(9) 0.63077(8) 0.0291 1.0000 Uani . . . . . .
Si1 Si 0.17632(3) 0.36445(3) 0.70943(2) 0.0235 1.0000 Uani . . . . . .
C1 C 0.40206(11) 0.26811(9) 0.70415(9) 0.0241 1.0000 Uani . . . . . .
C2 C 0.41642(11) 0.26203(9) 0.77061(9) 0.0248 1.0000 Uani . . . . . .
C3 C 0.37231(10) 0.31215(9) 0.80129(9) 0.0223 1.0000 Uani . . . . . .
C4 C 0.43547(12) 0.22503(10) 0.6491(1) 0.0294 1.0000 Uani . . . . . .
C5 C 0.49381(14) 0.26854(12) 0.60969(11) 0.0418 1.0000 Uani . . . . . .
C6 C 0.36803(14) 0.19898(12) 0.60607(11) 0.0414 1.0000 Uani . . . . . .
C7 C 0.47986(14) 0.16297(11) 0.67701(11) 0.0401 1.0000 Uani . . . . . .
C8 C 0.36823(11) 0.32759(10) 0.87338(9) 0.0257 1.0000 Uani . . . . . .
C9 C 0.28582(12) 0.31219(11) 0.90099(10) 0.0325 1.0000 Uani . . . . . .
C10 C 0.39338(12) 0.40216(10) 0.88610(10) 0.0295 1.0000 Uani . . . . . .
C11 C 0.42653(13) 0.27993(11) 0.90829(10) 0.0349 1.0000 Uani . . . . . .
C12 C 0.35971(11) 0.53400(9) 0.67069(9) 0.0246 1.0000 Uani . . . . . .
C13 C 0.33340(12) 0.57235(10) 0.72315(9) 0.0289 1.0000 Uani . . . . . .
C14 C 0.29310(11) 0.52852(9) 0.76422(9) 0.0238 1.0000 Uani . . . . . .
C15 C 0.40755(12) 0.55771(10) 0.61251(9) 0.0301 1.0000 Uani . . . . . .
C16 C 0.47612(13) 0.50861(13) 0.60092(11) 0.0418 1.0000 Uani . . . . . .
C17 C 0.35496(15) 0.56112(13) 0.55236(11) 0.0432 1.0000 Uani . . . . . .
C18 C 0.44011(18) 0.62954(13) 0.62579(12) 0.0551 1.0000 Uani . . . . . .
C19 C 0.24948(12) 0.55281(10) 0.82514(9) 0.0272 1.0000 Uani . . . . . .
C20 C 0.20938(12) 0.49827(10) 0.86751(9) 0.0300 1.0000 Uani . . . . . .
C21 C 0.30816(14) 0.59299(12) 0.86751(11) 0.0407 1.0000 Uani . . . . . .
C22 C 0.18442(14) 0.60212(12) 0.80196(12) 0.0433 1.0000 Uani . . . . . .
C23 C 0.26930(10) 0.39701(8) 0.75599(9) 0.0203 1.0000 Uani . . . . . .
C24 C 0.16721(13) 0.27360(10) 0.73938(11) 0.0348 1.0000 Uani . . . . . .
C25 C 0.08806(12) 0.41106(12) 0.74218(11) 0.0357 1.0000 Uani . . . . . .
C26 C 0.13209(13) 0.38285(15) 0.58303(11) 0.0468 1.0000 Uani . . . . . .
C27 C 0.13591(18) 0.32588(18) 0.53323(13) 0.0703 1.0000 Uani . . . . . .
C28 C 0.1353(2) 0.45295(18) 0.54980(15) 0.0769 1.0000 Uani . . . . . .
C29 C 0.35724(13) 0.37344(10) 0.51591(9) 0.0309 1.0000 Uani . . . . . .
H21 H 0.4520 0.2280 0.7920 0.0316 1.0000 Uiso R . . . . .
H51 H 0.5158 0.2405 0.5733 0.0548 1.0000 Uiso R . . . . .
H52 H 0.5376 0.2839 0.6387 0.0548 1.0000 Uiso R . . . . .
H53 H 0.4661 0.3096 0.5916 0.0548 1.0000 Uiso R . . . . .
H61 H 0.3901 0.1708 0.5698 0.0537 1.0000 Uiso R . . . . .
H62 H 0.3314 0.1701 0.6325 0.0537 1.0000 Uiso R . . . . .
H63 H 0.3387 0.2391 0.5878 0.0537 1.0000 Uiso R . . . . .
H71 H 0.5017 0.1350 0.6405 0.0537 1.0000 Uiso R . . . . .
H72 H 0.5240 0.1793 0.7052 0.0537 1.0000 Uiso R . . . . .
H73 H 0.4429 0.1342 0.7032 0.0537 1.0000 Uiso R . . . . .
H91 H 0.2847 0.3229 0.9484 0.0434 1.0000 Uiso R . . . . .
H92 H 0.2459 0.3411 0.8780 0.0434 1.0000 Uiso R . . . . .
H93 H 0.2733 0.2625 0.8942 0.0434 1.0000 Uiso R . . . . .
H101 H 0.3903 0.4120 0.9336 0.0391 1.0000 Uiso R . . . . .
H102 H 0.4487 0.4090 0.8708 0.0391 1.0000 Uiso R . . . . .
H103 H 0.3576 0.4341 0.8621 0.0391 1.0000 Uiso R . . . . .
H111 H 0.4250 0.2889 0.9560 0.0468 1.0000 Uiso R . . . . .
H112 H 0.4809 0.2889 0.8916 0.0468 1.0000 Uiso R . . . . .
H113 H 0.4119 0.2310 0.8997 0.0468 1.0000 Uiso R . . . . .
H131 H 0.3425 0.6226 0.7301 0.0366 1.0000 Uiso R . . . . .
H161 H 0.5077 0.5244 0.5628 0.0531 1.0000 Uiso R . . . . .
H162 H 0.5105 0.5072 0.6403 0.0531 1.0000 Uiso R . . . . .
H163 H 0.4548 0.4616 0.5921 0.0531 1.0000 Uiso R . . . . .
H171 H 0.3867 0.5769 0.5143 0.0564 1.0000 Uiso R . . . . .
H172 H 0.3108 0.5940 0.5602 0.0564 1.0000 Uiso R . . . . .
H173 H 0.3330 0.5144 0.5433 0.0564 1.0000 Uiso R . . . . .
H181 H 0.4717 0.6451 0.5876 0.0686 1.0000 Uiso R . . . . .
H182 H 0.4745 0.6285 0.6652 0.0686 1.0000 Uiso R . . . . .
H183 H 0.3954 0.6621 0.6331 0.0686 1.0000 Uiso R . . . . .
H201 H 0.1833 0.5209 0.9054 0.0395 1.0000 Uiso R . . . . .
H202 H 0.2495 0.4647 0.8835 0.0395 1.0000 Uiso R . . . . .
H203 H 0.1689 0.4736 0.8411 0.0395 1.0000 Uiso R . . . . .
H211 H 0.2811 0.6091 0.9078 0.0556 1.0000 Uiso R . . . . .
H212 H 0.3279 0.6335 0.8426 0.0556 1.0000 Uiso R . . . . .
H213 H 0.3535 0.5628 0.8795 0.0556 1.0000 Uiso R . . . . .
H221 H 0.1537 0.6193 0.8400 0.0580 1.0000 Uiso R . . . . .
H222 H 0.2091 0.6419 0.7789 0.0580 1.0000 Uiso R . . . . .
H223 H 0.1484 0.5772 0.7716 0.0580 1.0000 Uiso R . . . . .
H231 H 0.2540 0.4011 0.8027 0.0273 1.0000 Uiso R . . . . .
H241 H 0.1561 0.2737 0.7870 0.0459 1.0000 Uiso R . . . . .
H242 H 0.2174 0.2483 0.7309 0.0459 1.0000 Uiso R . . . . .
H243 H 0.1230 0.2504 0.7160 0.0459 1.0000 Uiso R . . . . .
H251 H 0.0819 0.4005 0.7894 0.0445 1.0000 Uiso R . . . . .
H252 H 0.0955 0.4616 0.7363 0.0445 1.0000 Uiso R . . . . .
H253 H 0.0398 0.3960 0.7183 0.0445 1.0000 Uiso R . . . . .
H261 H 0.0805 0.3792 0.6062 0.0595 1.0000 Uiso R . . . . .
H271 H 0.0922 0.3308 0.5010 0.0906 1.0000 Uiso R . . . . .
H272 H 0.1310 0.2807 0.5559 0.0906 1.0000 Uiso R . . . . .
H273 H 0.1877 0.3282 0.5102 0.0906 1.0000 Uiso R . . . . .
H281 H 0.0918 0.4568 0.5173 0.0948 1.0000 Uiso R . . . . .
H282 H 0.1295 0.4900 0.5831 0.0948 1.0000 Uiso R . . . . .
H283 H 0.1872 0.4579 0.5274 0.0948 1.0000 Uiso R . . . . .
H291 H 0.3258 0.4048 0.4876 0.0416 1.0000 Uiso R . . . . .
H292 H 0.3489 0.3248 0.5018 0.0416 1.0000 Uiso R . . . . .
H293 H 0.4144 0.3858 0.5149 0.0416 1.0000 Uiso R . . . . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . N1 . 2.1799(16) yes
Mg1 . N3 . 2.1911(16) yes
Mg1 . N5 . 2.0083(17) yes
Mg1 . C29 . 2.145(2) yes
N1 . N2 . 1.378(2) yes
N1 . C1 . 1.338(2) yes
N2 . C3 . 1.368(2) yes
N2 . C23 . 1.471(2) yes
N3 . N4 . 1.375(2) yes
N3 . C12 . 1.343(2) yes
N4 . C14 . 1.363(2) yes
N4 . C23 . 1.475(2) yes
N5 . Si1 . 1.6685(17) yes
N5 . C26 . 1.456(3) yes
Si1 . C23 . 1.9534(18) yes
Si1 . C24 . 1.880(2) yes
Si1 . C25 . 1.877(2) yes
C1 . C2 . 1.397(3) yes
C1 . C4 . 1.521(3) yes
C2 . C3 . 1.383(3) yes
C2 . H21 . 1.000 no
C3 . C8 . 1.518(3) yes
C4 . C5 . 1.536(3) yes
C4 . C6 . 1.535(3) yes
C4 . C7 . 1.536(3) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . C9 . 1.540(3) yes
C8 . C10 . 1.536(3) yes
C8 . C11 . 1.536(3) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . C13 . 1.388(3) yes
C12 . C15 . 1.520(3) yes
C13 . C14 . 1.383(3) yes
C13 . H131 . 1.000 no
C14 . C19 . 1.533(3) yes
C15 . C16 . 1.525(3) yes
C15 . C17 . 1.530(3) yes
C15 . C18 . 1.528(3) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.534(3) yes
C19 . C21 . 1.539(3) yes
C19 . C22 . 1.540(3) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . C27 . 1.513(4) yes
C26 . C28 . 1.528(4) yes
C26 . H261 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mg1 . N3 . 83.98(6) yes
N1 . Mg1 . N5 . 97.73(7) yes
N3 . Mg1 . N5 . 97.18(7) yes
N1 . Mg1 . C29 . 123.01(7) yes
N3 . Mg1 . C29 . 123.88(7) yes
N5 . Mg1 . C29 . 122.09(8) yes
Mg1 . N1 . N2 . 113.60(11) yes
Mg1 . N1 . C1 . 139.01(12) yes
N2 . N1 . C1 . 105.94(14) yes
N1 . N2 . C3 . 111.04(14) yes
N1 . N2 . C23 . 117.10(14) yes
C3 . N2 . C23 . 130.79(15) yes
Mg1 . N3 . N4 . 114.00(10) yes
Mg1 . N3 . C12 . 136.05(12) yes
N4 . N3 . C12 . 105.81(14) yes
N3 . N4 . C14 . 111.38(14) yes
N3 . N4 . C23 . 116.19(13) yes
C14 . N4 . C23 . 132.42(15) yes
Mg1 . N5 . Si1 . 112.18(8) yes
Mg1 . N5 . C26 . 125.73(14) yes
Si1 . N5 . C26 . 122.08(14) yes
N5 . Si1 . C23 . 106.26(8) yes
N5 . Si1 . C24 . 117.78(9) yes
C23 . Si1 . C24 . 102.14(9) yes
N5 . Si1 . C25 . 115.65(9) yes
C23 . Si1 . C25 . 108.14(8) yes
C24 . Si1 . C25 . 105.72(10) yes
N1 . C1 . C2 . 110.03(16) yes
N1 . C1 . C4 . 121.63(16) yes
C2 . C1 . C4 . 128.34(17) yes
C1 . C2 . C3 . 107.14(16) yes
C1 . C2 . H21 . 126.5 no
C3 . C2 . H21 . 126.3 no
C2 . C3 . N2 . 105.85(15) yes
C2 . C3 . C8 . 127.76(17) yes
N2 . C3 . C8 . 126.37(16) yes
C1 . C4 . C5 . 109.34(17) yes
C1 . C4 . C6 . 109.60(16) yes
C5 . C4 . C6 . 110.94(18) yes
C1 . C4 . C7 . 109.70(16) yes
C5 . C4 . C7 . 108.41(17) yes
C6 . C4 . C7 . 108.83(18) yes
C4 . C5 . H51 . 109.7 no
C4 . C5 . H52 . 109.2 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.5 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . H61 . 109.5 no
C4 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.5 no
C4 . C6 . H63 . 109.4 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C4 . C7 . H71 . 109.2 no
C4 . C7 . H72 . 109.6 no
H71 . C7 . H72 . 109.5 no
C4 . C7 . H73 . 109.6 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
C3 . C8 . C9 . 111.40(16) yes
C3 . C8 . C10 . 109.99(15) yes
C9 . C8 . C10 . 111.93(16) yes
C3 . C8 . C11 . 108.05(16) yes
C9 . C8 . C11 . 107.13(16) yes
C10 . C8 . C11 . 108.17(16) yes
C8 . C9 . H91 . 109.8 no
C8 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 109.3 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.4 no
C8 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 109.8 no
C8 . C11 . H112 . 109.1 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . C13 . 109.63(16) yes
N3 . C12 . C15 . 121.80(16) yes
C13 . C12 . C15 . 128.57(17) yes
C12 . C13 . C14 . 107.73(17) yes
C12 . C13 . H131 . 126.0 no
C14 . C13 . H131 . 126.3 no
C13 . C14 . N4 . 105.40(16) yes
C13 . C14 . C19 . 123.39(17) yes
N4 . C14 . C19 . 131.04(16) yes
C12 . C15 . C16 . 109.95(17) yes
C12 . C15 . C17 . 109.94(17) yes
C16 . C15 . C17 . 110.23(18) yes
C12 . C15 . C18 . 109.24(16) yes
C16 . C15 . C18 . 109.00(19) yes
C17 . C15 . C18 . 108.46(19) yes
C15 . C16 . H161 . 109.9 no
C15 . C16 . H162 . 109.6 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.0 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C15 . C17 . H171 . 109.6 no
C15 . C17 . H172 . 109.6 no
H171 . C17 . H172 . 109.5 no
C15 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.2 no
C15 . C18 . H182 . 109.8 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.4 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C14 . C19 . C20 . 117.87(16) yes
C14 . C19 . C21 . 108.01(16) yes
C20 . C19 . C21 . 108.41(17) yes
C14 . C19 . C22 . 106.54(16) yes
C20 . C19 . C22 . 106.86(17) yes
C21 . C19 . C22 . 108.89(18) yes
C19 . C20 . H201 . 109.6 no
C19 . C20 . H202 . 109.7 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.1 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.5 no
C19 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.9 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C19 . C22 . H221 . 109.8 no
C19 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.5 no
C19 . C22 . H223 . 109.3 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
N4 . C23 . N2 . 110.34(13) yes
N4 . C23 . Si1 . 114.50(12) yes
N2 . C23 . Si1 . 111.54(11) yes
N4 . C23 . H231 . 106.5 no
N2 . C23 . H231 . 106.6 no
Si1 . C23 . H231 . 106.8 no
Si1 . C24 . H241 . 109.6 no
Si1 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 109.5 no
Si1 . C24 . H243 . 109.1 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si1 . C25 . H251 . 109.5 no
Si1 . C25 . H252 . 109.4 no
H251 . C25 . H252 . 109.5 no
Si1 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
N5 . C26 . C27 . 111.4(2) yes
N5 . C26 . C28 . 110.8(2) yes
C27 . C26 . C28 . 110.4(2) yes
N5 . C26 . H261 . 108.1 no
C27 . C26 . H261 . 108.1 no
C28 . C26 . H261 . 108.0 no
C26 . C27 . H271 . 110.4 no
C26 . C27 . H272 . 109.0 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . H273 . 109.1 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C26 . C28 . H281 . 110.0 no
C26 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
C26 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Mg1 . C29 . H291 . 107.2 no
Mg1 . C29 . H292 . 107.1 no
H291 . C29 . H292 . 109.5 no
Mg1 . C29 . H293 . 110.9 no
H291 . C29 . H293 . 111.0 no
H292 . C29 . H293 . 111.0 no
####################################################################### 
# 
# 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_compound19
_database_code_depnum_ccdc_archive 'CCDC 1885910'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
#local code ads65


_chemical_name_systematic        
;
Mg{(Me2pz)2CHSiMe2NPh}({N(SiMe3)2}
;

_chemical_melting_point          ?

_cell_length_a                   10.8767(3)
_cell_length_b                   17.7204(5)
_cell_length_c                   16.2958(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.1999(11)
_cell_angle_gamma                90
_cell_volume                     3100.44(16)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C25 H44 Mg1 N6 Si3'
_chemical_formula_moiety         'C25 H44 Mg1 N6 Si3'
_chemical_compound_source        ?
_chemical_formula_weight         537.23


_cell_measurement_reflns_used    6827
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.197

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            12814
_reflns_number_total             7018
_diffrn_reflns_av_R_equivalents  0.061


_diffrn_reflns_theta_min         5.121
_diffrn_reflns_theta_max         27.481
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        26.381
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.59
_oxford_diffrn_Wilson_scale      16.19

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.55


_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_number_parameters     316

_refine_ls_wR_factor_ref         0.0498
_refine_ls_goodness_of_fit_ref   1.1362

_refine_ls_R_factor_all          0.1264
_refine_ls_wR_factor_all         0.0736

_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                3319
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_gt          0.0498

_refine_ls_shift/su_max          0.000332

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.69 1.39 1.88 0.527 0.496 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.88019(9) 0.72837(5) 0.61909(6) 0.0303 1.0000 Uani . . . . . .
Si2 Si 0.75427(10) 0.52395(6) 0.86818(6) 0.0396 1.0000 Uani . . . . . .
Si3 Si 0.57890(12) 0.45367(7) 0.73180(7) 0.0513 1.0000 Uani . . . . . .
N1 N 0.6026(3) 0.66430(16) 0.62210(18) 0.0344 1.0000 Uani . . . . . .
N2 N 0.6278(2) 0.69636(16) 0.54987(17) 0.0338 1.0000 Uani . . . . . .
N3 N 0.7786(3) 0.55591(16) 0.56107(17) 0.0321 1.0000 Uani . . . . . .
N4 N 0.7787(3) 0.61380(17) 0.50526(16) 0.0327 1.0000 Uani . . . . . .
N5 N 0.8913(3) 0.66323(16) 0.69491(17) 0.0335 1.0000 Uani . . . . . .
N6 N 0.6882(3) 0.51973(15) 0.76608(16) 0.0309 1.0000 Uani . . . . . .
Mg1 Mg 0.74432(10) 0.59028(6) 0.68347(7) 0.0301 1.0000 Uani . . . . . .
C1 C 0.4825(3) 0.6808(2) 0.6249(2) 0.0387 1.0000 Uani . . . . . .
C2 C 0.4331(3) 0.7242(2) 0.5557(2) 0.0423 1.0000 Uani . . . . . .
C3 C 0.5263(3) 0.7329(2) 0.5086(2) 0.0401 1.0000 Uani . . . . . .
C4 C 0.4204(4) 0.6536(3) 0.6943(3) 0.0520 1.0000 Uani . . . . . .
C5 C 0.5298(4) 0.7733(3) 0.4288(3) 0.0565 1.0000 Uani . . . . . .
C6 C 0.8159(3) 0.4947(2) 0.5235(2) 0.0415 1.0000 Uani . . . . . .
C7 C 0.8406(3) 0.5136(2) 0.4445(3) 0.0475 1.0000 Uani . . . . . .
C8 C 0.8177(3) 0.5900(2) 0.4342(2) 0.0419 1.0000 Uani . . . . . .
C9 C 0.8266(4) 0.4207(2) 0.5660(3) 0.0555 1.0000 Uani . . . . . .
C10 C 0.8287(4) 0.6414(3) 0.3639(2) 0.0590 1.0000 Uani . . . . . .
C11 C 0.7542(3) 0.6910(2) 0.5314(2) 0.0321 1.0000 Uani . . . . . .
C12 C 0.8203(4) 0.8239(2) 0.6403(3) 0.0477 1.0000 Uani . . . . . .
C13 C 1.0240(3) 0.7364(2) 0.5705(2) 0.0405 1.0000 Uani . . . . . .
C14 C 1.0022(3) 0.6512(2) 0.7493(2) 0.0334 1.0000 Uani . . . . . .
C15 C 1.0729(3) 0.7102(2) 0.7913(2) 0.0421 1.0000 Uani . . . . . .
C16 C 1.1773(4) 0.6962(3) 0.8492(3) 0.0550 1.0000 Uani . . . . . .
C17 C 1.2174(4) 0.6230(3) 0.8675(3) 0.0667 1.0000 Uani . . . . . .
C18 C 1.1518(4) 0.5645(3) 0.8254(3) 0.0592 1.0000 Uani . . . . . .
C19 C 1.0473(3) 0.5778(2) 0.7667(2) 0.0432 1.0000 Uani . . . . . .
C20 C 0.8224(4) 0.6194(2) 0.8962(2) 0.0498 1.0000 Uani . . . . . .
C21 C 0.8815(5) 0.4531(3) 0.8967(3) 0.0740 1.0000 Uani . . . . . .
C22 C 0.6412(5) 0.5067(3) 0.9426(3) 0.0726 1.0000 Uani . . . . . .
C23 C 0.6364(8) 0.3559(3) 0.7512(4) 0.1070 1.0000 Uani . . . . . .
C24 C 0.5201(4) 0.4628(2) 0.6175(2) 0.0471 1.0000 Uani . . . . . .
C25 C 0.4335(5) 0.4586(4) 0.7826(3) 0.1022 1.0000 Uani . . . . . .
H21 H 0.3465 0.7448 0.5430 0.0516 1.0000 Uiso R . . . . .
H234 H 0.4465 0.7963 0.4086 0.0681 1.0000 Uiso R . . . . .
H52 H 0.5945 0.8138 0.4374 0.0681 1.0000 Uiso R . . . . .
H53 H 0.5507 0.7364 0.3867 0.0681 1.0000 Uiso R . . . . .
H71 H 0.8697 0.4788 0.4032 0.0599 1.0000 Uiso R . . . . .
H101 H 0.8588 0.6127 0.3181 0.0745 1.0000 Uiso R . . . . .
H102 H 0.8896 0.6823 0.3839 0.0745 1.0000 Uiso R . . . . .
H103 H 0.7457 0.6643 0.3427 0.0745 1.0000 Uiso R . . . . .
H111 H 0.7572 0.7240 0.4820 0.0412 1.0000 Uiso R . . . . .
H121 H 0.8188 0.8567 0.5902 0.0625 1.0000 Uiso R . . . . .
H122 H 0.8756 0.8471 0.6887 0.0625 1.0000 Uiso R . . . . .
H123 H 0.7340 0.8190 0.6536 0.0625 1.0000 Uiso R . . . . .
H151 H 1.0464 0.7635 0.7783 0.0525 1.0000 Uiso R . . . . .
H161 H 1.2244 0.7396 0.8783 0.0670 1.0000 Uiso R . . . . .
H171 H 1.2914 0.6133 0.9110 0.0813 1.0000 Uiso R . . . . .
H181 H 1.1812 0.5115 0.8369 0.0734 1.0000 Uiso R . . . . .
H191 H 1.0023 0.5346 0.7359 0.0551 1.0000 Uiso R . . . . .
H201 H 0.8604 0.6202 0.9563 0.0648 1.0000 Uiso R . . . . .
H202 H 0.7553 0.6585 0.8858 0.0648 1.0000 Uiso R . . . . .
H203 H 0.8879 0.6306 0.8613 0.0648 1.0000 Uiso R . . . . .
H231 H 0.5690 0.3191 0.7301 0.1261 1.0000 Uiso R . . . . .
H232 H 0.6633 0.3481 0.8122 0.1261 1.0000 Uiso R . . . . .
H233 H 0.7090 0.3478 0.7216 0.1261 1.0000 Uiso R . . . . .
H41 H 0.4853 0.6388 0.7422 0.0696 1.0000 Uiso R . . . . .
H42 H 0.3674 0.6088 0.6754 0.0696 1.0000 Uiso R . . . . .
H43 H 0.3671 0.6945 0.7121 0.0696 1.0000 Uiso R . . . . .
H91 H 0.8066 0.4271 0.6234 0.0713 1.0000 Uiso R . . . . .
H92 H 0.7660 0.3846 0.5343 0.0713 1.0000 Uiso R . . . . .
H93 H 0.9132 0.4006 0.5691 0.0713 1.0000 Uiso R . . . . .
H131 H 1.0551 0.6848 0.5595 0.0550 1.0000 Uiso R . . . . .
H132 H 1.0895 0.7640 0.6092 0.0550 1.0000 Uiso R . . . . .
H133 H 1.0047 0.7648 0.5170 0.0550 1.0000 Uiso R . . . . .
H211 H 0.9169 0.4578 0.9570 0.0851 1.0000 Uiso R . . . . .
H212 H 0.9486 0.4624 0.8625 0.0851 1.0000 Uiso R . . . . .
H213 H 0.8472 0.4011 0.8853 0.0851 1.0000 Uiso R . . . . .
H221 H 0.6858 0.5099 1.0012 0.0938 1.0000 Uiso R . . . . .
H222 H 0.5738 0.5456 0.9337 0.0938 1.0000 Uiso R . . . . .
H223 H 0.6038 0.4554 0.9323 0.0938 1.0000 Uiso R . . . . .
H241 H 0.4563 0.4229 0.5997 0.0590 1.0000 Uiso R . . . . .
H242 H 0.4816 0.5137 0.6060 0.0590 1.0000 Uiso R . . . . .
H243 H 0.5910 0.4569 0.5858 0.0590 1.0000 Uiso R . . . . .
H251 H 0.3742 0.4179 0.7595 0.1188 1.0000 Uiso R . . . . .
H252 H 0.4560 0.4520 0.8441 0.1188 1.0000 Uiso R . . . . .
H253 H 0.3933 0.5090 0.7703 0.1188 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2749(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . N5 . 1.681(3) yes
Si1 . C11 . 1.932(3) yes
Si1 . C12 . 1.867(4) yes
Si1 . C13 . 1.868(4) yes
Si2 . N6 . 1.706(3) yes
Si2 . C20 . 1.874(4) yes
Si2 . C21 . 1.872(5) yes
Si2 . C22 . 1.885(5) yes
Si3 . N6 . 1.698(3) yes
Si3 . C23 . 1.853(6) yes
Si3 . C24 . 1.878(4) yes
Si3 . C25 . 1.901(6) yes
N1 . N2 . 1.374(4) yes
N1 . Mg1 . 2.146(3) yes
N1 . C1 . 1.347(4) yes
N2 . C3 . 1.361(4) yes
N2 . C11 . 1.456(4) yes
N3 . N4 . 1.371(4) yes
N3 . Mg1 . 2.174(3) yes
N3 . C6 . 1.340(4) yes
N4 . C8 . 1.362(4) yes
N4 . C11 . 1.470(4) yes
N5 . Mg1 . 2.041(3) yes
N5 . C14 . 1.395(4) yes
N6 . Mg1 . 2.003(3) yes
C1 . C2 . 1.399(5) yes
C1 . C4 . 1.487(5) yes
C2 . C3 . 1.374(5) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.489(5) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H234 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.398(5) yes
C6 . C9 . 1.479(6) yes
C7 . C8 . 1.381(6) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.485(6) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . C15 . 1.408(5) yes
C14 . C19 . 1.404(5) yes
C15 . C16 . 1.378(5) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.386(6) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.377(7) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.383(6) yes
C18 . H181 . 1.000 no
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C22 . H223 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 . Si1 . C11 . 105.53(14) yes
N5 . Si1 . C12 . 118.21(17) yes
C11 . Si1 . C12 . 102.75(18) yes
N5 . Si1 . C13 . 113.39(16) yes
C11 . Si1 . C13 . 104.81(16) yes
C12 . Si1 . C13 . 110.51(18) yes
N6 . Si2 . C20 . 111.46(17) yes
N6 . Si2 . C21 . 113.1(2) yes
C20 . Si2 . C21 . 107.3(2) yes
N6 . Si2 . C22 . 113.84(19) yes
C20 . Si2 . C22 . 105.2(2) yes
C21 . Si2 . C22 . 105.3(3) yes
N6 . Si3 . C23 . 112.9(3) yes
N6 . Si3 . C24 . 112.12(16) yes
C23 . Si3 . C24 . 107.6(2) yes
N6 . Si3 . C25 . 114.4(2) yes
C23 . Si3 . C25 . 104.5(3) yes
C24 . Si3 . C25 . 104.7(2) yes
N2 . N1 . Mg1 . 115.2(2) yes
N2 . N1 . C1 . 105.5(3) yes
Mg1 . N1 . C1 . 138.2(2) yes
N1 . N2 . C3 . 111.3(3) yes
N1 . N2 . C11 . 118.3(3) yes
C3 . N2 . C11 . 130.3(3) yes
N4 . N3 . Mg1 . 114.7(2) yes
N4 . N3 . C6 . 105.7(3) yes
Mg1 . N3 . C6 . 139.0(3) yes
N3 . N4 . C8 . 111.4(3) yes
N3 . N4 . C11 . 119.0(2) yes
C8 . N4 . C11 . 129.1(3) yes
Si1 . N5 . Mg1 . 113.86(15) yes
Si1 . N5 . C14 . 121.7(2) yes
Mg1 . N5 . C14 . 123.1(2) yes
Si2 . N6 . Si3 . 121.00(16) yes
Si2 . N6 . Mg1 . 120.13(15) yes
Si3 . N6 . Mg1 . 118.81(15) yes
N6 . Mg1 . N5 . 130.73(12) yes
N6 . Mg1 . N1 . 114.92(12) yes
N5 . Mg1 . N1 . 98.58(12) yes
N6 . Mg1 . N3 . 123.87(12) yes
N5 . Mg1 . N3 . 90.84(12) yes
N1 . Mg1 . N3 . 87.67(11) yes
N1 . C1 . C2 . 110.0(3) yes
N1 . C1 . C4 . 121.1(3) yes
C2 . C1 . C4 . 129.0(3) yes
C1 . C2 . C3 . 106.8(3) yes
C1 . C2 . H21 . 126.4 no
C3 . C2 . H21 . 126.7 no
C2 . C3 . N2 . 106.5(3) yes
C2 . C3 . C5 . 131.7(3) yes
N2 . C3 . C5 . 121.8(3) yes
C1 . C4 . H41 . 109.2 no
C1 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C1 . C4 . H43 . 109.8 no
H41 . C4 . H43 . 109.4 no
H42 . C4 . H43 . 109.4 no
C3 . C5 . H234 . 109.6 no
C3 . C5 . H52 . 109.8 no
H234 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 108.9 no
H234 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.0(3) yes
N3 . C6 . C9 . 120.8(3) yes
C7 . C6 . C9 . 129.2(4) yes
C6 . C7 . C8 . 106.8(3) yes
C6 . C7 . H71 . 126.8 no
C8 . C7 . H71 . 126.4 no
C7 . C8 . N4 . 106.0(3) yes
C7 . C8 . C10 . 131.3(4) yes
N4 . C8 . C10 . 122.7(4) yes
C6 . C9 . H91 . 108.9 no
C6 . C9 . H92 . 109.1 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 110.0 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.7 no
C8 . C10 . H101 . 109.9 no
C8 . C10 . H102 . 108.9 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 109.7 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N4 . C11 . N2 . 110.0(3) yes
N4 . C11 . Si1 . 113.1(2) yes
N2 . C11 . Si1 . 114.0(2) yes
N4 . C11 . H111 . 106.3 no
N2 . C11 . H111 . 106.4 no
Si1 . C11 . H111 . 106.5 no
Si1 . C12 . H121 . 109.6 no
Si1 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
Si1 . C12 . H123 . 109.2 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
Si1 . C13 . H131 . 109.6 no
Si1 . C13 . H132 . 109.3 no
H131 . C13 . H132 . 109.5 no
Si1 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N5 . C14 . C15 . 123.0(3) yes
N5 . C14 . C19 . 120.6(3) yes
C15 . C14 . C19 . 116.4(3) yes
C14 . C15 . C16 . 121.7(4) yes
C14 . C15 . H151 . 118.8 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.8(4) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 118.5(4) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 121.2 no
C17 . C18 . C19 . 121.3(4) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.4 no
C14 . C19 . C18 . 121.2(4) yes
C14 . C19 . H191 . 118.7 no
C18 . C19 . H191 . 120.0 no
Si2 . C20 . H201 . 109.6 no
Si2 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
Si2 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
Si2 . C21 . H211 . 109.9 no
Si2 . C21 . H212 . 109.1 no
H211 . C21 . H212 . 109.5 no
Si2 . C21 . H213 . 109.4 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
Si2 . C22 . H221 . 109.8 no
Si2 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
Si2 . C22 . H223 . 109.2 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
Si3 . C23 . H231 . 110.0 no
Si3 . C23 . H232 . 109.6 no
H231 . C23 . H232 . 109.5 no
Si3 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
Si3 . C24 . H241 . 109.7 no
Si3 . C24 . H242 . 109.2 no
H241 . C24 . H242 . 109.5 no
Si3 . C24 . H243 . 109.6 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
Si3 . C25 . H251 . 109.5 no
Si3 . C25 . H252 . 110.1 no
H251 . C25 . H252 . 109.5 no
Si3 . C25 . H253 . 108.7 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
