#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007509.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_7007509
loop_
_publ_author_name
'Copsey, May C.'
'Chivers, Tristram'
_publ_section_title
;
 Zinc complexes of anionic NPPN and NP(S)PN ligands and rearrangement
 to the isomeric NPNP and NP(S)NP ligands in mercury complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4114
_journal_page_last               4123
_journal_paper_doi               10.1039/b606527a
_journal_year                    2006
_chemical_formula_moiety         '2(C44 H62 N2 P2 S Zn), 0.5(C6 H14)'
_chemical_formula_sum            'C91 H131 N4 P4 S2 Zn2'
_chemical_formula_weight         1599.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                112.34(3)
_cell_angle_beta                 99.04(3)
_cell_angle_gamma                90.96(3)
_cell_formula_units_Z            2
_cell_length_a                   12.576(3)
_cell_length_b                   19.155(4)
_cell_length_c                   20.483(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4491(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14758
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski and Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14759
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+1.0293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                9159
_reflns_number_total             14758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606527a.txt
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007509
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
Zn1 Zn 0.40654(4) 0.19677(3) 0.22681(3) 0.03413(16) Uani 1 1 d . . .
Zn2 Zn 0.01891(4) 0.68291(3) 0.27573(3) 0.02984(16) Uani 1 1 d . . .
N1 N 0.5151(4) 0.1652(2) 0.2889(2) 0.0327(11) Uani 1 1 d . . .
N2 N 0.5059(3) 0.2729(2) 0.2178(2) 0.0290(9) Uani 1 1 d . . .
N3 N -0.1261(3) 0.6963(2) 0.2287(2) 0.0277(9) Uani 1 1 d . . .
N4 N 0.0969(3) 0.76802(19) 0.2650(2) 0.0286(9) Uani 1 1 d . . .
P1 P 0.64112(10) 0.18273(7) 0.28996(7) 0.0315(3) Uani 1 1 d . . .
P2 P 0.63001(10) 0.28356(7) 0.25855(7) 0.0284(3) Uani 1 1 d . . .
P3 P -0.13090(11) 0.74342(7) 0.17712(7) 0.0316(3) Uani 1 1 d . . .
P4 P 0.02889(11) 0.81553(7) 0.22504(7) 0.0293(3) Uani 1 1 d . . .
S1 S 0.74772(11) 0.19892(8) 0.37526(7) 0.0454(4) Uani 1 1 d . . .
S2 S -0.25441(12) 0.79901(8) 0.16403(8) 0.0459(4) Uani 1 1 d . . .
C1 C 0.4811(5) 0.1300(3) 0.3349(3) 0.0355(15) Uani 1 1 d . . .
C2 C 0.4588(5) 0.1756(3) 0.4030(3) 0.0418(14) Uani 1 1 d . . .
C3 C 0.4244(5) 0.1423(4) 0.4457(3) 0.0539(17) Uani 1 1 d . . .
H3 H 0.4113 0.1735 0.4919 0.065 Uiso 1 1 calc R . .
C4 C 0.4088(5) 0.0668(4) 0.4234(4) 0.0618(18) Uani 1 1 d . . .
H4 H 0.3831 0.0451 0.4533 0.074 Uiso 1 1 calc R . .
C5 C 0.4301(5) 0.0201(3) 0.3567(4) 0.0587(17) Uani 1 1 d . . .
H5 H 0.4203 -0.0334 0.3417 0.070 Uiso 1 1 calc R . .
C6 C 0.4658(4) 0.0511(3) 0.3117(3) 0.0414(13) Uani 1 1 d . . .
C7 C 0.4899(5) -0.0012(3) 0.2398(4) 0.0520(16) Uani 1 1 d . . .
H7 H 0.4928 0.0289 0.2095 0.062 Uiso 1 1 calc R . .
C8 C 0.6009(7) -0.0303(4) 0.2511(4) 0.094(3) Uani 1 1 d . . .
H8A H 0.6001 -0.0597 0.2811 0.141 Uiso 1 1 calc R . .
H8B H 0.6556 0.0128 0.2749 0.141 Uiso 1 1 calc R . .
H8C H 0.6183 -0.0625 0.2046 0.141 Uiso 1 1 calc R . .
C9 C 0.4029(7) -0.0674(3) 0.1998(4) 0.084(3) Uani 1 1 d . . .
H9A H 0.4193 -0.0972 0.1523 0.127 Uiso 1 1 calc R . .
H9B H 0.3321 -0.0476 0.1946 0.127 Uiso 1 1 calc R . .
H9C H 0.4018 -0.0997 0.2271 0.127 Uiso 1 1 calc R . .
C10 C 0.4723(5) 0.2622(3) 0.4310(3) 0.0490(17) Uani 1 1 d . . .
H10 H 0.5069 0.2763 0.3965 0.059 Uiso 1 1 calc R . .
C11 C 0.5461(6) 0.2973(4) 0.5049(3) 0.079(2) Uani 1 1 d . . .
H11A H 0.5144 0.2840 0.5398 0.118 Uiso 1 1 calc R . .
H11B H 0.5536 0.3525 0.5204 0.118 Uiso 1 1 calc R . .
H11C H 0.6174 0.2777 0.5016 0.118 Uiso 1 1 calc R . .
C12 C 0.3613(7) 0.2942(4) 0.4331(5) 0.095(3) Uani 1 1 d . . .
H12A H 0.3178 0.2738 0.3848 0.143 Uiso 1 1 calc R . .
H12B H 0.3706 0.3495 0.4506 0.143 Uiso 1 1 calc R . .
H12C H 0.3244 0.2796 0.4654 0.143 Uiso 1 1 calc R . .
C13 C 0.6856(4) 0.1169(3) 0.2102(3) 0.0328(12) Uani 1 1 d . . .
C14 C 0.6164(5) 0.0895(3) 0.1436(3) 0.0419(14) Uani 1 1 d . . .
H14 H 0.5450 0.1048 0.1397 0.050 Uiso 1 1 calc R . .
C15 C 0.6519(5) 0.0404(3) 0.0838(3) 0.0576(17) Uani 1 1 d . . .
H15 H 0.6042 0.0217 0.0389 0.069 Uiso 1 1 calc R . .
C16 C 0.7557(6) 0.0180(4) 0.0880(4) 0.071(2) Uani 1 1 d . . .
H16 H 0.7798 -0.0151 0.0461 0.085 Uiso 1 1 calc R . .
C17 C 0.8249(5) 0.0443(4) 0.1541(4) 0.0686(19) Uani 1 1 d . . .
H17 H 0.8958 0.0280 0.1580 0.082 Uiso 1 1 calc R . .
C18 C 0.7895(5) 0.0942(3) 0.2139(3) 0.0507(15) Uani 1 1 d . . .
H18 H 0.8376 0.1135 0.2586 0.061 Uiso 1 1 calc R . .
C19 C 0.6686(4) 0.3745(3) 0.3322(3) 0.0333(11) Uani 1 1 d . . .
C20 C 0.6874(4) 0.4364(3) 0.3157(3) 0.0419(13) Uani 1 1 d . . .
H20 H 0.6811 0.4304 0.2670 0.050 Uiso 1 1 calc R . .
C21 C 0.7163(5) 0.5096(3) 0.3715(4) 0.0527(17) Uani 1 1 d . . .
H21 H 0.7310 0.5523 0.3605 0.063 Uiso 1 1 calc R . .
C22 C 0.7225(5) 0.5168(3) 0.4413(4) 0.0573(18) Uani 1 1 d . . .
H22 H 0.7411 0.5652 0.4789 0.069 Uiso 1 1 calc R . .
C23 C 0.7021(6) 0.4552(4) 0.4575(4) 0.0532(19) Uani 1 1 d . . .
H23 H 0.7063 0.4613 0.5061 0.064 Uiso 1 1 calc R . .
C24 C 0.6755(4) 0.3845(3) 0.4035(3) 0.0409(14) Uani 1 1 d . . .
H24 H 0.6618 0.3421 0.4152 0.049 Uiso 1 1 calc R . .
C25 C 0.7320(4) 0.2785(3) 0.2033(3) 0.0360(13) Uani 1 1 d D . .
H25A H 0.7231 0.2280 0.1636 0.043 Uiso 1 1 calc R . .
H25B H 0.7206 0.3169 0.1819 0.043 Uiso 1 1 calc R . .
C26 C 0.8465(4) 0.2919(4) 0.2452(3) 0.0498(18) Uani 1 1 d D . .
H26A H 0.8512 0.2653 0.2785 0.060 Uiso 1 1 calc R . .
H26B H 0.8630 0.3467 0.2743 0.060 Uiso 1 1 calc R . .
C27 C 0.9305(5) 0.2644(4) 0.1970(3) 0.0669(19) Uani 1 1 d D . .
H27A H 1.0028 0.2734 0.2275 0.080 Uiso 1 1 calc R . .
H27B H 0.9158 0.2091 0.1697 0.080 Uiso 1 1 calc R . .
C28 C 0.9325(6) 0.3023(5) 0.1451(5) 0.090(3) Uani 1 1 d D . .
H28A H 0.8646 0.2881 0.1105 0.135 Uiso 1 1 calc R . .
H28B H 0.9932 0.2861 0.1196 0.135 Uiso 1 1 calc R . .
H28C H 0.9411 0.3573 0.1713 0.135 Uiso 1 1 calc R . .
C29 C 0.4654(4) 0.3249(3) 0.1858(3) 0.0309(12) Uani 1 1 d . . .
C30 C 0.4143(5) 0.3881(3) 0.2254(3) 0.0375(15) Uani 1 1 d . . .
C31 C 0.3743(5) 0.4365(3) 0.1924(4) 0.0537(18) Uani 1 1 d . . .
H31 H 0.3408 0.4799 0.2189 0.064 Uiso 1 1 calc R . .
C32 C 0.3821(6) 0.4231(4) 0.1238(4) 0.060(2) Uani 1 1 d . . .
H32 H 0.3543 0.4571 0.1029 0.072 Uiso 1 1 calc R . .
C33 C 0.4308(5) 0.3595(3) 0.0830(3) 0.0509(15) Uani 1 1 d . . .
H33 H 0.4362 0.3509 0.0348 0.061 Uiso 1 1 calc R . .
C34 C 0.4712(4) 0.3088(3) 0.1129(3) 0.0381(12) Uani 1 1 d . . .
C35 C 0.5157(5) 0.2381(3) 0.0649(3) 0.0408(13) Uani 1 1 d . . .
H35 H 0.5540 0.2144 0.0969 0.049 Uiso 1 1 calc R . .
C36 C 0.5975(6) 0.2531(4) 0.0235(4) 0.066(2) Uani 1 1 d . . .
H36A H 0.6295 0.2060 -0.0012 0.099 Uiso 1 1 calc R . .
H36B H 0.6545 0.2911 0.0568 0.099 Uiso 1 1 calc R . .
H36C H 0.5614 0.2719 -0.0119 0.099 Uiso 1 1 calc R . .
C37 C 0.4243(5) 0.1809(3) 0.0144(4) 0.0639(19) Uani 1 1 d . . .
H37A H 0.3819 0.2032 -0.0160 0.096 Uiso 1 1 calc R . .
H37B H 0.3776 0.1671 0.0424 0.096 Uiso 1 1 calc R . .
H37C H 0.4546 0.1355 -0.0158 0.096 Uiso 1 1 calc R . .
C38 C 0.3966(5) 0.4036(3) 0.3013(3) 0.0486(15) Uani 1 1 d . . .
H38 H 0.4445 0.3717 0.3200 0.058 Uiso 1 1 calc R . .
C39 C 0.2801(6) 0.3798(4) 0.3011(5) 0.074(2) Uani 1 1 d . . .
H39A H 0.2307 0.4055 0.2774 0.112 Uiso 1 1 calc R . .
H39B H 0.2687 0.3938 0.3506 0.112 Uiso 1 1 calc R . .
H39C H 0.2660 0.3249 0.2753 0.112 Uiso 1 1 calc R . .
C40 C 0.4245(5) 0.4864(3) 0.3536(3) 0.0622(17) Uani 1 1 d . . .
H40A H 0.4991 0.5022 0.3537 0.093 Uiso 1 1 calc R . .
H40B H 0.4171 0.4912 0.4020 0.093 Uiso 1 1 calc R . .
H40C H 0.3752 0.5188 0.3386 0.093 Uiso 1 1 calc R . .
C41 C 0.2590(6) 0.1490(4) 0.1759(4) 0.0556(19) Uani 1 1 d . . .
C42 C 0.1956(6) 0.1923(5) 0.1385(4) 0.083(2) Uani 1 1 d . . .
H42A H 0.2356 0.1994 0.1038 0.125 Uiso 1 1 calc R . .
H42B H 0.1839 0.2418 0.1738 0.125 Uiso 1 1 calc R . .
H42C H 0.1257 0.1641 0.1134 0.125 Uiso 1 1 calc R . .
C43 C 0.2792(8) 0.0727(4) 0.1198(5) 0.093(3) Uani 1 1 d . . .
H43A H 0.2112 0.0487 0.0874 0.139 Uiso 1 1 calc R . .
H43B H 0.3078 0.0398 0.1440 0.139 Uiso 1 1 calc R . .
H43C H 0.3316 0.0809 0.0922 0.139 Uiso 1 1 calc R . .
C44 C 0.1958(7) 0.1351(7) 0.2290(5) 0.115(4) Uani 1 1 d . . .
H44A H 0.1872 0.1837 0.2669 0.172 Uiso 1 1 calc R . .
H44B H 0.2355 0.1032 0.2504 0.172 Uiso 1 1 calc R . .
H44C H 0.1244 0.1096 0.2035 0.172 Uiso 1 1 calc R . .
C45 C -0.2237(4) 0.6744(3) 0.2475(3) 0.0324(12) Uani 1 1 d . . .
C46 C -0.2854(4) 0.6060(3) 0.2020(3) 0.0378(13) Uani 1 1 d . . .
C47 C -0.3773(5) 0.5850(3) 0.2228(4) 0.0518(16) Uani 1 1 d . . .
H47 H -0.4191 0.5390 0.1926 0.062 Uiso 1 1 calc R . .
C48 C -0.4089(5) 0.6295(3) 0.2864(4) 0.0502(16) Uani 1 1 d . . .
H48 H -0.4724 0.6147 0.2993 0.060 Uiso 1 1 calc R . .
C49 C -0.3480(4) 0.6947(3) 0.3305(3) 0.0458(14) Uani 1 1 d . . .
H49 H -0.3689 0.7243 0.3748 0.055 Uiso 1 1 calc R . .
C50 C -0.2548(4) 0.7199(3) 0.3124(3) 0.0337(12) Uani 1 1 d . . .
C51 C -0.1922(4) 0.7923(3) 0.3639(3) 0.0404(13) Uani 1 1 d . . .
H51 H -0.1295 0.8006 0.3424 0.048 Uiso 1 1 calc R . .
C52 C -0.2604(5) 0.8598(3) 0.3738(4) 0.0575(17) Uani 1 1 d . . .
H52A H -0.3194 0.8556 0.3985 0.086 Uiso 1 1 calc R . .
H52B H -0.2905 0.8601 0.3268 0.086 Uiso 1 1 calc R . .
H52C H -0.2150 0.9069 0.4024 0.086 Uiso 1 1 calc R . .
C53 C -0.1472(5) 0.7894(4) 0.4358(3) 0.0675(18) Uani 1 1 d . . .
H53A H -0.0983 0.8347 0.4647 0.101 Uiso 1 1 calc R . .
H53B H -0.1076 0.7441 0.4284 0.101 Uiso 1 1 calc R . .
H53C H -0.2067 0.7873 0.4609 0.101 Uiso 1 1 calc R . .
C54 C -0.2553(6) 0.5545(4) 0.1306(4) 0.0521(19) Uani 1 1 d . . .
H54 H -0.1798 0.5710 0.1298 0.063 Uiso 1 1 calc R . .
C55 C -0.3304(7) 0.5627(4) 0.0678(3) 0.082(2) Uani 1 1 d . . .
H55A H -0.3033 0.5358 0.0232 0.122 Uiso 1 1 calc R . .
H55B H -0.3325 0.6164 0.0759 0.122 Uiso 1 1 calc R . .
H55C H -0.4033 0.5410 0.0640 0.122 Uiso 1 1 calc R . .
C56 C -0.2583(5) 0.4710(3) 0.1223(4) 0.0641(18) Uani 1 1 d . . .
H56A H -0.2102 0.4667 0.1630 0.096 Uiso 1 1 calc R . .
H56B H -0.2344 0.4401 0.0776 0.096 Uiso 1 1 calc R . .
H56C H -0.3323 0.4530 0.1212 0.096 Uiso 1 1 calc R . .
C57 C -0.0935(4) 0.6855(3) 0.0921(3) 0.0394(13) Uani 1 1 d . . .
C58 C -0.1400(5) 0.6943(3) 0.0292(3) 0.0495(15) Uani 1 1 d . . .
H58 H -0.1942 0.7285 0.0301 0.059 Uiso 1 1 calc R . .
C59 C -0.1055(6) 0.6521(4) -0.0352(3) 0.073(2) Uani 1 1 d . . .
H59 H -0.1379 0.6570 -0.0782 0.088 Uiso 1 1 calc R . .
C60 C -0.0258(7) 0.6040(4) -0.0369(4) 0.070(2) Uani 1 1 d . . .
H60 H -0.0020 0.5770 -0.0808 0.085 Uiso 1 1 calc R . .
C61 C 0.0195(5) 0.5943(3) 0.0235(3) 0.0541(16) Uani 1 1 d . . .
H61 H 0.0749 0.5608 0.0219 0.065 Uiso 1 1 calc R . .
C62 C -0.0154(4) 0.6335(3) 0.0876(3) 0.0399(13) Uani 1 1 d . . .
H62 H 0.0142 0.6249 0.1293 0.048 Uiso 1 1 calc R . .
C63 C 0.0196(4) 0.9145(2) 0.2807(3) 0.0328(11) Uani 1 1 d . . .
C64 C 0.1121(4) 0.9644(3) 0.3008(3) 0.0407(13) Uani 1 1 d . . .
H64 H 0.1781 0.9462 0.2868 0.049 Uiso 1 1 calc R . .
C65 C 0.1071(5) 1.0408(3) 0.3413(3) 0.0492(15) Uani 1 1 d . . .
H65 H 0.1698 1.0749 0.3543 0.059 Uiso 1 1 calc R . .
C66 C 0.0120(5) 1.0675(3) 0.3627(3) 0.0485(16) Uani 1 1 d . . .
H66 H 0.0089 1.1199 0.3898 0.058 Uiso 1 1 calc R . .
C67 C -0.0777(6) 1.0184(3) 0.3450(3) 0.0452(17) Uani 1 1 d . . .
H67 H -0.1425 1.0367 0.3612 0.054 Uiso 1 1 calc R . .
C68 C -0.0753(5) 0.9423(3) 0.3037(3) 0.0360(14) Uani 1 1 d . . .
H68 H -0.1386 0.9089 0.2910 0.043 Uiso 1 1 calc R . .
C69 C 0.0867(4) 0.8245(3) 0.1527(3) 0.0352(12) Uani 1 1 d D . .
H69A H 0.1629 0.8454 0.1716 0.042 Uiso 1 1 calc R . .
H69B H 0.0871 0.7732 0.1154 0.042 Uiso 1 1 calc R . .
C70 C 0.0300(6) 0.8741(4) 0.1172(3) 0.053(2) Uani 1 1 d D . .
H70A H 0.0379 0.9273 0.1519 0.063 Uiso 1 1 calc R . .
H70B H -0.0480 0.8573 0.1022 0.063 Uiso 1 1 calc R . .
C71 C 0.0788(8) 0.8689(4) 0.0517(4) 0.095(3) Uani 1 1 d D . .
H71A H 0.1575 0.8830 0.0663 0.113 Uiso 1 1 calc R . .
H71B H 0.0676 0.8161 0.0158 0.113 Uiso 1 1 calc R . .
C72 C 0.0270(8) 0.9209(5) 0.0184(5) 0.117(3) Uani 1 1 d D . .
H72A H -0.0506 0.9060 0.0029 0.176 Uiso 1 1 calc R . .
H72B H 0.0597 0.9172 -0.0230 0.176 Uiso 1 1 calc R . .
H72C H 0.0384 0.9732 0.0539 0.176 Uiso 1 1 calc R . .
C73 C 0.2093(4) 0.7906(3) 0.2991(3) 0.0320(12) Uani 1 1 d . . .
C74 C 0.2915(4) 0.7617(3) 0.2589(3) 0.0351(12) Uani 1 1 d . . .
C75 C 0.3996(4) 0.7833(3) 0.2940(3) 0.0455(14) Uani 1 1 d . . .
H75 H 0.4568 0.7651 0.2684 0.055 Uiso 1 1 calc R . .
C76 C 0.4227(5) 0.8313(3) 0.3659(3) 0.0516(15) Uani 1 1 d . . .
H76 H 0.4958 0.8463 0.3890 0.062 Uiso 1 1 calc R . .
C77 C 0.3422(5) 0.8570(3) 0.4039(3) 0.0417(15) Uani 1 1 d . . .
H77 H 0.3602 0.8885 0.4535 0.050 Uiso 1 1 calc R . .
C78 C 0.2337(4) 0.8383(3) 0.3720(3) 0.0313(12) Uani 1 1 d . . .
C79 C 0.1495(4) 0.8645(3) 0.4183(3) 0.0337(12) Uani 1 1 d . . .
H79 H 0.0785 0.8585 0.3860 0.040 Uiso 1 1 calc R . .
C80 C 0.1674(5) 0.9466(3) 0.4718(3) 0.0582(17) Uani 1 1 d . . .
H80A H 0.2295 0.9520 0.5093 0.087 Uiso 1 1 calc R . .
H80B H 0.1028 0.9609 0.4934 0.087 Uiso 1 1 calc R . .
H80C H 0.1815 0.9796 0.4469 0.087 Uiso 1 1 calc R . .
C81 C 0.1414(5) 0.8112(3) 0.4593(3) 0.0565(17) Uani 1 1 d . . .
H81A H 0.1206 0.7591 0.4247 0.085 Uiso 1 1 calc R . .
H81B H 0.0869 0.8277 0.4901 0.085 Uiso 1 1 calc R . .
H81C H 0.2116 0.8132 0.4888 0.085 Uiso 1 1 calc R . .
C82 C 0.2686(4) 0.7028(3) 0.1829(3) 0.0430(13) Uani 1 1 d . . .
H82 H 0.1900 0.7015 0.1641 0.052 Uiso 1 1 calc R . .
C83 C 0.2905(6) 0.6239(3) 0.1820(4) 0.068(2) Uani 1 1 d . . .
H83A H 0.2617 0.5854 0.1344 0.102 Uiso 1 1 calc R . .
H83B H 0.2552 0.6150 0.2179 0.102 Uiso 1 1 calc R . .
H83C H 0.3686 0.6210 0.1933 0.102 Uiso 1 1 calc R . .
C84 C 0.3317(7) 0.7195(4) 0.1313(4) 0.068(3) Uani 1 1 d . . .
H84A H 0.3167 0.7695 0.1311 0.103 Uiso 1 1 calc R . .
H84B H 0.3094 0.6808 0.0828 0.103 Uiso 1 1 calc R . .
H84C H 0.4093 0.7189 0.1470 0.103 Uiso 1 1 calc R . .
C85 C 0.0535(6) 0.5270(3) 0.2308(4) 0.0533(17) Uani 1 1 d . . .
H85A H 0.1207 0.5305 0.2132 0.080 Uiso 1 1 calc R . .
H85B H -0.0082 0.5273 0.1952 0.080 Uiso 1 1 calc R . .
H85C H 0.0478 0.4798 0.2388 0.080 Uiso 1 1 calc R . .
C86 C 0.0537(4) 0.5945(3) 0.3013(3) 0.0357(12) Uani 1 1 d . . .
C87 C 0.1590(5) 0.6008(3) 0.3507(3) 0.0602(17) Uani 1 1 d . . .
H87A H 0.1689 0.5525 0.3560 0.090 Uiso 1 1 calc R . .
H87B H 0.1577 0.6409 0.3977 0.090 Uiso 1 1 calc R . .
H87C H 0.2187 0.6132 0.3304 0.090 Uiso 1 1 calc R . .
C88 C -0.0404(5) 0.5756(4) 0.3341(4) 0.0610(19) Uani 1 1 d . . .
H88A H -0.1092 0.5721 0.3025 0.092 Uiso 1 1 calc R . .
H88B H -0.0406 0.6156 0.3813 0.092 Uiso 1 1 calc R . .
H88C H -0.0310 0.5271 0.3392 0.092 Uiso 1 1 calc R . .
C90 C 0.9969(7) 0.5422(3) 0.5050(5) 0.122(4) Uani 1 1 d D . .
H90A H 1.0677 0.5614 0.5003 0.147 Uiso 1 1 calc R . .
H90B H 0.9426 0.5445 0.4654 0.147 Uiso 1 1 calc R . .
C91 C 0.9679(8) 0.5958(5) 0.5765(4) 0.125(4) Uani 1 1 d D . .
H91A H 1.0234 0.5963 0.6168 0.151 Uiso 1 1 calc R . .
H91B H 0.8975 0.5775 0.5825 0.151 Uiso 1 1 calc R . .
C92 C 0.9617(8) 0.6779(5) 0.5778(6) 0.160(5) Uani 1 1 d D . .
H92A H 1.0124 0.6864 0.5492 0.241 Uiso 1 1 calc R . .
H92B H 0.9808 0.7148 0.6273 0.241 Uiso 1 1 calc R . .
H92C H 0.8881 0.6839 0.5575 0.241 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Zn1 N2 95.71(17) . . ?
N1 Zn1 C41 129.4(3) . . ?
N2 Zn1 C41 133.6(2) . . ?
N4 Zn2 C86 138.44(19) . . ?
N4 Zn2 N3 95.92(15) . . ?
C86 Zn2 N3 124.53(18) . . ?
C1 N1 P1 121.1(4) . . ?
C1 N1 Zn1 120.4(4) . . ?
P1 N1 Zn1 118.4(2) . . ?
C29 N2 P2 120.9(3) . . ?
C29 N2 Zn1 120.9(3) . . ?
P2 N2 Zn1 117.4(2) . . ?
C45 N3 P3 120.6(3) . . ?
C45 N3 Zn2 121.0(3) . . ?
P3 N3 Zn2 117.8(2) . . ?
C73 N4 P4 121.7(3) . . ?
C73 N4 Zn2 119.8(3) . . ?
P4 N4 Zn2 118.1(2) . . ?
N1 P1 C13 111.6(2) . . ?
N1 P1 S1 120.42(18) . . ?
C13 P1 S1 110.66(19) . . ?
N1 P1 P2 99.39(16) . . ?
C13 P1 P2 98.00(17) . . ?
S1 P1 P2 114.04(8) . . ?
N2 P2 C19 114.6(2) . . ?
N2 P2 C25 115.3(2) . . ?
C19 P2 C25 102.3(2) . . ?
N2 P2 P1 102.65(14) . . ?
C19 P2 P1 114.77(18) . . ?
C25 P2 P1 107.48(19) . . ?
N3 P3 C57 110.2(2) . . ?
N3 P3 S2 120.97(16) . . ?
C57 P3 S2 111.6(2) . . ?
N3 P3 P4 99.67(14) . . ?
C57 P3 P4 96.45(18) . . ?
S2 P3 P4 114.77(8) . . ?
N4 P4 C69 114.2(2) . . ?
N4 P4 C63 115.3(2) . . ?
C69 P4 C63 101.1(2) . . ?
N4 P4 P3 102.55(14) . . ?
C69 P4 P3 108.29(18) . . ?
C63 P4 P3 115.69(18) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 N1 121.1(5) . . ?
C2 C1 N1 120.0(5) . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 C10 118.7(6) . . ?
C1 C2 C10 121.4(5) . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.1(5) . . ?
C5 C6 C7 119.2(5) . . ?
C1 C6 C7 121.7(5) . . ?
C6 C7 C8 109.1(6) . . ?
C6 C7 C9 112.8(5) . . ?
C8 C7 C9 110.8(6) . . ?
C6 C7 H7 108.0 . . ?
C8 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 110.0(5) . . ?
C2 C10 C11 112.2(6) . . ?
C12 C10 C11 111.1(6) . . ?
C2 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.6(5) . . ?
C18 C13 P1 120.6(4) . . ?
C14 C13 P1 120.8(4) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C24 119.1(5) . . ?
C20 C19 P2 117.9(4) . . ?
C24 C19 P2 122.9(4) . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.5(6) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 P2 112.8(4) . . ?
C26 C25 H25A 109.0 . . ?
P2 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
P2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 112.8(5) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 113.8(6) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.6(5) . . ?
C30 C29 N2 120.0(5) . . ?
C34 C29 N2 119.3(4) . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 C38 119.0(6) . . ?
C29 C30 C38 122.5(5) . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.7(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 118.3(5) . . ?
C33 C34 C35 118.1(5) . . ?
C29 C34 C35 123.5(4) . . ?
C34 C35 C36 114.2(5) . . ?
C34 C35 C37 110.7(5) . . ?
C36 C35 C37 110.8(5) . . ?
C34 C35 H35 106.9 . . ?
C36 C35 H35 106.9 . . ?
C37 C35 H35 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 110.6(6) . . ?
C30 C38 C40 114.2(5) . . ?
C39 C38 C40 109.0(5) . . ?
C30 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 108.7(7) . . ?
C42 C41 C44 110.2(7) . . ?
C43 C41 C44 109.4(8) . . ?
C42 C41 Zn1 114.7(5) . . ?
C43 C41 Zn1 104.2(5) . . ?
C44 C41 Zn1 109.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.2(5) . . ?
C50 C45 N3 119.8(4) . . ?
C46 C45 N3 120.0(5) . . ?
C47 C46 C45 118.7(5) . . ?
C47 C46 C54 119.0(5) . . ?
C45 C46 C54 122.3(5) . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.3(5) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 122.1(6) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C45 C50 C49 118.1(5) . . ?
C45 C50 C51 123.1(5) . . ?
C49 C50 C51 118.8(5) . . ?
C50 C51 C53 112.7(5) . . ?
C50 C51 C52 111.2(5) . . ?
C53 C51 C52 110.5(5) . . ?
C50 C51 H51 107.4 . . ?
C53 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 C55 110.4(6) . . ?
C46 C54 C56 111.6(5) . . ?
C55 C54 C56 110.4(5) . . ?
C46 C54 H54 108.1 . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.3(5) . . ?
C62 C57 P3 121.6(4) . . ?
C58 C57 P3 120.1(4) . . ?
C59 C58 C57 119.1(6) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C60 C59 C58 120.9(7) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C61 C60 C59 120.7(6) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 119.7(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C57 121.2(6) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C68 C63 C64 119.0(4) . . ?
C68 C63 P4 122.9(4) . . ?
C64 C63 P4 118.1(4) . . ?
C65 C64 C63 119.7(5) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.5(5) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 119.9(5) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.7(6) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C63 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C70 C69 P4 116.0(4) . . ?
C70 C69 H69A 108.3 . . ?
P4 C69 H69A 108.3 . . ?
C70 C69 H69B 108.3 . . ?
P4 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C69 C70 C71 110.3(5) . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C71 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 110.6(6) . . ?
C72 C71 H71A 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 121.5(5) . . ?
C78 C73 N4 119.2(5) . . ?
C74 C73 N4 119.2(4) . . ?
C75 C74 C73 117.8(5) . . ?
C75 C74 C82 118.9(5) . . ?
C73 C74 C82 122.9(4) . . ?
C76 C75 C74 120.1(5) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.9(5) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C78 121.6(6) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C73 118.0(5) . . ?
C77 C78 C79 118.5(5) . . ?
C73 C78 C79 123.2(5) . . ?
C78 C79 C80 115.6(4) . . ?
C78 C79 C81 108.4(4) . . ?
C80 C79 C81 109.4(5) . . ?
C78 C79 H79 107.7 . . ?
C80 C79 H79 107.7 . . ?
C81 C79 H79 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 C83 110.5(5) . . ?
C74 C82 C84 114.3(5) . . ?
C83 C82 C84 109.4(5) . . ?
C74 C82 H82 107.4 . . ?
C83 C82 H82 107.4 . . ?
C84 C82 H82 107.4 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C85 108.4(5) . . ?
C87 C86 C88 109.1(5) . . ?
C85 C86 C88 106.1(5) . . ?
C87 C86 Zn2 117.6(4) . . ?
C85 C86 Zn2 106.6(4) . . ?
C88 C86 Zn2 108.4(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C90 C90 115.9(9) . 2_766 ?
C91 C90 H90A 108.3 . . ?
C90 C90 H90A 108.3 2_766 . ?
C91 C90 H90B 108.3 . . ?
C90 C90 H90B 108.3 2_766 . ?
H90A C90 H90B 107.4 . . ?
C90 C91 C92 110.0(7) . . ?
C90 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
C90 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
H91A C91 H91B 108.2 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
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 1.979(5) . ?
Zn1 N2 1.986(4) . ?
Zn1 C41 1.995(7) . ?
Zn2 N4 1.989(3) . ?
Zn2 C86 1.990(5) . ?
Zn2 N3 1.993(4) . ?
N1 C1 1.457(7) . ?
N1 P1 1.609(5) . ?
N2 C29 1.445(6) . ?
N2 P2 1.620(4) . ?
N3 C45 1.445(6) . ?
N3 P3 1.624(4) . ?
N4 C73 1.453(6) . ?
N4 P4 1.613(4) . ?
P1 C13 1.821(5) . ?
P1 S1 1.945(2) . ?
P1 P2 2.2559(18) . ?
P2 C19 1.813(5) . ?
P2 C25 1.821(5) . ?
P3 C57 1.814(5) . ?
P3 S2 1.939(2) . ?
P3 P4 2.273(2) . ?
P4 C69 1.813(5) . ?
P4 C63 1.821(5) . ?
C1 C6 1.400(8) . ?
C1 C2 1.411(8) . ?
C2 C3 1.377(8) . ?
C2 C10 1.531(8) . ?
C3 C4 1.342(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(8) . ?
C7 C8 1.529(9) . ?
C7 C9 1.536(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.535(10) . ?
C10 C11 1.540(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.384(7) . ?
C13 C14 1.401(7) . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.378(7) . ?
C19 C24 1.387(7) . ?
C20 C21 1.427(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.519(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.406(8) . ?
C29 C34 1.421(7) . ?
C30 C31 1.398(8) . ?
C30 C38 1.521(9) . ?
C31 C32 1.348(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.515(7) . ?
C35 C36 1.521(8) . ?
C35 C37 1.522(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.527(9) . ?
C38 C40 1.536(7) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.490(10) . ?
C41 C43 1.532(11) . ?
C41 C44 1.539(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.404(7) . ?
C45 C46 1.415(7) . ?
C46 C47 1.396(8) . ?
C46 C54 1.531(8) . ?
C47 C48 1.382(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.499(7) . ?
C51 C53 1.516(8) . ?
C51 C52 1.529(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.532(9) . ?
C54 C56 1.543(8) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.398(7) . ?
C57 C58 1.402(8) . ?
C58 C59 1.400(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.360(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.391(7) . ?
C63 C64 1.396(7) . ?
C64 C65 1.388(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.366(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.524(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.531(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.509(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C78 1.402(7) . ?
C73 C74 1.413(7) . ?
C74 C75 1.409(7) . ?
C74 C82 1.514(7) . ?
C75 C76 1.388(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.359(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.499(8) . ?
C79 C80 1.525(7) . ?
C79 C81 1.561(7) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.535(7) . ?
C82 C84 1.537(8) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.530(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.506(8) . ?
C86 C88 1.551(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 C91 1.541(8) . ?
C90 C90 1.555(9) 2_766 ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.567(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
