#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012091
loop_
_publ_author_name
'Hill, Michael S.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Synthesis of C2 and Cs symmetric zinc complexes supported by
 bis(phosphinimino)methyl ligands and their use in ring opening
 polymerisation catalysis
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4694
_journal_paper_doi               10.1039/b207358g
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C79 H74 N2 O2 P2 Si2 Zn1).2(C7 H8)'
_chemical_formula_sum            'C93 H90 N2 O2 P2 Si2 Zn'
_chemical_formula_weight         1451.16
_chemical_name_common            '[Zn(OSiPh3)2(MesNPPh2CH2PPh2NMes)].2(toluene)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-01-08T09:58:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.2890
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7106(3)
_cell_length_b                   21.5304(4)
_cell_length_c                   29.7106(8)
_cell_measurement_reflns_used    22185
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     7973.4(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33679
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10993
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0659P)²+11.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                7871
_reflns_number_total             10993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207358g.txt
_cod_data_source_block           msh9-(dec1601)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012091
loop_
_symmetry_equiv_pos_as_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'
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
Zn Zn 0.40248(4) 0.33198(2) 0.332968(16) 0.02225(16) Uani 1 1 d . A 1
P1 P 0.16162(9) 0.28327(5) 0.32634(4) 0.0254(3) Uani 1 1 d . A 1
P2 P 0.21758(9) 0.42012(5) 0.36602(4) 0.0244(3) Uani 1 1 d . A 1
Si1 Si 0.49929(10) 0.34611(5) 0.23311(4) 0.0273(3) Uani 1 1 d . A 1
Si2 Si 0.61701(10) 0.29533(5) 0.41938(4) 0.0268(3) Uani 1 1 d . A 1
O1 O 0.4425(2) 0.34870(13) 0.27601(10) 0.0306(7) Uani 1 1 d . A 1
O2 O 0.5113(2) 0.30699(13) 0.38234(10) 0.0319(7) Uani 1 1 d . A 1
N1 N 0.2848(3) 0.26537(15) 0.33158(12) 0.0237(8) Uani 1 1 d . A 1
N2 N 0.3226(3) 0.41300(15) 0.34468(12) 0.0245(8) Uani 1 1 d . A 1
C1 C 0.1473(4) 0.3466(2) 0.36502(17) 0.0264(11) Uani 1 1 d . A 1
H1A H 0.079(4) 0.360(2) 0.3635(15) 0.036(13) Uiso 1 1 d . B 1
H1B H 0.172(3) 0.3310(18) 0.3950(15) 0.023(11) Uiso 1 1 d . C 1
C2 C 0.0794(3) 0.22165(19) 0.34188(15) 0.0268(10) Uani 1 1 d . A 1
C3 C 0.0163(4) 0.2278(2) 0.37476(17) 0.0403(13) Uani 1 1 d . A 1
H3 H 0.0136 0.2665 0.39 0.048 Uiso 1 1 calc R A 1
C4 C -0.0432(4) 0.1776(2) 0.38552(19) 0.0492(14) Uani 1 1 d . A 1
H4 H -0.0865 0.1819 0.408 0.059 Uiso 1 1 calc R A 1
C5 C -0.0391(4) 0.1217(2) 0.36356(18) 0.0447(13) Uani 1 1 d . A 1
H5 H -0.0789 0.0873 0.3713 0.054 Uiso 1 1 calc R A 1
C6 C 0.0226(4) 0.1151(2) 0.33031(18) 0.0419(13) Uani 1 1 d . A 1
H6 H 0.0246 0.0766 0.3149 0.05 Uiso 1 1 calc R A 1
C7 C 0.0813(4) 0.1649(2) 0.31966(16) 0.0342(11) Uani 1 1 d . A 1
H7 H 0.1237 0.1605 0.2968 0.041 Uiso 1 1 calc R A 1
C8 C 0.0951(3) 0.30648(19) 0.26946(15) 0.0284(11) Uani 1 1 d . A 1
C9 C 0.1544(4) 0.3236(2) 0.23650(15) 0.0321(11) Uani 1 1 d . A 1
H9 H 0.2305 0.3221 0.2437 0.039 Uiso 1 1 calc R A 1
C10 C 0.1027(4) 0.3426(2) 0.19360(18) 0.0460(14) Uani 1 1 d . A 1
H10 H 0.1434 0.3544 0.1714 0.055 Uiso 1 1 calc R A 1
C11 C -0.0073(5) 0.3446(3) 0.18281(19) 0.0553(16) Uani 1 1 d . A 1
H11 H -0.0424 0.3577 0.1531 0.066 Uiso 1 1 calc R A 1
C12 C -0.0668(4) 0.3275(3) 0.2149(2) 0.0549(16) Uani 1 1 d . A 1
H12 H -0.1429 0.3294 0.2073 0.066 Uiso 1 1 calc R A 1
C13 C -0.0166(4) 0.3076(2) 0.25823(18) 0.0427(13) Uani 1 1 d . A 1
H13 H -0.0579 0.2948 0.28 0.051 Uiso 1 1 calc R A 1
C14 C 0.1248(4) 0.4779(2) 0.33799(15) 0.0282(11) Uani 1 1 d . A 1
C15 C 0.1486(4) 0.5412(2) 0.34606(17) 0.0376(12) Uani 1 1 d . A 1
H15 H 0.213 0.5532 0.3661 0.045 Uiso 1 1 calc R A 1
C16 C 0.0780(5) 0.5856(2) 0.32473(19) 0.0509(15) Uani 1 1 d . A 1
H16 H 0.0932 0.6283 0.331 0.061 Uiso 1 1 calc R A 1
C17 C -0.0139(5) 0.5690(3) 0.2946(2) 0.0622(17) Uani 1 1 d . A 1
H17 H -0.0616 0.6001 0.2799 0.075 Uiso 1 1 calc R A 1
C18 C -0.0368(4) 0.5074(3) 0.2857(2) 0.0585(16) Uani 1 1 d . A 1
H18 H -0.1002 0.4959 0.2647 0.07 Uiso 1 1 calc R A 1
C19 C 0.0321(4) 0.4619(2) 0.30735(17) 0.0408(13) Uani 1 1 d . A 1
H19 H 0.0157 0.4194 0.3011 0.049 Uiso 1 1 calc R A 1
C20 C 0.2360(3) 0.4375(2) 0.42708(14) 0.0268(10) Uani 1 1 d . A 1
C21 C 0.1743(4) 0.4804(2) 0.44545(16) 0.0338(11) Uani 1 1 d . A 1
H21 H 0.1234 0.5053 0.4256 0.041 Uiso 1 1 calc R A 1
C22 C 0.1869(4) 0.4869(2) 0.49280(18) 0.0456(14) Uani 1 1 d . A 1
H22 H 0.1441 0.516 0.5052 0.055 Uiso 1 1 calc R A 1
C23 C 0.2604(5) 0.4518(3) 0.52140(18) 0.0534(15) Uani 1 1 d . A 1
H23 H 0.2686 0.4567 0.5537 0.064 Uiso 1 1 calc R A 1
C24 C 0.3237(4) 0.4089(3) 0.50387(18) 0.0525(15) Uani 1 1 d . A 1
H24 H 0.3748 0.3845 0.524 0.063 Uiso 1 1 calc R A 1
C25 C 0.3113(4) 0.4020(2) 0.45680(16) 0.0380(12) Uani 1 1 d . A 1
H25 H 0.3544 0.3729 0.4446 0.046 Uiso 1 1 calc R A 1
C26 C 0.3212(3) 0.20224(19) 0.34015(15) 0.0255(10) Uani 1 1 d . A 1
C27 C 0.3357(4) 0.1767(2) 0.38441(15) 0.0310(11) Uani 1 1 d . A 1
C28 C 0.3686(4) 0.1151(2) 0.39072(18) 0.0388(13) Uani 1 1 d . A 1
H28 H 0.3764 0.0974 0.4205 0.047 Uiso 1 1 calc R A 1
C29 C 0.3905(4) 0.0787(2) 0.35518(18) 0.0408(13) Uani 1 1 d . A 1
C30 C 0.3796(4) 0.1056(2) 0.31202(18) 0.0377(12) Uani 1 1 d . A 1
H30 H 0.3957 0.0815 0.2874 0.045 Uiso 1 1 calc R A 1
C31 C 0.3457(4) 0.1668(2) 0.30383(16) 0.0314(11) Uani 1 1 d . A 1
C32 C 0.3154(4) 0.2146(2) 0.42422(16) 0.0394(12) Uani 1 1 d . A 1
H32A H 0.2381 0.2208 0.4215 0.059 Uiso 1 1 calc R A 1
H32B H 0.3509 0.255 0.4242 0.059 Uiso 1 1 calc R A 1
H32C H 0.3441 0.1928 0.453 0.059 Uiso 1 1 calc R A 1
C33 C 0.4267(5) 0.0120(2) 0.3635(2) 0.0603(17) Uani 1 1 d . A 1
H33A H 0.4796 0.0093 0.3922 0.09 Uiso 1 1 calc R A 1
H33B H 0.4591 -0.0023 0.338 0.09 Uiso 1 1 calc R A 1
H33C H 0.3648 -0.0142 0.3656 0.09 Uiso 1 1 calc R A 1
C34 C 0.3318(4) 0.1931(2) 0.25635(16) 0.0398(12) Uani 1 1 d . A 1
H34A H 0.357 0.1629 0.2362 0.06 Uiso 1 1 calc R A 1
H34B H 0.3737 0.2315 0.2571 0.06 Uiso 1 1 calc R A 1
H34C H 0.2558 0.2022 0.2447 0.06 Uiso 1 1 calc R A 1
C35 C 0.3734(3) 0.47099(18) 0.33544(15) 0.0244(10) Uani 1 1 d . A 1
C36 C 0.4557(3) 0.49754(19) 0.36833(14) 0.0250(10) Uani 1 1 d . A 1
C37 C 0.4982(4) 0.5549(2) 0.35874(16) 0.0312(11) Uani 1 1 d . A 1
H37 H 0.5549 0.5725 0.3806 0.037 Uiso 1 1 calc R A 1
C38 C 0.4601(4) 0.5869(2) 0.31827(16) 0.0323(11) Uani 1 1 d . A 1
C39 C 0.3831(3) 0.5584(2) 0.28546(15) 0.0301(11) Uani 1 1 d . A 1
H39 H 0.3582 0.5791 0.2572 0.036 Uiso 1 1 calc R A 1
C40 C 0.3407(3) 0.50042(19) 0.29238(15) 0.0250(10) Uani 1 1 d . A 1
C41 C 0.5014(4) 0.4661(2) 0.41303(16) 0.0354(12) Uani 1 1 d . A 1
H41A H 0.579 0.4733 0.4208 0.053 Uiso 1 1 calc R A 1
H41B H 0.4873 0.4214 0.4102 0.053 Uiso 1 1 calc R A 1
H41C H 0.4676 0.4832 0.4373 0.053 Uiso 1 1 calc R A 1
C42 C 0.5028(4) 0.6511(2) 0.31034(18) 0.0433(13) Uani 1 1 d . A 1
H42A H 0.5244 0.6522 0.2805 0.065 Uiso 1 1 calc R A 1
H42B H 0.5649 0.6605 0.3346 0.065 Uiso 1 1 calc R A 1
H42C H 0.4466 0.6821 0.3109 0.065 Uiso 1 1 calc R A 1
C43 C 0.2653(4) 0.4697(2) 0.25364(15) 0.0317(11) Uani 1 1 d . A 1
H43A H 0.1934 0.4678 0.2609 0.048 Uiso 1 1 calc R A 1
H43B H 0.2906 0.4275 0.2493 0.048 Uiso 1 1 calc R A 1
H43C H 0.2627 0.4937 0.2254 0.048 Uiso 1 1 calc R A 1
C44 C 0.5816(4) 0.4176(2) 0.22749(15) 0.0301(11) Uani 1 1 d . A 1
C45 C 0.6354(4) 0.4237(2) 0.19114(17) 0.0410(13) Uani 1 1 d . A 1
H45 H 0.6303 0.3911 0.1692 0.049 Uiso 1 1 calc R A 1
C46 C 0.6959(4) 0.4756(2) 0.18606(19) 0.0456(14) Uani 1 1 d . A 1
H46 H 0.7313 0.4784 0.1608 0.055 Uiso 1 1 calc R A 1
C47 C 0.7052(4) 0.5235(2) 0.21744(18) 0.0398(13) Uani 1 1 d . A 1
H47 H 0.7463 0.5593 0.2138 0.048 Uiso 1 1 calc R A 1
C48 C 0.6540(4) 0.5186(2) 0.25415(18) 0.0381(12) Uani 1 1 d . A 1
H48 H 0.6605 0.551 0.2763 0.046 Uiso 1 1 calc R A 1
C49 C 0.5930(4) 0.4663(2) 0.25874(16) 0.0325(11) Uani 1 1 d . A 1
H49 H 0.5579 0.4638 0.2841 0.039 Uiso 1 1 calc R A 1
C50 C 0.5963(4) 0.2793(2) 0.23686(16) 0.0324(11) Uani 1 1 d . A 1
C51 C 0.6307(4) 0.2530(2) 0.19948(19) 0.0462(13) Uani 1 1 d . A 1
H51 H 0.5984 0.2654 0.1692 0.055 Uiso 1 1 calc R A 1
C52 C 0.7128(5) 0.2084(3) 0.2061(2) 0.0612(17) Uani 1 1 d . A 1
H52 H 0.7357 0.191 0.1802 0.073 Uiso 1 1 calc R A 1
C53 C 0.7601(5) 0.1897(3) 0.2490(3) 0.0608(17) Uani 1 1 d . A 1
H53 H 0.8164 0.16 0.2531 0.073 Uiso 1 1 calc R A 1
C54 C 0.7265(5) 0.2139(3) 0.2864(2) 0.0588(16) Uani 1 1 d . A 1
H54 H 0.7587 0.2007 0.3164 0.071 Uiso 1 1 calc R A 1
C55 C 0.6445(4) 0.2581(2) 0.28010(19) 0.0466(14) Uani 1 1 d . A 1
H55 H 0.6211 0.2742 0.3062 0.056 Uiso 1 1 calc R A 1
C56 C 0.4029(4) 0.3405(2) 0.17608(15) 0.0340(12) Uani 1 1 d . A 1
C57 C 0.3653(4) 0.3930(2) 0.15067(17) 0.0420(13) Uani 1 1 d . A 1
H57 H 0.3888 0.4328 0.1624 0.05 Uiso 1 1 calc R A 1
C58 C 0.2940(5) 0.3890(3) 0.10833(19) 0.0567(16) Uani 1 1 d . A 1
H58 H 0.2702 0.4256 0.0915 0.068 Uiso 1 1 calc R A 1
C59 C 0.2592(5) 0.3319(3) 0.0916(2) 0.0632(17) Uani 1 1 d . A 1
H59 H 0.2107 0.3288 0.063 0.076 Uiso 1 1 calc R A 1
C60 C 0.2932(5) 0.2790(3) 0.1157(2) 0.0626(17) Uani 1 1 d . A 1
H60 H 0.2682 0.2395 0.104 0.075 Uiso 1 1 calc R A 1
C61 C 0.3644(4) 0.2839(2) 0.15715(17) 0.0477(14) Uani 1 1 d . A 1
H61 H 0.3881 0.2469 0.1734 0.057 Uiso 1 1 calc R A 1
C62 C 0.6646(3) 0.2120(2) 0.42085(15) 0.0282(11) Uani 1 1 d . A 1
C63 C 0.7405(4) 0.1889(2) 0.45759(17) 0.0370(12) Uani 1 1 d . A 1
H63 H 0.7659 0.215 0.4832 0.044 Uiso 1 1 calc R A 1
C64 C 0.7797(4) 0.1283(2) 0.45765(19) 0.0452(14) Uani 1 1 d . A 1
H64 H 0.8318 0.1137 0.4828 0.054 Uiso 1 1 calc R A 1
C65 C 0.7424(5) 0.0899(2) 0.4209(2) 0.0513(15) Uani 1 1 d . A 1
H65 H 0.7689 0.0487 0.4206 0.062 Uiso 1 1 calc R A 1
C66 C 0.6673(4) 0.1111(2) 0.3849(2) 0.0474(14) Uani 1 1 d . A 1
H66 H 0.642 0.0844 0.3597 0.057 Uiso 1 1 calc R A 1
C67 C 0.6276(4) 0.1710(2) 0.38485(17) 0.0369(12) Uani 1 1 d . A 1
H67 H 0.574 0.1844 0.3598 0.044 Uiso 1 1 calc R A 1
C68 C 0.7308(3) 0.3467(2) 0.40898(15) 0.0300(11) Uani 1 1 d . A 1
C69 C 0.7147(4) 0.3882(2) 0.37242(18) 0.0464(14) Uani 1 1 d . A 1
H69 H 0.6472 0.389 0.3519 0.056 Uiso 1 1 calc R A 1
C70 C 0.7954(5) 0.4288(3) 0.3652(2) 0.0591(16) Uani 1 1 d . A 1
H70 H 0.7831 0.4566 0.3399 0.071 Uiso 1 1 calc R A 1
C71 C 0.8934(4) 0.4280(3) 0.3951(2) 0.0511(15) Uani 1 1 d . A 1
H71 H 0.9481 0.4563 0.391 0.061 Uiso 1 1 calc R A 1
C72 C 0.9112(4) 0.3867(2) 0.43045(19) 0.0451(13) Uani 1 1 d . A 1
H72 H 0.9793 0.3853 0.4505 0.054 Uiso 1 1 calc R A 1
C73 C 0.8312(4) 0.3468(2) 0.43735(18) 0.0406(13) Uani 1 1 d . A 1
H73 H 0.8452 0.3185 0.4623 0.049 Uiso 1 1 calc R A 1
C74 C 0.6021(4) 0.3117(2) 0.48010(15) 0.0302(11) Uani 1 1 d . A 1
C75 C 0.6351(4) 0.3672(2) 0.50332(16) 0.0398(12) Uani 1 1 d . A 1
H75 H 0.6665 0.3987 0.4879 0.048 Uiso 1 1 calc R A 1
C76 C 0.6234(4) 0.3774(3) 0.54806(18) 0.0494(15) Uani 1 1 d . A 1
H76 H 0.6459 0.4157 0.5627 0.059 Uiso 1 1 calc R A 1
C77 C 0.5792(5) 0.3323(3) 0.57144(19) 0.0527(15) Uani 1 1 d . A 1
H77 H 0.573 0.3389 0.6024 0.063 Uiso 1 1 calc R A 1
C78 C 0.5441(4) 0.2775(3) 0.54981(18) 0.0511(15) Uani 1 1 d . A 1
H78 H 0.5121 0.2466 0.5656 0.061 Uiso 1 1 calc R A 1
C79 C 0.5556(4) 0.2675(2) 0.50482(16) 0.0386(12) Uani 1 1 d . A 1
H79 H 0.5312 0.2294 0.4903 0.046 Uiso 1 1 calc R A 1
C80 C 0.0701(10) 0.0265(6) 0.4789(4) 0.141(4) Uiso 1 1 d . D 2
C81 C 0.0689(11) 0.0462(6) 0.5238(5) 0.176(5) Uiso 1 1 d . . 2
C82 C 0.0072(11) -0.0162(6) 0.4547(4) 0.152(4) Uiso 1 1 d . . 2
C83 C 0.151(2) 0.0515(13) 0.4516(9) 0.177(10) Uiso 0.5 1 d P D 2
C84 C 0.3838(14) 0.0299(8) 0.5195(6) 0.106(5) Uiso 0.5 1 d P . 2
C85 C 0.4591(8) 0.0889(4) 0.5282(3) 0.113(3) Uiso 1 1 d . . 2
C86 C 0.5519(11) 0.0755(6) 0.5082(4) 0.070(4) Uiso 0.5 1 d P . 2
C87 C 0.5793(6) 0.0223(4) 0.4932(3) 0.089(2) Uiso 1 1 d . . 2
C88 C 0.5065(12) -0.0321(7) 0.4867(5) 0.079(4) Uiso 0.5 1 d P . 2
C89 C 0.1791(12) 0.3118(7) 0.5764(4) 0.205(6) Uiso 1 1 d D E 2
C90 C 0.2423(16) 0.2639(11) 0.5617(7) 0.205(12) Uiso 0.5 1 d PD E 2
C91 C 0.188(2) 0.2162(11) 0.5349(8) 0.437(17) Uiso 1 1 d D E 2
C92 C 0.073(2) 0.2128(12) 0.5239(10) 0.267(17) Uiso 0.5 1 d PD E 2
C93 C 0.0164(13) 0.2542(7) 0.5494(6) 0.226(7) Uiso 1 1 d D E 2
C94 C 0.0668(10) 0.3125(6) 0.5596(5) 0.082(4) Uiso 0.5 1 d PD E 2
C95 C 0.0039(13) 0.3640(7) 0.5712(5) 0.199(6) Uiso 1 1 d D E 2
C96 C -0.0447(15) 0.3058(10) 0.5579(11) 0.237(14) Uiso 0.5 1 d PD E 2
C97 C 0.1154(16) 0.3627(10) 0.5884(10) 0.250(15) Uiso 0.5 1 d PD E 2
C98 C 0.1274(13) 0.2652(11) 0.5461(13) 0.74(10) Uiso 0.5 1 d PD E 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'
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
O2 Zn O1 117.68(13) . . ?
O2 Zn N1 103.60(13) . . ?
O1 Zn N1 115.71(13) . . ?
O2 Zn N2 114.60(13) . . ?
O1 Zn N2 102.42(13) . . ?
N1 Zn N2 102.13(13) . . ?
N1 P1 C2 113.89(19) . . ?
N1 P1 C8 115.5(2) . . ?
C2 P1 C8 104.8(2) . . ?
N1 P1 C1 109.8(2) . . ?
C2 P1 C1 104.8(2) . . ?
C8 P1 C1 107.3(2) . . ?
N2 P2 C14 113.96(19) . . ?
N2 P2 C1 111.0(2) . . ?
C14 P2 C1 108.6(2) . . ?
N2 P2 C20 117.48(19) . . ?
C14 P2 C20 105.3(2) . . ?
C1 P2 C20 99.3(2) . . ?
O1 Si1 C50 112.04(18) . . ?
O1 Si1 C44 112.97(19) . . ?
C50 Si1 C44 105.1(2) . . ?
O1 Si1 C56 113.95(19) . . ?
C50 Si1 C56 107.8(2) . . ?
C44 Si1 C56 104.3(2) . . ?
O2 Si2 C74 113.92(19) . . ?
O2 Si2 C62 113.02(18) . . ?
C74 Si2 C62 104.3(2) . . ?
O2 Si2 C68 111.47(18) . . ?
C74 Si2 C68 105.7(2) . . ?
C62 Si2 C68 107.8(2) . . ?
Si1 O1 Zn 163.03(19) . . ?
Si2 O2 Zn 168.5(2) . . ?
C26 N1 P1 121.4(3) . . ?
C26 N1 Zn 116.4(3) . . ?
P1 N1 Zn 121.92(18) . . ?
C35 N2 P2 115.4(3) . . ?
C35 N2 Zn 116.0(2) . . ?
P2 N2 Zn 128.39(19) . . ?
P2 C1 P1 123.7(3) . . ?
C3 C2 C7 119.0(4) . . ?
C3 C2 P1 123.6(3) . . ?
C7 C2 P1 117.4(3) . . ?
C2 C3 C4 120.1(5) . . ?
C5 C4 C3 120.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
C7 C6 C5 119.5(5) . . ?
C6 C7 C2 120.9(5) . . ?
C13 C8 C9 119.4(4) . . ?
C13 C8 P1 119.8(4) . . ?
C9 C8 P1 120.8(3) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 120.3(5) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C13 120.6(5) . . ?
C12 C13 C8 119.3(5) . . ?
C19 C14 C15 118.7(4) . . ?
C19 C14 P2 121.8(3) . . ?
C15 C14 P2 119.4(4) . . ?
C16 C15 C14 119.7(5) . . ?
C17 C16 C15 120.9(5) . . ?
C18 C17 C16 119.8(5) . . ?
C17 C18 C19 120.2(6) . . ?
C14 C19 C18 120.6(5) . . ?
C21 C20 C25 119.0(4) . . ?
C21 C20 P2 123.7(3) . . ?
C25 C20 P2 117.1(3) . . ?
C20 C21 C22 120.1(5) . . ?
C23 C22 C21 120.3(5) . . ?
C22 C23 C24 120.7(5) . . ?
C25 C24 C23 119.3(5) . . ?
C24 C25 C20 120.6(5) . . ?
C27 C26 C31 119.9(4) . . ?
C27 C26 N1 120.9(4) . . ?
C31 C26 N1 119.2(4) . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 C32 120.4(4) . . ?
C26 C27 C32 120.9(4) . . ?
C29 C28 C27 122.4(4) . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 C33 120.8(5) . . ?
C30 C29 C33 121.2(5) . . ?
C29 C30 C31 121.8(5) . . ?
C30 C31 C26 119.1(4) . . ?
C30 C31 C34 119.8(4) . . ?
C26 C31 C34 121.0(4) . . ?
C36 C35 C40 119.5(4) . . ?
C36 C35 N2 121.0(4) . . ?
C40 C35 N2 119.5(4) . . ?
C37 C36 C35 118.8(4) . . ?
C37 C36 C41 118.7(4) . . ?
C35 C36 C41 122.5(4) . . ?
C38 C37 C36 122.1(4) . . ?
C39 C38 C37 117.9(4) . . ?
C39 C38 C42 121.4(4) . . ?
C37 C38 C42 120.7(4) . . ?
C38 C39 C40 122.4(4) . . ?
C39 C40 C35 118.8(4) . . ?
C39 C40 C43 119.4(4) . . ?
C35 C40 C43 121.8(4) . . ?
C49 C44 C45 116.4(4) . . ?
C49 C44 Si1 123.0(4) . . ?
C45 C44 Si1 120.6(3) . . ?
C46 C45 C44 121.9(5) . . ?
C47 C46 C45 120.4(5) . . ?
C46 C47 C48 119.1(4) . . ?
C47 C48 C49 119.9(5) . . ?
C48 C49 C44 122.3(5) . . ?
C55 C50 C51 117.0(4) . . ?
C55 C50 Si1 118.1(4) . . ?
C51 C50 Si1 124.6(4) . . ?
C50 C51 C52 120.6(5) . . ?
C53 C52 C51 120.8(5) . . ?
C52 C53 C54 119.9(5) . . ?
C53 C54 C55 119.6(6) . . ?
C50 C55 C54 122.0(5) . . ?
C61 C56 C57 115.9(4) . . ?
C61 C56 Si1 122.3(4) . . ?
C57 C56 Si1 121.8(4) . . ?
C56 C57 C58 122.1(5) . . ?
C59 C58 C57 119.1(6) . . ?
C60 C59 C58 120.8(5) . . ?
C59 C60 C61 119.1(6) . . ?
C60 C61 C56 123.0(5) . . ?
C67 C62 C63 116.7(4) . . ?
C67 C62 Si2 121.6(3) . . ?
C63 C62 Si2 121.6(4) . . ?
C64 C63 C62 121.7(5) . . ?
C65 C64 C63 119.4(5) . . ?
C66 C65 C64 120.1(5) . . ?
C65 C66 C67 120.7(5) . . ?
C66 C67 C62 121.3(5) . . ?
C73 C68 C69 116.8(4) . . ?
C73 C68 Si2 123.0(4) . . ?
C69 C68 Si2 120.2(3) . . ?
C68 C69 C70 121.5(5) . . ?
C71 C70 C69 119.5(5) . . ?
C72 C71 C70 119.7(5) . . ?
C71 C72 C73 120.4(5) . . ?
C72 C73 C68 122.0(5) . . ?
C79 C74 C75 115.9(4) . . ?
C79 C74 Si2 120.4(4) . . ?
C75 C74 Si2 123.6(4) . . ?
C76 C75 C74 122.0(5) . . ?
C77 C76 C75 120.2(5) . . ?
C78 C77 C76 119.8(5) . . ?
C77 C78 C79 119.8(5) . . ?
C78 C79 C74 122.2(5) . . ?
C82 C80 C81 127.2(12) . . ?
C82 C80 C83 110.6(15) . . ?
C81 C80 C83 122.1(16) . . ?
C80 C81 C82 115.2(12) . 3_556 ?
C80 C82 C81 117.6(12) . 3_556 ?
C87 C84 C88 65.2(10) 3_656 3_656 ?
C87 C84 C85 120.1(14) 3_656 . ?
C88 C84 C85 55.0(9) 3_656 . ?
C88 C85 C86 50.7(8) 3_656 . ?
C88 C85 C84 57.5(9) 3_656 . ?
C86 C85 C84 106.7(10) . . ?
C88 C86 C87 65.1(10) 3_656 . ?
C88 C86 C85 62.5(10) 3_656 . ?
C87 C86 C85 127.6(12) . . ?
C86 C87 C84 174.4(13) . 3_656 ?
C86 C87 C88 54.7(8) . 3_656 ?
C84 C87 C88 128.8(12) 3_656 3_656 ?
C86 C87 C88 122.6(11) . . ?
C84 C87 C88 62.0(10) 3_656 . ?
C88 C87 C88 69.2(11) 3_656 . ?
C86 C88 C87 60.2(10) 3_656 3_656 ?
C86 C88 C85 66.8(10) 3_656 3_656 ?
C87 C88 C85 127.0(13) 3_656 3_656 ?
C86 C88 C84 131.9(15) 3_656 3_656 ?
C87 C88 C84 158.5(14) 3_656 3_656 ?
C85 C88 C84 67.6(11) 3_656 3_656 ?
C86 C88 C87 165.4(14) 3_656 . ?
C87 C88 C87 110.8(11) 3_656 . ?
C85 C88 C87 120.4(12) 3_656 . ?
C84 C88 C87 52.8(9) 3_656 . ?
C86 C88 C88 118.1(17) 3_656 3_656 ?
C87 C88 C88 59.0(10) 3_656 3_656 ?
C85 C88 C88 165.9(17) 3_656 3_656 ?
C84 C88 C88 103.2(15) 3_656 3_656 ?
C87 C88 C88 51.8(9) . 3_656 ?
C94 C89 C98 58.3(7) . . ?
C94 C89 C90 119.2(10) . . ?
C98 C89 C90 60.8(7) . . ?
C94 C89 C97 60.4(7) . . ?
C98 C89 C97 118.7(10) . . ?
C90 C89 C97 176.0(15) . . ?
C91 C90 C89 117.7(11) . . ?
C91 C90 C98 58.5(8) . . ?
C89 C90 C98 59.4(8) . . ?
C98 C91 C90 62.6(8) . . ?
C98 C91 C92 59.9(8) . . ?
C90 C91 C92 122.0(12) . . ?
C98 C92 C93 61.0(8) . . ?
C98 C92 C91 57.9(8) . . ?
C93 C92 C91 115.9(13) . . ?
C96 C93 C94 60.3(7) . . ?
C96 C93 C92 158(3) . . ?
C94 C93 C92 114.1(12) . . ?
C96 C93 C98 117.6(11) . . ?
C94 C93 C98 57.7(7) . . ?
C92 C93 C98 58.5(7) . . ?
C98 C94 C93 62.6(8) . . ?
C98 C94 C96 121.7(10) . . ?
C93 C94 C96 59.5(7) . . ?
C98 C94 C89 61.0(7) . . ?
C93 C94 C89 116.7(11) . . ?
C96 C94 C89 160.7(19) . . ?
C98 C94 C97 121.8(10) . . ?
C93 C94 C97 156.4(19) . . ?
C96 C94 C97 114.1(12) . . ?
C89 C94 C97 60.8(7) . . ?
C98 C94 C95 176(2) . . ?
C93 C94 C95 118.8(9) . . ?
C96 C94 C95 59.4(7) . . ?
C89 C94 C95 119.2(9) . . ?
C97 C94 C95 58.4(7) . . ?
C97 C95 C96 115.8(13) . . ?
C97 C95 C94 60.5(7) . . ?
C96 C95 C94 59.1(7) . . ?
C93 C96 C94 60.2(7) . . ?
C93 C96 C95 121.5(12) . . ?
C94 C96 C95 61.4(8) . . ?
C95 C97 C94 61.1(8) . . ?
C95 C97 C89 119.9(11) . . ?
C94 C97 C89 58.8(7) . . ?
C94 C98 C91 177(4) . . ?
C94 C98 C92 118.0(10) . . ?
C91 C98 C92 62.1(8) . . ?
C94 C98 C89 60.6(7) . . ?
C91 C98 C89 118.5(12) . . ?
C92 C98 C89 169(4) . . ?
C94 C98 C90 120.4(11) . . ?
C91 C98 C90 59.0(7) . . ?
C92 C98 C90 120.6(12) . . ?
C89 C98 C90 59.8(7) . . ?
C94 C98 C93 59.7(7) . . ?
C91 C98 C93 119.3(14) . . ?
C92 C98 C93 60.5(8) . . ?
C89 C98 C93 113.8(15) . . ?
C90 C98 C93 155(3) . . ?
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 O2 1.887(3) . ?
Zn O1 1.894(3) . ?
Zn N1 2.067(3) . ?
Zn N2 2.081(3) . ?
P1 N1 1.590(4) . ?
P1 C2 1.804(4) . ?
P1 C8 1.806(4) . ?
P1 C1 1.816(5) . ?
P2 N2 1.594(4) . ?
P2 C14 1.803(4) . ?
P2 C1 1.814(4) . ?
P2 C20 1.822(4) . ?
Si1 O1 1.584(3) . ?
Si1 C50 1.884(5) . ?
Si1 C44 1.887(5) . ?
Si1 C56 1.891(5) . ?
Si2 O2 1.581(3) . ?
Si2 C74 1.884(5) . ?
Si2 C62 1.891(4) . ?
Si2 C68 1.893(5) . ?
N1 C26 1.442(5) . ?
N2 C35 1.456(5) . ?
C2 C3 1.387(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.392(7) . ?
C4 C5 1.376(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.378(6) . ?
C8 C13 1.394(6) . ?
C8 C9 1.397(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.372(8) . ?
C11 C12 1.378(8) . ?
C12 C13 1.388(7) . ?
C14 C19 1.384(6) . ?
C14 C15 1.405(6) . ?
C15 C16 1.378(7) . ?
C16 C17 1.373(8) . ?
C17 C18 1.372(8) . ?
C18 C19 1.386(7) . ?
C20 C21 1.391(6) . ?
C20 C25 1.395(6) . ?
C21 C22 1.391(7) . ?
C22 C23 1.362(7) . ?
C23 C24 1.392(8) . ?
C24 C25 1.384(7) . ?
C26 C27 1.404(6) . ?
C26 C31 1.405(6) . ?
C27 C28 1.391(6) . ?
C27 C32 1.501(6) . ?
C28 C29 1.387(7) . ?
C29 C30 1.389(7) . ?
C29 C33 1.513(7) . ?
C30 C31 1.394(6) . ?
C31 C34 1.498(6) . ?
C35 C36 1.406(6) . ?
C35 C40 1.415(6) . ?
C36 C37 1.400(6) . ?
C36 C41 1.502(6) . ?
C37 C38 1.388(6) . ?
C38 C39 1.383(6) . ?
C38 C42 1.520(6) . ?
C39 C40 1.390(6) . ?
C40 C43 1.499(6) . ?
C44 C49 1.390(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.383(7) . ?
C46 C47 1.379(7) . ?
C47 C48 1.379(7) . ?
C48 C49 1.388(6) . ?
C50 C55 1.387(7) . ?
C50 C51 1.391(7) . ?
C51 C52 1.404(7) . ?
C52 C53 1.361(8) . ?
C53 C54 1.368(8) . ?
C54 C55 1.397(7) . ?
C56 C61 1.390(7) . ?
C56 C57 1.391(7) . ?
C57 C58 1.402(7) . ?
C58 C59 1.368(8) . ?
C59 C60 1.368(8) . ?
C60 C61 1.382(7) . ?
C62 C67 1.396(6) . ?
C62 C63 1.399(6) . ?
C63 C64 1.396(7) . ?
C64 C65 1.377(8) . ?
C65 C66 1.364(8) . ?
C66 C67 1.385(7) . ?
C68 C73 1.385(6) . ?
C68 C69 1.391(7) . ?
C69 C70 1.396(7) . ?
C70 C71 1.380(7) . ?
C71 C72 1.362(7) . ?
C72 C73 1.377(7) . ?
C74 C79 1.401(6) . ?
C74 C75 1.402(7) . ?
C75 C76 1.384(7) . ?
C76 C77 1.377(8) . ?
C77 C78 1.374(8) . ?
C78 C79 1.390(7) . ?
C80 C82 1.332(13) . ?
C80 C81 1.403(15) . ?
C80 C83 1.53(3) . ?
C81 C82 1.415(15) 3_556 ?
C82 C81 1.415(15) 3_556 ?
C84 C87 1.302(18) 3_656 ?
C84 C88 1.44(2) 3_656 ?
C84 C85 1.581(19) . ?
C85 C88 1.400(15) 3_656 ?
C85 C86 1.451(15) . ?
C86 C88 1.221(18) 3_656 ?
C86 C87 1.300(14) . ?
C87 C84 1.302(18) 3_656 ?
C87 C88 1.358(16) 3_656 ?
C87 C88 1.482(16) . ?
C88 C86 1.221(18) 3_656 ?
C88 C87 1.358(16) 3_656 ?
C88 C85 1.400(15) 3_656 ?
C88 C84 1.44(2) 3_656 ?
C88 C88 1.62(3) 3_656 ?
C89 C94 1.417(13) . ?
C89 C98 1.423(15) . ?
C89 C90 1.429(15) . ?
C89 C97 1.447(15) . ?
C90 C91 1.394(16) . ?
C90 C98 1.444(16) . ?
C91 C98 1.387(16) . ?
C91 C92 1.447(16) . ?
C92 C98 1.416(16) . ?
C92 C93 1.446(16) . ?
C93 C96 1.405(15) . ?
C93 C94 1.414(13) . ?
C93 C98 1.453(16) . ?
C94 C98 1.384(14) . ?
C94 C96 1.416(15) . ?
C94 C97 1.440(15) . ?
C94 C95 1.448(12) . ?
C95 C97 1.410(15) . ?
C95 C96 1.420(15) . ?
