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

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

data_nibr2mr
_database_code_depnum_ccdc_archive 'CCDC 1529730'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H59 Br N6 Ni O Si3'
_chemical_formula_weight         874.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4796(9)
_cell_length_b                   15.2993(14)
_cell_length_c                   15.5434(14)
_cell_angle_alpha                89.3810(10)
_cell_angle_beta                 78.4190(10)
_cell_angle_gamma                77.8830(10)
_cell_volume                     2158.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.61

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.498
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38415
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.338
_diffrn_reflns_theta_max         32.918
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15099
_reflns_number_gt                11453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.4017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15099
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.05138(2) 0.23988(2) 0.22706(2) 0.01396(5) Uani 1 1 d . . . . .
Br Br -0.16985(2) 0.18977(2) 0.20513(2) 0.02327(5) Uani 1 1 d . . . . .
Si1 Si 0.31645(5) 0.11686(3) 0.29763(4) 0.02132(10) Uani 1 1 d . . . . .
Si2 Si 0.32245(5) 0.31547(3) 0.25611(3) 0.01628(9) Uani 1 1 d . . . . .
Si3 Si 0.36315(5) 0.17647(4) 0.10296(3) 0.02193(11) Uani 1 1 d . . . . .
N11 N 0.02786(15) 0.19626(9) 0.35821(9) 0.0161(3) Uani 1 1 d . . . . .
N12 N 0.11272(15) 0.14125(10) 0.47630(10) 0.0181(3) Uani 1 1 d . . . . .
N21 N 0.01554(14) 0.36669(9) 0.27261(9) 0.0150(3) Uani 1 1 d . . . . .
N22 N 0.09255(15) 0.48226(9) 0.31882(9) 0.0172(3) Uani 1 1 d . . . . .
N31 N 0.09571(16) 0.28286(10) 0.09592(9) 0.0188(3) Uani 1 1 d . . . . .
N32 N 0.24568(18) 0.30123(12) -0.03022(10) 0.0283(4) Uani 1 1 d . . . . .
O O -0.0093(2) 0.14729(13) 0.78511(11) 0.0538(5) Uani 1 1 d . . . . .
C1 C 0.29299(17) 0.20741(11) 0.22001(11) 0.0174(3) Uani 1 1 d . . . . .
C101 C 0.4939(2) 0.08883(16) 0.33854(17) 0.0409(6) Uani 1 1 d . . . . .
H10A H 0.5767 0.0913 0.2900 0.061 Uiso 1 1 calc R U . . .
H10B H 0.5062 0.0285 0.3618 0.061 Uiso 1 1 calc R U . . .
H10C H 0.4914 0.1321 0.3852 0.061 Uiso 1 1 calc R U . . .
C102 C 0.2866(3) 0.00571(14) 0.26554(16) 0.0417(6) Uani 1 1 d . . . . .
H10D H 0.3730 -0.0253 0.2230 0.063 Uiso 1 1 calc R U . . .
H10E H 0.1993 0.0145 0.2390 0.063 Uiso 1 1 calc R U . . .
H10F H 0.2717 -0.0303 0.3178 0.063 Uiso 1 1 calc R U . . .
C103 C 0.14700(18) 0.15546(11) 0.38774(11) 0.0172(3) Uani 1 1 d . . . . .
C104 C -0.08958(17) 0.20812(11) 0.42992(11) 0.0158(3) Uani 1 1 d . . . . .
C105 C -0.23932(18) 0.24269(12) 0.43429(11) 0.0193(3) Uani 1 1 d . . . . .
H10G H -0.2752 0.2661 0.3841 0.023 Uiso 1 1 calc R U . . .
C106 C -0.33381(19) 0.24163(13) 0.51475(12) 0.0233(4) Uani 1 1 d . . . . .
H10H H -0.4367 0.2631 0.5193 0.028 Uiso 1 1 calc R U . . .
C107 C -0.2806(2) 0.20962(12) 0.58938(12) 0.0229(4) Uani 1 1 d . . . . .
H10I H -0.3485 0.2107 0.6436 0.027 Uiso 1 1 calc R U . . .
C108 C -0.1325(2) 0.17642(12) 0.58682(11) 0.0213(3) Uani 1 1 d . . . . .
H10J H -0.0970 0.1559 0.6380 0.026 Uiso 1 1 calc R U . . .
C109 C -0.03745(18) 0.17458(11) 0.50516(11) 0.0176(3) Uani 1 1 d . . . . .
C110 C 0.2174(2) 0.09292(12) 0.52817(12) 0.0219(4) Uani 1 1 d . . . . .
H11A H 0.3138 0.0719 0.4865 0.026 Uiso 1 1 calc R U . . .
C111 C 0.1672(2) 0.00982(13) 0.56716(14) 0.0300(4) Uani 1 1 d . . . . .
H11B H 0.1528 -0.0274 0.5201 0.045 Uiso 1 1 calc R U . . .
H11C H 0.0742 0.0279 0.6098 0.045 Uiso 1 1 calc R U . . .
H11D H 0.2424 -0.0244 0.5966 0.045 Uiso 1 1 calc R U . . .
C112 C 0.2433(2) 0.15600(13) 0.59597(14) 0.0288(4) Uani 1 1 d . . . . .
H11E H 0.2749 0.2076 0.5664 0.043 Uiso 1 1 calc R U . . .
H11F H 0.3199 0.1244 0.6259 0.043 Uiso 1 1 calc R U . . .
H11G H 0.1516 0.1766 0.6392 0.043 Uiso 1 1 calc R U . . .
C201 C 0.4365(2) 0.37447(13) 0.17162(14) 0.0275(4) Uani 1 1 d . . . . .
H20A H 0.5382 0.3399 0.1579 0.041 Uiso 1 1 calc R U . . .
H20B H 0.4350 0.4341 0.1947 0.041 Uiso 1 1 calc R U . . .
H20C H 0.3958 0.3802 0.1181 0.041 Uiso 1 1 calc R U . . .
C202 C 0.3986(2) 0.31271(14) 0.35870(14) 0.0302(4) Uani 1 1 d . . . . .
H20D H 0.4997 0.2772 0.3473 0.045 Uiso 1 1 calc R U . . .
H20E H 0.3375 0.2857 0.4054 0.045 Uiso 1 1 calc R U . . .
H20F H 0.3985 0.3738 0.3770 0.045 Uiso 1 1 calc R U . . .
C203 C 0.13309(17) 0.39564(11) 0.28527(10) 0.0147(3) Uani 1 1 d . . . . .
C204 C -0.10625(18) 0.43576(11) 0.29870(11) 0.0165(3) Uani 1 1 d . . . . .
C205 C -0.25481(19) 0.43980(13) 0.29905(12) 0.0224(4) Uani 1 1 d . . . . .
H20G H -0.2870 0.3904 0.2789 0.027 Uiso 1 1 calc R U . . .
C206 C -0.3534(2) 0.51854(14) 0.32991(14) 0.0301(4) Uani 1 1 d . . . . .
H20H H -0.4554 0.5230 0.3318 0.036 Uiso 1 1 calc R U . . .
C207 C -0.3057(2) 0.59176(14) 0.35846(15) 0.0328(5) Uani 1 1 d . . . . .
H20I H -0.3765 0.6449 0.3788 0.039 Uiso 1 1 calc R U . . .
C208 C -0.1586(2) 0.58922(13) 0.35804(13) 0.0270(4) Uani 1 1 d . . . . .
H20J H -0.1270 0.6392 0.3774 0.032 Uiso 1 1 calc R U . . .
C209 C -0.05870(19) 0.50913(12) 0.32770(11) 0.0189(3) Uani 1 1 d . . . . .
C210 C 0.1604(3) 0.55867(15) 0.43962(13) 0.0328(5) Uani 1 1 d . . . . .
H21A H 0.1642 0.5034 0.4723 0.049 Uiso 1 1 calc R U . . .
H21B H 0.0620 0.5971 0.4565 0.049 Uiso 1 1 calc R U . . .
H21C H 0.2339 0.5900 0.4532 0.049 Uiso 1 1 calc R U . . .
C211 C 0.1931(2) 0.61832(13) 0.28480(13) 0.0298(4) Uani 1 1 d . . . . .
H21D H 0.2150 0.5998 0.2225 0.045 Uiso 1 1 calc R U . . .
H21E H 0.2680 0.6495 0.2965 0.045 Uiso 1 1 calc R U . . .
H21F H 0.0959 0.6586 0.2992 0.045 Uiso 1 1 calc R U . . .
C212 C 0.1934(2) 0.53605(12) 0.34117(12) 0.0224(4) Uani 1 1 d . . . . .
H21G H 0.2952 0.4980 0.3264 0.027 Uiso 1 1 calc R U . . .
C301 C 0.3235(3) 0.07021(14) 0.06449(15) 0.0362(5) Uani 1 1 d . . . . .
H30A H 0.3905 0.0189 0.0829 0.054 Uiso 1 1 calc R U . . .
H30B H 0.3377 0.0689 0.0003 0.054 Uiso 1 1 calc R U . . .
H30C H 0.2214 0.0673 0.0902 0.054 Uiso 1 1 calc R U . . .
C302 C 0.5638(2) 0.17100(17) 0.05648(15) 0.0381(5) Uani 1 1 d . . . . .
H30D H 0.6229 0.1401 0.0971 0.057 Uiso 1 1 calc R U . . .
H30E H 0.5810 0.2318 0.0484 0.057 Uiso 1 1 calc R U . . .
H30F H 0.5920 0.1383 -0.0003 0.057 Uiso 1 1 calc R U . . .
C303 C 0.2336(2) 0.26172(13) 0.04985(12) 0.0224(4) Uani 1 1 d . . . . .
C304 C 0.0132(2) 0.33791(12) 0.04372(12) 0.0218(3) Uani 1 1 d . . . . .
C305 C -0.1367(2) 0.37639(13) 0.05898(13) 0.0260(4) Uani 1 1 d . . . . .
H30G H -0.2016 0.3658 0.1112 0.031 Uiso 1 1 calc R U . . .
C306 C -0.1875(2) 0.43085(14) -0.00527(14) 0.0324(4) Uani 1 1 d . . . . .
H30H H -0.2895 0.4574 0.0028 0.039 Uiso 1 1 calc R U . . .
C307 C -0.0909(3) 0.44747(15) -0.08195(14) 0.0360(5) Uani 1 1 d . . . . .
H30I H -0.1286 0.4873 -0.1232 0.043 Uiso 1 1 calc R U . . .
C308 C 0.0563(3) 0.40782(15) -0.09894(13) 0.0348(5) Uani 1 1 d . . . . .
H30J H 0.1205 0.4183 -0.1515 0.042 Uiso 1 1 calc R U . . .
C309 C 0.1076(2) 0.35131(13) -0.03546(12) 0.0266(4) Uani 1 1 d . . . . .
C310 C 0.3801(3) 0.28439(18) -0.09977(15) 0.0427(6) Uani 1 1 d . . . . .
H31A H 0.4563 0.2406 -0.0764 0.051 Uiso 1 1 calc R U . . .
C311 C 0.4404(3) 0.3686(2) -0.11890(19) 0.0554(7) Uani 1 1 d . . . . .
H31B H 0.4603 0.3914 -0.0649 0.083 Uiso 1 1 calc R U . . .
H31C H 0.3678 0.4141 -0.1408 0.083 Uiso 1 1 calc R U . . .
H31D H 0.5319 0.3547 -0.1634 0.083 Uiso 1 1 calc R U . . .
C312 C 0.3552(4) 0.2400(2) -0.18107(17) 0.0643(9) Uani 1 1 d . . . . .
H31E H 0.3207 0.1849 -0.1647 0.096 Uiso 1 1 calc R U . . .
H31F H 0.4479 0.2257 -0.2245 0.096 Uiso 1 1 calc R U . . .
H31G H 0.2810 0.2809 -0.2063 0.096 Uiso 1 1 calc R U . . .
C401 C 0.0841(3) 0.06579(18) 0.80347(16) 0.0496(7) Uani 1 1 d . . . . .
H40A H 0.1889 0.0682 0.7823 0.060 Uiso 1 1 calc R U . . .
H40B H 0.0636 0.0144 0.7735 0.060 Uiso 1 1 calc R U . . .
C402 C 0.0529(4) 0.0555(2) 0.90047(18) 0.0774(11) Uani 1 1 d . . . . .
H40C H -0.0040 0.0083 0.9164 0.093 Uiso 1 1 calc R U . . .
H40D H 0.1459 0.0394 0.9223 0.093 Uiso 1 1 calc R U . . .
C403 C -0.0301(5) 0.1397(2) 0.93645(18) 0.0807(12) Uani 1 1 d . . . . .
H40E H 0.0344 0.1742 0.9577 0.097 Uiso 1 1 calc R U . . .
H40F H -0.1086 0.1316 0.9866 0.097 Uiso 1 1 calc R U . . .
C404 C -0.0963(3) 0.18825(19) 0.86539(17) 0.0526(7) Uani 1 1 d . . . . .
H40G H -0.1999 0.1827 0.8712 0.063 Uiso 1 1 calc R U . . .
H40H H -0.0936 0.2525 0.8681 0.063 Uiso 1 1 calc R U . . .


_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
Ni N21 2.0093(14) . ?
Ni N11 2.1216(14) . ?
Ni N31 2.1230(14) . ?
Ni C1 2.2197(16) . ?
Ni Br 2.4638(3) . ?
Si1 C1 1.8348(18) . ?
Si1 C102 1.870(2) . ?
Si1 C101 1.881(2) . ?
Si1 C103 1.8992(18) . ?
Si2 C1 1.8448(17) . ?
Si2 C202 1.8746(19) . ?
Si2 C201 1.8768(19) . ?
Si2 C203 1.9217(17) . ?
Si3 C1 1.8377(18) . ?
Si3 C301 1.873(2) . ?
Si3 C302 1.878(2) . ?
Si3 C303 1.898(2) . ?
N11 C103 1.335(2) . ?
N11 C104 1.391(2) . ?
N12 C103 1.375(2) . ?
N12 C109 1.390(2) . ?
N12 C110 1.477(2) . ?
N21 C203 1.332(2) . ?
N21 C204 1.387(2) . ?
N22 C203 1.377(2) . ?
N22 C209 1.385(2) . ?
N22 C212 1.477(2) . ?
N31 C303 1.333(2) . ?
N31 C304 1.394(2) . ?
N32 C303 1.372(2) . ?
N32 C309 1.388(3) . ?
N32 C310 1.474(3) . ?
O C404 1.420(3) . ?
O C401 1.432(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C104 C105 1.395(2) . ?
C104 C109 1.410(2) . ?
C105 C106 1.387(2) . ?
C105 H10G 0.9500 . ?
C106 C107 1.400(3) . ?
C106 H10H 0.9500 . ?
C107 C108 1.382(3) . ?
C107 H10I 0.9500 . ?
C108 C109 1.398(2) . ?
C108 H10J 0.9500 . ?
C110 C112 1.525(3) . ?
C110 C111 1.527(3) . ?
C110 H11A 1.0000 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C204 C205 1.396(2) . ?
C204 C209 1.404(2) . ?
C205 C206 1.384(3) . ?
C205 H20G 0.9500 . ?
C206 C207 1.400(3) . ?
C206 H20H 0.9500 . ?
C207 C208 1.385(3) . ?
C207 H20I 0.9500 . ?
C208 C209 1.403(3) . ?
C208 H20J 0.9500 . ?
C210 C212 1.527(3) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 C212 1.526(3) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 1.0000 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C304 C305 1.392(3) . ?
C304 C309 1.409(3) . ?
C305 C306 1.390(3) . ?
C305 H30G 0.9500 . ?
C306 C307 1.406(3) . ?
C306 H30H 0.9500 . ?
C307 C308 1.373(3) . ?
C307 H30I 0.9500 . ?
C308 C309 1.398(3) . ?
C308 H30J 0.9500 . ?
C310 C311 1.519(4) . ?
C310 C312 1.523(4) . ?
C310 H31A 1.0000 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C401 C402 1.490(4) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.416(4) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.493(4) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ni N11 89.36(5) . . ?
N21 Ni N31 90.34(6) . . ?
N11 Ni N31 174.72(5) . . ?
N21 Ni C1 96.75(6) . . ?
N11 Ni C1 87.18(6) . . ?
N31 Ni C1 87.63(6) . . ?
N21 Ni Br 115.15(4) . . ?
N11 Ni Br 92.67(4) . . ?
N31 Ni Br 92.23(4) . . ?
C1 Ni Br 148.10(5) . . ?
C1 Si1 C102 117.57(10) . . ?
C1 Si1 C101 118.50(9) . . ?
C102 Si1 C101 104.03(12) . . ?
C1 Si1 C103 101.07(7) . . ?
C102 Si1 C103 100.66(9) . . ?
C101 Si1 C103 113.89(10) . . ?
C1 Si2 C202 115.22(9) . . ?
C1 Si2 C201 115.97(8) . . ?
C202 Si2 C201 107.41(10) . . ?
C1 Si2 C203 107.54(7) . . ?
C202 Si2 C203 104.65(8) . . ?
C201 Si2 C203 104.97(8) . . ?
C1 Si3 C301 116.02(9) . . ?
C1 Si3 C302 118.23(9) . . ?
C301 Si3 C302 105.66(10) . . ?
C1 Si3 C303 101.39(8) . . ?
C301 Si3 C303 100.25(9) . . ?
C302 Si3 C303 114.04(10) . . ?
C103 N11 C104 106.48(14) . . ?
C103 N11 Ni 119.53(11) . . ?
C104 N11 Ni 133.64(11) . . ?
C103 N12 C109 107.76(13) . . ?
C103 N12 C110 124.89(14) . . ?
C109 N12 C110 127.21(15) . . ?
C203 N21 C204 107.32(14) . . ?
C203 N21 Ni 116.51(11) . . ?
C204 N21 Ni 136.13(11) . . ?
C203 N22 C209 107.68(14) . . ?
C203 N22 C212 125.68(14) . . ?
C209 N22 C212 126.64(15) . . ?
C303 N31 C304 106.68(15) . . ?
C303 N31 Ni 118.60(12) . . ?
C304 N31 Ni 134.47(12) . . ?
C303 N32 C309 107.76(15) . . ?
C303 N32 C310 124.44(18) . . ?
C309 N32 C310 127.53(18) . . ?
C404 O C401 109.03(18) . . ?
Si1 C1 Si3 116.53(9) . . ?
Si1 C1 Si2 115.36(9) . . ?
Si3 C1 Si2 115.83(9) . . ?
Si1 C1 Ni 103.07(7) . . ?
Si3 C1 Ni 101.60(8) . . ?
Si2 C1 Ni 100.83(7) . . ?
Si1 C101 H10A 109.5 . . ?
Si1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
Si1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si1 C102 H10D 109.5 . . ?
Si1 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
Si1 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N11 C103 N12 111.18(14) . . ?
N11 C103 Si1 113.89(12) . . ?
N12 C103 Si1 134.32(12) . . ?
N11 C104 C105 130.02(15) . . ?
N11 C104 C109 109.17(14) . . ?
C105 C104 C109 120.76(15) . . ?
C106 C105 C104 117.46(16) . . ?
C106 C105 H10G 121.3 . . ?
C104 C105 H10G 121.3 . . ?
C105 C106 C107 121.31(16) . . ?
C105 C106 H10H 119.3 . . ?
C107 C106 H10H 119.3 . . ?
C108 C107 C106 122.16(16) . . ?
C108 C107 H10I 118.9 . . ?
C106 C107 H10I 118.9 . . ?
C107 C108 C109 116.68(16) . . ?
C107 C108 H10J 121.7 . . ?
C109 C108 H10J 121.7 . . ?
N12 C109 C108 132.98(16) . . ?
N12 C109 C104 105.40(14) . . ?
C108 C109 C104 121.58(16) . . ?
N12 C110 C112 110.57(15) . . ?
N12 C110 C111 110.58(15) . . ?
C112 C110 C111 113.95(16) . . ?
N12 C110 H11A 107.1 . . ?
C112 C110 H11A 107.1 . . ?
C111 C110 H11A 107.1 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
Si2 C201 H20A 109.5 . . ?
Si2 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
Si2 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
Si2 C202 H20D 109.5 . . ?
Si2 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
Si2 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N21 C203 N22 110.50(14) . . ?
N21 C203 Si2 118.28(12) . . ?
N22 C203 Si2 131.22(12) . . ?
N21 C204 C205 130.26(16) . . ?
N21 C204 C209 108.53(14) . . ?
C205 C204 C209 121.22(16) . . ?
C206 C205 C204 117.39(17) . . ?
C206 C205 H20G 121.3 . . ?
C204 C205 H20G 121.3 . . ?
C205 C206 C207 121.32(18) . . ?
C205 C206 H20H 119.3 . . ?
C207 C206 H20H 119.3 . . ?
C208 C207 C206 122.12(18) . . ?
C208 C207 H20I 118.9 . . ?
C206 C207 H20I 118.9 . . ?
C207 C208 C209 116.67(18) . . ?
C207 C208 H20J 121.7 . . ?
C209 C208 H20J 121.7 . . ?
N22 C209 C208 132.74(17) . . ?
N22 C209 C204 105.98(14) . . ?
C208 C209 C204 121.28(16) . . ?
C212 C210 H21A 109.5 . . ?
C212 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C212 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C212 C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N22 C212 C211 111.02(15) . . ?
N22 C212 C210 111.28(15) . . ?
C211 C212 C210 113.13(16) . . ?
N22 C212 H21G 107.0 . . ?
C211 C212 H21G 107.0 . . ?
C210 C212 H21G 107.0 . . ?
Si3 C301 H30A 109.5 . . ?
Si3 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
Si3 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
Si3 C302 H30D 109.5 . . ?
Si3 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
Si3 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
N31 C303 N32 111.15(16) . . ?
N31 C303 Si3 114.32(13) . . ?
N32 C303 Si3 134.19(14) . . ?
C305 C304 N31 130.40(17) . . ?
C305 C304 C309 120.86(17) . . ?
N31 C304 C309 108.73(16) . . ?
C306 C305 C304 117.33(19) . . ?
C306 C305 H30G 121.3 . . ?
C304 C305 H30G 121.3 . . ?
C305 C306 C307 121.3(2) . . ?
C305 C306 H30H 119.4 . . ?
C307 C306 H30H 119.4 . . ?
C308 C307 C306 121.9(2) . . ?
C308 C307 H30I 119.0 . . ?
C306 C307 H30I 119.0 . . ?
C307 C308 C309 117.1(2) . . ?
C307 C308 H30J 121.5 . . ?
C309 C308 H30J 121.5 . . ?
N32 C309 C308 132.92(19) . . ?
N32 C309 C304 105.65(16) . . ?
C308 C309 C304 121.41(19) . . ?
N32 C310 C311 111.4(2) . . ?
N32 C310 C312 111.2(2) . . ?
C311 C310 C312 113.6(2) . . ?
N32 C310 H31A 106.7 . . ?
C311 C310 H31A 106.7 . . ?
C312 C310 H31A 106.7 . . ?
C310 C311 H31B 109.5 . . ?
C310 C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C310 C311 H31D 109.5 . . ?
H31B C311 H31D 109.5 . . ?
H31C C311 H31D 109.5 . . ?
C310 C312 H31E 109.5 . . ?
C310 C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C310 C312 H31G 109.5 . . ?
H31E C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
O C401 C402 107.6(2) . . ?
O C401 H40A 110.2 . . ?
C402 C401 H40A 110.2 . . ?
O C401 H40B 110.2 . . ?
C402 C401 H40B 110.2 . . ?
H40A C401 H40B 108.5 . . ?
C403 C402 C401 105.6(3) . . ?
C403 C402 H40C 110.6 . . ?
C401 C402 H40C 110.6 . . ?
C403 C402 H40D 110.6 . . ?
C401 C402 H40D 110.6 . . ?
H40C C402 H40D 108.7 . . ?
C402 C403 C404 107.4(2) . . ?
C402 C403 H40E 110.2 . . ?
C404 C403 H40E 110.2 . . ?
C402 C403 H40F 110.2 . . ?
C404 C403 H40F 110.2 . . ?
H40E C403 H40F 108.5 . . ?
O C404 C403 105.8(2) . . ?
O C404 H40G 110.6 . . ?
C403 C404 H40G 110.6 . . ?
O C404 H40H 110.6 . . ?
C403 C404 H40H 110.6 . . ?
H40G C404 H40H 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C102 Si1 C1 Si3 -39.67(14) . . . . ?
C101 Si1 C1 Si3 86.82(14) . . . . ?
C103 Si1 C1 Si3 -148.03(9) . . . . ?
C102 Si1 C1 Si2 179.48(10) . . . . ?
C101 Si1 C1 Si2 -54.02(14) . . . . ?
C103 Si1 C1 Si2 71.13(10) . . . . ?
C102 Si1 C1 Ni 70.61(11) . . . . ?
C101 Si1 C1 Ni -162.90(10) . . . . ?
C103 Si1 C1 Ni -37.75(9) . . . . ?
C301 Si3 C1 Si1 42.93(13) . . . . ?
C302 Si3 C1 Si1 -84.16(13) . . . . ?
C303 Si3 C1 Si1 150.40(9) . . . . ?
C301 Si3 C1 Si2 -176.41(10) . . . . ?
C302 Si3 C1 Si2 56.50(14) . . . . ?
C303 Si3 C1 Si2 -68.94(10) . . . . ?
C301 Si3 C1 Ni -68.21(11) . . . . ?
C302 Si3 C1 Ni 164.71(10) . . . . ?
C303 Si3 C1 Ni 39.27(9) . . . . ?
C202 Si2 C1 Si1 8.56(13) . . . . ?
C201 Si2 C1 Si1 135.24(10) . . . . ?
C203 Si2 C1 Si1 -107.68(9) . . . . ?
C202 Si2 C1 Si3 -132.56(10) . . . . ?
C201 Si2 C1 Si3 -5.89(13) . . . . ?
C203 Si2 C1 Si3 111.20(9) . . . . ?
C202 Si2 C1 Ni 118.77(9) . . . . ?
C201 Si2 C1 Ni -114.55(9) . . . . ?
C203 Si2 C1 Ni 2.54(9) . . . . ?
C104 N11 C103 N12 -0.89(19) . . . . ?
Ni N11 C103 N12 173.17(10) . . . . ?
C104 N11 C103 Si1 171.45(11) . . . . ?
Ni N11 C103 Si1 -14.49(16) . . . . ?
C109 N12 C103 N11 0.28(19) . . . . ?
C110 N12 C103 N11 176.17(15) . . . . ?
C109 N12 C103 Si1 -169.92(14) . . . . ?
C110 N12 C103 Si1 6.0(3) . . . . ?
C1 Si1 C103 N11 35.84(14) . . . . ?
C102 Si1 C103 N11 -85.28(15) . . . . ?
C101 Si1 C103 N11 164.04(13) . . . . ?
C1 Si1 C103 N12 -154.17(17) . . . . ?
C102 Si1 C103 N12 84.72(19) . . . . ?
C101 Si1 C103 N12 -26.0(2) . . . . ?
C103 N11 C104 C105 -176.07(18) . . . . ?
Ni N11 C104 C105 11.1(3) . . . . ?
C103 N11 C104 C109 1.16(18) . . . . ?
Ni N11 C104 C109 -171.69(12) . . . . ?
N11 C104 C105 C106 176.19(17) . . . . ?
C109 C104 C105 C106 -0.8(3) . . . . ?
C104 C105 C106 C107 1.9(3) . . . . ?
C105 C106 C107 C108 -0.9(3) . . . . ?
C106 C107 C108 C109 -1.2(3) . . . . ?
C103 N12 C109 C108 178.05(18) . . . . ?
C110 N12 C109 C108 2.3(3) . . . . ?
C103 N12 C109 C104 0.44(18) . . . . ?
C110 N12 C109 C104 -175.33(16) . . . . ?
C107 C108 C109 N12 -174.94(18) . . . . ?
C107 C108 C109 C104 2.4(3) . . . . ?
N11 C104 C109 N12 -0.99(18) . . . . ?
C105 C104 C109 N12 176.54(15) . . . . ?
N11 C104 C109 C108 -178.94(15) . . . . ?
C105 C104 C109 C108 -1.4(3) . . . . ?
C103 N12 C110 C112 114.71(19) . . . . ?
C109 N12 C110 C112 -70.2(2) . . . . ?
C103 N12 C110 C111 -118.12(19) . . . . ?
C109 N12 C110 C111 57.0(2) . . . . ?
C204 N21 C203 N22 -0.19(18) . . . . ?
Ni N21 C203 N22 -178.25(10) . . . . ?
C204 N21 C203 Si2 179.70(11) . . . . ?
Ni N21 C203 Si2 1.63(16) . . . . ?
C209 N22 C203 N21 -0.01(18) . . . . ?
C212 N22 C203 N21 179.92(15) . . . . ?
C209 N22 C203 Si2 -179.88(13) . . . . ?
C212 N22 C203 Si2 0.1(2) . . . . ?
C203 N21 C204 C205 -179.80(18) . . . . ?
Ni N21 C204 C205 -2.3(3) . . . . ?
C203 N21 C204 C209 0.32(18) . . . . ?
Ni N21 C204 C209 177.82(12) . . . . ?
N21 C204 C205 C206 179.47(18) . . . . ?
C209 C204 C205 C206 -0.7(3) . . . . ?
C204 C205 C206 C207 0.9(3) . . . . ?
C205 C206 C207 C208 -0.5(3) . . . . ?
C206 C207 C208 C209 -0.2(3) . . . . ?
C203 N22 C209 C208 179.99(19) . . . . ?
C212 N22 C209 C208 0.1(3) . . . . ?
C203 N22 C209 C204 0.20(18) . . . . ?
C212 N22 C209 C204 -179.73(15) . . . . ?
C207 C208 C209 N22 -179.3(2) . . . . ?
C207 C208 C209 C204 0.5(3) . . . . ?
N21 C204 C209 N22 -0.32(19) . . . . ?
C205 C204 C209 N22 179.78(15) . . . . ?
N21 C204 C209 C208 179.86(16) . . . . ?
C205 C204 C209 C208 0.0(3) . . . . ?
C203 N22 C212 C211 117.35(18) . . . . ?
C209 N22 C212 C211 -62.7(2) . . . . ?
C203 N22 C212 C210 -115.67(19) . . . . ?
C209 N22 C212 C210 64.2(2) . . . . ?
C304 N31 C303 N32 0.6(2) . . . . ?
Ni N31 C303 N32 -174.48(12) . . . . ?
C304 N31 C303 Si3 -173.75(12) . . . . ?
Ni N31 C303 Si3 11.21(18) . . . . ?
C309 N32 C303 N31 0.6(2) . . . . ?
C310 N32 C303 N31 -173.96(19) . . . . ?
C309 N32 C303 Si3 173.30(15) . . . . ?
C310 N32 C303 Si3 -1.2(3) . . . . ?
C1 Si3 C303 N31 -35.29(15) . . . . ?
C301 Si3 C303 N31 84.12(15) . . . . ?
C302 Si3 C303 N31 -163.48(14) . . . . ?
C1 Si3 C303 N32 152.12(19) . . . . ?
C301 Si3 C303 N32 -88.5(2) . . . . ?
C302 Si3 C303 N32 23.9(2) . . . . ?
C303 N31 C304 C305 177.8(2) . . . . ?
Ni N31 C304 C305 -8.3(3) . . . . ?
C303 N31 C304 C309 -1.4(2) . . . . ?
Ni N31 C304 C309 172.45(13) . . . . ?
N31 C304 C305 C306 178.41(19) . . . . ?
C309 C304 C305 C306 -2.4(3) . . . . ?
C304 C305 C306 C307 -1.0(3) . . . . ?
C305 C306 C307 C308 3.0(3) . . . . ?
C306 C307 C308 C309 -1.4(3) . . . . ?
C303 N32 C309 C308 176.8(2) . . . . ?
C310 N32 C309 C308 -8.9(4) . . . . ?
C303 N32 C309 C304 -1.4(2) . . . . ?
C310 N32 C309 C304 172.9(2) . . . . ?
C307 C308 C309 N32 -179.9(2) . . . . ?
C307 C308 C309 C304 -2.0(3) . . . . ?
C305 C304 C309 N32 -177.59(17) . . . . ?
N31 C304 C309 N32 1.8(2) . . . . ?
C305 C304 C309 C308 4.0(3) . . . . ?
N31 C304 C309 C308 -176.67(18) . . . . ?
C303 N32 C310 C311 -116.7(2) . . . . ?
C309 N32 C310 C311 69.9(3) . . . . ?
C303 N32 C310 C312 115.5(2) . . . . ?
C309 N32 C310 C312 -57.9(3) . . . . ?
C404 O C401 C402 0.2(3) . . . . ?
O C401 C402 C403 -13.3(4) . . . . ?
C401 C402 C403 C404 20.8(5) . . . . ?
C401 O C404 C403 12.3(3) . . . . ?
C402 C403 C404 O -21.0(4) . . . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_cuc4mr
_database_code_depnum_ccdc_archive 'CCDC 1529724'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H108 Cu2 N12 Si6'
_chemical_formula_weight         1533.40

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.4836(19)
_cell_length_b                   16.4836(19)
_cell_length_c                   26.069(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6134.3(16)
_cell_formula_units_Z            3
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.53

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33358
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.626
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4192
_reflns_number_gt                3885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+11.5002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4192
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.6667 0.3333 0.52707(2) 0.01757(7) Uani 1 3 d S T P . .
Si1 Si 0.71824(2) 0.25962(2) 0.62613(2) 0.01824(8) Uani 1 1 d . . . . .
N11 N 0.69073(7) 0.18602(7) 0.56927(4) 0.01979(18) Uani 1 1 d . . . . .
N12 N 0.66269(7) 0.15767(7) 0.48708(4) 0.02058(18) Uani 1 1 d . . . . .
C1 C 0.6667 0.3333 0.62022(7) 0.0176(3) Uani 1 3 d S T P . .
C2 C 0.93709(16) 0.03092(16) 0.49937(14) 0.0726(8) Uani 1 1 d . . . . .
H2A H 0.8934 0.0524 0.4976 0.087 Uiso 1 1 calc R U . . .
C11 C 0.68059(11) 0.17612(11) 0.68189(5) 0.0320(3) Uani 1 1 d . . . . .
H11A H 0.6235 0.1179 0.6728 0.048 Uiso 1 1 calc R U . . .
H11B H 0.6682 0.2046 0.7117 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7305 0.1624 0.6903 0.048 Uiso 1 1 calc R U . . .
C12 C 0.84939(9) 0.32494(9) 0.62481(5) 0.0267(2) Uani 1 1 d . . . . .
H12A H 0.8714 0.3682 0.5956 0.040 Uiso 1 1 calc R U . . .
H12B H 0.8720 0.2804 0.6214 0.040 Uiso 1 1 calc R U . . .
H12C H 0.8734 0.3604 0.6568 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67182(8) 0.21844(8) 0.52501(4) 0.0190(2) Uani 1 1 d . . . . .
C14 C 0.69541(8) 0.10520(8) 0.55852(5) 0.0217(2) Uani 1 1 d . . . . .
C15 C 0.71443(10) 0.04761(9) 0.58927(5) 0.0288(3) Uani 1 1 d . . . . .
H15A H 0.7287 0.0608 0.6247 0.035 Uiso 1 1 calc R U . . .
C16 C 0.71175(12) -0.03001(11) 0.56632(6) 0.0361(3) Uani 1 1 d . . . . .
H16A H 0.7243 -0.0705 0.5865 0.043 Uiso 1 1 calc R U . . .
C17 C 0.69105(12) -0.04957(10) 0.51427(6) 0.0362(3) Uani 1 1 d . . . . .
H17A H 0.6888 -0.1036 0.4999 0.043 Uiso 1 1 calc R U . . .
C18 C 0.67369(10) 0.00855(10) 0.48321(6) 0.0298(3) Uani 1 1 d . . . . .
H18A H 0.6604 -0.0042 0.4477 0.036 Uiso 1 1 calc R U . . .
C19 C 0.67649(8) 0.08629(8) 0.50605(5) 0.0225(2) Uani 1 1 d . . . . .
C20 C 0.63555(9) 0.16706(9) 0.43468(4) 0.0240(2) Uani 1 1 d . . . . .
H20A H 0.6311 0.2254 0.4340 0.029 Uiso 1 1 calc R U . . .
C21 C 0.70974(12) 0.18039(13) 0.39551(6) 0.0395(3) Uani 1 1 d . . . . .
H21A H 0.7708 0.2321 0.4063 0.059 Uiso 1 1 calc R U . . .
H21B H 0.6933 0.1949 0.3620 0.059 Uiso 1 1 calc R U . . .
H21C H 0.7129 0.1227 0.3930 0.059 Uiso 1 1 calc R U . . .
C22 C 0.53838(10) 0.08596(10) 0.42200(6) 0.0326(3) Uani 1 1 d . . . . .
H22A H 0.4935 0.0826 0.4478 0.049 Uiso 1 1 calc R U . . .
H22B H 0.5398 0.0272 0.4220 0.049 Uiso 1 1 calc R U . . .
H22C H 0.5193 0.0959 0.3881 0.049 Uiso 1 1 calc R U . . .


_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
Cu C13 1.9384(12) . ?
Cu C13 1.9384(12) 2_655 ?
Cu C13 1.9384(12) 3_665 ?
Cu C1 2.4283(18) . ?
Si1 C1 1.8042(4) . ?
Si1 N11 1.8233(10) . ?
Si1 C12 1.8726(13) . ?
Si1 C11 1.8811(13) . ?
N11 C13 1.3715(14) . ?
N11 C14 1.4007(15) . ?
N12 C13 1.3613(14) . ?
N12 C19 1.3958(15) . ?
N12 C20 1.4694(15) . ?
C1 Si1 1.8042(4) 2_655 ?
C1 Si1 1.8042(4) 3_665 ?
C2 C2 1.366(2) 11_666 ?
C2 C2 1.366(2) 12_546 ?
C14 C15 1.3928(17) . ?
C14 C19 1.4028(17) . ?
C15 C16 1.3930(19) . ?
C16 C17 1.397(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.3927(17) . ?
C20 C21 1.5225(19) . ?
C20 C22 1.5233(18) . ?

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
C13 Cu C13 119.921(4) . 2_655 ?
C13 Cu C13 119.923(3) . 3_665 ?
C13 Cu C13 119.927(3) 2_655 3_665 ?
C13 Cu C1 91.59(3) . . ?
C13 Cu C1 91.59(3) 2_655 . ?
C13 Cu C1 91.59(3) 3_665 . ?
C1 Si1 N11 109.55(6) . . ?
C1 Si1 C12 114.11(4) . . ?
N11 Si1 C12 101.48(5) . . ?
C1 Si1 C11 117.68(7) . . ?
N11 Si1 C11 105.07(6) . . ?
C12 Si1 C11 107.37(7) . . ?
C13 N11 C14 109.49(9) . . ?
C13 N11 Si1 117.00(8) . . ?
C14 N11 Si1 133.00(8) . . ?
C13 N12 C19 111.00(10) . . ?
C13 N12 C20 121.67(10) . . ?
C19 N12 C20 127.22(10) . . ?
Si1 C1 Si1 119.279(17) . 2_655 ?
Si1 C1 Si1 119.279(17) . 3_665 ?
Si1 C1 Si1 119.279(17) 2_655 3_665 ?
Si1 C1 Cu 94.90(6) . . ?
Si1 C1 Cu 94.90(6) 2_655 . ?
Si1 C1 Cu 94.90(6) 3_665 . ?
C2 C2 C2 119.94(3) 11_666 12_546 ?
N12 C13 N11 106.70(10) . . ?
N12 C13 Cu 134.14(9) . . ?
N11 C13 Cu 119.14(8) . . ?
C15 C14 N11 132.16(11) . . ?
C15 C14 C19 120.70(11) . . ?
N11 C14 C19 107.14(10) . . ?
C14 C15 C16 117.66(13) . . ?
C15 C16 C17 121.41(13) . . ?
C18 C17 C16 121.18(13) . . ?
C17 C18 C19 117.51(13) . . ?
C18 C19 N12 132.81(12) . . ?
C18 C19 C14 121.52(12) . . ?
N12 C19 C14 105.66(10) . . ?
N12 C20 C21 111.95(11) . . ?
N12 C20 C22 110.56(10) . . ?
C21 C20 C22 113.41(12) . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_mgmr
_database_code_depnum_ccdc_archive 'CCDC 1529728'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H60 Mg N6 Si3'
_chemical_formula_weight         781.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.8340(11)
_cell_length_b                   17.1903(15)
_cell_length_c                   20.4108(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.1684(13)
_cell_angle_gamma                90
_cell_volume                     4457.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.59

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .6902
_exptl_absorpt_correction_T_max  .7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72760
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13721
_reflns_number_gt                11275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+2.0550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13721
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.28423(3) 0.79377(2) 0.01843(2) 0.01822(8) Uani 1 1 d . . . . .
N11 N 0.12175(8) 0.81759(6) -0.02562(5) 0.01980(19) Uani 1 1 d . . . . .
N12 N -0.04415(8) 0.84898(6) -0.01516(5) 0.02026(19) Uani 1 1 d . . . . .
N21 N 0.34700(8) 0.68492(6) -0.01901(5) 0.01899(19) Uani 1 1 d . . . . .
N22 N 0.32507(8) 0.56386(6) -0.05880(5) 0.01921(19) Uani 1 1 d . . . . .
N31 N 0.33501(8) 0.84518(6) 0.11782(5) 0.02067(19) Uani 1 1 d . . . . .
N32 N 0.39631(8) 0.83586(6) 0.22570(5) 0.01940(19) Uani 1 1 d . . . . .
Si1 Si 0.07530(3) 0.75428(2) 0.09380(2) 0.01792(7) Uani 1 1 d . . . . .
Si2 Si 0.18238(2) 0.61349(2) 0.03678(2) 0.01610(7) Uani 1 1 d . . . . .
Si3 Si 0.29060(2) 0.69572(2) 0.16100(2) 0.01651(7) Uani 1 1 d . . . . .
C2 C 0.36525(11) 0.87606(8) -0.03791(7) 0.0270(3) Uani 1 1 d . . . . .
H2A H 0.4372 0.8840 -0.0155 0.041 Uiso 1 1 calc R U . . .
H2B H 0.3275 0.9258 -0.0411 0.041 Uiso 1 1 calc R U . . .
H2C H 0.3675 0.8554 -0.0824 0.041 Uiso 1 1 calc R U . . .
C1 C 0.19534(9) 0.70110(6) 0.08638(5) 0.0166(2) Uani 1 1 d . . . . .
C40B C 0.6697(2) 0.87971(15) 0.15747(17) 0.0679(8) Uani 0.544(6) 1 d G . P A 1
H40A H 0.6401 0.9260 0.1373 0.082 Uiso 0.544(6) 1 calc R U P A 1
C41B C 0.62561(18) 0.80797(19) 0.13820(14) 0.0679(8) Uani 0.544(6) 1 d G . P A
1
H41A H 0.5660 0.8053 0.1049 0.082 Uiso 0.544(6) 1 calc R U P A 1
C42B C 0.6688(2) 0.74020(14) 0.16768(16) 0.0679(8) Uani 0.544(6) 1 d G . P A 1
H42A H 0.6387 0.6912 0.1545 0.082 Uiso 0.544(6) 1 calc R U P A 1
C43B C 0.7561(2) 0.74417(17) 0.21645(15) 0.0679(8) Uani 0.544(6) 1 d G . P A 1
H43A H 0.7856 0.6978 0.2366 0.082 Uiso 0.544(6) 1 calc R U P A 1
C44B C 0.80009(17) 0.8159(2) 0.23572(14) 0.0679(8) Uani 0.544(6) 1 d G . P A 1
H44A H 0.8597 0.8186 0.2690 0.082 Uiso 0.544(6) 1 calc R U P A 1
C45B C 0.7569(2) 0.88369(16) 0.20624(17) 0.0679(8) Uani 0.544(6) 1 d G . P A 1
H45A H 0.7870 0.9327 0.2194 0.082 Uiso 0.544(6) 1 calc R U P A 1
C40A C 0.6333(2) 0.86959(19) 0.13266(16) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H40B H 0.5845 0.8994 0.1035 0.072 Uiso 0.456(6) 1 calc R U P A 2
C41A C 0.6255(2) 0.7889(2) 0.13312(17) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H41B H 0.5713 0.7636 0.1043 0.072 Uiso 0.456(6) 1 calc R U P A 2
C42A C 0.6970(3) 0.74536(15) 0.17572(19) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H42B H 0.6916 0.6902 0.1760 0.072 Uiso 0.456(6) 1 calc R U P A 2
C43A C 0.7763(2) 0.7824(2) 0.21786(16) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H43B H 0.8251 0.7526 0.2470 0.072 Uiso 0.456(6) 1 calc R U P A 2
C44A C 0.7841(2) 0.8631(2) 0.21740(17) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H44B H 0.8383 0.8884 0.2462 0.072 Uiso 0.456(6) 1 calc R U P A 2
C45A C 0.7126(3) 0.90665(15) 0.17480(19) 0.0600(9) Uani 0.456(6) 1 d G . P A 2
H45B H 0.7179 0.9618 0.1745 0.072 Uiso 0.456(6) 1 calc R U P A 2
C101 C -0.04313(11) 0.69327(8) 0.10576(8) 0.0306(3) Uani 1 1 d . . . . .
H10D H -0.0931 0.7250 0.1263 0.046 Uiso 1 1 calc R U . . .
H10E H -0.0205 0.6490 0.1345 0.046 Uiso 1 1 calc R U . . .
H10F H -0.0771 0.6742 0.0627 0.046 Uiso 1 1 calc R U . . .
C102 C 0.08429(11) 0.83212(8) 0.15916(7) 0.0287(3) Uani 1 1 d . . . . .
H10A H 0.0176 0.8607 0.1552 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1414 0.8681 0.1532 0.043 Uiso 1 1 calc R U . . .
H10C H 0.0985 0.8081 0.2031 0.043 Uiso 1 1 calc R U . . .
C103 C 0.04528(9) 0.81065(7) 0.01234(6) 0.0188(2) Uani 1 1 d . . . . .
C104 C 0.07989(10) 0.86215(7) -0.07997(6) 0.0211(2) Uani 1 1 d . . . . .
C105 C 0.12605(11) 0.88574(8) -0.13484(6) 0.0262(3) Uani 1 1 d . . . . .
H10J H 0.1963 0.8719 -0.1394 0.031 Uiso 1 1 calc R U . . .
C106 C 0.06475(13) 0.93032(8) -0.18226(7) 0.0316(3) Uani 1 1 d . . . . .
H10I H 0.0937 0.9470 -0.2202 0.038 Uiso 1 1 calc R U . . .
C107 C -0.03833(13) 0.95129(8) -0.17566(7) 0.0330(3) Uani 1 1 d . . . . .
H10H H -0.0772 0.9825 -0.2090 0.040 Uiso 1 1 calc R U . . .
C108 C -0.08543(12) 0.92790(8) -0.12196(7) 0.0287(3) Uani 1 1 d . . . . .
H10G H -0.1558 0.9419 -0.1177 0.034 Uiso 1 1 calc R U . . .
C109 C -0.02399(10) 0.88243(7) -0.07410(6) 0.0221(2) Uani 1 1 d . . . . .
C110 C -0.13918(10) 0.86014(8) 0.01686(6) 0.0233(2) Uani 1 1 d . . . . .
H11A H -0.1270 0.8324 0.0603 0.028 Uiso 1 1 calc R U . . .
C111 C -0.15390(12) 0.94595(8) 0.03154(8) 0.0324(3) Uani 1 1 d . . . . .
H11E H -0.2156 0.9523 0.0544 0.049 Uiso 1 1 calc R U . . .
H11F H -0.1644 0.9753 -0.0101 0.049 Uiso 1 1 calc R U . . .
H11G H -0.0912 0.9655 0.0598 0.049 Uiso 1 1 calc R U . . .
C112 C -0.23526(11) 0.82290(9) -0.02382(8) 0.0333(3) Uani 1 1 d . . . . .
H11B H -0.2969 0.8303 -0.0012 0.050 Uiso 1 1 calc R U . . .
H11C H -0.2225 0.7672 -0.0288 0.050 Uiso 1 1 calc R U . . .
H11D H -0.2480 0.8474 -0.0676 0.050 Uiso 1 1 calc R U . . .
C201 C 0.19752(11) 0.51820(7) 0.08333(6) 0.0248(2) Uani 1 1 d . . . . .
H20D H 0.1669 0.4761 0.0544 0.037 Uiso 1 1 calc R U . . .
H20E H 0.1611 0.5214 0.1223 0.037 Uiso 1 1 calc R U . . .
H20F H 0.2724 0.5077 0.0974 0.037 Uiso 1 1 calc R U . . .
C202 C 0.05672(10) 0.60368(8) -0.02217(7) 0.0251(2) Uani 1 1 d . . . . .
H20A H 0.0665 0.5658 -0.0566 0.038 Uiso 1 1 calc R U . . .
H20B H 0.0376 0.6542 -0.0426 0.038 Uiso 1 1 calc R U . . .
H20C H 0.0004 0.5859 0.0020 0.038 Uiso 1 1 calc R U . . .
C203 C 0.29150(9) 0.61917(7) -0.01786(6) 0.0181(2) Uani 1 1 d . . . . .
C204 C 0.42033(9) 0.67140(7) -0.06189(6) 0.0201(2) Uani 1 1 d . . . . .
C205 C 0.49941(10) 0.71990(8) -0.07967(7) 0.0255(2) Uani 1 1 d . . . . .
H20G H 0.5094 0.7710 -0.0622 0.031 Uiso 1 1 calc R U . . .
C206 C 0.56257(11) 0.69066(9) -0.12360(7) 0.0302(3) Uani 1 1 d . . . . .
H20H H 0.6163 0.7226 -0.1368 0.036 Uiso 1 1 calc R U . . .
C207 C 0.54882(11) 0.61490(9) -0.14895(7) 0.0289(3) Uani 1 1 d . . . . .
H20I H 0.5935 0.5968 -0.1790 0.035 Uiso 1 1 calc R U . . .
C208 C 0.47177(10) 0.56583(8) -0.13129(6) 0.0249(2) Uani 1 1 d . . . . .
H20J H 0.4630 0.5144 -0.1482 0.030 Uiso 1 1 calc R U . . .
C209 C 0.40745(9) 0.59559(7) -0.08730(6) 0.0202(2) Uani 1 1 d . . . . .
C210 C 0.27851(10) 0.48595(7) -0.07094(6) 0.0220(2) Uani 1 1 d . . . . .
H21A H 0.2165 0.4832 -0.0464 0.026 Uiso 1 1 calc R U . . .
C211 C 0.23677(12) 0.47436(9) -0.14411(7) 0.0301(3) Uani 1 1 d . . . . .
H21E H 0.1956 0.4262 -0.1497 0.045 Uiso 1 1 calc R U . . .
H21F H 0.2960 0.4709 -0.1694 0.045 Uiso 1 1 calc R U . . .
H21G H 0.1919 0.5185 -0.1601 0.045 Uiso 1 1 calc R U . . .
C212 C 0.35507(12) 0.42270(8) -0.04257(7) 0.0313(3) Uani 1 1 d . . . . .
H21B H 0.3203 0.3719 -0.0481 0.047 Uiso 1 1 calc R U . . .
H21C H 0.3775 0.4326 0.0046 0.047 Uiso 1 1 calc R U . . .
H21D H 0.4167 0.4230 -0.0659 0.047 Uiso 1 1 calc R U . . .
C301 C 0.23527(10) 0.66467(8) 0.23744(6) 0.0241(2) Uani 1 1 d . . . . .
H30A H 0.2923 0.6613 0.2747 0.036 Uiso 1 1 calc R U . . .
H30B H 0.2015 0.6137 0.2299 0.036 Uiso 1 1 calc R U . . .
H30C H 0.1832 0.7029 0.2475 0.036 Uiso 1 1 calc R U . . .
C302 C 0.40947(10) 0.63359(8) 0.15505(7) 0.0246(2) Uani 1 1 d . . . . .
H30D H 0.4652 0.6465 0.1914 0.037 Uiso 1 1 calc R U . . .
H30E H 0.4347 0.6433 0.1127 0.037 Uiso 1 1 calc R U . . .
H30F H 0.3905 0.5786 0.1580 0.037 Uiso 1 1 calc R U . . .
C303 C 0.34627(9) 0.79859(7) 0.17078(6) 0.0185(2) Uani 1 1 d . . . . .
C304 C 0.41565(9) 0.91196(7) 0.20769(6) 0.0209(2) Uani 1 1 d . . . . .
C305 C 0.46120(10) 0.97588(7) 0.24342(7) 0.0250(2) Uani 1 1 d . . . . .
H30G H 0.4845 0.9728 0.2896 0.030 Uiso 1 1 calc R U . . .
C306 C 0.47062(11) 1.04378(8) 0.20820(8) 0.0290(3) Uani 1 1 d . . . . .
H30H H 0.5017 1.0882 0.2307 0.035 Uiso 1 1 calc R U . . .
C307 C 0.43542(11) 1.04851(8) 0.14016(8) 0.0302(3) Uani 1 1 d . . . . .
H30I H 0.4440 1.0959 0.1175 0.036 Uiso 1 1 calc R U . . .
C308 C 0.38839(11) 0.98571(8) 0.10502(7) 0.0276(3) Uani 1 1 d . . . . .
H30J H 0.3639 0.9894 0.0590 0.033 Uiso 1 1 calc R U . . .
C309 C 0.37835(10) 0.91658(7) 0.13983(6) 0.0220(2) Uani 1 1 d . . . . .
C310 C 0.43008(10) 0.79835(7) 0.29015(6) 0.0211(2) Uani 1 1 d . . . . .
H31A H 0.4185 0.7412 0.2837 0.025 Uiso 1 1 calc R U . . .
C311 C 0.36150(11) 0.82471(9) 0.34091(7) 0.0300(3) Uani 1 1 d . . . . .
H31E H 0.3806 0.7955 0.3821 0.045 Uiso 1 1 calc R U . . .
H31F H 0.2873 0.8153 0.3237 0.045 Uiso 1 1 calc R U . . .
H31G H 0.3724 0.8804 0.3496 0.045 Uiso 1 1 calc R U . . .
C312 C 0.54743(10) 0.81023(8) 0.31277(7) 0.0275(3) Uani 1 1 d . . . . .
H31B H 0.5697 0.7784 0.3521 0.041 Uiso 1 1 calc R U . . .
H31C H 0.5610 0.8652 0.3235 0.041 Uiso 1 1 calc R U . . .
H31D H 0.5870 0.7947 0.2772 0.041 Uiso 1 1 calc R U . . .


_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
Mg C2 2.1781(13) . ?
Mg N11 2.1890(11) . ?
Mg N21 2.2156(11) . ?
Mg N31 2.2238(11) . ?
Mg C1 2.4925(12) . ?
N11 C103 1.3393(15) . ?
N11 C104 1.3917(15) . ?
N12 C103 1.3725(15) . ?
N12 C109 1.3904(16) . ?
N12 C110 1.4758(16) . ?
N21 C203 1.3380(15) . ?
N21 C204 1.3927(15) . ?
N22 C203 1.3748(15) . ?
N22 C209 1.3886(15) . ?
N22 C210 1.4733(16) . ?
N31 C303 1.3364(15) . ?
N31 C309 1.3953(15) . ?
N32 C303 1.3694(15) . ?
N32 C304 1.3906(15) . ?
N32 C310 1.4737(16) . ?
Si1 C1 1.8161(12) . ?
Si1 C102 1.8814(14) . ?
Si1 C101 1.8908(14) . ?
Si1 C103 1.9157(12) . ?
Si2 C1 1.8091(12) . ?
Si2 C202 1.8777(13) . ?
Si2 C201 1.8896(13) . ?
Si2 C203 1.9128(12) . ?
Si3 C1 1.8150(12) . ?
Si3 C302 1.8803(13) . ?
Si3 C301 1.8810(13) . ?
Si3 C303 1.9070(12) . ?
C40B C41B 1.3900 . ?
C40B C45B 1.3900 . ?
C41B C42B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C45B 1.3900 . ?
C40A C41A 1.3900 . ?
C40A C45A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C104 C105 1.3994(18) . ?
C104 C109 1.3995(18) . ?
C105 C106 1.388(2) . ?
C106 C107 1.396(2) . ?
C107 C108 1.384(2) . ?
C108 C109 1.4030(17) . ?
C110 C111 1.5224(18) . ?
C110 C112 1.5260(19) . ?
C204 C205 1.4006(17) . ?
C204 C209 1.4037(17) . ?
C205 C206 1.3856(18) . ?
C206 C207 1.403(2) . ?
C207 C208 1.3859(19) . ?
C208 C209 1.3998(17) . ?
C210 C212 1.5236(18) . ?
C210 C211 1.5263(18) . ?
C304 C305 1.4000(17) . ?
C304 C309 1.4020(18) . ?
C305 C306 1.3851(19) . ?
C306 C307 1.400(2) . ?
C307 C308 1.3860(19) . ?
C308 C309 1.3999(17) . ?
C310 C311 1.5207(18) . ?
C310 C312 1.5249(18) . ?

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
C2 Mg N11 99.21(5) . . ?
C2 Mg N21 98.17(5) . . ?
N11 Mg N21 112.84(4) . . ?
C2 Mg N31 97.10(5) . . ?
N11 Mg N31 116.04(4) . . ?
N21 Mg N31 125.20(4) . . ?
C2 Mg C1 178.06(5) . . ?
N11 Mg C1 82.15(4) . . ?
N21 Mg C1 82.51(4) . . ?
N31 Mg C1 81.05(4) . . ?
C103 N11 C104 106.18(10) . . ?
C103 N11 Mg 118.64(8) . . ?
C104 N11 Mg 131.89(8) . . ?
C103 N12 C109 107.75(10) . . ?
C103 N12 C110 125.24(10) . . ?
C109 N12 C110 126.62(10) . . ?
C203 N21 C204 106.19(10) . . ?
C203 N21 Mg 119.14(8) . . ?
C204 N21 Mg 131.99(8) . . ?
C203 N22 C209 107.82(10) . . ?
C203 N22 C210 125.19(10) . . ?
C209 N22 C210 126.97(10) . . ?
C303 N31 C309 105.93(10) . . ?
C303 N31 Mg 118.92(8) . . ?
C309 N31 Mg 134.02(8) . . ?
C303 N32 C304 107.71(10) . . ?
C303 N32 C310 124.77(10) . . ?
C304 N32 C310 127.35(10) . . ?
C1 Si1 C102 116.74(6) . . ?
C1 Si1 C101 116.01(6) . . ?
C102 Si1 C101 105.81(7) . . ?
C1 Si1 C103 104.51(5) . . ?
C102 Si1 C103 103.90(6) . . ?
C101 Si1 C103 109.05(6) . . ?
C1 Si2 C202 115.83(6) . . ?
C1 Si2 C201 116.46(6) . . ?
C202 Si2 C201 105.19(6) . . ?
C1 Si2 C203 105.49(5) . . ?
C202 Si2 C203 105.32(6) . . ?
C201 Si2 C203 107.81(6) . . ?
C1 Si3 C302 115.51(6) . . ?
C1 Si3 C301 114.95(6) . . ?
C302 Si3 C301 107.32(6) . . ?
C1 Si3 C303 103.79(5) . . ?
C302 Si3 C303 103.78(6) . . ?
C301 Si3 C303 110.87(6) . . ?
Si2 C1 Si3 115.12(6) . . ?
Si2 C1 Si1 117.01(6) . . ?
Si3 C1 Si1 115.71(6) . . ?
Si2 C1 Mg 103.52(5) . . ?
Si3 C1 Mg 101.09(5) . . ?
Si1 C1 Mg 100.69(5) . . ?
C41B C40B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C44B C45B C40B 120.0 . . ?
C41A C40A C45A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C44A C45A C40A 120.0 . . ?
N11 C103 N12 111.07(10) . . ?
N11 C103 Si1 118.27(9) . . ?
N12 C103 Si1 130.63(9) . . ?
N11 C104 C105 129.65(12) . . ?
N11 C104 C109 109.47(11) . . ?
C105 C104 C109 120.87(12) . . ?
C106 C105 C104 117.11(13) . . ?
C105 C106 C107 121.75(13) . . ?
C108 C107 C106 121.86(13) . . ?
C107 C108 C109 116.59(14) . . ?
N12 C109 C104 105.53(10) . . ?
N12 C109 C108 132.66(13) . . ?
C104 C109 C108 121.81(12) . . ?
N12 C110 C111 110.28(11) . . ?
N12 C110 C112 111.05(11) . . ?
C111 C110 C112 113.60(11) . . ?
N21 C203 N22 111.10(10) . . ?
N21 C203 Si2 119.28(8) . . ?
N22 C203 Si2 129.63(9) . . ?
N21 C204 C205 130.00(12) . . ?
N21 C204 C209 109.43(10) . . ?
C205 C204 C209 120.56(11) . . ?
C206 C205 C204 117.64(13) . . ?
C205 C206 C207 121.39(12) . . ?
C208 C207 C206 121.73(12) . . ?
C207 C208 C209 116.87(12) . . ?
N22 C209 C208 132.73(12) . . ?
N22 C209 C204 105.45(10) . . ?
C208 C209 C204 121.81(11) . . ?
N22 C210 C212 111.13(11) . . ?
N22 C210 C211 111.15(10) . . ?
C212 C210 C211 113.36(11) . . ?
N31 C303 N32 111.47(10) . . ?
N31 C303 Si3 118.37(9) . . ?
N32 C303 Si3 130.14(9) . . ?
N32 C304 C305 132.66(12) . . ?
N32 C304 C309 105.42(10) . . ?
C305 C304 C309 121.92(12) . . ?
C306 C305 C304 116.87(12) . . ?
C305 C306 C307 121.60(12) . . ?
C308 C307 C306 121.56(13) . . ?
C307 C308 C309 117.60(13) . . ?
N31 C309 C308 130.14(12) . . ?
N31 C309 C304 109.43(11) . . ?
C308 C309 C304 120.43(12) . . ?
N32 C310 C311 110.63(11) . . ?
N32 C310 C312 111.36(10) . . ?
C311 C310 C312 113.34(11) . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_mrlis10_sq
_database_code_depnum_ccdc_archive 'CCDC 1529727'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H51 Li N6 Si3'
_chemical_formula_weight         671.04

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   20.191(2)
_cell_length_b                   20.191(2)
_cell_length_c                   20.191(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8231(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9784
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.73

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65610
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         30.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4198
_reflns_number_gt                3609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+4.2121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1521 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.05(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4198
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 0.2439(2) 0.2439(2) 0.2439(2) 0.0313(14) Uani 1 3 d S T P . .
Si1 Si 0.17835(3) 0.23235(3) 0.10756(3) 0.02782(16) Uani 1 1 d . . . . .
N11 N 0.28402(10) 0.29807(11) 0.17020(11) 0.0293(4) Uani 1 1 d . . . . .
N12 N 0.27832(11) 0.33353(11) 0.06585(11) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.17891(11) 0.17891(11) 0.17891(11) 0.0263(7) Uani 1 3 d S T P . .
C101 C 0.10908(14) 0.29398(15) 0.10501(16) 0.0386(6) Uani 1 1 d . . . . .
H10A H 0.0675 0.2712 0.0946 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1183 0.3272 0.0709 0.058 Uiso 1 1 calc R U . . .
H10C H 0.1052 0.3158 0.1482 0.058 Uiso 1 1 calc R U . . .
C102 C 0.17832(17) 0.18955(15) 0.02470(13) 0.0392(6) Uani 1 1 d . . . . .
H10D H 0.1555 0.1469 0.0285 0.059 Uiso 1 1 calc R U . . .
H10E H 0.2241 0.1821 0.0103 0.059 Uiso 1 1 calc R U . . .
H10F H 0.1554 0.2173 -0.0078 0.059 Uiso 1 1 calc R U . . .
C103 C 0.25356(12) 0.29020(12) 0.11243(12) 0.0292(5) Uani 1 1 d . . . . .
C104 C 0.32993(12) 0.34785(12) 0.16111(14) 0.0308(5) Uani 1 1 d . . . . .
C105 C 0.37415(14) 0.37517(14) 0.20661(16) 0.0373(6) Uani 1 1 d . . . . .
H10G H 0.3759 0.3599 0.2511 0.045 Uiso 1 1 calc R U . . .
C106 C 0.41523(14) 0.42516(15) 0.18460(18) 0.0437(7) Uani 1 1 d . . . . .
H10H H 0.4457 0.4448 0.2146 0.052 Uiso 1 1 calc R U . . .
C107 C 0.41286(16) 0.44734(15) 0.11920(19) 0.0464(7) Uani 1 1 d . . . . .
H10I H 0.4421 0.4817 0.1057 0.056 Uiso 1 1 calc R U . . .
C108 C 0.36934(15) 0.42089(14) 0.07351(17) 0.0403(6) Uani 1 1 d . . . . .
H10J H 0.3680 0.4361 0.0290 0.048 Uiso 1 1 calc R U . . .
C109 C 0.32731(13) 0.37041(12) 0.09605(14) 0.0320(5) Uani 1 1 d . . . . .
C110 C 0.25612(15) 0.33866(13) -0.00331(14) 0.0380(6) Uani 1 1 d . . . . .
H11A H 0.2170 0.3088 -0.0084 0.046 Uiso 1 1 calc R U . . .
C111 C 0.2332(2) 0.40829(16) -0.01935(18) 0.0535(9) Uani 1 1 d . . . . .
H11B H 0.2029 0.4238 0.0153 0.080 Uiso 1 1 calc R U . . .
H11C H 0.2102 0.4083 -0.0621 0.080 Uiso 1 1 calc R U . . .
H11D H 0.2717 0.4378 -0.0216 0.080 Uiso 1 1 calc R U . . .
C112 C 0.3093(2) 0.3138(2) -0.05009(17) 0.0552(9) Uani 1 1 d . . . . .
H11E H 0.3221 0.2687 -0.0375 0.083 Uiso 1 1 calc R U . . .
H11F H 0.3480 0.3429 -0.0475 0.083 Uiso 1 1 calc R U . . .
H11G H 0.2922 0.3137 -0.0955 0.083 Uiso 1 1 calc R U . . .


_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
Li N11 2.016(2) . ?
Li N11 2.017(2) 9 ?
Li N11 2.017(2) 5 ?
Li C1 2.273(9) . ?
Li Si1 3.064(6) 9 ?
Li Si1 3.064(6) 5 ?
Li Si1 3.064(6) . ?
Si1 C1 1.7999(9) . ?
Si1 C101 1.873(3) . ?
Si1 C102 1.883(3) . ?
Si1 C103 1.918(2) . ?
N11 C103 1.328(3) . ?
N11 C104 1.380(3) . ?
N12 C103 1.378(3) . ?
N12 C109 1.380(3) . ?
N12 C110 1.470(4) . ?
C1 Si1 1.7999(9) 9 ?
C1 Si1 1.7999(9) 5 ?
C104 C109 1.391(4) . ?
C104 C105 1.395(4) . ?
C105 C106 1.380(4) . ?
C106 C107 1.395(5) . ?
C107 C108 1.381(5) . ?
C108 C109 1.402(4) . ?
C110 C112 1.516(5) . ?
C110 C111 1.515(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Li N11 118.61(9) . 9 ?
N11 Li N11 118.61(9) . 5 ?
N11 Li N11 118.61(9) 9 5 ?
N11 Li C1 96.8(2) . . ?
N11 Li C1 96.8(2) 9 . ?
N11 Li C1 96.8(2) 5 . ?
N11 Li Si1 101.47(19) . 9 ?
N11 Li Si1 63.35(14) 9 9 ?
N11 Li Si1 122.6(3) 5 9 ?
C1 Li Si1 35.68(8) . 9 ?
N11 Li Si1 122.6(3) . 5 ?
N11 Li Si1 101.47(19) 9 5 ?
N11 Li Si1 63.35(14) 5 5 ?
C1 Li Si1 35.68(8) . 5 ?
Si1 Li Si1 60.67(14) 9 5 ?
N11 Li Si1 63.35(14) . . ?
N11 Li Si1 122.6(3) 9 . ?
N11 Li Si1 101.47(19) 5 . ?
C1 Li Si1 35.68(8) . . ?
Si1 Li Si1 60.67(14) 9 . ?
Si1 Li Si1 60.67(14) 5 . ?
C1 Si1 C101 115.15(10) . . ?
C1 Si1 C102 115.86(14) . . ?
C101 Si1 C102 106.27(14) . . ?
C1 Si1 C103 108.60(14) . . ?
C101 Si1 C103 100.84(12) . . ?
C102 Si1 C103 108.98(13) . . ?
C1 Si1 Li 47.45(15) . . ?
C101 Si1 Li 107.26(11) . . ?
C102 Si1 Li 146.46(11) . . ?
C103 Si1 Li 64.24(11) . . ?
C103 N11 C104 106.3(2) . . ?
C103 N11 Li 113.4(3) . . ?
C104 N11 Li 139.7(3) . . ?
C103 N12 C109 107.5(2) . . ?
C103 N12 C110 125.6(2) . . ?
C109 N12 C110 126.9(2) . . ?
Si1 C1 Si1 118.59(5) . 9 ?
Si1 C1 Si1 118.59(5) . 5 ?
Si1 C1 Si1 118.59(5) 9 5 ?
Si1 C1 Li 96.88(13) . . ?
Si1 C1 Li 96.87(13) 9 . ?
Si1 C1 Li 96.87(13) 5 . ?
N11 C103 N12 110.8(2) . . ?
N11 C103 Si1 118.98(18) . . ?
N12 C103 Si1 129.69(18) . . ?
N11 C104 C109 109.8(2) . . ?
N11 C104 C105 129.1(3) . . ?
C109 C104 C105 121.1(3) . . ?
C106 C105 C104 117.5(3) . . ?
C105 C106 C107 121.3(3) . . ?
C108 C107 C106 122.0(3) . . ?
C107 C108 C109 116.7(3) . . ?
N12 C109 C104 105.5(2) . . ?
N12 C109 C108 133.0(3) . . ?
C104 C109 C108 121.4(3) . . ?
N12 C110 C112 110.6(3) . . ?
N12 C110 C111 111.2(2) . . ?
C112 C110 C111 113.0(3) . . ?

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
C101 Si1 C1 Si1 167.48(18) . . . 9 ?
C102 Si1 C1 Si1 42.6(3) . . . 9 ?
C103 Si1 C1 Si1 -80.4(2) . . . 9 ?
Li Si1 C1 Si1 -101.7(2) . . . 9 ?
C101 Si1 C1 Si1 10.9(3) . . . 5 ?
C102 Si1 C1 Si1 -113.9(2) . . . 5 ?
C103 Si1 C1 Si1 123.1(2) . . . 5 ?
Li Si1 C1 Si1 101.7(2) . . . 5 ?
C101 Si1 C1 Li -90.80(12) . . . . ?
C102 Si1 C1 Li 144.34(12) . . . . ?
C103 Si1 C1 Li 21.35(8) . . . . ?
C104 N11 C103 N12 0.0(3) . . . . ?
Li N11 C103 N12 173.48(16) . . . . ?
C104 N11 C103 Si1 -172.54(17) . . . . ?
Li N11 C103 Si1 1.0(3) . . . . ?
C109 N12 C103 N11 0.3(3) . . . . ?
C110 N12 C103 N11 -179.9(2) . . . . ?
C109 N12 C103 Si1 171.79(19) . . . . ?
C110 N12 C103 Si1 -8.4(4) . . . . ?
C103 N11 C104 C109 -0.3(3) . . . . ?
Li N11 C104 C109 -171.0(2) . . . . ?
C103 N11 C104 C105 179.4(3) . . . . ?
Li N11 C104 C105 8.7(5) . . . . ?
N11 C104 C105 C106 -179.9(3) . . . . ?
C109 C104 C105 C106 -0.2(4) . . . . ?
C104 C105 C106 C107 -0.3(4) . . . . ?
C105 C106 C107 C108 0.4(5) . . . . ?
C106 C107 C108 C109 0.1(5) . . . . ?
C103 N12 C109 C104 -0.5(3) . . . . ?
C110 N12 C109 C104 179.7(2) . . . . ?
C103 N12 C109 C108 179.6(3) . . . . ?
C110 N12 C109 C108 -0.2(5) . . . . ?
N11 C104 C109 N12 0.4(3) . . . . ?
C105 C104 C109 N12 -179.3(2) . . . . ?
N11 C104 C109 C108 -179.6(2) . . . . ?
C105 C104 C109 C108 0.7(4) . . . . ?
C107 C108 C109 N12 179.4(3) . . . . ?
C107 C108 C109 C104 -0.6(4) . . . . ?
C103 N12 C110 C112 -110.5(3) . . . . ?
C109 N12 C110 C112 69.2(3) . . . . ?
C103 N12 C110 C111 123.1(3) . . . . ?
C109 N12 C110 C111 -57.2(4) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_tismhs10a
_database_code_depnum_ccdc_archive 'CCDC 1529726'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H61 N6 Si3'
_chemical_formula_weight         782.27

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1605(10)
_cell_length_b                   15.4631(16)
_cell_length_c                   15.8502(16)
_cell_angle_alpha                65.3205(14)
_cell_angle_beta                 86.4167(16)
_cell_angle_gamma                79.4613(15)
_cell_volume                     2224.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36500
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13593
_reflns_number_gt                10986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+3.4698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13593
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.14102(5) 0.22449(4) 0.46947(3) 0.01438(10) Uani 1 1 d . . . . .
Si2 Si 0.13766(5) 0.44959(4) 0.35159(3) 0.01565(10) Uani 1 1 d . . . . .
Si3 Si -0.05295(5) 0.34466(4) 0.29456(4) 0.01554(10) Uani 1 1 d . . . . .
N11 N 0.43594(15) 0.18020(11) 0.45942(10) 0.0151(3) Uani 1 1 d . . . . .
N12 N 0.35258(17) 0.18083(12) 0.59430(11) 0.0190(3) Uani 1 1 d . . . . .
N21 N 0.18311(16) 0.61684(11) 0.17772(11) 0.0173(3) Uani 1 1 d . . . . .
N22 N 0.24465(16) 0.46922(11) 0.17869(11) 0.0178(3) Uani 1 1 d . . . . .
N31 N 0.03184(16) 0.22536(11) 0.19003(11) 0.0180(3) Uani 1 1 d . . . . .
N32 N -0.12973(16) 0.17728(11) 0.29466(11) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.10961(18) 0.33192(12) 0.35389(12) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.176(3) 0.3212(18) 0.3103(17) 0.024(6) Uiso 1 1 d . . . . .
C101 C 0.1053(2) 0.11271(13) 0.46402(14) 0.0201(4) Uani 1 1 d . . . . .
H10A H 0.1579 0.1012 0.4146 0.030 Uiso 1 1 calc R U . . .
H10B H 0.0098 0.1207 0.4510 0.030 Uiso 1 1 calc R U . . .
H10C H 0.1295 0.0575 0.5236 0.030 Uiso 1 1 calc R U . . .
C102 C 0.0451(2) 0.24620(15) 0.56536(13) 0.0219(4) Uani 1 1 d . . . . .
H10E H 0.0787 0.2962 0.5763 0.033 Uiso 1 1 calc R U . . .
H10F H 0.0565 0.1862 0.6221 0.033 Uiso 1 1 calc R U . . .
H10G H -0.0500 0.2675 0.5479 0.033 Uiso 1 1 calc R U . . .
C103 C 0.32246(19) 0.19585(13) 0.50820(12) 0.0159(3) Uani 1 1 d . . . . .
C104 C 0.49089(19) 0.15346(13) 0.60261(13) 0.0177(3) Uani 1 1 d . . . . .
C105 C 0.5743(2) 0.12451(15) 0.68017(14) 0.0236(4) Uani 1 1 d . . . . .
H10J H 0.5393 0.1257 0.7368 0.028 Uiso 1 1 calc R U . . .
C106 C 0.7095(2) 0.09416(15) 0.67173(15) 0.0244(4) Uani 1 1 d . . . . .
H10I H 0.7676 0.0727 0.7239 0.029 Uiso 1 1 calc R U . . .
C107 C 0.7621(2) 0.09448(14) 0.58802(14) 0.0217(4) Uani 1 1 d . . . . .
H10H H 0.8555 0.0737 0.5847 0.026 Uiso 1 1 calc R U . . .
C108 C 0.68204(19) 0.12430(13) 0.50959(14) 0.0188(3) Uani 1 1 d . . . . .
H10D H 0.7182 0.1252 0.4526 0.023 Uiso 1 1 calc R U . . .
C109 C 0.54490(18) 0.15304(12) 0.51927(12) 0.0154(3) Uani 1 1 d . . . . .
C110 C 0.43654(18) 0.18363(13) 0.36532(12) 0.0159(3) Uani 1 1 d . . . . .
H11A H 0.3413 0.2019 0.3430 0.019 Uiso 1 1 calc R U . . .
C111 C 0.4896(2) 0.08444(14) 0.36670(15) 0.0227(4) Uani 1 1 d . . . . .
H11B H 0.4926 0.0890 0.3031 0.034 Uiso 1 1 calc R U . . .
H11C H 0.4304 0.0393 0.4037 0.034 Uiso 1 1 calc R U . . .
H11D H 0.5799 0.0611 0.3942 0.034 Uiso 1 1 calc R U . . .
C112 C 0.5117(2) 0.26147(15) 0.29787(13) 0.0224(4) Uani 1 1 d . . . . .
H11E H 0.4993 0.2682 0.2345 0.034 Uiso 1 1 calc R U . . .
H11F H 0.6072 0.2430 0.3143 0.034 Uiso 1 1 calc R U . . .
H11G H 0.4766 0.3232 0.3016 0.034 Uiso 1 1 calc R U . . .
C201 C 0.2767(2) 0.43757(16) 0.42993(14) 0.0253(4) Uani 1 1 d . . . . .
H20A H 0.3581 0.4000 0.4174 0.038 Uiso 1 1 calc R U . . .
H20B H 0.2515 0.4045 0.4948 0.038 Uiso 1 1 calc R U . . .
H20C H 0.2935 0.5019 0.4186 0.038 Uiso 1 1 calc R U . . .
C202 C -0.0185(2) 0.51524(14) 0.38188(14) 0.0224(4) Uani 1 1 d . . . . .
H20F H -0.0822 0.5427 0.3295 0.034 Uiso 1 1 calc R U . . .
H20G H 0.0035 0.5673 0.3954 0.034 Uiso 1 1 calc R U . . .
H20H H -0.0587 0.4701 0.4366 0.034 Uiso 1 1 calc R U . . .
C203 C 0.19154(18) 0.51813(12) 0.22809(12) 0.0153(3) Uani 1 1 d . . . . .
C204 C 0.27058(18) 0.53859(13) 0.09249(13) 0.0177(3) Uani 1 1 d . . . . .
C205 C 0.3265(2) 0.52636(15) 0.01461(14) 0.0223(4) Uani 1 1 d . . . . .
H20E H 0.3532 0.4637 0.0158 0.027 Uiso 1 1 calc R U . . .
C206 C 0.3421(2) 0.60794(17) -0.06436(14) 0.0260(4) Uani 1 1 d . . . . .
H20J H 0.3802 0.6012 -0.1180 0.031 Uiso 1 1 calc R U . . .
C207 C 0.3022(2) 0.70060(16) -0.06630(14) 0.0263(4) Uani 1 1 d . . . . .
H20D H 0.3137 0.7554 -0.1216 0.032 Uiso 1 1 calc R U . . .
C208 C 0.2466(2) 0.71439(14) 0.01030(14) 0.0236(4) Uani 1 1 d . . . . .
H20I H 0.2195 0.7773 0.0085 0.028 Uiso 1 1 calc R U . . .
C209 C 0.23228(19) 0.63151(13) 0.09031(13) 0.0181(3) Uani 1 1 d . . . . .
C210 C 0.1319(2) 0.69121(14) 0.21222(15) 0.0218(4) Uani 1 1 d . . . . .
H21A H 0.1117 0.6565 0.2794 0.026 Uiso 1 1 calc R U . . .
C211 C 0.2365(3) 0.75251(17) 0.20704(19) 0.0329(5) Uani 1 1 d . . . . .
H21E H 0.2032 0.7948 0.2385 0.049 Uiso 1 1 calc R U . . .
H21F H 0.2537 0.7919 0.1419 0.049 Uiso 1 1 calc R U . . .
H21G H 0.3197 0.7102 0.2375 0.049 Uiso 1 1 calc R U . . .
C212 C 0.0003(2) 0.75127(17) 0.16363(19) 0.0326(5) Uani 1 1 d . . . . .
H21B H -0.0387 0.7938 0.1937 0.049 Uiso 1 1 calc R U . . .
H21C H -0.0619 0.7082 0.1676 0.049 Uiso 1 1 calc R U . . .
H21D H 0.0169 0.7904 0.0982 0.049 Uiso 1 1 calc R U . . .
C301 C -0.0905(2) 0.45915(14) 0.18734(14) 0.0218(4) Uani 1 1 d . . . . .
H30A H -0.0115 0.4674 0.1479 0.033 Uiso 1 1 calc R U . . .
H30B H -0.1141 0.5139 0.2046 0.033 Uiso 1 1 calc R U . . .
H30C H -0.1656 0.4562 0.1533 0.033 Uiso 1 1 calc R U . . .
C302 C -0.1973(2) 0.33759(14) 0.37386(14) 0.0215(4) Uani 1 1 d . . . . .
H30D H -0.1856 0.2735 0.4258 0.032 Uiso 1 1 calc R U . . .
H30E H -0.2803 0.3484 0.3398 0.032 Uiso 1 1 calc R U . . .
H30F H -0.2022 0.3871 0.3978 0.032 Uiso 1 1 calc R U . . .
C303 C -0.04770(19) 0.24165(13) 0.25808(13) 0.0173(3) Uani 1 1 d . . . . .
C304 C -0.10310(19) 0.11732(13) 0.24838(13) 0.0187(3) Uani 1 1 d . . . . .
C305 C -0.1633(2) 0.03873(14) 0.25851(15) 0.0228(4) Uani 1 1 d . . . . .
H30H H -0.2303 0.0179 0.3035 0.027 Uiso 1 1 calc R U . . .
C306 C -0.1215(2) -0.00721(15) 0.20051(16) 0.0273(4) Uani 1 1 d . . . . .
H30J H -0.1605 -0.0606 0.2060 0.033 Uiso 1 1 calc R U . . .
C307 C -0.0229(2) 0.02318(15) 0.13395(15) 0.0264(4) Uani 1 1 d . . . . .
H30I H 0.0027 -0.0098 0.0950 0.032 Uiso 1 1 calc R U . . .
C308 C 0.0383(2) 0.10009(15) 0.12354(14) 0.0231(4) Uani 1 1 d . . . . .
H30G H 0.1055 0.1203 0.0786 0.028 Uiso 1 1 calc R U . . .
C309 C -0.00327(19) 0.14665(13) 0.18211(13) 0.0185(3) Uani 1 1 d . . . . .
C310 C 0.1303(2) 0.28451(15) 0.13450(13) 0.0205(4) Uani 1 1 d . . . . .
H31A H 0.1381 0.3317 0.1612 0.025 Uiso 1 1 calc R U . . .
C311 C 0.0823(2) 0.34291(17) 0.03397(14) 0.0279(4) Uani 1 1 d . . . . .
H31E H 0.1466 0.3850 -0.0003 0.042 Uiso 1 1 calc R U . . .
H31F H -0.0054 0.3825 0.0324 0.042 Uiso 1 1 calc R U . . .
H31G H 0.0750 0.2988 0.0052 0.042 Uiso 1 1 calc R U . . .
C312 C 0.2688(2) 0.22294(17) 0.14201(16) 0.0278(4) Uani 1 1 d . . . . .
H31B H 0.3361 0.2651 0.1181 0.042 Uiso 1 1 calc R U . . .
H31C H 0.2696 0.1849 0.1056 0.042 Uiso 1 1 calc R U . . .
H31D H 0.2895 0.1793 0.2072 0.042 Uiso 1 1 calc R U . . .
C401 C 0.5500(3) 0.5646(2) 0.2280(3) 0.0554(9) Uani 1 1 d . . . . .
H40B H 0.5209 0.5054 0.2407 0.067 Uiso 1 1 calc R U . . .
C402 C 0.5579(3) 0.6292(3) 0.1397(2) 0.0541(9) Uani 1 1 d . . . . .
H40A H 0.5338 0.6157 0.0901 0.065 Uiso 1 1 calc R U . . .
C403 C 0.6001(3) 0.7137(3) 0.1211(2) 0.0631(11) Uani 1 1 d . . . . .
H40C H 0.6064 0.7587 0.0586 0.076 Uiso 1 1 calc R U . . .
C404 C 0.6335(3) 0.7339(2) 0.1925(3) 0.0630(11) Uani 1 1 d . . . . .
H40F H 0.6621 0.7933 0.1793 0.076 Uiso 1 1 calc R U . . .
C405 C 0.6259(3) 0.6695(3) 0.2818(3) 0.0581(10) Uani 1 1 d . . . . .
H40D H 0.6496 0.6834 0.3313 0.070 Uiso 1 1 calc R U . . .
C406 C 0.5841(3) 0.5845(2) 0.3000(2) 0.0569(9) Uani 1 1 d . . . . .
H40E H 0.5785 0.5390 0.3624 0.068 Uiso 1 1 calc R U . . .
C501 C 0.3761(3) -0.0202(2) 0.9914(2) 0.0527(8) Uani 1 1 d . . . . .
H50C H 0.2908 -0.0341 0.9854 0.063 Uiso 1 1 calc R U . . .
C502 C 0.4735(4) -0.0198(2) 0.9264(2) 0.0520(8) Uani 1 1 d . . . . .
H50B H 0.4551 -0.0336 0.8757 0.062 Uiso 1 1 calc R U . . .
C503 C 0.5969(3) 0.0004(2) 0.9351(2) 0.0519(8) Uani 1 1 d . . . . .
H50A H 0.6637 0.0006 0.8903 0.062 Uiso 1 1 calc R U . . .


_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 C101 1.8667(19) . ?
Si1 C102 1.869(2) . ?
Si1 C1 1.8856(18) . ?
Si1 C103 1.8941(19) . ?
Si2 C202 1.871(2) . ?
Si2 C201 1.872(2) . ?
Si2 C1 1.8778(18) . ?
Si2 C203 1.8975(19) . ?
Si3 C302 1.859(2) . ?
Si3 C301 1.868(2) . ?
Si3 C1 1.8898(18) . ?
Si3 C303 1.8996(19) . ?
N11 C103 1.389(2) . ?
N11 C109 1.389(2) . ?
N11 C110 1.470(2) . ?
N12 C103 1.331(2) . ?
N12 C104 1.389(2) . ?
N21 C209 1.383(2) . ?
N21 C203 1.385(2) . ?
N21 C210 1.471(2) . ?
N22 C203 1.330(2) . ?
N22 C204 1.386(2) . ?
N31 C309 1.384(2) . ?
N31 C303 1.387(2) . ?
N31 C310 1.471(2) . ?
N32 C303 1.335(2) . ?
N32 C304 1.387(2) . ?
C1 H1 0.98(3) . ?
C104 C109 1.401(3) . ?
C104 C105 1.401(3) . ?
C105 C106 1.385(3) . ?
C106 C107 1.398(3) . ?
C107 C108 1.390(3) . ?
C108 C109 1.402(3) . ?
C110 C111 1.521(3) . ?
C110 C112 1.528(3) . ?
C204 C205 1.397(3) . ?
C204 C209 1.405(3) . ?
C205 C206 1.383(3) . ?
C206 C207 1.404(3) . ?
C207 C208 1.388(3) . ?
C208 C209 1.400(3) . ?
C210 C212 1.523(3) . ?
C210 C211 1.525(3) . ?
C304 C305 1.405(3) . ?
C304 C309 1.405(3) . ?
C305 C306 1.385(3) . ?
C306 C307 1.401(3) . ?
C307 C308 1.386(3) . ?
C308 C309 1.399(3) . ?
C310 C311 1.525(3) . ?
C310 C312 1.529(3) . ?
C401 C402 1.347(5) . ?
C401 C406 1.378(5) . ?
C402 C403 1.358(5) . ?
C403 C404 1.369(6) . ?
C404 C405 1.356(5) . ?
C405 C406 1.366(5) . ?
C501 C503 1.376(5) 2_657 ?
C501 C502 1.382(5) . ?
C502 C503 1.375(5) . ?
C503 C501 1.376(5) 2_657 ?

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
C101 Si1 C102 110.30(9) . . ?
C101 Si1 C1 111.69(8) . . ?
C102 Si1 C1 112.57(8) . . ?
C101 Si1 C103 105.77(8) . . ?
C102 Si1 C103 104.34(9) . . ?
C1 Si1 C103 111.72(8) . . ?
C202 Si2 C201 108.47(10) . . ?
C202 Si2 C1 111.08(9) . . ?
C201 Si2 C1 114.28(9) . . ?
C202 Si2 C203 112.27(9) . . ?
C201 Si2 C203 106.82(9) . . ?
C1 Si2 C203 103.87(8) . . ?
C302 Si3 C301 108.55(10) . . ?
C302 Si3 C1 111.75(9) . . ?
C301 Si3 C1 113.22(9) . . ?
C302 Si3 C303 105.72(9) . . ?
C301 Si3 C303 106.68(9) . . ?
C1 Si3 C303 110.53(8) . . ?
C103 N11 C109 106.92(15) . . ?
C103 N11 C110 125.46(15) . . ?
C109 N11 C110 127.41(15) . . ?
C103 N12 C104 105.47(15) . . ?
C209 N21 C203 107.29(15) . . ?
C209 N21 C210 127.01(16) . . ?
C203 N21 C210 125.70(16) . . ?
C203 N22 C204 105.48(15) . . ?
C309 N31 C303 107.25(16) . . ?
C309 N31 C310 127.19(16) . . ?
C303 N31 C310 125.51(16) . . ?
C303 N32 C304 105.43(16) . . ?
H1 C1 Si2 102.6(15) . . ?
H1 C1 Si1 108.0(15) . . ?
Si2 C1 Si1 115.60(9) . . ?
H1 C1 Si3 102.2(15) . . ?
Si2 C1 Si3 112.32(9) . . ?
Si1 C1 Si3 114.34(9) . . ?
N12 C103 N11 111.85(16) . . ?
N12 C103 Si1 119.96(14) . . ?
N11 C103 Si1 127.99(13) . . ?
N12 C104 C109 110.37(16) . . ?
N12 C104 C105 129.39(18) . . ?
C109 C104 C105 120.17(18) . . ?
C106 C105 C104 117.88(19) . . ?
C105 C106 C107 121.35(19) . . ?
C108 C107 C106 121.98(19) . . ?
C107 C108 C109 116.31(18) . . ?
N11 C109 C104 105.38(16) . . ?
N11 C109 C108 132.23(17) . . ?
C104 C109 C108 122.30(17) . . ?
N11 C110 C111 110.92(15) . . ?
N11 C110 C112 111.61(15) . . ?
C111 C110 C112 112.60(16) . . ?
N22 C203 N21 111.76(16) . . ?
N22 C203 Si2 119.28(13) . . ?
N21 C203 Si2 128.96(13) . . ?
N22 C204 C205 129.14(18) . . ?
N22 C204 C209 110.33(16) . . ?
C205 C204 C209 120.53(18) . . ?
C206 C205 C204 118.25(19) . . ?
C205 C206 C207 120.87(19) . . ?
C208 C207 C206 121.82(19) . . ?
C207 C208 C209 117.03(19) . . ?
N21 C209 C208 133.38(18) . . ?
N21 C209 C204 105.14(16) . . ?
C208 C209 C204 121.48(18) . . ?
N21 C210 C212 110.76(17) . . ?
N21 C210 C211 112.04(17) . . ?
C212 C210 C211 113.04(18) . . ?
N32 C303 N31 111.68(16) . . ?
N32 C303 Si3 121.51(14) . . ?
N31 C303 Si3 126.73(14) . . ?
N32 C304 C305 129.07(19) . . ?
N32 C304 C309 110.37(16) . . ?
C305 C304 C309 120.53(18) . . ?
C306 C305 C304 117.5(2) . . ?
C305 C306 C307 121.57(19) . . ?
C308 C307 C306 121.66(19) . . ?
C307 C308 C309 117.1(2) . . ?
N31 C309 C308 133.05(19) . . ?
N31 C309 C304 105.26(16) . . ?
C308 C309 C304 121.66(18) . . ?
N31 C310 C311 111.18(16) . . ?
N31 C310 C312 111.36(17) . . ?
C311 C310 C312 112.27(18) . . ?
C402 C401 C406 119.8(3) . . ?
C401 C402 C403 120.4(3) . . ?
C402 C403 C404 120.0(3) . . ?
C405 C404 C403 120.3(3) . . ?
C404 C405 C406 119.4(3) . . ?
C405 C406 C401 120.1(3) . . ?
C503 C501 C502 119.8(3) 2_657 . ?
C503 C502 C501 120.1(3) . . ?
C502 C503 C501 120.1(3) . 2_657 ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_znmemr
_database_code_depnum_ccdc_archive 'CCDC 1529731'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H57 N6 Si3 Zn'
_chemical_formula_weight         783.56

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1387(6)
_cell_length_b                   12.2980(7)
_cell_length_c                   17.7675(10)
_cell_angle_alpha                79.0698(9)
_cell_angle_beta                 75.1020(9)
_cell_angle_gamma                65.8782(9)
_cell_volume                     2136.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13016
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.191
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13016
_reflns_number_gt                8046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.1537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13016
_refine_ls_number_parameters     474
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.014
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.33762(3) 0.36639(3) 0.84792(2) 0.01854(9) Uani 1 1 d . . . . .
Si1 Si 0.44605(8) 0.37504(7) 0.66723(4) 0.01824(17) Uani 1 1 d . . . . .
Si2 Si 0.64233(8) 0.23993(7) 0.78033(5) 0.01975(17) Uani 1 1 d . . . . .
Si3 Si 0.43838(8) 0.13655(7) 0.75678(5) 0.02088(17) Uani 1 1 d . . . . .
N11 N 0.2199(2) 0.4993(2) 0.77535(13) 0.0201(5) Uani 1 1 d . . . . .
N12 N 0.1838(2) 0.5805(2) 0.65601(13) 0.0207(5) Uani 1 1 d . . . . .
N21 N 0.4695(2) 0.4427(2) 0.85649(13) 0.0184(5) Uani 1 1 d . . . . .
N22 N 0.6768(2) 0.4339(2) 0.84365(14) 0.0200(5) Uani 1 1 d . . . . .
N31 N 0.6651(3) 0.0570(2) 0.63394(15) 0.0250(5) Uani 1 1 d . . . . .
N32 N 0.5483(2) -0.0612(2) 0.65297(14) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.4826(3) 0.2660(2) 0.75344(16) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.2300(3) 0.3206(3) 0.94727(17) 0.0285(7) Uani 1 1 d . . . . .
H2A H 0.1808 0.3901 0.9776 0.043 Uiso 1 1 calc R U . . .
H2B H 0.2901 0.2559 0.9777 0.043 Uiso 1 1 calc R U . . .
H2C H 0.1662 0.2934 0.9354 0.043 Uiso 1 1 calc R U . . .
C101 C 0.5469(3) 0.4729(3) 0.63702(18) 0.0278(7) Uani 1 1 d . . . . .
H10A H 0.6371 0.4271 0.6091 0.042 Uiso 1 1 calc R U . . .
H10B H 0.5536 0.5001 0.6836 0.042 Uiso 1 1 calc R U . . .
H10C H 0.5025 0.5424 0.6026 0.042 Uiso 1 1 calc R U . . .
C102 C 0.4520(3) 0.3148(3) 0.57600(17) 0.0278(7) Uani 1 1 d . . . . .
H10D H 0.5350 0.2442 0.5653 0.042 Uiso 1 1 calc R U . . .
H10E H 0.4497 0.3763 0.5318 0.042 Uiso 1 1 calc R U . . .
H10F H 0.3745 0.2924 0.5834 0.042 Uiso 1 1 calc R U . . .
C103 C 0.2691(3) 0.4915(2) 0.69865(16) 0.0194(6) Uani 1 1 d . . . . .
C104 C 0.0978(3) 0.5966(3) 0.78293(17) 0.0201(6) Uani 1 1 d . . . . .
C105 C 0.0063(3) 0.6432(3) 0.84996(17) 0.0243(6) Uani 1 1 d . . . . .
H10G H 0.0227 0.6088 0.9007 0.029 Uiso 1 1 calc R U . . .
C106 C -0.1094(3) 0.7418(3) 0.83990(19) 0.0291(7) Uani 1 1 d . . . . .
H10H H -0.1728 0.7764 0.8845 0.035 Uiso 1 1 calc R U . . .
C107 C -0.1346(3) 0.7914(3) 0.76463(19) 0.0300(7) Uani 1 1 d . . . . .
H10I H -0.2155 0.8582 0.7597 0.036 Uiso 1 1 calc R U . . .
C108 C -0.0451(3) 0.7459(3) 0.69773(18) 0.0258(7) Uani 1 1 d . . . . .
H10J H -0.0629 0.7793 0.6471 0.031 Uiso 1 1 calc R U . . .
C109 C 0.0735(3) 0.6479(3) 0.70821(16) 0.0209(6) Uani 1 1 d . . . . .
C110 C 0.2063(3) 0.6008(3) 0.56993(16) 0.0235(6) Uani 1 1 d . . . . .
H11A H 0.2996 0.5450 0.5495 0.028 Uiso 1 1 calc R U . . .
C111 C 0.2002(3) 0.7269(3) 0.54181(18) 0.0283(7) Uani 1 1 d . . . . .
H11B H 0.2637 0.7424 0.5635 0.042 Uiso 1 1 calc R U . . .
H11C H 0.1091 0.7843 0.5593 0.042 Uiso 1 1 calc R U . . .
H11D H 0.2240 0.7356 0.4845 0.042 Uiso 1 1 calc R U . . .
C112 C 0.1115(4) 0.5675(3) 0.5392(2) 0.0339(8) Uani 1 1 d . . . . .
H11E H 0.1254 0.4833 0.5561 0.051 Uiso 1 1 calc R U . . .
H11F H 0.1296 0.5795 0.4819 0.051 Uiso 1 1 calc R U . . .
H11G H 0.0184 0.6182 0.5598 0.051 Uiso 1 1 calc R U . . .
C201 C 0.6955(3) 0.1162(3) 0.85947(19) 0.0313(7) Uani 1 1 d . . . . .
H20A H 0.7234 0.0388 0.8394 0.047 Uiso 1 1 calc R U . . .
H20B H 0.6201 0.1254 0.9040 0.047 Uiso 1 1 calc R U . . .
H20C H 0.7708 0.1199 0.8763 0.047 Uiso 1 1 calc R U . . .
C202 C 0.7953(3) 0.2149(3) 0.69967(19) 0.0323(8) Uani 1 1 d . . . . .
H20D H 0.7929 0.1682 0.6615 0.049 Uiso 1 1 calc R U . . .
H20E H 0.8762 0.1711 0.7217 0.049 Uiso 1 1 calc R U . . .
H20F H 0.7966 0.2923 0.6737 0.049 Uiso 1 1 calc R U . . .
C203 C 0.5993(3) 0.3818(2) 0.82861(16) 0.0190(6) Uani 1 1 d . . . . .
C204 C 0.4623(3) 0.5377(3) 0.89080(15) 0.0190(6) Uani 1 1 d . . . . .
C205 C 0.3500(3) 0.6293(3) 0.92685(17) 0.0240(6) Uani 1 1 d . . . . .
H20G H 0.2618 0.6319 0.9320 0.029 Uiso 1 1 calc R U . . .
C206 C 0.3718(3) 0.7157(3) 0.95458(18) 0.0268(7) Uani 1 1 d . . . . .
H20H H 0.2973 0.7794 0.9790 0.032 Uiso 1 1 calc R U . . .
C207 C 0.5020(3) 0.7107(3) 0.94733(18) 0.0269(7) Uani 1 1 d . . . . .
H20I H 0.5137 0.7709 0.9678 0.032 Uiso 1 1 calc R U . . .
C208 C 0.6141(3) 0.6215(3) 0.91146(17) 0.0249(6) Uani 1 1 d . . . . .
H20J H 0.7019 0.6196 0.9062 0.030 Uiso 1 1 calc R U . . .
C209 C 0.5919(3) 0.5342(2) 0.88329(16) 0.0193(6) Uani 1 1 d . . . . .
C210 C 0.8247(3) 0.3937(3) 0.81679(18) 0.0252(6) Uani 1 1 d . . . . .
H21A H 0.8563 0.3150 0.7952 0.030 Uiso 1 1 calc R U . . .
C211 C 0.8603(3) 0.4801(3) 0.7504(2) 0.0345(8) Uani 1 1 d . . . . .
H21B H 0.8130 0.4900 0.7085 0.052 Uiso 1 1 calc R U . . .
H21C H 0.9573 0.4483 0.7300 0.052 Uiso 1 1 calc R U . . .
H21D H 0.8333 0.5578 0.7699 0.052 Uiso 1 1 calc R U . . .
C212 C 0.8953(3) 0.3725(3) 0.8845(2) 0.0325(8) Uani 1 1 d . . . . .
H21E H 0.8718 0.3138 0.9247 0.049 Uiso 1 1 calc R U . . .
H21F H 0.8667 0.4480 0.9072 0.049 Uiso 1 1 calc R U . . .
H21G H 0.9927 0.3420 0.8652 0.049 Uiso 1 1 calc R U . . .
C301 C 0.4455(3) 0.0355(3) 0.85024(18) 0.0296(7) Uani 1 1 d . . . . .
H30A H 0.3946 0.0833 0.8946 0.044 Uiso 1 1 calc R U . . .
H30B H 0.5392 -0.0073 0.8558 0.044 Uiso 1 1 calc R U . . .
H30C H 0.4063 -0.0224 0.8492 0.044 Uiso 1 1 calc R U . . .
C302 C 0.2625(3) 0.1880(3) 0.7390(2) 0.0301(7) Uani 1 1 d . . . . .
H30D H 0.2032 0.2567 0.7687 0.045 Uiso 1 1 calc R U . . .
H30E H 0.2300 0.1226 0.7561 0.045 Uiso 1 1 calc R U . . .
H30F H 0.2631 0.2116 0.6831 0.045 Uiso 1 1 calc R U . . .
C303 C 0.5584(3) 0.0354(3) 0.67682(17) 0.0222(6) Uani 1 1 d . . . . .
C304 C 0.7251(3) -0.0267(3) 0.57993(18) 0.0255(6) Uani 1 1 d . . . . .
C305 C 0.8387(3) -0.0413(3) 0.52013(19) 0.0311(7) Uani 1 1 d . . . . .
H30G H 0.8870 0.0095 0.5126 0.037 Uiso 1 1 calc R U . . .
C306 C 0.8786(3) -0.1310(3) 0.47253(19) 0.0329(8) Uani 1 1 d . . . . .
H30H H 0.9551 -0.1420 0.4314 0.039 Uiso 1 1 calc R U . . .
C307 C 0.8081(3) -0.2066(3) 0.48374(19) 0.0345(8) Uani 1 1 d . . . . .
H30I H 0.8383 -0.2679 0.4500 0.041 Uiso 1 1 calc R U . . .
C308 C 0.6958(3) -0.1943(3) 0.54257(19) 0.0311(7) Uani 1 1 d . . . . .
H30J H 0.6486 -0.2460 0.5500 0.037 Uiso 1 1 calc R U . . .
C309 C 0.6546(3) -0.1020(3) 0.59076(17) 0.0248(6) Uani 1 1 d . . . . .
C310 C 0.4479(3) -0.1135(3) 0.68983(19) 0.0290(7) Uani 1 1 d . . . . .
H31B H 0.3858 -0.0641 0.7331 0.035 Uiso 1 1 calc R U . . .
C311 C 0.5125(4) -0.2398(3) 0.7264(2) 0.0432(9) Uani 1 1 d . . . . .
H31C H 0.5640 -0.2393 0.7635 0.065 Uiso 1 1 calc R U . . .
H31D H 0.5727 -0.2914 0.6854 0.065 Uiso 1 1 calc R U . . .
H31E H 0.4426 -0.2703 0.7541 0.065 Uiso 1 1 calc R U . . .
C312 C 0.3634(4) -0.1062(4) 0.6322(2) 0.0456(10) Uani 1 1 d . . . . .
H31F H 0.3223 -0.0228 0.6112 0.068 Uiso 1 1 calc R U . . .
H31G H 0.2928 -0.1362 0.6592 0.068 Uiso 1 1 calc R U . . .
H31H H 0.4209 -0.1549 0.5892 0.068 Uiso 1 1 calc R U . . .
C401 C 0.9985(9) 0.0694(6) 1.0531(6) 0.179(5) Uani 1 1 d D . . . .
H40A H 0.9915 0.1229 1.0877 0.215 Uiso 1 1 calc R U . . .
C402 C 1.0800(10) 0.0662(10) 0.9792(8) 0.238(9) Uani 1 1 d D . . . .
H40B H 1.1411 0.1059 0.9668 0.285 Uiso 1 1 calc R U . . .
C403 C 1.0727(7) 0.0053(10) 0.9233(3) 0.225(8) Uani 1 1 d D . . . .
H40C H 1.1154 0.0145 0.8702 0.270 Uiso 1 1 calc R U . . .


_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
Zn C2 1.989(3) . ?
Zn N21 2.088(2) . ?
Zn N11 2.091(2) . ?
Zn C1 2.171(3) . ?
Si1 C1 1.846(3) . ?
Si1 C102 1.882(3) . ?
Si1 C101 1.884(3) . ?
Si1 C103 1.917(3) . ?
Si2 C1 1.847(3) . ?
Si2 C201 1.877(3) . ?
Si2 C202 1.880(3) . ?
Si2 C203 1.919(3) . ?
Si3 C1 1.836(3) . ?
Si3 C301 1.874(3) . ?
Si3 C302 1.888(3) . ?
Si3 C303 1.920(3) . ?
N11 C103 1.338(3) . ?
N11 C104 1.392(3) . ?
N12 C103 1.372(4) . ?
N12 C109 1.389(3) . ?
N12 C110 1.474(3) . ?
N21 C203 1.336(3) . ?
N21 C204 1.382(3) . ?
N22 C203 1.364(4) . ?
N22 C209 1.394(4) . ?
N22 C210 1.485(4) . ?
N31 C303 1.333(4) . ?
N31 C304 1.382(4) . ?
N32 C303 1.390(4) . ?
N32 C309 1.388(4) . ?
N32 C310 1.464(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C104 C105 1.394(4) . ?
C104 C109 1.400(4) . ?
C105 C106 1.386(4) . ?
C105 H10G 0.9500 . ?
C106 C107 1.408(5) . ?
C106 H10H 0.9500 . ?
C107 C108 1.381(4) . ?
C107 H10I 0.9500 . ?
C108 C109 1.405(4) . ?
C108 H10J 0.9500 . ?
C110 C111 1.516(4) . ?
C110 C112 1.522(4) . ?
C110 H11A 1.0000 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C204 C205 1.398(4) . ?
C204 C209 1.398(4) . ?
C205 C206 1.379(4) . ?
C205 H20G 0.9500 . ?
C206 C207 1.400(4) . ?
C206 H20H 0.9500 . ?
C207 C208 1.380(4) . ?
C207 H20I 0.9500 . ?
C208 C209 1.396(4) . ?
C208 H20J 0.9500 . ?
C210 C211 1.519(4) . ?
C210 C212 1.528(4) . ?
C210 H21A 1.0000 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C304 C305 1.399(4) . ?
C304 C309 1.400(4) . ?
C305 C306 1.375(4) . ?
C305 H30G 0.9500 . ?
C306 C307 1.402(5) . ?
C306 H30H 0.9500 . ?
C307 C308 1.383(5) . ?
C307 H30I 0.9500 . ?
C308 C309 1.405(4) . ?
C308 H30J 0.9500 . ?
C310 C311 1.516(5) . ?
C310 C312 1.528(5) . ?
C310 H31B 1.0000 . ?
C311 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C401 C403 1.3882(10) 2_757 ?
C401 C402 1.3885(10) . ?
C401 H40A 0.9500 . ?
C402 C403 1.3885(10) . ?
C402 H40B 0.9500 . ?
C403 C401 1.3882(10) 2_757 ?
C403 H40C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Zn N21 117.23(11) . . ?
C2 Zn N11 113.17(12) . . ?
N21 Zn N11 100.99(9) . . ?
C2 Zn C1 133.17(12) . . ?
N21 Zn C1 90.87(10) . . ?
N11 Zn C1 95.29(10) . . ?
C1 Si1 C102 116.83(14) . . ?
C1 Si1 C101 115.97(14) . . ?
C102 Si1 C101 106.84(14) . . ?
C1 Si1 C103 106.30(12) . . ?
C102 Si1 C103 108.58(13) . . ?
C101 Si1 C103 100.96(13) . . ?
C1 Si2 C201 116.05(14) . . ?
C1 Si2 C202 117.66(14) . . ?
C201 Si2 C202 105.48(16) . . ?
C1 Si2 C203 102.54(12) . . ?
C201 Si2 C203 103.43(14) . . ?
C202 Si2 C203 110.78(14) . . ?
C1 Si3 C301 116.07(14) . . ?
C1 Si3 C302 110.21(14) . . ?
C301 Si3 C302 106.74(15) . . ?
C1 Si3 C303 110.46(13) . . ?
C301 Si3 C303 105.17(14) . . ?
C302 Si3 C303 107.77(14) . . ?
C103 N11 C104 106.8(2) . . ?
C103 N11 Zn 114.91(18) . . ?
C104 N11 Zn 138.24(19) . . ?
C103 N12 C109 107.9(2) . . ?
C103 N12 C110 125.7(2) . . ?
C109 N12 C110 126.4(2) . . ?
C203 N21 C204 106.9(2) . . ?
C203 N21 Zn 115.73(18) . . ?
C204 N21 Zn 137.02(19) . . ?
C203 N22 C209 108.0(2) . . ?
C203 N22 C210 124.9(2) . . ?
C209 N22 C210 127.0(2) . . ?
C303 N31 C304 105.8(2) . . ?
C303 N32 C309 107.2(2) . . ?
C303 N32 C310 125.9(2) . . ?
C309 N32 C310 126.8(3) . . ?
Si3 C1 Si1 113.77(15) . . ?
Si3 C1 Si2 118.40(15) . . ?
Si1 C1 Si2 114.13(15) . . ?
Si3 C1 Zn 104.51(13) . . ?
Si1 C1 Zn 101.80(13) . . ?
Si2 C1 Zn 101.19(12) . . ?
Zn C2 H2A 109.5 . . ?
Zn C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Zn C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C101 H10A 109.5 . . ?
Si1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
Si1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si1 C102 H10D 109.5 . . ?
Si1 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
Si1 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N11 C103 N12 110.6(2) . . ?
N11 C103 Si1 117.7(2) . . ?
N12 C103 Si1 131.4(2) . . ?
N11 C104 C105 130.1(3) . . ?
N11 C104 C109 108.9(2) . . ?
C105 C104 C109 121.0(3) . . ?
C106 C105 C104 117.6(3) . . ?
C106 C105 H10G 121.2 . . ?
C104 C105 H10G 121.2 . . ?
C105 C106 C107 121.1(3) . . ?
C105 C106 H10H 119.5 . . ?
C107 C106 H10H 119.5 . . ?
C108 C107 C106 121.9(3) . . ?
C108 C107 H10I 119.0 . . ?
C106 C107 H10I 119.0 . . ?
C107 C108 C109 116.7(3) . . ?
C107 C108 H10J 121.6 . . ?
C109 C108 H10J 121.6 . . ?
N12 C109 C104 105.7(2) . . ?
N12 C109 C108 132.7(3) . . ?
C104 C109 C108 121.6(3) . . ?
N12 C110 C111 111.1(2) . . ?
N12 C110 C112 110.6(3) . . ?
C111 C110 C112 113.7(3) . . ?
N12 C110 H11A 107.0 . . ?
C111 C110 H11A 107.0 . . ?
C112 C110 H11A 107.0 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
Si2 C201 H20A 109.5 . . ?
Si2 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
Si2 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
Si2 C202 H20D 109.5 . . ?
Si2 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
Si2 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N21 C203 N22 110.6(2) . . ?
N21 C203 Si2 116.7(2) . . ?
N22 C203 Si2 132.6(2) . . ?
N21 C204 C205 129.7(3) . . ?
N21 C204 C209 109.3(2) . . ?
C205 C204 C209 121.0(3) . . ?
C206 C205 C204 117.6(3) . . ?
C206 C205 H20G 121.2 . . ?
C204 C205 H20G 121.2 . . ?
C205 C206 C207 120.9(3) . . ?
C205 C206 H20H 119.5 . . ?
C207 C206 H20H 119.5 . . ?
C208 C207 C206 122.3(3) . . ?
C208 C207 H20I 118.8 . . ?
C206 C207 H20I 118.8 . . ?
C207 C208 C209 116.7(3) . . ?
C207 C208 H20J 121.6 . . ?
C209 C208 H20J 121.6 . . ?
N22 C209 C208 133.3(3) . . ?
N22 C209 C204 105.2(2) . . ?
C208 C209 C204 121.5(3) . . ?
N22 C210 C211 110.5(3) . . ?
N22 C210 C212 111.7(2) . . ?
C211 C210 C212 112.8(3) . . ?
N22 C210 H21A 107.1 . . ?
C211 C210 H21A 107.1 . . ?
C212 C210 H21A 107.1 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C211 H21D 109.5 . . ?
H21B C211 H21D 109.5 . . ?
H21C C211 H21D 109.5 . . ?
C210 C212 H21E 109.5 . . ?
C210 C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C210 C212 H21G 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
Si3 C301 H30A 109.5 . . ?
Si3 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
Si3 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
Si3 C302 H30D 109.5 . . ?
Si3 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
Si3 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
N31 C303 N32 111.3(3) . . ?
N31 C303 Si3 120.4(2) . . ?
N32 C303 Si3 128.3(2) . . ?
N31 C304 C305 128.9(3) . . ?
N31 C304 C309 110.5(3) . . ?
C305 C304 C309 120.6(3) . . ?
C306 C305 C304 118.2(3) . . ?
C306 C305 H30G 120.9 . . ?
C304 C305 H30G 120.9 . . ?
C305 C306 C307 121.1(3) . . ?
C305 C306 H30H 119.5 . . ?
C307 C306 H30H 119.5 . . ?
C308 C307 C306 121.9(3) . . ?
C308 C307 H30I 119.1 . . ?
C306 C307 H30I 119.1 . . ?
C307 C308 C309 117.0(3) . . ?
C307 C308 H30J 121.5 . . ?
C309 C308 H30J 121.5 . . ?
N32 C309 C304 105.2(3) . . ?
N32 C309 C308 133.5(3) . . ?
C304 C309 C308 121.3(3) . . ?
N32 C310 C311 111.2(3) . . ?
N32 C310 C312 111.0(3) . . ?
C311 C310 C312 112.7(3) . . ?
N32 C310 H31B 107.2 . . ?
C311 C310 H31B 107.2 . . ?
C312 C310 H31B 107.2 . . ?
C310 C311 H31C 109.5 . . ?
C310 C311 H31D 109.5 . . ?
H31C C311 H31D 109.5 . . ?
C310 C311 H31E 109.5 . . ?
H31C C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C310 C312 H31F 109.5 . . ?
C310 C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
C310 C312 H31H 109.5 . . ?
H31F C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
C403 C401 C402 120.27(13) 2_757 . ?
C403 C401 H40A 119.9 2_757 . ?
C402 C401 H40A 119.9 . . ?
C403 C402 C401 120.33(13) . . ?
C403 C402 H40B 119.8 . . ?
C401 C402 H40B 119.8 . . ?
C401 C403 C402 118.4(4) 2_757 . ?
C401 C403 H40C 120.8 2_757 . ?
C402 C403 H40C 120.8 . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_nibr1mr
_database_code_depnum_ccdc_archive 'CCDC 1529729'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H57 Br N6 Ni Si3'
_chemical_formula_weight         880.83

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.702(3)
_cell_length_b                   18.819(5)
_cell_length_c                   18.915(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.630(4)
_cell_angle_gamma                90
_cell_volume                     4354.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8784
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70162
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_av_R_equivalents  0.1673
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13279
_reflns_number_gt                6787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13279
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.29787(4) 0.73514(2) 0.19657(2) 0.01601(11) Uani 1 1 d . . . . .
Br Br 0.22968(4) 0.74975(2) 0.30557(2) 0.03156(12) Uani 1 1 d . . . . .
Si1 Si 0.17965(9) 0.63773(5) 0.05816(5) 0.0207(2) Uani 1 1 d . . . . .
Si2 Si 0.38591(8) 0.72963(5) 0.05665(5) 0.0183(2) Uani 1 1 d . . . . .
Si3 Si 0.16390(9) 0.80386(5) 0.04813(5) 0.0197(2) Uani 1 1 d . . . . .
N11 N 0.2983(2) 0.62245(14) 0.20307(15) 0.0180(6) Uani 1 1 d . . . . .
N12 N 0.2693(3) 0.51319(14) 0.15586(16) 0.0231(7) Uani 1 1 d . . . . .
N21 N 0.4613(2) 0.73441(14) 0.21084(15) 0.0179(6) Uani 1 1 d . . . . .
N22 N 0.6080(2) 0.73099(15) 0.16753(15) 0.0208(7) Uani 1 1 d . . . . .
N31 N 0.2952(2) 0.84637(14) 0.18109(15) 0.0178(7) Uani 1 1 d . . . . .
N32 N 0.2538(2) 0.94575(14) 0.11388(16) 0.0193(7) Uani 1 1 d . . . . .
C1 C 0.2507(3) 0.72412(17) 0.07480(18) 0.0186(8) Uani 1 1 d . . . . .
C101 C 0.0355(3) 0.6342(2) 0.0661(2) 0.0342(10) Uani 1 1 d . . . . .
H10A H -0.0131 0.6584 0.0239 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0317 0.6578 0.1115 0.051 Uiso 1 1 calc R U . . .
H10C H 0.0128 0.5845 0.0670 0.051 Uiso 1 1 calc R U . . .
C102 C 0.1746(4) 0.5902(2) -0.0304(2) 0.0333(10) Uani 1 1 d . . . . .
H10D H 0.1646 0.6249 -0.0703 0.050 Uiso 1 1 calc R U . . .
H10E H 0.1135 0.5565 -0.0416 0.050 Uiso 1 1 calc R U . . .
H10F H 0.2432 0.5643 -0.0254 0.050 Uiso 1 1 calc R U . . .
C103 C 0.2553(3) 0.58487(17) 0.14205(18) 0.0187(8) Uani 1 1 d . . . . .
C104 C 0.3419(3) 0.57351(17) 0.25854(18) 0.0168(8) Uani 1 1 d . . . . .
C105 C 0.3927(3) 0.58440(18) 0.33276(19) 0.0190(8) Uani 1 1 d . . . . .
H10G H 0.4007 0.6307 0.3534 0.023 Uiso 1 1 calc R U . . .
C106 C 0.4313(3) 0.52507(19) 0.3753(2) 0.0232(8) Uani 1 1 d . . . . .
H10H H 0.4655 0.5310 0.4262 0.028 Uiso 1 1 calc R U . . .
C107 C 0.4209(3) 0.45663(19) 0.3452(2) 0.0259(9) Uani 1 1 d . . . . .
H10I H 0.4510 0.4174 0.3756 0.031 Uiso 1 1 calc R U . . .
C108 C 0.3680(3) 0.44514(19) 0.2723(2) 0.0260(9) Uani 1 1 d . . . . .
H10J H 0.3599 0.3986 0.2521 0.031 Uiso 1 1 calc R U . . .
C109 C 0.3266(3) 0.50449(18) 0.22931(19) 0.0195(8) Uani 1 1 d . . . . .
C110 C 0.2133(3) 0.45669(18) 0.1040(2) 0.0267(9) Uani 1 1 d . . . . .
H11A H 0.1663 0.4809 0.0596 0.032 Uiso 1 1 calc R U . . .
C111 C 0.2966(3) 0.4120(2) 0.0790(2) 0.0366(11) Uani 1 1 d . . . . .
H11B H 0.3420 0.4430 0.0577 0.055 Uiso 1 1 calc R U . . .
H11C H 0.2583 0.3776 0.0421 0.055 Uiso 1 1 calc R U . . .
H11D H 0.3432 0.3866 0.1212 0.055 Uiso 1 1 calc R U . . .
C112 C 0.1382(3) 0.4130(2) 0.1379(2) 0.0367(11) Uani 1 1 d . . . . .
H11E H 0.0876 0.4447 0.1535 0.055 Uiso 1 1 calc R U . . .
H11F H 0.1822 0.3868 0.1805 0.055 Uiso 1 1 calc R U . . .
H11G H 0.0966 0.3793 0.1014 0.055 Uiso 1 1 calc R U . . .
C201 C 0.4262(3) 0.6512(2) 0.0074(2) 0.0322(10) Uani 1 1 d . . . . .
H20A H 0.3752 0.6469 -0.0415 0.048 Uiso 1 1 calc R U . . .
H20B H 0.4237 0.6078 0.0355 0.048 Uiso 1 1 calc R U . . .
H20C H 0.5005 0.6583 0.0028 0.048 Uiso 1 1 calc R U . . .
C202 C 0.4121(3) 0.81119(19) 0.00673(19) 0.0252(9) Uani 1 1 d . . . . .
H20D H 0.3678 0.8093 -0.0444 0.038 Uiso 1 1 calc R U . . .
H20E H 0.4897 0.8133 0.0080 0.038 Uiso 1 1 calc R U . . .
H20F H 0.3926 0.8536 0.0305 0.038 Uiso 1 1 calc R U . . .
C203 C 0.4948(3) 0.73280(17) 0.14994(18) 0.0175(7) Uani 1 1 d . . . . .
C204 C 0.5537(3) 0.73280(17) 0.27024(19) 0.0198(8) Uani 1 1 d . . . . .
C205 C 0.5628(3) 0.73294(17) 0.34597(18) 0.0208(8) Uani 1 1 d . . . . .
H20G H 0.5001 0.7362 0.3641 0.025 Uiso 1 1 calc R U . . .
C206 C 0.6669(3) 0.72806(18) 0.39298(19) 0.0264(9) Uani 1 1 d . . . . .
H20H H 0.6758 0.7275 0.4445 0.032 Uiso 1 1 calc R U . . .
C207 C 0.7596(3) 0.72396(19) 0.3665(2) 0.0279(9) Uani 1 1 d . . . . .
H20I H 0.8295 0.7202 0.4007 0.033 Uiso 1 1 calc R U . . .
C208 C 0.7527(3) 0.72523(19) 0.2927(2) 0.0257(9) Uani 1 1 d . . . . .
H20J H 0.8162 0.7229 0.2753 0.031 Uiso 1 1 calc R U . . .
C209 C 0.6477(3) 0.73007(17) 0.24412(19) 0.0201(8) Uani 1 1 d . . . . .
C210 C 0.6745(3) 0.7299(2) 0.1146(2) 0.0267(9) Uani 1 1 d . . . . .
H21A H 0.6231 0.7341 0.0644 0.032 Uiso 1 1 calc R U . . .
C211 C 0.7519(3) 0.7935(2) 0.1255(2) 0.0381(11) Uani 1 1 d . . . . .
H21B H 0.7098 0.8375 0.1232 0.057 Uiso 1 1 calc R U . . .
H21C H 0.7899 0.7939 0.0868 0.057 Uiso 1 1 calc R U . . .
H21D H 0.8056 0.7900 0.1735 0.057 Uiso 1 1 calc R U . . .
C212 C 0.7342(4) 0.6587(2) 0.1178(2) 0.0416(12) Uani 1 1 d . . . . .
H21E H 0.6805 0.6202 0.1043 0.062 Uiso 1 1 calc R U . . .
H21F H 0.7805 0.6507 0.1678 0.062 Uiso 1 1 calc R U . . .
H21G H 0.7798 0.6596 0.0835 0.062 Uiso 1 1 calc R U . . .
C301 C 0.0307(3) 0.80448(19) 0.0730(2) 0.0280(9) Uani 1 1 d . . . . .
H30A H -0.0220 0.7741 0.0388 0.042 Uiso 1 1 calc R U . . .
H30B H 0.0024 0.8531 0.0700 0.042 Uiso 1 1 calc R U . . .
H30C H 0.0420 0.7865 0.1231 0.042 Uiso 1 1 calc R U . . .
C302 C 0.1285(4) 0.8312(2) -0.05048(19) 0.0321(10) Uani 1 1 d . . . . .
H30D H 0.1105 0.7890 -0.0818 0.048 Uiso 1 1 calc R U . . .
H30E H 0.1911 0.8557 -0.0605 0.048 Uiso 1 1 calc R U . . .
H30F H 0.0655 0.8633 -0.0609 0.048 Uiso 1 1 calc R U . . .
C303 C 0.2444(3) 0.87291(17) 0.11521(18) 0.0174(8) Uani 1 1 d . . . . .
C304 C 0.3387(3) 0.90428(18) 0.22598(19) 0.0184(8) Uani 1 1 d . . . . .
C305 C 0.3960(3) 0.90732(19) 0.29976(19) 0.0231(8) Uani 1 1 d . . . . .
H30G H 0.4115 0.8655 0.3288 0.028 Uiso 1 1 calc R U . . .
C306 C 0.4296(3) 0.97330(19) 0.3293(2) 0.0266(9) Uani 1 1 d . . . . .
H30H H 0.4675 0.9768 0.3798 0.032 Uiso 1 1 calc R U . . .
C307 C 0.4092(3) 1.03552(19) 0.2863(2) 0.0271(9) Uani 1 1 d . . . . .
H30I H 0.4359 1.0798 0.3080 0.033 Uiso 1 1 calc R U . . .
C308 C 0.3513(3) 1.03335(19) 0.2132(2) 0.0240(9) Uani 1 1 d . . . . .
H30J H 0.3368 1.0753 0.1842 0.029 Uiso 1 1 calc R U . . .
C309 C 0.3149(3) 0.96705(18) 0.18385(19) 0.0195(8) Uani 1 1 d . . . . .
C310 C 0.1979(3) 0.99168(19) 0.05196(19) 0.0239(9) Uani 1 1 d . . . . .
H31A H 0.1562 0.9598 0.0118 0.029 Uiso 1 1 calc R U . . .
C311 C 0.1151(3) 1.0398(2) 0.0733(2) 0.0312(10) Uani 1 1 d . . . . .
H31B H 0.0636 1.0108 0.0912 0.047 Uiso 1 1 calc R U . . .
H31C H 0.0750 1.0671 0.0303 0.047 Uiso 1 1 calc R U . . .
H31D H 0.1533 1.0725 0.1120 0.047 Uiso 1 1 calc R U . . .
C312 C 0.2793(3) 1.0327(2) 0.0220(2) 0.0317(10) Uani 1 1 d . . . . .
H31E H 0.3311 0.9995 0.0097 0.048 Uiso 1 1 calc R U . . .
H31F H 0.3191 1.0664 0.0592 0.048 Uiso 1 1 calc R U . . .
H31G H 0.2403 1.0587 -0.0221 0.048 Uiso 1 1 calc R U . . .
C401 C -0.0557(5) 0.4372(3) 0.2625(3) 0.0567(16) Uani 1 1 d . . . . .
H40A H -0.0996 0.3956 0.2563 0.068 Uiso 1 1 calc R U . . .
C402 C -0.0950(4) 0.4998(3) 0.2265(3) 0.0525(14) Uani 1 1 d . . . . .
H40B H -0.1668 0.5017 0.1944 0.063 Uiso 1 1 calc R U . . .
C403 C -0.0301(5) 0.5586(3) 0.2372(3) 0.0615(16) Uani 1 1 d . . . . .
H40C H -0.0582 0.6021 0.2142 0.074 Uiso 1 1 calc R U . . .
C404 C 0.0712(4) 0.5559(3) 0.2792(3) 0.0492(13) Uani 1 1 d . . . . .
H40D H 0.1164 0.5968 0.2839 0.059 Uiso 1 1 calc R U . . .
C405 C 0.1114(4) 0.4965(3) 0.3152(2) 0.0470(13) Uani 1 1 d . . . . .
H40E H 0.1839 0.4957 0.3462 0.056 Uiso 1 1 calc R U . . .
C406 C 0.0484(5) 0.4374(3) 0.3073(3) 0.0631(17) Uani 1 1 d . . . . .
H40F H 0.0772 0.3955 0.3333 0.076 Uiso 1 1 calc R U . . .


_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
Ni N21 2.020(3) . ?
Ni N31 2.113(3) . ?
Ni N11 2.124(3) . ?
Ni C1 2.228(3) . ?
Ni Br 2.4575(7) . ?
Si1 C1 1.845(4) . ?
Si1 C101 1.878(4) . ?
Si1 C102 1.885(4) . ?
Si1 C103 1.900(4) . ?
Si2 C1 1.842(4) . ?
Si2 C202 1.878(4) . ?
Si2 C201 1.887(4) . ?
Si2 C203 1.927(4) . ?
Si3 C1 1.850(4) . ?
Si3 C302 1.869(4) . ?
Si3 C301 1.874(4) . ?
Si3 C303 1.909(4) . ?
N11 C103 1.338(4) . ?
N11 C104 1.394(4) . ?
N12 C103 1.376(4) . ?
N12 C109 1.394(4) . ?
N12 C110 1.490(4) . ?
N21 C203 1.332(4) . ?
N21 C204 1.390(4) . ?
N22 C203 1.386(4) . ?
N22 C209 1.400(4) . ?
N22 C210 1.473(4) . ?
N31 C303 1.336(4) . ?
N31 C304 1.400(4) . ?
N32 C303 1.377(4) . ?
N32 C309 1.400(4) . ?
N32 C310 1.475(4) . ?
C104 C105 1.393(5) . ?
C104 C109 1.404(5) . ?
C105 C106 1.386(5) . ?
C106 C107 1.400(5) . ?
C107 C108 1.379(5) . ?
C108 C109 1.398(5) . ?
C110 C111 1.523(5) . ?
C110 C112 1.525(5) . ?
C204 C205 1.406(5) . ?
C204 C209 1.410(5) . ?
C205 C206 1.384(5) . ?
C206 C207 1.399(5) . ?
C207 C208 1.377(5) . ?
C208 C209 1.404(5) . ?
C210 C211 1.528(5) . ?
C210 C212 1.533(5) . ?
C304 C305 1.391(5) . ?
C304 C309 1.411(5) . ?
C305 C306 1.381(5) . ?
C306 C307 1.409(5) . ?
C307 C308 1.380(5) . ?
C308 C309 1.393(5) . ?
C310 C312 1.517(5) . ?
C310 C311 1.523(5) . ?
C401 C406 1.364(7) . ?
C401 C402 1.385(7) . ?
C402 C403 1.362(7) . ?
C403 C404 1.318(7) . ?
C404 C405 1.337(6) . ?
C405 C406 1.354(7) . ?

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
N21 Ni N31 90.16(11) . . ?
N21 Ni N11 89.96(11) . . ?
N31 Ni N11 175.50(10) . . ?
N21 Ni C1 96.76(12) . . ?
N31 Ni C1 87.66(11) . . ?
N11 Ni C1 87.87(11) . . ?
N21 Ni Br 118.07(8) . . ?
N31 Ni Br 90.53(7) . . ?
N11 Ni Br 93.38(7) . . ?
C1 Ni Br 145.14(10) . . ?
C1 Si1 C101 117.41(17) . . ?
C1 Si1 C102 117.88(17) . . ?
C101 Si1 C102 104.71(19) . . ?
C1 Si1 C103 101.81(15) . . ?
C101 Si1 C103 101.50(17) . . ?
C102 Si1 C103 112.46(17) . . ?
C1 Si2 C202 116.11(16) . . ?
C1 Si2 C201 115.97(17) . . ?
C202 Si2 C201 106.41(18) . . ?
C1 Si2 C203 107.81(15) . . ?
C202 Si2 C203 104.74(16) . . ?
C201 Si2 C203 104.65(17) . . ?
C1 Si3 C302 117.44(16) . . ?
C1 Si3 C301 116.68(16) . . ?
C302 Si3 C301 104.95(18) . . ?
C1 Si3 C303 101.41(16) . . ?
C302 Si3 C303 114.66(17) . . ?
C301 Si3 C303 100.78(16) . . ?
C103 N11 C104 106.7(3) . . ?
C103 N11 Ni 118.9(2) . . ?
C104 N11 Ni 134.2(2) . . ?
C103 N12 C109 108.1(3) . . ?
C103 N12 C110 124.1(3) . . ?
C109 N12 C110 126.9(3) . . ?
C203 N21 C204 107.6(3) . . ?
C203 N21 Ni 116.2(2) . . ?
C204 N21 Ni 136.2(2) . . ?
C203 N22 C209 108.0(3) . . ?
C203 N22 C210 125.8(3) . . ?
C209 N22 C210 126.2(3) . . ?
C303 N31 C304 106.7(3) . . ?
C303 N31 Ni 119.0(2) . . ?
C304 N31 Ni 134.3(2) . . ?
C303 N32 C309 107.2(3) . . ?
C303 N32 C310 124.9(3) . . ?
C309 N32 C310 127.5(3) . . ?
Si2 C1 Si1 117.11(18) . . ?
Si2 C1 Si3 114.87(18) . . ?
Si1 C1 Si3 116.1(2) . . ?
Si2 C1 Ni 100.55(16) . . ?
Si1 C1 Ni 103.95(15) . . ?
Si3 C1 Ni 100.42(15) . . ?
N11 C103 N12 110.6(3) . . ?
N11 C103 Si1 116.2(2) . . ?
N12 C103 Si1 133.0(3) . . ?
C105 C104 N11 130.1(3) . . ?
C105 C104 C109 120.7(3) . . ?
N11 C104 C109 109.3(3) . . ?
C106 C105 C104 117.5(3) . . ?
C105 C106 C107 121.7(3) . . ?
C108 C107 C106 121.2(3) . . ?
C107 C108 C109 117.5(3) . . ?
N12 C109 C108 133.4(3) . . ?
N12 C109 C104 105.3(3) . . ?
C108 C109 C104 121.3(3) . . ?
N12 C110 C111 110.5(3) . . ?
N12 C110 C112 110.5(3) . . ?
C111 C110 C112 113.5(3) . . ?
N21 C203 N22 110.2(3) . . ?
N21 C203 Si2 118.4(3) . . ?
N22 C203 Si2 131.4(2) . . ?
N21 C204 C205 130.0(3) . . ?
N21 C204 C209 109.1(3) . . ?
C205 C204 C209 120.8(3) . . ?
C206 C205 C204 117.1(3) . . ?
C205 C206 C207 121.6(3) . . ?
C208 C207 C206 122.2(4) . . ?
C207 C208 C209 117.0(4) . . ?
N22 C209 C208 133.7(3) . . ?
N22 C209 C204 105.0(3) . . ?
C208 C209 C204 121.2(3) . . ?
N22 C210 C211 111.3(3) . . ?
N22 C210 C212 110.7(3) . . ?
C211 C210 C212 112.7(3) . . ?
N31 C303 N32 111.5(3) . . ?
N31 C303 Si3 113.8(2) . . ?
N32 C303 Si3 134.4(3) . . ?
C305 C304 N31 130.9(3) . . ?
C305 C304 C309 120.4(3) . . ?
N31 C304 C309 108.6(3) . . ?
C306 C305 C304 117.6(3) . . ?
C305 C306 C307 121.7(4) . . ?
C308 C307 C306 121.2(3) . . ?
C307 C308 C309 117.1(3) . . ?
C308 C309 N32 132.3(3) . . ?
C308 C309 C304 121.8(3) . . ?
N32 C309 C304 105.9(3) . . ?
N32 C310 C312 111.3(3) . . ?
N32 C310 C311 111.0(3) . . ?
C312 C310 C311 112.7(3) . . ?
C406 C401 C402 117.6(5) . . ?
C403 C402 C401 119.6(5) . . ?
C404 C403 C402 120.7(5) . . ?
C403 C404 C405 121.1(5) . . ?
C404 C405 C406 119.8(5) . . ?
C405 C406 C401 121.0(5) . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_mrcus10
_database_code_depnum_ccdc_archive 'CCDC 1529725'
_audit_update_record             
;
2017-01-25 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H51 Cu N6 Si3'
_chemical_formula_weight         727.64

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   20.1294(17)
_cell_length_b                   20.1294(17)
_cell_length_c                   20.1294(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8156(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7412
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      22.35

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66485
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_av_R_equivalents  0.1838
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.431
_diffrn_reflns_theta_max         30.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4176
_reflns_number_gt                2924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1064 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.011(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4176
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.24347(2) 0.24347(2) 0.24347(2) 0.0250(2) Uani 1 3 d S T P . .
Si1 Si 0.23164(5) 0.10608(5) 0.17649(5) 0.0230(2) Uani 1 1 d . . . . .
N11 N 0.29716(16) 0.16850(16) 0.28235(16) 0.0226(7) Uani 1 1 d . . . . .
N12 N 0.33292(17) 0.06402(16) 0.27772(16) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.17803(19) 0.17803(19) 0.17803(19) 0.0227(14) Uani 1 3 d S T P . .
C101 C 0.2938(2) 0.1049(2) 0.1073(2) 0.0324(10) Uani 1 1 d . . . . .
H10A H 0.2718 0.0916 0.0660 0.049 Uiso 1 1 calc R U . . .
H10B H 0.3291 0.0732 0.1178 0.049 Uiso 1 1 calc R U . . .
H10C H 0.3129 0.1494 0.1019 0.049 Uiso 1 1 calc R U . . .
C102 C 0.1887(2) 0.0232(2) 0.1754(2) 0.0336(10) Uani 1 1 d . . . . .
H10D H 0.1465 0.0271 0.1516 0.050 Uiso 1 1 calc R U . . .
H10E H 0.1802 0.0087 0.2212 0.050 Uiso 1 1 calc R U . . .
H10F H 0.2170 -0.0095 0.1531 0.050 Uiso 1 1 calc R U . . .
C103 C 0.28941(18) 0.10997(18) 0.2525(2) 0.0226(8) Uani 1 1 d . . . . .
C104 C 0.3467(2) 0.1605(2) 0.32818(19) 0.0244(9) Uani 1 1 d . . . . .
C105 C 0.3739(2) 0.2061(2) 0.3721(2) 0.0285(10) Uani 1 1 d . . . . .
H10G H 0.3582 0.2505 0.3735 0.034 Uiso 1 1 calc R U . . .
C106 C 0.4242(2) 0.1854(2) 0.4138(2) 0.0326(10) Uani 1 1 d . . . . .
H10H H 0.4439 0.2160 0.4438 0.039 Uiso 1 1 calc R U . . .
C107 C 0.4464(2) 0.1196(2) 0.4120(2) 0.0348(11) Uani 1 1 d . . . . .
H10I H 0.4808 0.1064 0.4415 0.042 Uiso 1 1 calc R U . . .
C108 C 0.4201(2) 0.0734(2) 0.3691(2) 0.0328(10) Uani 1 1 d . . . . .
H10J H 0.4355 0.0288 0.3685 0.039 Uiso 1 1 calc R U . . .
C109 C 0.36998(19) 0.0947(2) 0.3268(2) 0.0245(9) Uani 1 1 d . . . . .
C110 C 0.3383(2) -0.0060(2) 0.2568(2) 0.0299(9) Uani 1 1 d . . . . .
H11A H 0.3087 -0.0116 0.2173 0.036 Uiso 1 1 calc R U . . .
C111 C 0.4081(2) -0.0218(2) 0.2340(3) 0.0419(11) Uani 1 1 d . . . . .
H11B H 0.4105 -0.0685 0.2203 0.063 Uiso 1 1 calc R U . . .
H11C H 0.4197 0.0068 0.1963 0.063 Uiso 1 1 calc R U . . .
H11D H 0.4393 -0.0139 0.2705 0.063 Uiso 1 1 calc R U . . .
C112 C 0.3127(3) -0.0519(2) 0.3097(3) 0.0441(13) Uani 1 1 d . . . . .
H11E H 0.2680 -0.0381 0.3229 0.066 Uiso 1 1 calc R U . . .
H11F H 0.3423 -0.0503 0.3483 0.066 Uiso 1 1 calc R U . . .
H11G H 0.3112 -0.0974 0.2923 0.066 Uiso 1 1 calc R U . . .


_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
Cu N11 2.014(3) 9 ?
Cu N11 2.014(3) 5 ?
Cu N11 2.014(3) . ?
Cu C1 2.281(7) . ?
Si1 C1 1.8064(14) . ?
Si1 C101 1.872(5) . ?
Si1 C102 1.879(4) . ?
Si1 C103 1.923(4) . ?
N11 C103 1.332(5) . ?
N11 C104 1.368(5) . ?
N12 C103 1.372(5) . ?
N12 C109 1.384(5) . ?
N12 C110 1.476(5) . ?
C1 Si1 1.8064(14) 9 ?
C1 Si1 1.8064(14) 5 ?
C104 C105 1.387(6) . ?
C104 C109 1.404(6) . ?
C105 C106 1.379(6) . ?
C106 C107 1.397(6) . ?
C107 C108 1.376(6) . ?
C108 C109 1.388(6) . ?
C110 C112 1.502(6) . ?
C110 C111 1.510(6) . ?

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
N11 Cu N11 118.98(3) 9 5 ?
N11 Cu N11 118.98(3) 9 . ?
N11 Cu N11 118.98(3) 5 . ?
N11 Cu C1 95.83(9) 9 . ?
N11 Cu C1 95.83(9) 5 . ?
N11 Cu C1 95.83(9) . . ?
C1 Si1 C101 114.95(15) . . ?
C1 Si1 C102 115.9(2) . . ?
C101 Si1 C102 106.7(2) . . ?
C1 Si1 C103 108.4(2) . . ?
C101 Si1 C103 100.85(19) . . ?
C102 Si1 C103 108.86(19) . . ?
C103 N11 C104 106.6(3) . . ?
C103 N11 Cu 115.1(3) . . ?
C104 N11 Cu 137.9(3) . . ?
C103 N12 C109 107.9(3) . . ?
C103 N12 C110 125.8(3) . . ?
C109 N12 C110 126.2(3) . . ?
Si1 C1 Si1 118.39(9) 9 5 ?
Si1 C1 Si1 118.39(9) 9 . ?
Si1 C1 Si1 118.39(9) 5 . ?
Si1 C1 Cu 97.4(2) 9 . ?
Si1 C1 Cu 97.4(2) 5 . ?
Si1 C1 Cu 97.4(2) . . ?
N11 C103 N12 110.7(3) . . ?
N11 C103 Si1 117.8(3) . . ?
N12 C103 Si1 130.8(3) . . ?
N11 C104 C105 129.7(4) . . ?
N11 C104 C109 110.0(3) . . ?
C105 C104 C109 120.3(4) . . ?
C106 C105 C104 118.5(4) . . ?
C105 C106 C107 120.3(4) . . ?
C108 C107 C106 122.3(4) . . ?
C107 C108 C109 117.0(4) . . ?
N12 C109 C108 133.7(4) . . ?
N12 C109 C104 104.8(3) . . ?
C108 C109 C104 121.5(4) . . ?
N12 C110 C112 111.1(4) . . ?
N12 C110 C111 110.9(3) . . ?
C112 C110 C111 113.9(4) . . ?

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
C101 Si1 C1 Si1 167.7(3) . . . 9 ?
C102 Si1 C1 Si1 42.3(4) . . . 9 ?
C103 Si1 C1 Si1 -80.4(4) . . . 9 ?
C101 Si1 C1 Si1 12.7(5) . . . 5 ?
C102 Si1 C1 Si1 -112.7(3) . . . 5 ?
C103 Si1 C1 Si1 124.6(3) . . . 5 ?
C101 Si1 C1 Cu -89.81(19) . . . . ?
C102 Si1 C1 Cu 144.78(18) . . . . ?
C103 Si1 C1 Cu 22.09(13) . . . . ?
C104 N11 C103 N12 -0.1(4) . . . . ?
Cu N11 C103 N12 173.6(2) . . . . ?
C104 N11 C103 Si1 -171.8(3) . . . . ?
Cu N11 C103 Si1 1.9(4) . . . . ?
C109 N12 C103 N11 0.6(4) . . . . ?
C110 N12 C103 N11 179.8(3) . . . . ?
C109 N12 C103 Si1 170.9(3) . . . . ?
C110 N12 C103 Si1 -9.9(6) . . . . ?
C103 N11 C104 C105 179.9(4) . . . . ?
Cu N11 C104 C105 8.3(7) . . . . ?
C103 N11 C104 C109 -0.4(4) . . . . ?
Cu N11 C104 C109 -171.9(3) . . . . ?
N11 C104 C105 C106 -179.9(4) . . . . ?
C109 C104 C105 C106 0.4(6) . . . . ?
C104 C105 C106 C107 -0.8(7) . . . . ?
C105 C106 C107 C108 0.6(7) . . . . ?
C106 C107 C108 C109 0.1(7) . . . . ?
C103 N12 C109 C108 179.4(4) . . . . ?
C110 N12 C109 C108 0.3(7) . . . . ?
C103 N12 C109 C104 -0.8(4) . . . . ?
C110 N12 C109 C104 -180.0(4) . . . . ?
C107 C108 C109 N12 179.2(4) . . . . ?
C107 C108 C109 C104 -0.6(6) . . . . ?
N11 C104 C109 N12 0.7(4) . . . . ?
C105 C104 C109 N12 -179.5(4) . . . . ?
N11 C104 C109 C108 -179.4(4) . . . . ?
C105 C104 C109 C108 0.3(6) . . . . ?
C103 N12 C110 C112 -109.1(5) . . . . ?
C109 N12 C110 C112 69.9(5) . . . . ?
C103 N12 C110 C111 123.1(4) . . . . ?
C109 N12 C110 C111 -57.9(5) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.063



