#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000856.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_7000856
loop_
_publ_author_name
'Humphrey, Simon M.'
'Allan, Phoebe K.'
'Oungoulian, Shaunt E.'
'Ironside, Matthew S.'
'Wise, Erica R.'
_publ_section_title
;
 Metal--organophosphine and metal--organophosphonium frameworks with
 layered honeycomb-like structures
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2298
_journal_page_last               2305
_journal_paper_doi               10.1039/b820038f
_journal_year                    2009
_chemical_formula_moiety         'C47 H33 N O14 P2 Zn2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C50 H44 N2 O17 P2 Zn2'
_chemical_formula_weight         1137.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1402(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5705(2)
_cell_length_b                   25.2421(4)
_cell_length_c                   16.0875(2)
_cell_measurement_reflns_used    36093
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     5654.03(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0596
_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)+(0.0980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                6483
_reflns_number_total             9918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820038f.txt
_cod_data_source_block           sh0702b
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn -0.22370(4) 0.28185(2) 1.30396(3) 0.05246(19) Uani 1 1 d . . .
Zn2 Zn 0.15199(3) 0.02243(2) 0.67243(3) 0.04536(18) Uani 1 1 d . . .
P2 P 0.18690(8) 0.23442(5) 1.81270(7) 0.0404(3) Uani 1 1 d . . .
P1 P -0.25061(8) 0.00994(5) 0.97555(7) 0.0437(3) Uani 1 1 d . . .
C1 C -0.2356(3) 0.07234(17) 1.0329(3) 0.0413(10) Uani 1 1 d . . .
C1P C -0.2385(3) -0.04333(18) 1.0501(3) 0.0526(11) Uani 1 1 d . . .
H1PA H -0.2854 -0.0392 1.0826 0.079 Uiso 1 1 calc R . .
H1PB H -0.1734 -0.0433 1.0907 0.079 Uiso 1 1 calc R . .
H1PC H -0.2500 -0.0769 1.0181 0.079 Uiso 1 1 calc R . .
C2 C -0.1969(3) 0.07357(19) 1.1223(3) 0.0543(12) Uani 1 1 d . . .
H2A H -0.1746 0.0419 1.1537 0.065 Uiso 1 1 calc R . .
C2P C 0.1504(3) 0.17075(17) 1.8393(3) 0.0504(11) Uani 1 1 d . . .
H2PA H 0.0828 0.1721 1.8382 0.076 Uiso 1 1 calc R . .
H2PB H 0.1901 0.1605 1.8976 0.076 Uiso 1 1 calc R . .
H2PC H 0.1583 0.1447 1.7968 0.076 Uiso 1 1 calc R . .
C3 C -0.1910(3) 0.1215(2) 1.1655(3) 0.0597(13) Uani 1 1 d . . .
H3A H -0.1623 0.1228 1.2267 0.072 Uiso 1 1 calc R . .
C4 C -0.2261(3) 0.16737(19) 1.1211(3) 0.0497(11) Uani 1 1 d . . .
C5 C -0.2626(3) 0.1649(2) 1.0316(3) 0.0559(12) Uani 1 1 d . . .
H5A H -0.2848 0.1966 1.0002 0.067 Uiso 1 1 calc R . .
C6 C -0.2678(3) 0.11871(19) 0.9872(3) 0.0521(11) Uani 1 1 d . . .
H6A H -0.2932 0.1181 0.9256 0.063 Uiso 1 1 calc R . .
C7 C -0.2310(4) 0.2184(2) 1.1689(4) 0.0624(14) Uani 1 1 d . . .
C8 C -0.1677(3) 0.00369(18) 0.9126(3) 0.0463(11) Uani 1 1 d . . .
C9 C -0.1800(4) -0.0364(2) 0.8525(4) 0.0774(17) Uani 1 1 d . . .
H9A H -0.2262 -0.0632 0.8508 0.093 Uiso 1 1 calc R . .
C10 C -0.1267(4) -0.0385(2) 0.7949(4) 0.0780(18) Uani 1 1 d . . .
H10A H -0.1373 -0.0659 0.7526 0.094 Uiso 1 1 calc R . .
C11 C -0.0567(3) 0.00028(18) 0.7993(3) 0.0482(11) Uani 1 1 d . . .
C12 C -0.0424(3) 0.03869(17) 0.8616(3) 0.0443(10) Uani 1 1 d . . .
H12A H 0.0065 0.0643 0.8659 0.053 Uiso 1 1 calc R . .
C13 C -0.0968(3) 0.04131(19) 0.9185(3) 0.0485(11) Uani 1 1 d . . .
H13A H -0.0859 0.0685 0.9612 0.058 Uiso 1 1 calc R . .
C14 C -0.0054(3) 0.0019(2) 0.7315(3) 0.0515(11) Uani 1 1 d . . .
C15 C -0.3682(3) 0.00910(18) 0.8977(3) 0.0448(11) Uani 1 1 d . . .
C16 C -0.4456(3) -0.0119(2) 0.9192(3) 0.0562(12) Uani 1 1 d . . .
H16A H -0.4364 -0.0294 0.9733 0.067 Uiso 1 1 calc R . .
C17 C -0.5365(3) -0.0072(2) 0.8615(3) 0.0617(14) Uani 1 1 d . . .
H17A H -0.5899 -0.0207 0.8772 0.074 Uiso 1 1 calc R . .
C18 C -0.5512(3) 0.0164(2) 0.7822(3) 0.0604(13) Uani 1 1 d . . .
C19 C -0.4730(4) 0.0353(3) 0.7595(3) 0.0780(17) Uani 1 1 d . . .
H19A H -0.4821 0.0506 0.7038 0.094 Uiso 1 1 calc R . .
C20 C -0.3830(3) 0.0321(2) 0.8162(3) 0.0690(15) Uani 1 1 d . . .
H20A H -0.3300 0.0457 0.8000 0.083 Uiso 1 1 calc R . .
C21 C -0.6517(4) 0.0219(3) 0.7210(4) 0.0778(18) Uani 1 1 d . . .
C22 C 0.1136(3) 0.25662(17) 1.7074(2) 0.0406(10) Uani 1 1 d . . .
C23 C 0.0202(3) 0.23839(19) 1.6752(3) 0.0501(11) Uani 1 1 d . . .
H23A H -0.0054 0.2145 1.7083 0.060 Uiso 1 1 calc R . .
C24 C -0.0352(3) 0.25523(19) 1.5946(3) 0.0511(11) Uani 1 1 d . . .
H24A H -0.0994 0.2428 1.5724 0.061 Uiso 1 1 calc R . .
C25 C 0.0006(3) 0.28983(17) 1.5454(3) 0.0426(10) Uani 1 1 d . . .
C26 C 0.0923(3) 0.30976(17) 1.5800(3) 0.0458(10) Uani 1 1 d . . .
H26A H 0.1165 0.3355 1.5488 0.055 Uiso 1 1 calc R . .
C27 C 0.1488(3) 0.29209(18) 1.6602(3) 0.0494(11) Uani 1 1 d . . .
H27A H 0.2128 0.3047 1.6827 0.059 Uiso 1 1 calc R . .
C28 C -0.0592(3) 0.30580(17) 1.4541(3) 0.0393(10) Uani 1 1 d . . .
C29 C 0.3113(3) 0.23142(17) 1.8159(3) 0.0430(10) Uani 1 1 d . . .
C30 C 0.3491(3) 0.1854(2) 1.7912(3) 0.0553(12) Uani 1 1 d . . .
H30A H 0.3094 0.1552 1.7730 0.066 Uiso 1 1 calc R . .
C31 C 0.4444(3) 0.1837(2) 1.7931(3) 0.0621(13) Uani 1 1 d . . .
H31A H 0.4699 0.1522 1.7764 0.074 Uiso 1 1 calc R . .
C32 C 0.5029(3) 0.2273(2) 1.8191(3) 0.0594(13) Uani 1 1 d . . .
C33 C 0.4660(4) 0.2719(2) 1.8432(4) 0.0694(15) Uani 1 1 d . . .
H33A H 0.5063 0.3018 1.8615 0.083 Uiso 1 1 calc R . .
C34 C 0.3702(3) 0.2749(2) 1.8418(3) 0.0595(13) Uani 1 1 d . . .
H34A H 0.3455 0.3067 1.8585 0.071 Uiso 1 1 calc R . .
C35 C 0.6080(4) 0.2262(3) 1.8201(4) 0.0730(17) Uani 1 1 d . . .
C36 C 0.1729(3) 0.28116(17) 1.8919(3) 0.0436(10) Uani 1 1 d . . .
C37 C 0.2175(4) 0.27221(19) 1.9782(3) 0.0566(12) Uani 1 1 d . . .
H37A H 0.2553 0.2412 1.9954 0.068 Uiso 1 1 calc R . .
C38 C 0.2081(3) 0.30792(19) 2.0408(3) 0.0562(12) Uani 1 1 d . . .
H38A H 0.2399 0.3014 2.1006 0.067 Uiso 1 1 calc R . .
C39 C 0.1528(3) 0.35267(17) 2.0166(3) 0.0457(10) Uani 1 1 d . . .
C40 C 0.1077(3) 0.36195(19) 1.9296(3) 0.0586(13) Uani 1 1 d . . .
H40A H 0.0702 0.3931 1.9126 0.070 Uiso 1 1 calc R . .
C41 C 0.1164(3) 0.32669(19) 1.8672(3) 0.0561(12) Uani 1 1 d . . .
H41A H 0.0842 0.3332 1.8076 0.067 Uiso 1 1 calc R . .
C42 C 0.1469(3) 0.3920(2) 2.0859(3) 0.0473(11) Uani 1 1 d . . .
O1 O -0.2766(4) 0.25581(19) 1.1293(3) 0.1088(15) Uani 1 1 d . . .
O2 O -0.1883(3) 0.21927(15) 1.2480(3) 0.0804(11) Uani 1 1 d . . .
O3 O -0.0440(3) -0.01679(17) 0.6575(3) 0.0852(12) Uani 1 1 d . . .
O4 O 0.0743(2) 0.02602(11) 0.75251(18) 0.0458(7) Uani 1 1 d . . .
O5 O -0.6617(3) 0.0283(3) 0.6432(3) 0.176(3) Uani 1 1 d . . .
O6 O -0.7176(2) 0.01943(13) 0.7547(2) 0.0602(9) Uani 1 1 d . . .
O7 O -0.1358(2) 0.27972(13) 1.42390(18) 0.0522(8) Uani 1 1 d . . .
O8 O -0.0287(2) 0.34101(13) 1.4172(2) 0.0599(9) Uani 1 1 d . . .
O9 O 0.6585(3) 0.2649(2) 1.8466(4) 0.1170(18) Uani 1 1 d . . .
O10 O 0.6395(3) 0.1865(2) 1.7942(3) 0.0878(13) Uani 1 1 d . . .
O11 O 0.1722(2) 0.37796(13) 2.1624(2) 0.0607(9) Uani 1 1 d . . .
O12 O 0.1174(2) 0.43824(13) 2.06070(18) 0.0526(8) Uani 1 1 d . . .
O13 O -0.1622(2) 0.34540(14) 1.2646(2) 0.0714(10) Uani 1 1 d . . .
N100 N 0.1311(3) -0.10727(17) 0.5153(3) 0.0641(11) Uani 1 1 d . . .
O100 O 0.1487(3) -0.05164(14) 0.6271(2) 0.0668(9) Uani 1 1 d . . .
C102 C 0.1825(7) -0.1487(3) 0.5702(5) 0.128(3) Uani 1 1 d . . .
H10B H 0.2023 -0.1366 0.6308 0.191 Uiso 1 1 calc R . .
H10C H 0.2395 -0.1580 0.5528 0.191 Uiso 1 1 calc R . .
H10D H 0.1410 -0.1798 0.5646 0.191 Uiso 1 1 calc R . .
C101 C 0.0929(5) -0.1174(3) 0.4233(4) 0.0853(17) Uani 1 1 d . . .
H10E H 0.0640 -0.0849 0.3935 0.128 Uiso 1 1 calc R . .
H10F H 0.0439 -0.1452 0.4135 0.128 Uiso 1 1 calc R . .
H10G H 0.1448 -0.1290 0.4003 0.128 Uiso 1 1 calc R . .
C100 C 0.1188(3) -0.0617(2) 0.5491(3) 0.0556(12) Uani 1 1 d . . .
H100 H 0.0847 -0.0348 0.5111 0.083 Uiso 1 1 calc R . .
O110 O 0.3100(3) 0.35051(18) 0.5615(3) 0.1037(15) Uani 1 1 d D . .
N110 N 0.4722(3) 0.3478(2) 0.6149(4) 0.1003(17) Uani 1 1 d D . .
C110 C 0.3844(4) 0.3551(3) 0.6212(5) 0.097(2) Uani 1 1 d D . .
H11A H 0.3788 0.3647 0.6766 0.116 Uiso 1 1 calc R . .
C112 C 0.5586(4) 0.3548(3) 0.6884(5) 0.113(2) Uani 1 1 d D . .
H11B H 0.5402 0.3609 0.7415 0.169 Uiso 1 1 calc R . .
H11C H 0.5950 0.3853 0.6775 0.169 Uiso 1 1 calc R . .
H11D H 0.5984 0.3229 0.6954 0.169 Uiso 1 1 calc R . .
C111 C 0.4848(6) 0.3345(6) 0.5322(7) 0.245(8) Uani 1 1 d D . .
H11E H 0.4217 0.3310 0.4888 0.368 Uiso 1 1 calc R . .
H11F H 0.5195 0.3008 0.5370 0.368 Uiso 1 1 calc R . .
H11G H 0.5216 0.3625 0.5144 0.368 Uiso 1 1 calc R . .
O200 O 0.2420(4) 0.4890(2) 0.9424(3) 0.1210(17) Uani 1 1 d . . .
O201 O 0.2755(4) 0.57646(19) 0.8315(3) 0.1140(16) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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_
_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 Zn1 O7 104.09(16) . . ?
O2 Zn1 O13 107.07(15) . . ?
O7 Zn1 O13 96.17(13) . . ?
O2 Zn1 O10 129.91(18) . 4_465 ?
O7 Zn1 O10 114.14(14) . 4_465 ?
O13 Zn1 O10 99.90(18) . 4_465 ?
O2 Zn1 O9 92.46(16) . 4_465 ?
O7 Zn1 O9 91.16(15) . 4_465 ?
O13 Zn1 O9 156.66(17) . 4_465 ?
O10 Zn1 O9 57.03(18) 4_465 4_465 ?
O2 Zn1 C35 111.93(19) . 4_465 ?
O7 Zn1 C35 105.35(16) . 4_465 ?
O13 Zn1 C35 128.5(2) . 4_465 ?
O10 Zn1 C35 28.55(19) 4_465 4_465 ?
O9 Zn1 C35 28.54(19) 4_465 4_465 ?
O4 Zn2 O6 101.02(13) . 1_655 ?
O4 Zn2 O12 122.20(12) . 4_564 ?
O6 Zn2 O12 124.35(13) 1_655 4_564 ?
O4 Zn2 O100 109.10(13) . . ?
O6 Zn2 O100 97.09(14) 1_655 . ?
O12 Zn2 O100 99.51(14) 4_564 . ?
O4 Zn2 C42 112.97(13) . 4_564 ?
O6 Zn2 C42 105.37(14) 1_655 4_564 ?
O12 Zn2 C42 29.07(13) 4_564 4_564 ?
O100 Zn2 C42 126.63(15) . 4_564 ?
C2P P2 C36 108.5(2) . . ?
C2P P2 C29 108.9(2) . . ?
C36 P2 C29 109.4(2) . . ?
C2P P2 C22 111.7(2) . . ?
C36 P2 C22 107.66(19) . . ?
C29 P2 C22 110.63(18) . . ?
C1P P1 C8 111.4(2) . . ?
C1P P1 C15 110.2(2) . . ?
C8 P1 C15 105.5(2) . . ?
C1P P1 C1 110.0(2) . . ?
C8 P1 C1 111.36(19) . . ?
C15 P1 C1 108.24(19) . . ?
C2 C1 C6 120.2(4) . . ?
C2 C1 P1 120.1(3) . . ?
C6 C1 P1 119.6(3) . . ?
P1 C1P H1PA 109.5 . . ?
P1 C1P H1PB 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
P1 C1P H1PC 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
P2 C2P H2PA 109.5 . . ?
P2 C2P H2PB 109.5 . . ?
H2PA C2P H2PB 109.5 . . ?
P2 C2P H2PC 109.5 . . ?
H2PA C2P H2PC 109.5 . . ?
H2PB C2P H2PC 109.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C7 121.2(5) . . ?
C5 C4 C7 120.4(5) . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
O1 C7 O2 123.6(6) . . ?
O1 C7 C4 119.6(5) . . ?
O2 C7 C4 116.8(6) . . ?
C9 C8 C13 119.5(4) . . ?
C9 C8 P1 119.4(3) . . ?
C13 C8 P1 120.8(3) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C14 121.1(4) . . ?
C10 C11 C14 119.7(4) . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C12 C13 C8 119.0(4) . . ?
C12 C13 H13A 120.5 . . ?
C8 C13 H13A 120.5 . . ?
O3 C14 O4 123.8(4) . . ?
O3 C14 C11 120.3(4) . . ?
O4 C14 C11 115.7(4) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 P1 120.7(3) . . ?
C20 C15 P1 120.2(3) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 C21 120.2(4) . . ?
C19 C18 C21 120.9(5) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
O5 C21 O6 125.5(5) . . ?
O5 C21 C18 118.5(5) . . ?
O6 C21 C18 116.1(5) . . ?
C27 C22 C23 119.9(4) . . ?
C27 C22 P2 120.6(3) . . ?
C23 C22 P2 119.5(3) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 C28 121.0(4) . . ?
C26 C25 C28 120.1(4) . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
O8 C28 O7 126.8(4) . . ?
O8 C28 C25 118.3(4) . . ?
O7 C28 C25 114.9(4) . . ?
C34 C29 C30 119.0(4) . . ?
C34 C29 P2 120.5(4) . . ?
C30 C29 P2 120.5(3) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 C35 119.7(6) . . ?
C31 C32 C35 121.1(6) . . ?
C32 C33 C34 121.5(5) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C29 C34 C33 119.6(5) . . ?
C29 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
O9 C35 O10 121.6(6) . . ?
O9 C35 C32 119.3(7) . . ?
O10 C35 C32 119.1(6) . . ?
O9 C35 Zn1 66.5(4) . 4_666 ?
O10 C35 Zn1 55.3(3) . 4_666 ?
C32 C35 Zn1 172.9(5) . 4_666 ?
C37 C36 C41 119.2(4) . . ?
C37 C36 P2 119.6(3) . . ?
C41 C36 P2 121.2(3) . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 C42 119.0(4) . . ?
C40 C39 C42 121.5(4) . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C36 119.8(4) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?
O11 C42 O12 124.0(4) . . ?
O11 C42 C39 118.9(4) . . ?
O12 C42 C39 117.1(4) . . ?
O11 C42 Zn2 75.3(3) . 4_567 ?
O12 C42 Zn2 49.5(2) . 4_567 ?
C39 C42 Zn2 162.7(3) . 4_567 ?
C7 O2 Zn1 111.4(4) . . ?
C14 O4 Zn2 117.8(3) . . ?
C21 O6 Zn2 115.1(3) . 1_455 ?
C28 O7 Zn1 127.3(3) . . ?
C35 O9 Zn1 85.0(5) . 4_666 ?
C35 O10 Zn1 96.1(4) . 4_666 ?
C42 O12 Zn2 101.5(3) . 4_567 ?
C100 N100 C102 119.9(5) . . ?
C100 N100 C101 121.6(5) . . ?
C102 N100 C101 118.5(5) . . ?
C100 O100 Zn2 121.9(3) . . ?
N100 C102 H10B 109.5 . . ?
N100 C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N100 C102 H10D 109.5 . . ?
H10B C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
N100 C101 H10E 109.5 . . ?
N100 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N100 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
O100 C100 N100 123.8(5) . . ?
O100 C100 H100 118.1 . . ?
N100 C100 H100 118.1 . . ?
C110 N110 C111 119.5(6) . . ?
C110 N110 C112 122.8(6) . . ?
C111 N110 C112 117.6(6) . . ?
O110 C110 N110 125.4(7) . . ?
O110 C110 H11A 117.3 . . ?
N110 C110 H11A 117.3 . . ?
N110 C112 H11B 109.5 . . ?
N110 C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N110 C112 H11D 109.5 . . ?
H11B C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
N110 C111 H11E 109.5 . . ?
N110 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N110 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 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 O2 1.961(4) . ?
Zn1 O7 1.977(3) . ?
Zn1 O13 2.028(3) . ?
Zn1 O10 2.109(4) 4_465 ?
Zn1 O9 2.346(5) 4_465 ?
Zn1 C35 2.549(6) 4_465 ?
Zn2 O4 1.952(3) . ?
Zn2 O6 1.971(3) 1_655 ?
Zn2 O12 1.984(3) 4_564 ?
Zn2 O100 2.002(3) . ?
Zn2 C42 2.559(5) 4_564 ?
P2 C2P 1.784(4) . ?
P2 C36 1.792(4) . ?
P2 C29 1.799(4) . ?
P2 C22 1.805(4) . ?
P1 C1P 1.776(4) . ?
P1 C8 1.797(4) . ?
P1 C15 1.799(4) . ?
P1 C1 1.806(4) . ?
C1 C2 1.381(6) . ?
C1 C6 1.388(6) . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C2 C3 1.386(6) . ?
C2 H2A 0.9500 . ?
C2P H2PA 0.9800 . ?
C2P H2PB 0.9800 . ?
C2P H2PC 0.9800 . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(6) . ?
C4 C7 1.512(7) . ?
C5 C6 1.358(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O1 1.220(7) . ?
C7 O2 1.242(6) . ?
C8 C9 1.374(7) . ?
C8 C13 1.386(6) . ?
C9 C10 1.374(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.401(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.366(6) . ?
C11 C14 1.493(6) . ?
C12 C13 1.378(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 O3 1.249(6) . ?
C14 O4 1.266(5) . ?
C15 C16 1.379(6) . ?
C15 C20 1.391(6) . ?
C16 C17 1.380(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(7) . ?
C18 C21 1.511(7) . ?
C19 C20 1.361(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 O5 1.229(6) . ?
C21 O6 1.233(6) . ?
C22 C27 1.368(6) . ?
C22 C23 1.384(6) . ?
C23 C24 1.378(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(6) . ?
C25 C28 1.526(6) . ?
C26 C27 1.384(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 O8 1.222(5) . ?
C28 O7 1.263(5) . ?
C29 C34 1.379(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.380(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.352(7) . ?
C32 C35 1.526(8) . ?
C33 C34 1.391(7) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 O9 1.223(8) . ?
C35 O10 1.226(7) . ?
C35 Zn1 2.549(6) 4_666 ?
C36 C37 1.366(6) . ?
C36 C41 1.401(6) . ?
C37 C38 1.389(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(6) . ?
C39 C42 1.515(6) . ?
C40 C41 1.375(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 O11 1.228(5) . ?
C42 O12 1.268(5) . ?
C42 Zn2 2.559(5) 4_567 ?
O6 Zn2 1.971(3) 1_455 ?
O9 Zn1 2.346(5) 4_666 ?
O10 Zn1 2.109(4) 4_666 ?
O12 Zn2 1.984(3) 4_567 ?
N100 C100 1.307(6) . ?
N100 C102 1.430(7) . ?
N100 C101 1.443(6) . ?
O100 C100 1.228(5) . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C100 H100 0.9500 . ?
O110 C110 1.224(7) . ?
N110 C110 1.326(7) . ?
N110 C111 1.435(9) . ?
N110 C112 1.461(7) . ?
C110 H11A 0.9500 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 374 125 ' '
2 0.500 0.500 1.000 374 126 ' '
