# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_gim1091_0m
_database_code_depnum_ccdc_archive 'CCDC 1418439'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 N2 P2 Si2 Zn'
_chemical_formula_weight         762.30

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.3979(17)
_cell_length_b                   16.240(3)
_cell_length_c                   13.490(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.870(2)
_cell_angle_gamma                90.00
_cell_volume                     2021.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    128(2)
_cell_measurement_reflns_used    6322
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.31

_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      128(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17240
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         23.34
_reflns_number_total             5853
_reflns_number_gt                5126
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0274P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_number_reflns         5853
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33918(3) 0.48501(2) 0.84910(2) 0.01990(9) Uani 1 1 d . . .
P1 P 0.38989(7) 0.48068(7) 0.68637(5) 0.02022(17) Uani 1 1 d . . .
P2 P 0.46445(7) 0.48195(7) 1.01529(5) 0.01710(16) Uani 1 1 d . . .
N1 N 0.2192(3) 0.58435(15) 0.80073(19) 0.0205(6) Uani 1 1 d . . .
N2 N 0.2335(3) 0.38534(16) 0.8871(2) 0.0224(6) Uani 1 1 d . . .
Si1 Si 0.29418(11) 0.60698(6) 0.50746(7) 0.0333(3) Uani 1 1 d . . .
Si2 Si 0.43833(10) 0.35073(5) 1.18656(7) 0.0246(2) Uani 1 1 d . . .
C101 C 0.2923(4) 0.5692(2) 0.6362(3) 0.0239(9) Uani 1 1 d . . .
C102 C 0.2177(3) 0.6112(2) 0.7044(2) 0.0206(7) Uani 1 1 d . . .
C103 C 0.1395(3) 0.6857(2) 0.6756(2) 0.0287(9) Uani 1 1 d . . .
H10B H 0.1299 0.7044 0.6080 0.034 Uiso 1 1 calc R . .
C104 C 0.0785(4) 0.7306(2) 0.7415(3) 0.0343(9) Uani 1 1 d . . .
H10D H 0.0298 0.7807 0.7204 0.041 Uiso 1 1 calc R . .
C105 C 0.0877(4) 0.7029(2) 0.8408(3) 0.0314(10) Uani 1 1 d . . .
H10A H 0.0479 0.7338 0.8888 0.038 Uiso 1 1 calc R . .
C106 C 0.1558(3) 0.6300(2) 0.8654(2) 0.0229(8) Uani 1 1 d . . .
H10C H 0.1596 0.6095 0.9318 0.027 Uiso 1 1 calc R . .
C111 C 0.1073(4) 0.6032(3) 0.4255(3) 0.0677(14) Uani 1 1 d . . .
H11D H 0.0678 0.5474 0.4268 0.101 Uiso 1 1 calc R . .
H11E H 0.1137 0.6179 0.3561 0.101 Uiso 1 1 calc R . .
H11F H 0.0436 0.6422 0.4514 0.101 Uiso 1 1 calc R . .
C112 C 0.4142(4) 0.5438(2) 0.4420(2) 0.0400(10) Uani 1 1 d . . .
H11A H 0.3834 0.4861 0.4406 0.060 Uiso 1 1 calc R . .
H11B H 0.5145 0.5483 0.4784 0.060 Uiso 1 1 calc R . .
H11C H 0.4076 0.5639 0.3728 0.060 Uiso 1 1 calc R . .
C113 C 0.3649(5) 0.7148(2) 0.5045(3) 0.0578(13) Uani 1 1 d . . .
H11G H 0.4621 0.7180 0.5463 0.087 Uiso 1 1 calc R . .
H11H H 0.3001 0.7528 0.5309 0.087 Uiso 1 1 calc R . .
H11I H 0.3695 0.7299 0.4348 0.087 Uiso 1 1 calc R . .
C120 C 0.5775(3) 0.4844(3) 0.66935(19) 0.0222(6) Uani 1 1 d . . .
C121 C 0.6592(4) 0.5515(2) 0.7088(3) 0.0483(12) Uani 1 1 d . . .
H12E H 0.6165 0.5929 0.7434 0.058 Uiso 1 1 calc R . .
C122 C 0.8026(5) 0.5593(3) 0.6988(4) 0.0673(15) Uani 1 1 d . . .
H12C H 0.8569 0.6060 0.7262 0.081 Uiso 1 1 calc R . .
C123 C 0.8661(4) 0.5004(3) 0.6499(3) 0.0525(12) Uani 1 1 d . . .
H12D H 0.9646 0.5058 0.6437 0.063 Uiso 1 1 calc R . .
C124 C 0.7880(4) 0.4342(3) 0.6102(3) 0.0521(12) Uani 1 1 d . . .
H12A H 0.8319 0.3936 0.5752 0.062 Uiso 1 1 calc R . .
C125 C 0.6449(4) 0.4251(2) 0.6201(3) 0.0410(10) Uani 1 1 d . . .
H12B H 0.5922 0.3777 0.5929 0.049 Uiso 1 1 calc R . .
C130 C 0.3173(4) 0.3868(2) 0.6246(3) 0.0294(10) Uani 1 1 d . . .
C131 C 0.1966(4) 0.3883(3) 0.5458(3) 0.0517(12) Uani 1 1 d . . .
H13A H 0.1542 0.4393 0.5214 0.062 Uiso 1 1 calc R . .
C132 C 0.1399(7) 0.3149(4) 0.5039(4) 0.095(2) Uani 1 1 d . . .
H13C H 0.0578 0.3159 0.4507 0.114 Uiso 1 1 calc R . .
C133 C 0.1998(7) 0.2407(4) 0.5377(5) 0.101(3) Uani 1 1 d . . .
H13D H 0.1612 0.1910 0.5065 0.121 Uiso 1 1 calc R . .
C134 C 0.3157(6) 0.2384(3) 0.6168(5) 0.0828(19) Uani 1 1 d . . .
H13E H 0.3562 0.1871 0.6415 0.099 Uiso 1 1 calc R . .
C135 C 0.3732(4) 0.3114(2) 0.6605(3) 0.0508(12) Uani 1 1 d . . .
H13B H 0.4523 0.3096 0.7159 0.061 Uiso 1 1 calc R . .
C201 C 0.3860(4) 0.3934(2) 1.0564(3) 0.0193(8) Uani 1 1 d . . .
C202 C 0.2778(3) 0.35392(19) 0.9833(2) 0.0193(7) Uani 1 1 d . . .
C203 C 0.2082(3) 0.27889(18) 1.0039(3) 0.0241(8) Uani 1 1 d . . .
H20D H 0.2319 0.2554 1.0694 0.029 Uiso 1 1 calc R . .
C204 C 0.1090(3) 0.2404(2) 0.9321(3) 0.0310(9) Uani 1 1 d . . .
H20C H 0.0659 0.1904 0.9479 0.037 Uiso 1 1 calc R . .
C205 C 0.0707(4) 0.2738(2) 0.8363(3) 0.0320(10) Uani 1 1 d . . .
H20A H 0.0024 0.2474 0.7853 0.038 Uiso 1 1 calc R . .
C206 C 0.1349(3) 0.3459(2) 0.8182(3) 0.0277(9) Uani 1 1 d . . .
H20B H 0.1085 0.3698 0.7530 0.033 Uiso 1 1 calc R . .
C211 C 0.2807(4) 0.3482(2) 1.2542(3) 0.0368(9) Uani 1 1 d . . .
H21G H 0.2394 0.4035 1.2548 0.055 Uiso 1 1 calc R . .
H21H H 0.3139 0.3293 1.3237 0.055 Uiso 1 1 calc R . .
H21I H 0.2066 0.3103 1.2193 0.055 Uiso 1 1 calc R . .
C212 C 0.5139(4) 0.2444(2) 1.1864(3) 0.0381(10) Uani 1 1 d . . .
H21D H 0.5965 0.2445 1.1516 0.057 Uiso 1 1 calc R . .
H21E H 0.4389 0.2071 1.1514 0.057 Uiso 1 1 calc R . .
H21F H 0.5458 0.2256 1.2561 0.057 Uiso 1 1 calc R . .
C213 C 0.5835(4) 0.4126(2) 1.2666(2) 0.0319(9) Uani 1 1 d . . .
H21A H 0.5507 0.4697 1.2698 0.048 Uiso 1 1 calc R . .
H21B H 0.6712 0.4114 1.2372 0.048 Uiso 1 1 calc R . .
H21C H 0.6048 0.3894 1.3348 0.048 Uiso 1 1 calc R . .
C220 C 0.6617(3) 0.4781(2) 1.0326(2) 0.0209(7) Uani 1 1 d . . .
C221 C 0.7567(4) 0.5170(2) 1.1092(3) 0.0345(9) Uani 1 1 d . . .
H22B H 0.7195 0.5496 1.1569 0.041 Uiso 1 1 calc R . .
C222 C 0.9053(4) 0.5093(2) 1.1173(3) 0.0412(11) Uani 1 1 d . . .
H22E H 0.9692 0.5361 1.1705 0.049 Uiso 1 1 calc R . .
C223 C 0.9598(4) 0.4625(2) 1.0480(3) 0.0486(12) Uani 1 1 d . . .
H22C H 1.0616 0.4559 1.0545 0.058 Uiso 1 1 calc R . .
C224 C 0.8698(4) 0.4260(3) 0.9710(4) 0.0588(13) Uani 1 1 d . . .
H22D H 0.9083 0.3953 0.9222 0.071 Uiso 1 1 calc R . .
C225 C 0.7199(4) 0.4333(2) 0.9630(3) 0.0430(10) Uani 1 1 d . . .
H22A H 0.6571 0.4070 0.9088 0.052 Uiso 1 1 calc R . .
C230 C 0.4247(4) 0.5743(2) 1.0820(2) 0.0171(8) Uani 1 1 d . . .
C231 C 0.4831(4) 0.6495(2) 1.0615(3) 0.0354(9) Uani 1 1 d . . .
H23A H 0.5585 0.6510 1.0235 0.042 Uiso 1 1 calc R . .
C232 C 0.4334(4) 0.7219(2) 1.0954(3) 0.0476(11) Uani 1 1 d . . .
H23B H 0.4722 0.7730 1.0787 0.057 Uiso 1 1 calc R . .
C233 C 0.3265(4) 0.7206(2) 1.1539(3) 0.0404(10) Uani 1 1 d . . .
H23E H 0.2927 0.7705 1.1781 0.049 Uiso 1 1 calc R . .
C234 C 0.2706(3) 0.64682(19) 1.1761(2) 0.0249(8) Uani 1 1 d . . .
H23D H 0.1982 0.6455 1.2167 0.030 Uiso 1 1 calc R . .
C235 C 0.3181(3) 0.57401(19) 1.1404(2) 0.0226(8) Uani 1 1 d . . .
H23C H 0.2773 0.5232 1.1561 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.005(3) . ?
Zn1 N2 2.015(3) . ?
Zn1 P2 2.3279(8) . ?
Zn1 P1 2.3336(8) . ?
P1 C101 1.769(4) . ?
P1 C130 1.809(4) . ?
P1 C120 1.822(3) . ?
P2 C201 1.754(4) . ?
P2 C230 1.823(3) . ?
P2 C220 1.825(3) . ?
N1 C106 1.365(4) . ?
N1 C102 1.369(4) . ?
N2 C206 1.345(4) . ?
N2 C202 1.384(4) . ?
Si1 C101 1.846(4) . ?
Si1 C112 1.865(3) . ?
Si1 C113 1.876(4) . ?
Si1 C111 1.891(4) . ?
Si2 C201 1.865(3) . ?
Si2 C213 1.866(3) . ?
Si2 C212 1.868(3) . ?
Si2 C211 1.881(3) . ?
C101 C102 1.429(4) . ?
C102 C103 1.431(4) . ?
C103 C104 1.358(4) . ?
C104 C105 1.400(5) . ?
C105 C106 1.357(5) . ?
C120 C121 1.380(5) . ?
C120 C125 1.390(5) . ?
C121 C122 1.384(5) . ?
C122 C123 1.361(6) . ?
C123 C124 1.354(5) . ?
C124 C125 1.384(5) . ?
C130 C135 1.383(5) . ?
C130 C131 1.400(5) . ?
C131 C132 1.383(6) . ?
C132 C133 1.371(8) . ?
C133 C134 1.374(8) . ?
C134 C135 1.386(6) . ?
C201 C202 1.427(4) . ?
C202 C203 1.434(4) . ?
C203 C204 1.362(4) . ?
C204 C205 1.385(5) . ?
C205 C206 1.360(5) . ?
C220 C225 1.380(4) . ?
C220 C221 1.384(4) . ?
C221 C222 1.385(5) . ?
C222 C223 1.377(5) . ?
C223 C224 1.346(5) . ?
C224 C225 1.398(5) . ?
C230 C235 1.386(4) . ?
C230 C231 1.388(4) . ?
C231 C232 1.375(5) . ?
C232 C233 1.390(5) . ?
C233 C234 1.364(4) . ?
C234 C235 1.383(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
N1 Zn1 N2 117.08(10) . . ?
N1 Zn1 P2 118.80(8) . . ?
N2 Zn1 P2 85.53(8) . . ?
N1 Zn1 P1 85.42(8) . . ?
N2 Zn1 P1 114.38(8) . . ?
P2 Zn1 P1 138.54(3) . . ?
C101 P1 C130 112.68(15) . . ?
C101 P1 C120 111.65(18) . . ?
C130 P1 C120 105.07(17) . . ?
C101 P1 Zn1 98.74(12) . . ?
C130 P1 Zn1 109.43(12) . . ?
C120 P1 Zn1 119.46(9) . . ?
C201 P2 C230 112.40(13) . . ?
C201 P2 C220 114.15(17) . . ?
C230 P2 C220 105.24(16) . . ?
C201 P2 Zn1 98.94(12) . . ?
C230 P2 Zn1 110.13(11) . . ?
C220 P2 Zn1 116.16(9) . . ?
C106 N1 C102 120.4(3) . . ?
C106 N1 Zn1 121.0(2) . . ?
C102 N1 Zn1 118.0(2) . . ?
C206 N2 C202 121.2(3) . . ?
C206 N2 Zn1 121.0(2) . . ?
C202 N2 Zn1 117.3(2) . . ?
C101 Si1 C112 112.12(16) . . ?
C101 Si1 C113 113.37(18) . . ?
C112 Si1 C113 104.75(17) . . ?
C101 Si1 C111 111.49(17) . . ?
C112 Si1 C111 106.45(19) . . ?
C113 Si1 C111 108.2(2) . . ?
C201 Si2 C213 112.27(16) . . ?
C201 Si2 C212 112.03(16) . . ?
C213 Si2 C212 105.22(16) . . ?
C201 Si2 C211 111.88(15) . . ?
C213 Si2 C211 106.74(16) . . ?
C212 Si2 C211 108.32(16) . . ?
C102 C101 P1 115.1(3) . . ?
C102 C101 Si1 122.6(3) . . ?
P1 C101 Si1 122.3(2) . . ?
N1 C102 C101 122.7(3) . . ?
N1 C102 C103 116.1(3) . . ?
C101 C102 C103 121.2(3) . . ?
C104 C103 C102 122.4(3) . . ?
C103 C104 C105 119.7(3) . . ?
C106 C105 C104 117.1(3) . . ?
C105 C106 N1 124.1(3) . . ?
C121 C120 C125 117.4(3) . . ?
C121 C120 P1 117.4(3) . . ?
C125 C120 P1 125.2(3) . . ?
C120 C121 C122 121.1(3) . . ?
C123 C122 C121 120.4(4) . . ?
C124 C123 C122 119.7(4) . . ?
C123 C124 C125 120.7(4) . . ?
C124 C125 C120 120.7(3) . . ?
C135 C130 C131 118.8(4) . . ?
C135 C130 P1 120.0(3) . . ?
C131 C130 P1 121.0(3) . . ?
C132 C131 C130 119.3(5) . . ?
C133 C132 C131 121.3(6) . . ?
C132 C133 C134 119.8(5) . . ?
C133 C134 C135 119.7(5) . . ?
C130 C135 C134 121.0(5) . . ?
C202 C201 P2 115.9(2) . . ?
C202 C201 Si2 120.7(2) . . ?
P2 C201 Si2 123.4(2) . . ?
N2 C202 C201 122.1(3) . . ?
N2 C202 C203 115.3(3) . . ?
C201 C202 C203 122.6(3) . . ?
C204 C203 C202 121.8(3) . . ?
C203 C204 C205 120.4(3) . . ?
C206 C205 C204 117.3(3) . . ?
N2 C206 C205 123.9(4) . . ?
C225 C220 C221 117.8(3) . . ?
C225 C220 P2 117.0(2) . . ?
C221 C220 P2 125.2(2) . . ?
C220 C221 C222 121.1(3) . . ?
C223 C222 C221 119.6(3) . . ?
C224 C223 C222 120.4(4) . . ?
C223 C224 C225 120.0(4) . . ?
C220 C225 C224 121.0(3) . . ?
C235 C230 C231 118.1(3) . . ?
C235 C230 P2 121.0(3) . . ?
C231 C230 P2 120.0(3) . . ?
C232 C231 C230 121.0(3) . . ?
C231 C232 C233 120.2(3) . . ?
C234 C233 C232 119.2(3) . . ?
C233 C234 C235 120.8(3) . . ?
C234 C235 C230 120.7(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
N1 Zn1 P1 C101 1.71(14) . . . . ?
N2 Zn1 P1 C101 119.43(15) . . . . ?
P2 Zn1 P1 C101 -128.02(12) . . . . ?
N1 Zn1 P1 C130 -116.19(16) . . . . ?
N2 Zn1 P1 C130 1.53(17) . . . . ?
P2 Zn1 P1 C130 114.08(15) . . . . ?
N1 Zn1 P1 C120 122.74(18) . . . . ?
N2 Zn1 P1 C120 -119.54(18) . . . . ?
P2 Zn1 P1 C120 -6.99(18) . . . . ?
N1 Zn1 P2 C201 120.84(14) . . . . ?
N2 Zn1 P2 C201 2.28(13) . . . . ?
P1 Zn1 P2 C201 -120.18(12) . . . . ?
N1 Zn1 P2 C230 2.90(15) . . . . ?
N2 Zn1 P2 C230 -115.66(14) . . . . ?
P1 Zn1 P2 C230 121.88(12) . . . . ?
N1 Zn1 P2 C220 -116.56(17) . . . . ?
N2 Zn1 P2 C220 124.88(16) . . . . ?
P1 Zn1 P2 C220 2.42(17) . . . . ?
N2 Zn1 N1 C106 70.4(3) . . . . ?
P2 Zn1 N1 C106 -30.1(3) . . . . ?
P1 Zn1 N1 C106 -174.5(2) . . . . ?
N2 Zn1 N1 C102 -117.7(2) . . . . ?
P2 Zn1 N1 C102 141.82(19) . . . . ?
P1 Zn1 N1 C102 -2.7(2) . . . . ?
N1 Zn1 N2 C206 62.8(3) . . . . ?
P2 Zn1 N2 C206 -177.0(2) . . . . ?
P1 Zn1 N2 C206 -34.8(3) . . . . ?
N1 Zn1 N2 C202 -124.1(2) . . . . ?
P2 Zn1 N2 C202 -3.9(2) . . . . ?
P1 Zn1 N2 C202 138.22(19) . . . . ?
C130 P1 C101 C102 114.5(3) . . . . ?
C120 P1 C101 C102 -127.5(2) . . . . ?
Zn1 P1 C101 C102 -0.9(3) . . . . ?
C130 P1 C101 Si1 -68.2(3) . . . . ?
C120 P1 C101 Si1 49.8(3) . . . . ?
Zn1 P1 C101 Si1 176.36(19) . . . . ?
C112 Si1 C101 C102 174.9(3) . . . . ?
C113 Si1 C101 C102 56.5(3) . . . . ?
C111 Si1 C101 C102 -65.9(3) . . . . ?
C112 Si1 C101 P1 -2.2(3) . . . . ?
C113 Si1 C101 P1 -120.5(2) . . . . ?
C111 Si1 C101 P1 117.1(3) . . . . ?
C106 N1 C102 C101 174.9(3) . . . . ?
Zn1 N1 C102 C101 2.9(4) . . . . ?
C106 N1 C102 C103 -3.6(4) . . . . ?
Zn1 N1 C102 C103 -175.5(2) . . . . ?
P1 C101 C102 N1 -1.1(4) . . . . ?
Si1 C101 C102 N1 -178.3(2) . . . . ?
P1 C101 C102 C103 177.3(2) . . . . ?
Si1 C101 C102 C103 0.0(5) . . . . ?
N1 C102 C103 C104 4.4(5) . . . . ?
C101 C102 C103 C104 -174.1(3) . . . . ?
C102 C103 C104 C105 -1.9(5) . . . . ?
C103 C104 C105 C106 -1.5(5) . . . . ?
C104 C105 C106 N1 2.3(5) . . . . ?
C102 N1 C106 C105 0.4(5) . . . . ?
Zn1 N1 C106 C105 172.0(3) . . . . ?
C101 P1 C120 C121 56.8(3) . . . . ?
C130 P1 C120 C121 179.2(3) . . . . ?
Zn1 P1 C120 C121 -57.6(3) . . . . ?
C101 P1 C120 C125 -123.4(3) . . . . ?
C130 P1 C120 C125 -1.0(4) . . . . ?
Zn1 P1 C120 C125 122.3(3) . . . . ?
C125 C120 C121 C122 0.5(6) . . . . ?
P1 C120 C121 C122 -179.7(4) . . . . ?
C120 C121 C122 C123 -0.3(7) . . . . ?
C121 C122 C123 C124 0.5(7) . . . . ?
C122 C123 C124 C125 -1.0(7) . . . . ?
C123 C124 C125 C120 1.2(7) . . . . ?
C121 C120 C125 C124 -0.9(6) . . . . ?
P1 C120 C125 C124 179.3(3) . . . . ?
C101 P1 C130 C135 -174.4(3) . . . . ?
C120 P1 C130 C135 63.8(3) . . . . ?
Zn1 P1 C130 C135 -65.6(3) . . . . ?
C101 P1 C130 C131 0.1(3) . . . . ?
C120 P1 C130 C131 -121.7(3) . . . . ?
Zn1 P1 C130 C131 108.9(3) . . . . ?
C135 C130 C131 C132 -2.2(6) . . . . ?
P1 C130 C131 C132 -176.7(3) . . . . ?
C130 C131 C132 C133 -0.3(7) . . . . ?
C131 C132 C133 C134 2.1(9) . . . . ?
C132 C133 C134 C135 -1.4(8) . . . . ?
C131 C130 C135 C134 2.9(6) . . . . ?
P1 C130 C135 C134 177.5(3) . . . . ?
C133 C134 C135 C130 -1.1(7) . . . . ?
C230 P2 C201 C202 115.5(2) . . . . ?
C220 P2 C201 C202 -124.8(2) . . . . ?
Zn1 P2 C201 C202 -0.7(2) . . . . ?
C230 P2 C201 Si2 -65.0(2) . . . . ?
C220 P2 C201 Si2 54.8(2) . . . . ?
Zn1 P2 C201 Si2 178.82(17) . . . . ?
C213 Si2 C201 C202 179.2(2) . . . . ?
C212 Si2 C201 C202 61.0(3) . . . . ?
C211 Si2 C201 C202 -60.8(3) . . . . ?
C213 Si2 C201 P2 -0.4(3) . . . . ?
C212 Si2 C201 P2 -118.5(2) . . . . ?
C211 Si2 C201 P2 119.6(2) . . . . ?
C206 N2 C202 C201 177.8(3) . . . . ?
Zn1 N2 C202 C201 4.8(4) . . . . ?
C206 N2 C202 C203 -1.7(4) . . . . ?
Zn1 N2 C202 C203 -174.75(19) . . . . ?
P2 C201 C202 N2 -2.3(4) . . . . ?
Si2 C201 C202 N2 178.1(2) . . . . ?
P2 C201 C202 C203 177.1(2) . . . . ?
Si2 C201 C202 C203 -2.4(4) . . . . ?
N2 C202 C203 C204 2.0(4) . . . . ?
C201 C202 C203 C204 -177.5(3) . . . . ?
C202 C203 C204 C205 -0.9(5) . . . . ?
C203 C204 C205 C206 -0.6(5) . . . . ?
C202 N2 C206 C205 0.4(5) . . . . ?
Zn1 N2 C206 C205 173.1(3) . . . . ?
C204 C205 C206 N2 0.9(5) . . . . ?
C201 P2 C220 C225 78.7(3) . . . . ?
C230 P2 C220 C225 -157.6(3) . . . . ?
Zn1 P2 C220 C225 -35.5(3) . . . . ?
C201 P2 C220 C221 -101.9(3) . . . . ?
C230 P2 C220 C221 21.8(4) . . . . ?
Zn1 P2 C220 C221 143.9(3) . . . . ?
C225 C220 C221 C222 -1.8(5) . . . . ?
P2 C220 C221 C222 178.8(3) . . . . ?
C220 C221 C222 C223 0.4(5) . . . . ?
C221 C222 C223 C224 1.6(6) . . . . ?
C222 C223 C224 C225 -2.0(7) . . . . ?
C221 C220 C225 C224 1.4(6) . . . . ?
P2 C220 C225 C224 -179.1(3) . . . . ?
C223 C224 C225 C220 0.5(7) . . . . ?
C201 P2 C230 C235 -13.4(3) . . . . ?
C220 P2 C230 C235 -138.2(3) . . . . ?
Zn1 P2 C230 C235 95.9(3) . . . . ?
C201 P2 C230 C231 177.6(3) . . . . ?
C220 P2 C230 C231 52.7(3) . . . . ?
Zn1 P2 C230 C231 -73.2(3) . . . . ?
C235 C230 C231 C232 -2.1(5) . . . . ?
P2 C230 C231 C232 167.2(3) . . . . ?
C230 C231 C232 C233 2.2(6) . . . . ?
C231 C232 C233 C234 -0.8(6) . . . . ?
C232 C233 C234 C235 -0.6(5) . . . . ?
C233 C234 C235 C230 0.6(5) . . . . ?
C231 C230 C235 C234 0.7(5) . . . . ?
P2 C230 C235 C234 -168.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.043
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_GIM1260a_0m
_database_code_depnum_ccdc_archive 'CCDC 1418440'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H54 N2 O4 P2 Si2 Zn'
_chemical_formula_weight         714.26

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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                   9.3607(7)
_cell_length_b                   14.5830(11)
_cell_length_c                   15.9704(13)
_cell_angle_alpha                63.8570(10)
_cell_angle_beta                 81.9860(10)
_cell_angle_gamma                78.5180(10)
_cell_volume                     1914.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    129(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.822
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      129(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            23648
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.423
_diffrn_reflns_theta_max         28.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9234
_reflns_number_gt                8145
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0333P)²+0.6479P] 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         9234
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.08350(2) 0.44779(2) 0.25884(2) 0.01776(5) Uani 1 1 d . . . . .
P11 P 0.08948(3) 0.61962(2) 0.22552(2) 0.01715(7) Uani 1 1 d . . . . .
P21 P -0.09958(3) 0.35110(2) 0.27696(2) 0.01800(7) Uani 1 1 d . . . . .
Si11 Si 0.33526(5) 0.87868(3) 0.18252(3) 0.02811(9) Uani 1 1 d . . . . .
Si21 Si -0.28442(5) 0.08320(3) 0.28812(3) 0.02745(9) Uani 1 1 d . . . . .
O11 O 0.25400(11) 0.77349(7) 0.21783(7) 0.0265(2) Uani 1 1 d . . . . .
O12 O 0.41643(12) 0.67465(8) 0.32459(8) 0.0335(2) Uani 1 1 d . . . . .
O21 O -0.20227(11) 0.18657(7) 0.26123(7) 0.0257(2) Uani 1 1 d . . . . .
O22 O -0.00179(12) 0.12050(8) 0.19966(9) 0.0363(3) Uani 1 1 d . . . . .
N11 N 0.22844(12) 0.41278(8) 0.35691(8) 0.0199(2) Uani 1 1 d . . . . .
N21 N 0.20173(12) 0.36847(8) 0.18766(8) 0.0196(2) Uani 1 1 d . . . . .
C10 C 0.31191(15) 0.67897(10) 0.28351(9) 0.0231(3) Uani 1 1 d . . . . .
C11 C 0.24051(14) 0.59646(10) 0.29251(9) 0.0194(2) Uani 1 1 d . . . . .
C12 C 0.28629(13) 0.49114(10) 0.35889(8) 0.0182(2) Uani 1 1 d . . . . .
C13 C 0.38858(15) 0.46315(11) 0.42740(9) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.4241(19) 0.5164(14) 0.4318(12) 0.035(5) Uiso 1 1 d . . . . .
C14 C 0.43236(15) 0.36203(11) 0.48587(9) 0.0253(3) Uani 1 1 d . . . . .
H14 H 0.4984(18) 0.3437(12) 0.5316(11) 0.025(4) Uiso 1 1 d . . . . .
C15 C 0.37813(15) 0.28368(11) 0.47823(10) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.4104 0.2128 0.5163 0.031 Uiso 1 1 calc R U . . .
C16 C 0.27679(15) 0.31319(10) 0.41370(10) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.2380 0.2606 0.4084 0.030 Uiso 1 1 calc R U . . .
C20 C -0.05928(15) 0.18762(10) 0.22565(10) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.00232(14) 0.27016(10) 0.22553(9) 0.0200(2) Uani 1 1 d . . . . .
C22 C 0.14578(14) 0.29105(10) 0.18296(9) 0.0196(2) Uani 1 1 d . . . . .
C23 C 0.23325(15) 0.23627(11) 0.13396(10) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.1979 0.1822 0.1291 0.031 Uiso 1 1 calc R U . . .
C24 C 0.36766(16) 0.26075(12) 0.09378(11) 0.0310(3) Uani 1 1 d . . . . .
H24 H 0.4229 0.2254 0.0593 0.037 Uiso 1 1 calc R U . . .
C25 C 0.42431(16) 0.33722(12) 0.10303(10) 0.0299(3) Uani 1 1 d . . . . .
H25 H 0.5188 0.3533 0.0774 0.036 Uiso 1 1 calc R U . . .
C26 C 0.33742(15) 0.38785(11) 0.15072(10) 0.0245(3) Uani 1 1 d . . . . .
H26 H 0.3745 0.4396 0.1583 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2196(2) 0.97774(12) 0.08834(12) 0.0435(4) Uani 1 1 d . . . . .
H31A H 0.2577 1.0434 0.0623 0.065 Uiso 1 1 calc R U . . .
H31B H 0.2206 0.9550 0.0389 0.065 Uiso 1 1 calc R U . . .
H31C H 0.1192 0.9872 0.1140 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5236(2) 0.85313(16) 0.13455(15) 0.0503(5) Uani 1 1 d . . . . .
H32A H 0.5710 0.9143 0.1140 0.075 Uiso 1 1 calc R U . . .
H32B H 0.5795 0.7941 0.1830 0.075 Uiso 1 1 calc R U . . .
H32C H 0.5197 0.8374 0.0813 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3305(2) 0.91870(14) 0.27842(13) 0.0457(4) Uani 1 1 d . . . . .
H33A H 0.3784 0.9800 0.2560 0.069 Uiso 1 1 calc R U . . .
H33B H 0.2288 0.9350 0.2988 0.069 Uiso 1 1 calc R U . . .
H33C H 0.3818 0.8622 0.3311 0.069 Uiso 1 1 calc R U . . .
C34 C 0.11274(16) 0.71114(10) 0.10233(9) 0.0252(3) Uani 1 1 d . . . . .
H34 H 0.1110 0.7812 0.0996 0.030 Uiso 1 1 calc R U . . .
C35 C -0.07661(16) 0.67572(12) 0.27496(12) 0.0321(3) Uani 1 1 d . . . . .
H35 H -0.152(2) 0.6690(14) 0.2461(13) 0.039(5) Uiso 1 1 d . . . . .
C41 C -0.30182(18) 0.06270(12) 0.18337(12) 0.0353(3) Uani 1 1 d . . . . .
H41A H -0.3499 0.0021 0.2019 0.053 Uiso 1 1 calc R U . . .
H41B H -0.3602 0.1239 0.1384 0.053 Uiso 1 1 calc R U . . .
H41C H -0.2045 0.0513 0.1545 0.053 Uiso 1 1 calc R U . . .
C42 C -0.46680(19) 0.11819(14) 0.33885(13) 0.0414(4) Uani 1 1 d . . . . .
H42A H -0.5244 0.0624 0.3571 0.062 Uiso 1 1 calc R U . . .
H42B H -0.4545 0.1285 0.3939 0.062 Uiso 1 1 calc R U . . .
H42C H -0.5176 0.1822 0.2922 0.062 Uiso 1 1 calc R U . . .
C43 C -0.1832(2) -0.03309(13) 0.37825(13) 0.0464(4) Uani 1 1 d . . . . .
H43A H -0.2310 -0.0931 0.3938 0.070 Uiso 1 1 calc R U . . .
H43B H -0.0826 -0.0456 0.3542 0.070 Uiso 1 1 calc R U . . .
H43C H -0.1825 -0.0221 0.4344 0.070 Uiso 1 1 calc R U . . .
C44 C -0.26409(15) 0.42223(11) 0.21005(11) 0.0274(3) Uani 1 1 d . . . . .
H44 H -0.3352 0.3729 0.2276 0.033 Uiso 1 1 calc R U . . .
C45 C -0.16979(16) 0.27505(12) 0.39825(10) 0.0296(3) Uani 1 1 d . . . . .
H45 H -0.2696 0.2621 0.3955 0.036 Uiso 1 1 calc R U . . .
C51 C 0.2588(2) 0.68074(13) 0.05881(11) 0.0394(4) Uani 1 1 d . . . . .
H51A H 0.3379 0.6777 0.0946 0.059 Uiso 1 1 calc R U . . .
H51B H 0.2618 0.6128 0.0597 0.059 Uiso 1 1 calc R U . . .
H51C H 0.2707 0.7322 -0.0059 0.059 Uiso 1 1 calc R U . . .
C52 C -0.0140(2) 0.71683(14) 0.04865(13) 0.0469(5) Uani 1 1 d . . . . .
H52A H -0.1064 0.7365 0.0782 0.070 Uiso 1 1 calc R U . . .
H52B H -0.0039 0.7685 -0.0161 0.070 Uiso 1 1 calc R U . . .
H52C H -0.0129 0.6491 0.0494 0.070 Uiso 1 1 calc R U . . .
C53 C -0.0892(2) 0.78997(15) 0.25174(18) 0.0580(6) Uani 1 1 d . . . . .
H53A H -0.0824 0.8300 0.1838 0.087 Uiso 1 1 calc R U . . .
H53B H -0.1834 0.8131 0.2773 0.087 Uiso 1 1 calc R U . . .
H53C H -0.0099 0.8004 0.2792 0.087 Uiso 1 1 calc R U . . .
C54 C -0.0866(3) 0.61018(18) 0.38029(15) 0.0616(6) Uani 1 1 d . . . . .
H54A H -0.0782 0.5372 0.3930 0.092 Uiso 1 1 calc R U . . .
H54B H -0.0073 0.6193 0.4087 0.092 Uiso 1 1 calc R U . . .
H54C H -0.1808 0.6320 0.4068 0.092 Uiso 1 1 calc R U . . .
C61 C -0.2250(2) 0.45955(16) 0.10638(13) 0.0536(5) Uani 1 1 d . . . . .
H61A H -0.1773 0.4008 0.0931 0.080 Uiso 1 1 calc R U . . .
H61B H -0.3139 0.4918 0.0720 0.080 Uiso 1 1 calc R U . . .
H61C H -0.1583 0.5103 0.0869 0.080 Uiso 1 1 calc R U . . .
C62 C -0.33831(19) 0.51220(14) 0.23246(14) 0.0449(4) Uani 1 1 d . . . . .
H62A H -0.3629 0.4868 0.2998 0.067 Uiso 1 1 calc R U . . .
H62B H -0.2721 0.5631 0.2135 0.067 Uiso 1 1 calc R U . . .
H62C H -0.4277 0.5447 0.1986 0.067 Uiso 1 1 calc R U . . .
C63 C -0.0738(2) 0.17085(14) 0.44591(11) 0.0427(4) Uani 1 1 d . . . . .
H63A H -0.0659 0.1316 0.4085 0.064 Uiso 1 1 calc R U . . .
H63B H 0.0236 0.1819 0.4516 0.064 Uiso 1 1 calc R U . . .
H63C H -0.1175 0.1320 0.5082 0.064 Uiso 1 1 calc R U . . .
C64 C -0.1823(2) 0.33649(16) 0.45670(12) 0.0445(4) Uani 1 1 d . . . . .
H64A H -0.2440 0.4035 0.4260 0.067 Uiso 1 1 calc R U . . .
H64B H -0.2260 0.2977 0.5190 0.067 Uiso 1 1 calc R U . . .
H64C H -0.0849 0.3476 0.4624 0.067 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
Zn1 N21 2.0380(11) . ?
Zn1 N11 2.0411(11) . ?
Zn1 P11 2.3319(4) . ?
Zn1 P21 2.3394(4) . ?
P11 C11 1.7806(13) . ?
P11 C34 1.8389(14) . ?
P11 C35 1.8522(15) . ?
P21 C21 1.7791(13) . ?
P21 C44 1.8535(14) . ?
P21 C45 1.8590(14) . ?
Si11 O11 1.6831(10) . ?
Si11 C31 1.8543(18) . ?
Si11 C33 1.8564(17) . ?
Si11 C32 1.8568(19) . ?
Si21 O21 1.6874(10) . ?
Si21 C43 1.8533(17) . ?
Si21 C41 1.8576(17) . ?
Si21 C42 1.8610(18) . ?
O11 C10 1.3715(17) . ?
O12 C10 1.2287(17) . ?
O21 C20 1.3795(17) . ?
O22 C20 1.2273(17) . ?
N11 C16 1.3523(17) . ?
N11 C12 1.3723(16) . ?
N21 C26 1.3521(17) . ?
N21 C22 1.3696(16) . ?
C10 C11 1.4338(17) . ?
C11 C12 1.4479(18) . ?
C12 C13 1.4226(18) . ?
C13 C14 1.366(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.3661(19) . ?
C20 C21 1.4337(18) . ?
C21 C22 1.4436(18) . ?
C22 C23 1.4258(18) . ?
C23 C24 1.369(2) . ?
C24 C25 1.396(2) . ?
C25 C26 1.368(2) . ?
C34 C51 1.521(2) . ?
C34 C52 1.527(2) . ?
C35 C53 1.522(2) . ?
C35 C54 1.525(3) . ?
C44 C61 1.512(2) . ?
C44 C62 1.521(2) . ?
C45 C63 1.524(2) . ?
C45 C64 1.534(2) . ?

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 Zn1 N11 98.70(4) . . ?
N21 Zn1 P11 125.61(3) . . ?
N11 Zn1 P11 85.24(3) . . ?
N21 Zn1 P21 85.62(3) . . ?
N11 Zn1 P21 124.67(3) . . ?
P11 Zn1 P21 135.251(13) . . ?
C11 P11 C34 113.78(6) . . ?
C11 P11 C35 109.54(7) . . ?
C34 P11 C35 106.58(7) . . ?
C11 P11 Zn1 97.32(4) . . ?
C34 P11 Zn1 117.96(5) . . ?
C35 P11 Zn1 111.42(5) . . ?
C21 P21 C44 108.42(6) . . ?
C21 P21 C45 111.99(7) . . ?
C44 P21 C45 105.39(7) . . ?
C21 P21 Zn1 97.20(4) . . ?
C44 P21 Zn1 116.50(5) . . ?
C45 P21 Zn1 117.07(5) . . ?
O11 Si11 C31 102.56(7) . . ?
O11 Si11 C33 111.18(7) . . ?
C31 Si11 C33 110.14(9) . . ?
O11 Si11 C32 109.40(7) . . ?
C31 Si11 C32 110.44(9) . . ?
C33 Si11 C32 112.67(10) . . ?
O21 Si21 C43 109.55(7) . . ?
O21 Si21 C41 112.04(6) . . ?
C43 Si21 C41 111.29(8) . . ?
O21 Si21 C42 102.78(7) . . ?
C43 Si21 C42 109.68(9) . . ?
C41 Si21 C42 111.16(8) . . ?
C10 O11 Si11 121.81(9) . . ?
C20 O21 Si21 120.43(9) . . ?
C16 N11 C12 120.16(11) . . ?
C16 N11 Zn1 120.53(9) . . ?
C12 N11 Zn1 119.05(8) . . ?
C26 N21 C22 120.54(11) . . ?
C26 N21 Zn1 120.20(9) . . ?
C22 N21 Zn1 119.13(9) . . ?
O12 C10 O11 118.16(12) . . ?
O12 C10 C11 128.76(13) . . ?
O11 C10 C11 113.06(11) . . ?
C10 C11 C12 120.91(11) . . ?
C10 C11 P11 121.61(10) . . ?
C12 C11 P11 117.45(9) . . ?
N11 C12 C13 117.21(11) . . ?
N11 C12 C11 119.01(11) . . ?
C13 C12 C11 123.78(11) . . ?
C14 C13 C12 121.30(12) . . ?
C13 C14 C15 120.04(13) . . ?
C16 C15 C14 117.22(13) . . ?
N11 C16 C15 123.88(13) . . ?
O22 C20 O21 118.36(12) . . ?
O22 C20 C21 128.84(13) . . ?
O21 C20 C21 112.80(11) . . ?
C20 C21 C22 121.56(12) . . ?
C20 C21 P21 120.04(10) . . ?
C22 C21 P21 118.39(9) . . ?
N21 C22 C23 117.29(12) . . ?
N21 C22 C21 119.25(11) . . ?
C23 C22 C21 123.44(12) . . ?
C24 C23 C22 120.73(13) . . ?
C23 C24 C25 120.64(13) . . ?
C26 C25 C24 116.90(13) . . ?
N21 C26 C25 123.78(13) . . ?
C51 C34 C52 111.24(14) . . ?
C51 C34 P11 110.88(10) . . ?
C52 C34 P11 109.80(11) . . ?
C53 C35 C54 111.35(16) . . ?
C53 C35 P11 115.92(12) . . ?
C54 C35 P11 107.96(12) . . ?
C61 C44 C62 110.48(14) . . ?
C61 C44 P21 110.17(11) . . ?
C62 C44 P21 112.42(11) . . ?
C63 C45 C64 109.50(14) . . ?
C63 C45 P21 112.27(11) . . ?
C64 C45 P21 110.35(11) . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
