#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012085.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_7012085
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         '(C44 H46 N2 P2 Zn1).1/4(C7 H8)'
_chemical_formula_sum            'C45.75 H48 N2 P2 Zn'
_chemical_formula_weight         753.17
_chemical_name_common            '[ZnMe{MesNPPh2CHPPh2NMes}].0.25toluene'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-11-27T12:01:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.223(2)
_cell_angle_beta                 95.261(4)
_cell_angle_gamma                92.019(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2619(5)
_cell_length_b                   18.4588(13)
_cell_length_c                   20.2548(13)
_cell_measurement_reflns_used    11282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     3870.2(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1039
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20269
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         4.1
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0190P)²+8.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6313
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207358g.txt
_cod_data_source_block           msh3-(nov1501)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.38179(6) 0.71583(5) 0.08787(4) 0.0279(2) Uani 1 1 d . A 1
P1 P 0.59484(13) 0.83426(10) 0.18519(9) 0.0239(4) Uani 1 1 d . A 1
P2 P 0.32787(13) 0.85767(10) 0.21603(9) 0.0234(4) Uani 1 1 d . A 1
N1 N 0.5504(4) 0.7612(3) 0.1118(3) 0.0231(13) Uani 1 1 d . A 1
N2 N 0.2864(4) 0.8072(3) 0.1322(3) 0.0267(13) Uani 1 1 d . A 1
C1 C 0.4792(5) 0.8645(4) 0.2363(3) 0.0277(16) Uani 1 1 d . A 1
H1 H 0.5047 0.8903 0.2861 0.033 Uiso 1 1 calc R A 1
C2 C 0.6777(5) 0.9100(4) 0.1662(3) 0.0259(16) Uani 1 1 d . A 1
C3 C 0.6358(6) 0.9839(4) 0.1839(4) 0.0329(17) Uani 1 1 d . A 1
H3 H 0.5642 0.9953 0.206 0.039 Uiso 1 1 calc R A 1
C4 C 0.6984(6) 1.0416(4) 0.1693(4) 0.044(2) Uani 1 1 d . A 1
H4 H 0.6703 1.0925 0.1822 0.053 Uiso 1 1 calc R A 1
C5 C 0.8008(6) 1.0245(5) 0.1363(4) 0.043(2) Uani 1 1 d . A 1
H5 H 0.8434 1.0639 0.1264 0.052 Uiso 1 1 calc R A 1
C6 C 0.8427(6) 0.9511(5) 0.1173(4) 0.0382(19) Uani 1 1 d . A 1
H6 H 0.9143 0.9404 0.095 0.046 Uiso 1 1 calc R A 1
C7 C 0.7812(5) 0.8929(4) 0.1305(4) 0.0334(18) Uani 1 1 d . A 1
H7 H 0.8084 0.8416 0.1157 0.04 Uiso 1 1 calc R A 1
C8 C 0.7036(5) 0.8102(4) 0.2447(3) 0.0282(17) Uani 1 1 d . A 1
C9 C 0.8211(5) 0.8448(4) 0.2663(4) 0.0381(19) Uani 1 1 d . A 1
H9 H 0.8476 0.8852 0.2515 0.046 Uiso 1 1 calc R A 1
C10 C 0.8988(6) 0.8196(5) 0.3096(4) 0.053(2) Uani 1 1 d . A 1
H10 H 0.9783 0.8431 0.3243 0.064 Uiso 1 1 calc R A 1
C11 C 0.8616(6) 0.7609(5) 0.3315(4) 0.052(2) Uani 1 1 d . A 1
H11 H 0.916 0.743 0.3597 0.062 Uiso 1 1 calc R A 1
C12 C 0.7461(6) 0.7285(5) 0.3124(4) 0.047(2) Uani 1 1 d . A 1
H12 H 0.7192 0.6894 0.3287 0.056 Uiso 1 1 calc R A 1
C13 C 0.6686(6) 0.7531(4) 0.2691(4) 0.0332(17) Uani 1 1 d . A 1
H13 H 0.5889 0.7299 0.2558 0.04 Uiso 1 1 calc R A 1
C14 C 0.2690(5) 0.8109(4) 0.2736(3) 0.0234(16) Uani 1 1 d . A 1
C15 C 0.2350(5) 0.7315(4) 0.2460(4) 0.0310(17) Uani 1 1 d . A 1
H15 H 0.2376 0.7009 0.1965 0.037 Uiso 1 1 calc R A 1
C16 C 0.1969(6) 0.6966(5) 0.2914(5) 0.045(2) Uani 1 1 d . A 1
H16 H 0.1737 0.642 0.2725 0.054 Uiso 1 1 calc R A 1
C17 C 0.1925(6) 0.7393(6) 0.3620(4) 0.045(2) Uani 1 1 d . A 1
H17 H 0.1644 0.7148 0.3918 0.054 Uiso 1 1 calc R A 1
C18 C 0.2282(6) 0.8181(6) 0.3908(4) 0.049(2) Uani 1 1 d . A 1
H18 H 0.2273 0.848 0.4405 0.058 Uiso 1 1 calc R A 1
C19 C 0.2657(6) 0.8531(5) 0.3457(4) 0.0407(19) Uani 1 1 d . A 1
H19 H 0.2896 0.9076 0.3651 0.049 Uiso 1 1 calc R A 1
C20 C 0.2592(5) 0.9498(4) 0.2479(3) 0.0258(16) Uani 1 1 d . A 1
C21 C 0.3277(6) 1.0207(4) 0.2858(3) 0.0321(17) Uani 1 1 d . A 1
H21 H 0.4125 1.0214 0.2909 0.039 Uiso 1 1 calc R A 1
C22 C 0.2733(6) 1.0895(4) 0.3158(4) 0.0399(19) Uani 1 1 d . A 1
H22 H 0.3208 1.137 0.3423 0.048 Uiso 1 1 calc R A 1
C23 C 0.1497(8) 1.0902(5) 0.3075(4) 0.052(2) Uani 1 1 d . A 1
H23 H 0.1126 1.1379 0.3277 0.062 Uiso 1 1 calc R A 1
C24 C 0.0815(7) 1.0208(5) 0.2695(4) 0.051(2) Uani 1 1 d . A 1
H24 H -0.0031 1.0212 0.2634 0.061 Uiso 1 1 calc R A 1
C25 C 0.1334(6) 0.9511(4) 0.2403(4) 0.0358(18) Uani 1 1 d . A 1
H25 H 0.0847 0.9037 0.2149 0.043 Uiso 1 1 calc R A 1
C26 C 0.6184(5) 0.7279(4) 0.0505(3) 0.0263(16) Uani 1 1 d . A 1
C27 C 0.6072(5) 0.7537(4) -0.0058(3) 0.0277(16) Uani 1 1 d . A 1
C28 C 0.6649(5) 0.7166(4) -0.0667(4) 0.0313(17) Uani 1 1 d . A 1
H28 H 0.6569 0.735 -0.1047 0.038 Uiso 1 1 calc R A 1
C29 C 0.7332(5) 0.6538(4) -0.0736(3) 0.0289(17) Uani 1 1 d . A 1
C30 C 0.7414(5) 0.6281(4) -0.0168(4) 0.0320(18) Uani 1 1 d . A 1
H30 H 0.788 0.5852 -0.0202 0.038 Uiso 1 1 calc R A 1
C31 C 0.6843(5) 0.6626(4) 0.0447(4) 0.0296(17) Uani 1 1 d . A 1
C32 C 0.5305(6) 0.8204(4) -0.0037(4) 0.0369(18) Uani 1 1 d . A 1
H32A H 0.4519 0.811 0.0099 0.055 Uiso 1 1 calc R A 1
H32B H 0.5207 0.8232 -0.0512 0.055 Uiso 1 1 calc R A 1
H32C H 0.5694 0.87 0.0316 0.055 Uiso 1 1 calc R A 1
C33 C 0.7945(6) 0.6154(5) -0.1388(4) 0.047(2) Uani 1 1 d . A 1
H33A H 0.8382 0.5724 -0.134 0.07 Uiso 0.5 1 calc PR A 1
H33B H 0.8507 0.654 -0.1443 0.07 Uiso 0.5 1 calc PR A 1
H33C H 0.735 0.5946 -0.1812 0.07 Uiso 0.5 1 calc PR A 1
H33D H 0.7777 0.6416 -0.1723 0.07 Uiso 0.5 1 calc PR A 1
H33E H 0.7652 0.56 -0.162 0.07 Uiso 0.5 1 calc PR A 1
H33F H 0.881 0.6194 -0.1251 0.07 Uiso 0.5 1 calc PR A 1
C34 C 0.6929(6) 0.6285(4) 0.1017(4) 0.0387(19) Uani 1 1 d . A 1
H34A H 0.7116 0.5736 0.0804 0.058 Uiso 1 1 calc R A 1
H34B H 0.6164 0.6315 0.1217 0.058 Uiso 1 1 calc R A 1
H34C H 0.7562 0.6583 0.1399 0.058 Uiso 1 1 calc R A 1
C35 C 0.1970(5) 0.8266(4) 0.0872(3) 0.0261(16) Uani 1 1 d . A 1
C36 C 0.2167(5) 0.8886(4) 0.0652(3) 0.0282(17) Uani 1 1 d . A 1
C37 C 0.1310(6) 0.8995(4) 0.0152(4) 0.0328(18) Uani 1 1 d . A 1
H37 H 0.1453 0.9416 0.0001 0.039 Uiso 1 1 calc R A 1
C38 C 0.0278(6) 0.8520(4) -0.0123(4) 0.0334(18) Uani 1 1 d . A 1
C39 C 0.0060(5) 0.7919(4) 0.0120(3) 0.0339(18) Uani 1 1 d . A 1
H39 H -0.0664 0.7594 -0.0055 0.041 Uiso 1 1 calc R A 1
C40 C 0.0882(5) 0.7786(4) 0.0616(3) 0.0256(16) Uani 1 1 d . A 1
C41 C 0.3274(5) 0.9462(4) 0.0924(4) 0.0344(18) Uani 1 1 d . A 1
H41A H 0.3079 0.9947 0.1302 0.052 Uiso 1 1 calc R A 1
H41B H 0.354 0.9582 0.0527 0.052 Uiso 1 1 calc R A 1
H41C H 0.3913 0.9228 0.1119 0.052 Uiso 1 1 calc R A 1
C42 C -0.0630(6) 0.8626(5) -0.0678(4) 0.048(2) Uani 1 1 d . A 1
H42A H -0.1301 0.8228 -0.0804 0.072 Uiso 0.5 1 calc PR A 1
H42B H -0.0248 0.8569 -0.1109 0.072 Uiso 0.5 1 calc PR A 1
H42C H -0.0925 0.915 -0.0479 0.072 Uiso 0.5 1 calc PR A 1
H42D H -0.0349 0.907 -0.0791 0.072 Uiso 0.5 1 calc PR A 1
H42E H -0.1401 0.8729 -0.0485 0.072 Uiso 0.5 1 calc PR A 1
H42F H -0.0724 0.8148 -0.1116 0.072 Uiso 0.5 1 calc PR A 1
C43 C 0.0577(6) 0.7138(4) 0.0873(4) 0.0388(19) Uani 1 1 d . A 1
H43A H 0.1161 0.6741 0.0733 0.058 Uiso 1 1 calc R A 1
H43B H -0.0226 0.6894 0.0657 0.058 Uiso 1 1 calc R A 1
H43C H 0.0598 0.7359 0.1397 0.058 Uiso 1 1 calc R A 1
C44 C 0.3413(6) 0.6054(4) 0.0322(4) 0.050(2) Uani 1 1 d . A 1
H44A H 0.2981 0.5987 -0.0142 0.074 Uiso 1 1 calc R A 1
H44B H 0.2906 0.5838 0.0582 0.074 Uiso 1 1 calc R A 1
H44C H 0.4147 0.5778 0.0244 0.074 Uiso 1 1 calc R A 1
Zn1B Zn 0.82538(6) 0.31307(5) 0.31524(4) 0.0252(2) Uani 1 1 d . B 2
P1B P 0.66370(13) 0.38111(10) 0.44677(9) 0.0230(4) Uani 1 1 d . B 2
P2B P 0.61088(13) 0.40169(10) 0.30650(9) 0.0223(4) Uani 1 1 d . B 2
N1B N 0.7502(4) 0.3158(3) 0.4018(3) 0.0246(13) Uani 1 1 d . B 2
N2B N 0.7358(4) 0.3758(3) 0.2726(3) 0.0234(13) Uani 1 1 d . B 2
C1B C 0.6173(5) 0.4341(4) 0.3973(3) 0.0230(15) Uani 1 1 d . B 2
H1B H 0.5935 0.4854 0.4223 0.028 Uiso 1 1 calc R B 2
C2B C 0.7356(5) 0.4502(4) 0.5338(3) 0.0232(15) Uani 1 1 d . B 2
C3B C 0.8124(6) 0.5139(4) 0.5373(4) 0.0387(19) Uani 1 1 d . B 2
H3B H 0.8206 0.5233 0.4949 0.046 Uiso 1 1 calc R B 2
C4B C 0.8757(6) 0.5627(4) 0.6012(4) 0.042(2) Uani 1 1 d . B 2
H4B H 0.9266 0.6055 0.6025 0.051 Uiso 1 1 calc R B 2
C5B C 0.8656(6) 0.5498(4) 0.6633(4) 0.0337(18) Uani 1 1 d . B 2
H5B H 0.9104 0.583 0.7071 0.04 Uiso 1 1 calc R B 2
C6B C 0.7909(6) 0.4892(4) 0.6614(4) 0.0326(17) Uani 1 1 d . B 2
H6B H 0.7836 0.4805 0.7043 0.039 Uiso 1 1 calc R B 2
C7B C 0.7255(6) 0.4400(4) 0.5979(4) 0.0309(17) Uani 1 1 d . B 2
H7B H 0.673 0.3986 0.5979 0.037 Uiso 1 1 calc R B 2
C8B C 0.5417(5) 0.3333(4) 0.4726(3) 0.0262(16) Uani 1 1 d . B 2
C9B C 0.4244(5) 0.3519(4) 0.4605(3) 0.0332(18) Uani 1 1 d . B 2
H9B H 0.409 0.3892 0.4394 0.04 Uiso 1 1 calc R B 2
C10B C 0.3304(6) 0.3156(5) 0.4794(4) 0.046(2) Uani 1 1 d . B 2
H10B H 0.2506 0.3271 0.4698 0.055 Uiso 1 1 calc R B 2
C11B C 0.3511(6) 0.2639(5) 0.5114(4) 0.048(2) Uani 1 1 d . B 2
H11B H 0.2857 0.2399 0.524 0.058 Uiso 1 1 calc R B 2
C12B C 0.4658(6) 0.2455(4) 0.5259(4) 0.042(2) Uani 1 1 d . B 2
H12B H 0.4802 0.2097 0.5487 0.05 Uiso 1 1 calc R B 2
C13B C 0.5595(6) 0.2808(4) 0.5061(4) 0.0342(18) Uani 1 1 d . B 2
H13B H 0.6388 0.2686 0.5158 0.041 Uiso 1 1 calc R B 2
C14B C 0.5486(5) 0.4718(4) 0.2734(3) 0.0217(15) Uani 1 1 d . B 2
C15B C 0.5210(5) 0.5466(4) 0.3175(4) 0.0309(17) Uani 1 1 d . B 2
H15B H 0.5337 0.5627 0.3682 0.037 Uiso 1 1 calc R B 2
C16B C 0.4746(6) 0.5976(4) 0.2873(4) 0.0357(18) Uani 1 1 d . B 2
H16B H 0.4564 0.6485 0.3176 0.043 Uiso 1 1 calc R B 2
C17B C 0.4552(6) 0.5746(4) 0.2139(4) 0.0345(18) Uani 1 1 d . B 2
H17B H 0.4231 0.6095 0.1936 0.041 Uiso 1 1 calc R B 2
C18B C 0.4827(6) 0.5007(4) 0.1698(4) 0.0356(18) Uani 1 1 d . B 2
H18B H 0.47 0.485 0.1191 0.043 Uiso 1 1 calc R B 2
C19B C 0.5284(5) 0.4498(4) 0.1989(4) 0.0324(18) Uani 1 1 d . B 2
H19B H 0.5464 0.3991 0.1681 0.039 Uiso 1 1 calc R B 2
C20B C 0.5029(5) 0.3166(4) 0.2668(3) 0.0231(15) Uani 1 1 d . B 2
C21B C 0.3850(5) 0.3254(4) 0.2840(4) 0.0361(18) Uani 1 1 d . B 2
H21B H 0.3643 0.375 0.3159 0.043 Uiso 1 1 calc R B 2
C22B C 0.2991(6) 0.2641(5) 0.2560(4) 0.041(2) Uani 1 1 d . B 2
H22B H 0.2192 0.2718 0.2671 0.049 Uiso 1 1 calc R B 2
C23B C 0.3286(6) 0.1910(5) 0.2114(4) 0.0397(19) Uani 1 1 d . B 2
H23B H 0.2695 0.1482 0.1934 0.048 Uiso 1 1 calc R B 2
C24B C 0.4446(6) 0.1800(4) 0.1927(4) 0.0353(18) Uani 1 1 d . B 2
H24B H 0.4652 0.1301 0.1615 0.042 Uiso 1 1 calc R B 2
C25B C 0.5304(5) 0.2441(4) 0.2210(3) 0.0259(16) Uani 1 1 d . B 2
H25B H 0.6095 0.2373 0.2081 0.031 Uiso 1 1 calc R B 2
C26B C 0.7972(5) 0.2541(4) 0.4219(3) 0.0285(17) Uani 1 1 d . B 2
C27B C 0.9079(6) 0.2655(5) 0.4639(3) 0.0317(18) Uani 1 1 d . B 2
C28B C 0.9602(6) 0.2027(6) 0.4718(4) 0.048(2) Uani 1 1 d . B 2
H28B H 1.0346 0.2119 0.5009 0.057 Uiso 1 1 calc R B 2
C29B C 0.9084(8) 0.1264(6) 0.4390(5) 0.054(2) Uani 1 1 d . B 2
C30B C 0.8005(8) 0.1161(5) 0.3980(4) 0.052(2) Uani 1 1 d . B 2
H30B H 0.764 0.0643 0.3744 0.062 Uiso 1 1 calc R B 2
C31B C 0.7421(6) 0.1768(4) 0.3891(4) 0.0358(18) Uani 1 1 d . B 2
C32B C 0.9710(5) 0.3461(5) 0.5011(4) 0.045(2) Uani 1 1 d . B 2
H32D H 0.9389 0.3731 0.5468 0.068 Uiso 1 1 calc R B 2
H32E H 0.9584 0.3762 0.4706 0.068 Uiso 1 1 calc R B 2
H32F H 1.0568 0.3414 0.5102 0.068 Uiso 1 1 calc R B 2
C33B C 0.9705(9) 0.0585(6) 0.4487(6) 0.092(4) Uani 1 1 d . B 2
H33G H 1.0461 0.0786 0.4797 0.139 Uiso 0.5 1 calc PR B 2
H33H H 0.9866 0.0208 0.4018 0.139 Uiso 0.5 1 calc PR B 2
H33I H 0.9188 0.0325 0.4708 0.139 Uiso 0.5 1 calc PR B 2
H33J H 0.9216 0.0093 0.4218 0.139 Uiso 0.5 1 calc PR B 2
H33K H 0.9811 0.0671 0.4997 0.139 Uiso 0.5 1 calc PR B 2
H33L H 1.0489 0.0554 0.4307 0.139 Uiso 0.5 1 calc PR B 2
C34B C 0.6241(7) 0.1618(5) 0.3434(4) 0.057(2) Uani 1 1 d . B 2
H34D H 0.5852 0.1116 0.339 0.085 Uiso 1 1 calc R B 2
H34E H 0.6372 0.1598 0.2956 0.085 Uiso 1 1 calc R B 2
H34F H 0.5728 0.2041 0.3656 0.085 Uiso 1 1 calc R B 2
C35B C 0.7959(5) 0.4115(4) 0.2318(3) 0.0252(16) Uani 1 1 d . B 2
C36B C 0.8452(5) 0.4906(4) 0.2638(4) 0.0281(17) Uani 1 1 d . B 2
C37B C 0.9023(5) 0.5226(4) 0.2213(4) 0.0349(18) Uani 1 1 d . B 2
H37B H 0.9336 0.5758 0.2427 0.042 Uiso 1 1 calc R B 2
C38B C 0.9152(6) 0.4811(5) 0.1506(4) 0.0363(19) Uani 1 1 d . B 2
C39B C 0.8713(6) 0.4026(5) 0.1213(4) 0.0375(19) Uani 1 1 d . B 2
H39B H 0.8835 0.3715 0.0732 0.045 Uiso 1 1 calc R B 2
C40B C 0.8099(5) 0.3682(4) 0.1601(4) 0.0303(17) Uani 1 1 d . B 2
C41B C 0.8425(5) 0.5376(4) 0.3414(4) 0.0326(17) Uani 1 1 d . B 2
H41D H 0.8917 0.5871 0.3551 0.049 Uiso 1 1 calc R B 2
H41E H 0.8742 0.5081 0.3695 0.049 Uiso 1 1 calc R B 2
H41F H 0.76 0.5489 0.3508 0.049 Uiso 1 1 calc R B 2
C42B C 0.9766(6) 0.5184(5) 0.1059(4) 0.053(2) Uani 1 1 d . B 2
H42G H 0.9771 0.4795 0.057 0.08 Uiso 0.5 1 calc PR B 2
H42H H 1.059 0.5369 0.1276 0.08 Uiso 0.5 1 calc PR B 2
H42I H 0.933 0.5629 0.1043 0.08 Uiso 0.5 1 calc PR B 2
H42J H 1.0023 0.5734 0.1356 0.08 Uiso 0.5 1 calc PR B 2
H42K H 0.9204 0.5159 0.065 0.08 Uiso 0.5 1 calc PR B 2
H42L H 1.0464 0.4899 0.0883 0.08 Uiso 0.5 1 calc PR B 2
C43B C 0.7612(6) 0.2842(4) 0.1236(4) 0.0398(19) Uani 1 1 d . B 2
H43D H 0.7847 0.2625 0.0749 0.06 Uiso 1 1 calc R B 2
H43E H 0.6738 0.2814 0.1212 0.06 Uiso 1 1 calc R B 2
H43F H 0.7933 0.2539 0.1508 0.06 Uiso 1 1 calc R B 2
C44B C 0.9555(6) 0.2461(4) 0.2807(4) 0.042(2) Uani 1 1 d . B 2
H44D H 0.927 0.191 0.2669 0.063 Uiso 1 1 calc R B 2
H44E H 1.0222 0.2599 0.319 0.063 Uiso 1 1 calc R B 2
H44F H 0.9823 0.2538 0.239 0.063 Uiso 1 1 calc R B 2
C1C C 0.6600(10) 0.9463(7) 0.4587(6) 0.104(4) Uiso 1 1 d . . 3
C2C C 0.6049(18) 0.9494(13) 0.5270(11) 0.081(6) Uiso 0.5 1 d P C 3
C3C C 0.5154(9) 0.9758(6) 0.5477(5) 0.073(3) Uiso 1 1 d . . 3
C4C C 0.4266(19) 1.0042(13) 0.5712(12) 0.085(6) Uiso 0.5 1 d P . 3
C5C C 0.5621(17) 0.9758(12) 0.4808(11) 0.078(6) Uiso 0.5 1 d P . 3
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.15
-1 0 0 0.15
0 1 0 0.01
0 -1 0 0.01
0 0 1 0.05
0 0 -1 0.05
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
C44 Zn N1 121.7(3) . . ?
C44 Zn N2 134.0(3) . . ?
N1 Zn N2 104.3(2) . . ?
N1 P1 C1 110.8(3) . . ?
N1 P1 C8 113.5(3) . . ?
C1 P1 C8 102.8(3) . . ?
N1 P1 C2 110.1(3) . . ?
C1 P1 C2 116.3(3) . . ?
C8 P1 C2 103.0(3) . . ?
N2 P2 C1 112.3(3) . . ?
N2 P2 C20 112.0(3) . . ?
C1 P2 C20 115.1(3) . . ?
N2 P2 C14 111.7(3) . . ?
C1 P2 C14 104.4(3) . . ?
C20 P2 C14 100.4(3) . . ?
C26 N1 P1 126.2(4) . . ?
C26 N1 Zn 111.1(4) . . ?
P1 N1 Zn 122.1(3) . . ?
C35 N2 P2 126.2(4) . . ?
C35 N2 Zn 119.0(4) . . ?
P2 N2 Zn 114.5(3) . . ?
P2 C1 P1 133.2(4) . . ?
C3 C2 C7 119.3(6) . . ?
C3 C2 P1 120.0(5) . . ?
C7 C2 P1 120.6(5) . . ?
C2 C3 C4 120.2(6) . . ?
C5 C4 C3 119.7(7) . . ?
C4 C5 C6 120.9(7) . . ?
C5 C6 C7 120.2(6) . . ?
C6 C7 C2 119.6(7) . . ?
C13 C8 C9 118.0(6) . . ?
C13 C8 P1 117.7(5) . . ?
C9 C8 P1 124.3(5) . . ?
C10 C9 C8 119.6(7) . . ?
C11 C10 C9 120.8(7) . . ?
C12 C11 C10 119.9(7) . . ?
C11 C12 C13 119.5(7) . . ?
C8 C13 C12 122.1(7) . . ?
C19 C14 C15 118.7(6) . . ?
C19 C14 P2 120.7(5) . . ?
C15 C14 P2 120.5(5) . . ?
C14 C15 C16 119.4(7) . . ?
C17 C16 C15 121.1(8) . . ?
C16 C17 C18 120.4(7) . . ?
C17 C18 C19 118.7(7) . . ?
C14 C19 C18 121.7(7) . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 P2 121.2(5) . . ?
C25 C20 P2 120.3(5) . . ?
C22 C21 C20 120.5(6) . . ?
C21 C22 C23 120.7(7) . . ?
C24 C23 C22 119.2(7) . . ?
C25 C24 C23 121.3(7) . . ?
C24 C25 C20 119.9(7) . . ?
C27 C26 C31 119.8(6) . . ?
C27 C26 N1 120.6(5) . . ?
C31 C26 N1 119.1(6) . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 C32 121.5(6) . . ?
C28 C27 C32 118.7(6) . . ?
C29 C28 C27 122.1(6) . . ?
C28 C29 C30 116.9(6) . . ?
C28 C29 C33 121.3(6) . . ?
C30 C29 C33 121.9(6) . . ?
C31 C30 C29 123.0(6) . . ?
C30 C31 C26 118.3(6) . . ?
C30 C31 C34 119.4(6) . . ?
C26 C31 C34 122.3(6) . . ?
C36 C35 C40 119.1(6) . . ?
C36 C35 N2 121.9(6) . . ?
C40 C35 N2 118.9(6) . . ?
C35 C36 C37 119.2(6) . . ?
C35 C36 C41 123.3(6) . . ?
C37 C36 C41 117.5(6) . . ?
C38 C37 C36 122.6(6) . . ?
C37 C38 C39 118.2(6) . . ?
C37 C38 C42 122.4(7) . . ?
C39 C38 C42 119.5(6) . . ?
C38 C39 C40 121.6(6) . . ?
C39 C40 C35 119.3(6) . . ?
C39 C40 C43 119.0(6) . . ?
C35 C40 C43 121.7(6) . . ?
N2B Zn1B C44B 130.2(3) . . ?
N2B Zn1B N1B 108.3(2) . . ?
C44B Zn1B N1B 121.1(3) . . ?
N1B P1B C1B 109.0(3) . . ?
N1B P1B C8B 109.8(3) . . ?
C1B P1B C8B 114.0(3) . . ?
N1B P1B C2B 114.0(3) . . ?
C1B P1B C2B 107.8(3) . . ?
C8B P1B C2B 102.2(3) . . ?
N2B P2B C1B 116.2(3) . . ?
N2B P2B C14B 109.1(3) . . ?
C1B P2B C14B 111.5(3) . . ?
N2B P2B C20B 107.2(3) . . ?
C1B P2B C20B 108.7(3) . . ?
C14B P2B C20B 103.2(3) . . ?
C26B N1B P1B 125.9(4) . . ?
C26B N1B Zn1B 107.4(4) . . ?
P1B N1B Zn1B 126.3(3) . . ?
C35B N2B P2B 125.4(4) . . ?
C35B N2B Zn1B 118.8(4) . . ?
P2B N2B Zn1B 113.4(3) . . ?
P2B C1B P1B 124.5(4) . . ?
C7B C2B C3B 116.9(6) . . ?
C7B C2B P1B 122.9(5) . . ?
C3B C2B P1B 120.0(5) . . ?
C4B C3B C2B 121.1(6) . . ?
C3B C4B C5B 120.4(7) . . ?
C6B C5B C4B 119.6(6) . . ?
C5B C6B C7B 120.9(6) . . ?
C6B C7B C2B 121.1(6) . . ?
C13B C8B C9B 117.8(6) . . ?
C13B C8B P1B 123.2(4) . . ?
C9B C8B P1B 119.0(5) . . ?
C10B C9B C8B 119.7(7) . . ?
C11B C10B C9B 120.9(6) . . ?
C10B C11B C12B 121.1(6) . . ?
C11B C12B C13B 118.1(7) . . ?
C8B C13B C12B 122.4(6) . . ?
C15B C14B C19B 118.5(6) . . ?
C15B C14B P2B 123.9(5) . . ?
C19B C14B P2B 117.7(5) . . ?
C16B C15B C14B 120.1(6) . . ?
C17B C16B C15B 120.5(7) . . ?
C16B C17B C18B 119.8(6) . . ?
C19B C18B C17B 120.3(7) . . ?
C18B C19B C14B 120.9(7) . . ?
C25B C20B C21B 118.0(6) . . ?
C25B C20B P2B 123.8(5) . . ?
C21B C20B P2B 118.2(5) . . ?
C22B C21B C20B 121.4(7) . . ?
C21B C22B C23B 120.0(6) . . ?
C22B C23B C24B 120.3(7) . . ?
C23B C24B C25B 118.5(7) . . ?
C20B C25B C24B 121.7(6) . . ?
C27B C26B C31B 118.1(6) . . ?
C27B C26B N1B 121.3(6) . . ?
C31B C26B N1B 119.7(6) . . ?
C28B C27B C26B 120.1(7) . . ?
C28B C27B C32B 118.8(7) . . ?
C26B C27B C32B 121.1(6) . . ?
C27B C28B C29B 122.6(7) . . ?
C30B C29B C28B 116.7(7) . . ?
C30B C29B C33B 122.7(10) . . ?
C28B C29B C33B 120.7(9) . . ?
C29B C30B C31B 123.7(8) . . ?
C30B C31B C26B 118.9(7) . . ?
C30B C31B C34B 121.2(7) . . ?
C26B C31B C34B 119.9(6) . . ?
C40B C35B C36B 118.8(6) . . ?
C40B C35B N2B 120.2(6) . . ?
C36B C35B N2B 121.0(6) . . ?
C37B C36B C35B 118.6(6) . . ?
C37B C36B C41B 120.0(6) . . ?
C35B C36B C41B 121.4(6) . . ?
C38B C37B C36B 123.3(7) . . ?
C37B C38B C39B 117.2(6) . . ?
C37B C38B C42B 121.7(7) . . ?
C39B C38B C42B 121.1(7) . . ?
C38B C39B C40B 122.2(7) . . ?
C35B C40B C39B 120.0(7) . . ?
C35B C40B C43B 121.2(6) . . ?
C39B C40B C43B 118.8(6) . . ?
C5C C1C C2C 52.4(12) . . ?
C5C C1C C4C 50.4(12) . 2_676 ?
C2C C1C C4C 102.6(13) . 2_676 ?
C3C C2C C5C 75.1(15) . . ?
C3C C2C C1C 128.3(18) . . ?
C5C C2C C1C 53.2(12) . . ?
C2C C3C C4C 177.5(19) . . ?
C2C C3C C5C 127.2(15) . 2_676 ?
C4C C3C C5C 54.2(12) . 2_676 ?
C2C C3C C5C 55.5(12) . . ?
C4C C3C C5C 126.2(15) . . ?
C5C C3C C5C 72.3(14) 2_676 . ?
C3C C4C C5C 75.1(16) . 2_676 ?
C3C C4C C1C 127.4(18) . 2_676 ?
C5C C4C C1C 52.3(12) 2_676 2_676 ?
C4C C5C C2C 151(2) 2_676 . ?
C4C C5C C1C 77.3(16) 2_676 . ?
C2C C5C C1C 74.4(15) . . ?
C4C C5C C3C 50.7(12) 2_676 2_676 ?
C2C C5C C3C 156(2) . 2_676 ?
C1C C5C C3C 128.0(18) . 2_676 ?
C4C C5C C3C 158(2) 2_676 . ?
C2C C5C C3C 49.5(12) . . ?
C1C C5C C3C 123.8(18) . . ?
C3C C5C C3C 107.7(14) 2_676 . ?
C4C C5C C5C 104(2) 2_676 2_676 ?
C2C C5C C5C 103(2) . 2_676 ?
C1C C5C C5C 174(2) . 2_676 ?
C3C C5C C5C 53.9(12) 2_676 2_676 ?
C3C C5C C5C 53.9(11) . 2_676 ?
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 C44 1.932(7) . ?
Zn N1 1.988(4) . ?
Zn N2 1.992(5) . ?
P1 N1 1.606(5) . ?
P1 C1 1.715(6) . ?
P1 C8 1.823(6) . ?
P1 C2 1.831(6) . ?
P2 N2 1.611(5) . ?
P2 C1 1.705(6) . ?
P2 C20 1.806(6) . ?
P2 C14 1.845(6) . ?
N1 C26 1.462(7) . ?
N2 C35 1.441(8) . ?
C2 C3 1.385(9) . ?
C2 C7 1.410(8) . ?
C3 C4 1.392(9) . ?
C4 C5 1.373(9) . ?
C5 C6 1.374(10) . ?
C6 C7 1.382(9) . ?
C8 C13 1.383(9) . ?
C8 C9 1.405(9) . ?
C9 C10 1.396(9) . ?
C10 C11 1.382(11) . ?
C11 C12 1.371(10) . ?
C12 C13 1.387(9) . ?
C14 C19 1.376(9) . ?
C14 C15 1.382(9) . ?
C15 C16 1.394(9) . ?
C16 C17 1.353(10) . ?
C17 C18 1.374(11) . ?
C18 C19 1.389(10) . ?
C20 C21 1.399(9) . ?
C20 C25 1.413(8) . ?
C21 C22 1.378(9) . ?
C22 C23 1.387(10) . ?
C23 C24 1.378(11) . ?
C24 C25 1.375(10) . ?
C26 C27 1.389(9) . ?
C26 C31 1.410(9) . ?
C27 C28 1.399(9) . ?
C27 C32 1.518(9) . ?
C28 C29 1.384(9) . ?
C29 C30 1.398(9) . ?
C29 C33 1.489(9) . ?
C30 C31 1.394(9) . ?
C31 C34 1.508(9) . ?
C35 C36 1.395(9) . ?
C35 C40 1.420(9) . ?
C36 C37 1.409(9) . ?
C36 C41 1.525(8) . ?
C37 C38 1.368(9) . ?
C38 C39 1.395(9) . ?
C38 C42 1.523(9) . ?
C39 C40 1.400(9) . ?
C40 C43 1.516(9) . ?
Zn1B N2B 1.946(5) . ?
Zn1B C44B 1.956(6) . ?
Zn1B N1B 2.001(5) . ?
P1B N1B 1.627(5) . ?
P1B C1B 1.708(6) . ?
P1B C8B 1.827(6) . ?
P1B C2B 1.831(6) . ?
P2B N2B 1.630(5) . ?
P2B C1B 1.698(6) . ?
P2B C14B 1.803(6) . ?
P2B C20B 1.823(6) . ?
N1B C26B 1.448(8) . ?
N2B C35B 1.435(8) . ?
C2B C7B 1.394(9) . ?
C2B C3B 1.410(9) . ?
C3B C4B 1.378(9) . ?
C4B C5B 1.380(9) . ?
C5B C6B 1.363(9) . ?
C6B C7B 1.385(9) . ?
C8B C13B 1.386(9) . ?
C8B C9B 1.400(8) . ?
C9B C10B 1.392(9) . ?
C10B C11B 1.357(10) . ?
C11B C12B 1.380(10) . ?
C12B C13B 1.388(9) . ?
C14B C15B 1.396(9) . ?
C14B C19B 1.400(9) . ?
C15B C16B 1.395(9) . ?
C16B C17B 1.376(9) . ?
C17B C18B 1.384(9) . ?
C18B C19B 1.376(9) . ?
C20B C25B 1.375(9) . ?
C20B C21B 1.403(8) . ?
C21B C22B 1.369(10) . ?
C22B C23B 1.382(10) . ?
C23B C24B 1.395(9) . ?
C24B C25B 1.403(9) . ?
C26B C27B 1.405(9) . ?
C26B C31B 1.416(10) . ?
C27B C28B 1.374(10) . ?
C27B C32B 1.505(10) . ?
C28B C29B 1.389(12) . ?
C29B C30B 1.372(11) . ?
C29B C33B 1.524(10) . ?
C30B C31B 1.380(10) . ?
C31B C34B 1.502(10) . ?
C35B C40B 1.395(9) . ?
C35B C36B 1.421(9) . ?
C36B C37B 1.401(9) . ?
C36B C41B 1.484(9) . ?
C37B C38B 1.370(9) . ?
C38B C39B 1.393(10) . ?
C38B C42B 1.526(9) . ?
C39B C40B 1.395(9) . ?
C40B C43B 1.499(9) . ?
C1C C5C 1.289(19) . ?
C1C C2C 1.55(2) . ?
C1C C4C 1.59(2) 2_676 ?
C2C C3C 1.18(2) . ?
C2C C5C 1.28(3) . ?
C3C C4C 1.20(2) . ?
C3C C5C 1.50(2) 2_676 ?
C3C C5C 1.50(2) . ?
C4C C5C 1.26(3) 2_676 ?
C4C C1C 1.59(2) 2_676 ?
C5C C4C 1.26(3) 2_676 ?
C5C C3C 1.50(2) 2_676 ?
C5C C5C 1.77(4) 2_676 ?
