#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034050.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_7034050
loop_
_publ_author_name
'Liang, Yen-Peng'
'He, Yun-Jui'
'Lee, Yin-Hsuan'
'Chan, Yi-Tsu'
_publ_section_title
;
 Self-assembly of triangular metallomacrocycles using unsymmetrical
 bisterpyridine ligands: isomer differentiation via TWIM mass
 spectrometry.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5139
_journal_page_last               5145
_journal_paper_doi               10.1039/c4dt03055a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C144 H96 N18 Zn3, 6(F6 P), 3(C4 H8 O), 3(C2 H3 N)'
_chemical_formula_sum            'C156 H120 F36 N18 O3 P6 Zn3'
_chemical_formula_weight         3360.62
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   32.7382(5)
_cell_length_b                   32.7382(5)
_cell_length_c                   9.1893(4)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      51.1790
_cell_measurement_theta_min      9.5620
_cell_volume                     8529.5(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22133
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.981
_diffrn_reflns_theta_min         9.587
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Acicular
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
_reflns_number_total             10236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03055a2.cif
_cod_data_source_block           ic16714_sq
_cod_depositor_comments          'Adding full bibliography for 7034050.cif.'
_cod_original_cell_volume        8529.5(5)
_cod_database_code               7034050
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11267(4) 0.41037(3) 0.13365(12) 0.0902(4) Uani 1 1 d . . . . .
N1 N 0.0469(2) 0.3585(2) 0.2404(7) 0.0887(17) Uani 1 1 d . . . . .
N2 N 0.11603(19) 0.34921(18) 0.1350(6) 0.0741(15) Uani 1 1 d . . . . .
N3 N 0.1798(2) 0.43087(19) 0.0320(7) 0.0897(18) Uani 1 1 d . . . . .
N4 N 0.5546(2) 0.6970(2) 0.3413(7) 0.0937(19) Uani 1 1 d . . . . .
N5 N 0.5306(2) 0.6352(2) 0.1281(8) 0.0964(19) Uani 1 1 d . . . . .
N6 N 0.5928(2) 0.67361(19) -0.0760(7) 0.0853(17) Uani 1 1 d . . . . .
C1 C 0.0122(3) 0.3652(3) 0.2891(10) 0.100(3) Uani 1 1 d . . . . .
H1A H 0.0162 0.3960 0.2836 0.120 Uiso 1 1 calc R U . . .
C2 C -0.0280(3) 0.3303(4) 0.3455(10) 0.112(3) Uani 1 1 d . . . . .
H2A H -0.0527 0.3359 0.3735 0.134 Uiso 1 1 calc R U . . .
C3 C -0.0331(3) 0.2863(4) 0.3622(9) 0.110(3) Uani 1 1 d . . . . .
H3A H -0.0611 0.2616 0.4043 0.133 Uiso 1 1 calc R U . . .
C4 C 0.0027(3) 0.2776(3) 0.3176(9) 0.094(2) Uani 1 1 d . . . . .
H4A H -0.0001 0.2475 0.3287 0.113 Uiso 1 1 calc R U . . .
C5 C 0.0423(2) 0.3152(3) 0.2564(8) 0.082(2) Uani 1 1 d . . . . .
C6 C 0.0818(2) 0.3100(2) 0.1952(8) 0.0740(19) Uani 1 1 d . . . . .
C7 C 0.0836(2) 0.2686(2) 0.1989(8) 0.0761(19) Uani 1 1 d . . . . .
H7A H 0.0594 0.2415 0.2464 0.091 Uiso 1 1 calc R U . . .
C8 C 0.1209(2) 0.2671(2) 0.1326(8) 0.077(2) Uani 1 1 d . . . . .
C9 C 0.1549(2) 0.3078(2) 0.0616(8) 0.0774(19) Uani 1 1 d . . . . .
H9A H 0.1793 0.3073 0.0075 0.093 Uiso 1 1 calc R U . . .
C10 C 0.1526(2) 0.3492(2) 0.0707(8) 0.0785(19) Uani 1 1 d . . . . .
C11 C 0.1893(2) 0.3952(2) 0.0116(8) 0.080(2) Uani 1 1 d . . . . .
C12 C 0.2295(3) 0.4020(2) -0.0535(9) 0.098(2) Uani 1 1 d . . . . .
H12A H 0.2353 0.3765 -0.0651 0.117 Uiso 1 1 calc R U . . .
C13 C 0.2621(3) 0.4472(3) -0.1032(10) 0.114(3) Uani 1 1 d . . . . .
H13A H 0.2905 0.4533 -0.1495 0.137 Uiso 1 1 calc R U . . .
C14 C 0.2514(4) 0.4830(3) -0.0824(11) 0.116(3) Uani 1 1 d . . . . .
H14A H 0.2728 0.5140 -0.1157 0.140 Uiso 1 1 calc R U . . .
C15 C 0.2107(3) 0.4742(3) -0.0148(10) 0.102(3) Uani 1 1 d . . . . .
H15A H 0.2042 0.4991 -0.0009 0.123 Uiso 1 1 calc R U . . .
C16 C 0.1232(2) 0.2228(2) 0.1346(8) 0.0764(19) Uani 1 1 d . . . . .
C17 C 0.0818(2) 0.1805(2) 0.1246(9) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.0530 0.1807 0.1161 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0807(3) 0.1379(2) 0.1263(9) 0.098(3) Uani 1 1 d . . . . .
H18A H 0.0514 0.1093 0.1200 0.118 Uiso 1 1 calc R U . . .
C19 C 0.1223(3) 0.1372(2) 0.1373(10) 0.104(3) Uani 1 1 d . . . . .
H19A H 0.1220 0.1081 0.1380 0.125 Uiso 1 1 calc R U . . .
C20 C 0.1645(2) 0.1794(2) 0.1473(8) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.1933 0.1789 0.1532 0.106 Uiso 1 1 calc R U . . .
C21 C 0.1657(2) 0.2227(2) 0.1489(8) 0.0753(19) Uani 1 1 d . . . . .
C22 C 0.2122(2) 0.2669(2) 0.1627(8) 0.0695(18) Uani 1 1 d . . . . .
C23 C 0.2458(2) 0.2782(2) 0.0549(9) 0.084(2) Uani 1 1 d . . . . .
H23A H 0.2413 0.2558 -0.0181 0.101 Uiso 1 1 calc R U . . .
C24 C 0.2863(2) 0.3227(2) 0.0539(9) 0.092(2) Uani 1 1 d . . . . .
H24A H 0.3090 0.3303 -0.0209 0.110 Uiso 1 1 calc R U . . .
C25 C 0.2940(2) 0.3559(2) 0.1593(9) 0.083(2) Uani 1 1 d . . . . .
C26 C 0.2616(2) 0.3428(2) 0.2704(8) 0.084(2) Uani 1 1 d . . . . .
H26A H 0.2669 0.3643 0.3473 0.101 Uiso 1 1 calc R U . . .
C27 C 0.2214(2) 0.2988(2) 0.2716(9) 0.081(2) Uani 1 1 d . . . . .
H27A H 0.1997 0.2905 0.3499 0.097 Uiso 1 1 calc R U . . .
C28 C 0.3356(3) 0.4041(3) 0.1502(10) 0.094(2) Uani 1 1 d . . . . .
C29 C 0.3639(3) 0.4206(3) 0.0441(12) 0.149(4) Uani 1 1 d . . . . .
H29A H 0.3585 0.4006 -0.0372 0.179 Uiso 1 1 calc R U . . .
C30 C 0.4027(3) 0.4665(3) 0.0385(11) 0.137(4) Uani 1 1 d D . . . .
H30A H 0.4215 0.4752 -0.0470 0.165 Uiso 1 1 calc R U . . .
C31 C 0.4143(3) 0.4961(3) 0.1338(11) 0.116(2) Uani 1 1 d . U . . .
C32 C 0.3952(5) 0.4745(5) 0.2645(16) 0.118(3) Uani 0.549(9) 1 d D U P A 1
H32 H 0.4081 0.4932 0.3495 0.142 Uiso 0.549(9) 1 calc DR U P A 1
C33 C 0.3589(5) 0.4280(5) 0.286(2) 0.109(4) Uani 0.549(9) 1 d . U P A 1
H33A H 0.3503 0.4133 0.3788 0.131 Uiso 0.549(9) 1 calc R U P A 1
C32' C 0.3669(6) 0.4899(6) 0.184(2) 0.106(3) Uani 0.451(9) 1 d . U P A 2
H32B H 0.3630 0.5163 0.2032 0.127 Uiso 0.451(9) 1 calc R U P A 2
C33' C 0.3295(6) 0.4434(6) 0.202(2) 0.105(4) Uani 0.451(9) 1 d . U P A 2
H33B H 0.3008 0.4373 0.2463 0.126 Uiso 0.451(9) 1 calc R U P A 2
C34 C 0.4547(3) 0.5449(3) 0.1331(11) 0.115(3) Uani 1 1 d . U . . .
C35 C 0.4629(3) 0.5747(3) 0.2494(11) 0.114(3) Uani 1 1 d . . . . .
H35A H 0.4421 0.5641 0.3305 0.137 Uiso 1 1 calc R U . . .
C36 C 0.5020(3) 0.6208(3) 0.2481(10) 0.102(3) Uani 1 1 d . . . . .
C37 C 0.5147(3) 0.6557(3) 0.3658(10) 0.095(2) Uani 1 1 d . . . . .
C38 C 0.4896(3) 0.6463(3) 0.4913(11) 0.116(3) Uani 1 1 d . . . . .
H38A H 0.4615 0.6169 0.5047 0.140 Uiso 1 1 calc R U . . .
C39 C 0.5057(3) 0.6799(4) 0.5976(11) 0.127(3) Uani 1 1 d . . . . .
H39A H 0.4893 0.6740 0.6874 0.152 Uiso 1 1 calc R U . . .
C40 C 0.5462(3) 0.7226(3) 0.5725(12) 0.124(3) Uani 1 1 d . . . . .
H40A H 0.5578 0.7471 0.6430 0.148 Uiso 1 1 calc R U . . .
C41 C 0.5692(3) 0.7285(3) 0.4432(12) 0.112(3) Uani 1 1 d . . . . .
H41A H 0.5975 0.7575 0.4270 0.135 Uiso 1 1 calc R U . . .
C42 C 0.4857(3) 0.5615(3) 0.0140(10) 0.114(3) Uani 1 1 d . . . . .
H42A H 0.4812 0.5412 -0.0659 0.137 Uiso 1 1 calc R U . . .
C43 C 0.5227(3) 0.6071(3) 0.0135(10) 0.096(2) Uani 1 1 d . . . . .
C44 C 0.5564(3) 0.6297(3) -0.1034(10) 0.090(2) Uani 1 1 d . . . . .
C45 C 0.5526(3) 0.6085(3) -0.2327(12) 0.110(3) Uani 1 1 d . . . . .
H45A H 0.5272 0.5773 -0.2477 0.132 Uiso 1 1 calc R U . . .
C46 C 0.5845(3) 0.6307(3) -0.3435(10) 0.117(3) Uani 1 1 d . . . . .
H46A H 0.5814 0.6160 -0.4351 0.140 Uiso 1 1 calc R U . . .
C47 C 0.6222(3) 0.6767(3) -0.3139(11) 0.102(3) Uani 1 1 d . . . . .
H47A H 0.6452 0.6938 -0.3862 0.122 Uiso 1 1 calc R U . . .
C48 C 0.6250(3) 0.6962(3) -0.1786(10) 0.088(2) Uani 1 1 d . . . . .
H48A H 0.6506 0.7268 -0.1582 0.105 Uiso 1 1 calc R U . . .
P1 P 0.30679(9) 0.17081(8) 0.3804(3) 0.1108(8) Uani 1 1 d D . . . .
F1 F 0.26232(18) 0.13846(19) 0.4771(6) 0.157(2) Uani 1 1 d D U . . .
F2 F 0.35224(18) 0.20313(17) 0.2889(6) 0.1372(18) Uani 1 1 d D U . . .
F3 F 0.3138(2) 0.21658(18) 0.4588(6) 0.159(2) Uani 1 1 d D U . . .
F4 F 0.2764(2) 0.1750(2) 0.2615(6) 0.153(2) Uani 1 1 d D U . . .
F5 F 0.3019(2) 0.12621(16) 0.3030(7) 0.159(2) Uani 1 1 d D U . . .
F6 F 0.3390(2) 0.16582(19) 0.4975(7) 0.175(3) Uani 1 1 d D U . . .
P2 P 0.0000 0.0000 0.0000 0.201(5) Uani 1 6 d S T P B 1
F7 F -0.0197(3) 0.0245(3) 0.1028(13) 0.273(5) Uani 1 1 d . . . B 1
P3 P 0.3922(4) 0.6145(4) 0.9089(17) 0.275(6) Uani 0.5 1 d D . P . .
F8 F 0.3523(8) 0.6203(9) 0.985(3) 0.364(13) Uani 0.5 1 d D U P . .
F9 F 0.4283(8) 0.6092(8) 0.826(3) 0.355(13) Uani 0.5 1 d D U P . .
F10 F 0.4174(6) 0.6663(5) 0.857(2) 0.262(8) Uani 0.5 1 d D U P . .
F11 F 0.4235(8) 0.6286(7) 1.033(3) 0.346(13) Uani 0.5 1 d D U P . .
F12 F 0.3700(6) 0.5630(6) 0.962(2) 0.299(10) Uani 0.5 1 d D U P . .
F13 F 0.3560(9) 0.5954(9) 0.786(3) 0.365(13) Uani 0.5 1 d D U P . .
P4 P 0.4498(5) 0.4928(3) 0.5909(13) 0.282(10) Uani 0.3333 1 d D U P . .
F14 F 0.4936(7) 0.5348(5) 0.5203(15) 0.220(10) Uani 0.3333 1 d D U P . .
F15 F 0.3997(7) 0.4564(5) 0.630(3) 0.350(15) Uani 0.3333 1 d D U P . .
F16 F 0.4308(7) 0.5262(6) 0.638(2) 0.234(10) Uani 0.3333 1 d D U P . .
F17 F 0.4653(6) 0.4872(5) 0.7296(13) 0.128(5) Uani 0.3333 1 d D U P . .
F18 F 0.4648(9) 0.4529(7) 0.592(3) 0.279(11) Uani 0.3333 1 d D U P . .
F19 F 0.4472(9) 0.4807(8) 0.4279(18) 0.346(16) Uani 0.3333 1 d D U P . .
O1 O -0.0101(2) 0.1733(2) 0.3151(9) 0.123(2) Uani 1 1 d . . . . .
C49 C -0.0103(4) 0.1639(4) 0.4575(17) 0.158(4) Uani 1 1 d . . . . .
H49A H -0.0257 0.1783 0.5137 0.189 Uiso 1 1 calc R U . . .
H49B H 0.0224 0.1770 0.4935 0.189 Uiso 1 1 calc R U . . .
C50 C -0.0362(6) 0.1131(5) 0.4748(17) 0.205(6) Uani 1 1 d . . . . .
H50A H -0.0145 0.1016 0.5033 0.246 Uiso 1 1 calc R U . . .
H50B H -0.0606 0.1039 0.5510 0.246 Uiso 1 1 calc R U . . .
C51 C -0.0573(5) 0.0938(5) 0.3394(16) 0.170(5) Uani 1 1 d . . . . .
H51A H -0.0917 0.0726 0.3503 0.204 Uiso 1 1 calc R U . . .
H51B H -0.0435 0.0758 0.2958 0.204 Uiso 1 1 calc R U . . .
C52 C -0.0473(4) 0.1344(4) 0.2504(13) 0.140(4) Uani 1 1 d . . . . .
H52A H -0.0387 0.1302 0.1504 0.168 Uiso 1 1 calc R U . . .
H52B H -0.0753 0.1383 0.2453 0.168 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N2 Zn1 N5 176.2(2) . 3_565
N2 Zn1 N3 76.4(2) . .
N5 Zn1 N3 106.4(2) 3_565 .
N2 Zn1 N6 102.5(2) . 3_565
N5 Zn1 N6 75.0(3) 3_565 3_565
N3 Zn1 N6 91.2(2) . 3_565
N2 Zn1 N4 106.2(2) . 3_565
N5 Zn1 N4 76.4(3) 3_565 3_565
N3 Zn1 N4 95.6(2) . 3_565
N6 Zn1 N4 151.3(2) 3_565 3_565
N2 Zn1 N1 75.7(2) . .
N5 Zn1 N1 101.5(2) 3_565 .
N3 Zn1 N1 152.1(2) . .
N6 Zn1 N1 95.6(2) 3_565 .
N4 Zn1 N1 91.3(2) 3_565 .
C1 N1 C5 118.4(7) . .
C1 N1 Zn1 127.3(6) . .
C5 N1 Zn1 114.3(5) . .
C6 N2 C10 120.4(5) . .
C6 N2 Zn1 120.8(4) . .
C10 N2 Zn1 118.8(4) . .
C15 N3 C11 119.4(7) . .
C15 N3 Zn1 125.4(5) . .
C11 N3 Zn1 115.1(5) . .
C41 N4 C37 117.6(7) . .
C41 N4 Zn1 126.7(6) . 2_665
C37 N4 Zn1 115.6(5) . 2_665
C43 N5 C36 122.3(6) . .
C43 N5 Zn1 120.3(5) . 2_665
C36 N5 Zn1 117.3(5) . 2_665
C48 N6 C44 119.4(7) . .
C48 N6 Zn1 125.8(5) . 2_665
C44 N6 Zn1 114.7(5) . 2_665
N1 C1 C2 122.7(8) . .
C1 C2 C3 119.2(8) . .
C2 C3 C4 120.5(9) . .
C5 C4 C3 116.4(8) . .
N1 C5 C4 122.6(7) . .
N1 C5 C6 115.3(6) . .
C4 C5 C6 121.9(7) . .
N2 C6 C7 121.7(6) . .
N2 C6 C5 113.9(6) . .
C7 C6 C5 124.4(6) . .
C6 C7 C8 119.5(6) . .
C7 C8 C9 117.6(6) . .
C7 C8 C16 120.2(6) . .
C9 C8 C16 122.1(6) . .
C10 C9 C8 119.7(6) . .
N2 C10 C9 120.6(6) . .
N2 C10 C11 115.6(6) . .
C9 C10 C11 123.8(7) . .
C12 C11 N3 122.5(6) . .
C12 C11 C10 123.6(7) . .
N3 C11 C10 113.9(6) . .
C11 C12 C13 118.7(7) . .
C14 C13 C12 117.8(8) . .
C15 C14 C13 120.9(8) . .
N3 C15 C14 120.7(8) . .
C17 C16 C21 119.2(6) . .
C17 C16 C8 118.4(6) . .
C21 C16 C8 122.4(5) . .
C18 C17 C16 122.2(7) . .
C17 C18 C19 119.5(7) . .
C18 C19 C20 119.4(6) . .
C19 C20 C21 121.3(7) . .
C16 C21 C20 118.5(6) . .
C16 C21 C22 122.8(5) . .
C20 C21 C22 118.7(6) . .
C27 C22 C23 118.5(6) . .
C27 C22 C21 122.0(6) . .
C23 C22 C21 119.2(6) . .
C22 C23 C24 119.8(7) . .
C25 C24 C23 121.5(7) . .
C26 C25 C24 117.7(6) . .
C26 C25 C28 121.8(7) . .
C24 C25 C28 120.5(7) . .
C25 C26 C27 120.9(7) . .
C22 C27 C26 121.4(7) . .
C29 C28 C33 110.6(9) . .
C29 C28 C33' 105.3(10) . .
C29 C28 C25 125.8(8) . .
C33 C28 C25 118.4(9) . .
C33' C28 C25 117.1(9) . .
C28 C29 C30 124.4(9) . .
C31 C30 C29 125.6(9) . .
C30 C31 C32 109.7(9) . .
C30 C31 C34 127.7(9) . .
C32 C31 C34 119.3(10) . .
C30 C31 C32' 102.8(10) . .
C34 C31 C32' 116.4(10) . .
C31 C32 C33 127.0(13) . .
C32 C33 C28 113.2(13) . .
C33' C32' C31 117.0(15) . .
C32' C33' C28 118.8(15) . .
C35 C34 C42 118.9(7) . .
C35 C34 C31 120.8(8) . .
C42 C34 C31 120.2(8) . .
C34 C35 C36 120.1(8) . .
N5 C36 C35 118.4(8) . .
N5 C36 C37 116.3(7) . .
C35 C36 C37 125.3(8) . .
N4 C37 C38 122.9(7) . .
N4 C37 C36 114.2(7) . .
C38 C37 C36 122.8(8) . .
C37 C38 C39 118.6(8) . .
C38 C39 C40 118.9(9) . .
C41 C40 C39 118.0(9) . .
N4 C41 C40 124.0(8) . .
C43 C42 C34 119.7(8) . .
N5 C43 C42 120.5(8) . .
N5 C43 C44 113.4(7) . .
C42 C43 C44 126.2(8) . .
C45 C44 N6 121.1(7) . .
C45 C44 C43 122.5(7) . .
N6 C44 C43 116.4(7) . .
C44 C45 C46 121.8(8) . .
C45 C46 C47 116.6(8) . .
C48 C47 C46 119.1(8) . .
N6 C48 C47 122.0(7) . .
F4 P1 F5 89.5(3) . .
F4 P1 F2 89.8(3) . .
F5 P1 F2 90.3(3) . .
F4 P1 F6 177.6(4) . .
F5 P1 F6 88.6(4) . .
F2 P1 F6 88.7(3) . .
F4 P1 F3 91.9(4) . .
F5 P1 F3 177.9(4) . .
F2 P1 F3 88.0(3) . .
F6 P1 F3 90.0(4) . .
F4 P1 F1 92.2(4) . .
F5 P1 F1 90.0(3) . .
F2 P1 F1 177.9(4) . .
F6 P1 F1 89.3(3) . .
F3 P1 F1 91.6(3) . .
F7 P2 F7 92.4(6) . 6
F7 P2 F7 87.6(6) . 3
F7 P2 F7 180.0(10) 6 3
F7 P2 F7 180.0 . 4
F7 P2 F7 87.6(6) 6 4
F7 P2 F7 92.4(6) 3 4
F7 P2 F7 92.4(6) . 5
F7 P2 F7 87.6(6) 6 5
F7 P2 F7 92.4(6) 3 5
F7 P2 F7 87.6(6) 4 5
F7 P2 F7 87.6(6) . 2
F7 P2 F7 92.4(6) 6 2
F7 P2 F7 87.6(6) 3 2
F7 P2 F7 92.4(6) 4 2
F7 P2 F7 180.0(11) 5 2
F11 P3 F9 87.9(12) . .
F11 P3 F13 174.5(14) . .
F9 P3 F13 94.3(15) . .
F11 P3 F10 89.4(11) . .
F9 P3 F10 87.1(10) . .
F13 P3 F10 95.8(13) . .
F11 P3 F12 88.2(12) . .
F9 P3 F12 90.2(12) . .
F13 P3 F12 86.7(12) . .
F10 P3 F12 176.5(11) . .
F11 P3 F8 96.5(15) . .
F9 P3 F8 175.3(16) . .
F13 P3 F8 81.5(12) . .
F10 P3 F8 91.4(12) . .
F12 P3 F8 91.5(11) . .
F17 P4 F19 144.8(13) . .
F17 P4 F15 90.1(12) . .
F19 P4 F15 97.5(13) . .
F17 P4 F14 105.0(11) . .
F19 P4 F14 74.2(11) . .
F15 P4 F14 163.4(14) . .
F17 P4 F16 97.9(11) . .
F19 P4 F16 117.2(14) . .
F15 P4 F16 80.4(11) . .
F14 P4 F16 90.6(10) . .
F17 P4 F18 67.2(11) . .
F19 P4 F18 78.4(9) . .
F15 P4 F18 90.6(11) . .
F14 P4 F18 101.5(13) . .
F16 P4 F18 162.7(13) . .
F18 F14 P4 142.3(14) 4_666 .
F14 F18 P4 111.2(15) 4_666 .
F14 F18 F19 78.4(14) 4_666 .
P4 F18 F19 49.3(6) . .
P4 F19 F18 52.3(7) . .
C49 O1 C52 107.8(8) . .
O1 C49 C50 107.6(11) . .
C51 C50 C49 107.0(11) . .
C50 C51 C52 104.6(11) . .
O1 C52 C51 107.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.060(5) .
Zn1 N5 2.078(6) 3_565
Zn1 N3 2.164(6) .
Zn1 N6 2.168(6) 3_565
Zn1 N4 2.187(6) 3_565
Zn1 N1 2.196(6) .
N1 C1 1.339(9) .
N1 C5 1.354(8) .
N2 C6 1.332(8) .
N2 C10 1.336(8) .
N3 C15 1.335(9) .
N3 C11 1.362(8) .
N4 C41 1.296(10) .
N4 C37 1.349(9) .
N4 Zn1 2.187(6) 2_665
N5 C43 1.336(9) .
N5 C36 1.369(9) .
N5 Zn1 2.078(6) 2_665
N6 C48 1.329(8) .
N6 C44 1.355(8) .
N6 Zn1 2.168(6) 2_665
C1 C2 1.345(11) .
C2 C3 1.373(11) .
C3 C4 1.398(10) .
C4 C5 1.386(10) .
C5 C6 1.496(9) .
C6 C7 1.386(8) .
C7 C8 1.389(9) .
C8 C9 1.399(9) .
C8 C16 1.489(8) .
C9 C10 1.395(9) .
C10 C11 1.483(9) .
C11 C12 1.358(10) .
C12 C13 1.401(10) .
C13 C14 1.392(11) .
C14 C15 1.365(11) .
C16 C17 1.372(8) .
C16 C21 1.398(8) .
C17 C18 1.376(9) .
C18 C19 1.378(9) .
C19 C20 1.385(9) .
C20 C21 1.399(8) .
C21 C22 1.491(8) .
C22 C27 1.367(9) .
C22 C23 1.385(9) .
C23 C24 1.394(9) .
C24 C25 1.382(9) .
C25 C26 1.378(9) .
C25 C28 1.483(9) .
C26 C27 1.383(9) .
C28 C29 1.266(10) .
C28 C33 1.467(17) .
C28 C33' 1.477(19) .
C29 C30 1.400(11) .
C30 C31 1.219(10) .
C31 C32 1.375(15) .
C31 C34 1.480(11) .
C31 C32' 1.532(19) .
C32 C33 1.401(18) .
C32' C33' 1.41(2) .
C34 C35 1.379(11) .
C34 C42 1.405(11) .
C35 C36 1.408(10) .
C36 C37 1.476(10) .
C37 C38 1.359(10) .
C38 C39 1.365(11) .
C39 C40 1.384(11) .
C40 C41 1.367(11) .
C42 C43 1.374(10) .
C43 C44 1.450(10) .
C44 C45 1.351(10) .
C45 C46 1.378(11) .
C46 C47 1.415(11) .
C47 C48 1.381(10) .
P1 F4 1.530(6) .
P1 F5 1.558(5) .
P1 F2 1.571(5) .
P1 F6 1.572(6) .
P1 F3 1.573(5) .
P1 F1 1.577(5) .
P2 F7 1.572(8) .
P2 F7 1.572(8) 6
P2 F7 1.572(8) 3
P2 F7 1.572(8) 4
P2 F7 1.572(8) 5
P2 F7 1.572(8) 2
P3 F11 1.446(14) .
P3 F9 1.488(15) .
P3 F13 1.525(15) .
P3 F10 1.544(14) .
P3 F12 1.544(14) .
P3 F8 1.574(15) .
P4 F17 1.418(13) .
P4 F19 1.541(15) .
P4 F15 1.512(15) .
P4 F14 1.548(14) .
P4 F16 1.562(15) .
P4 F18 1.609(15) .
F14 F18 1.59(3) 4_666
F18 F14 1.59(3) 4_666
F18 F19 1.991(18) .
O1 C49 1.343(13) .
O1 C52 1.383(11) .
C49 C50 1.450(14) .
C50 C51 1.410(14) .
C51 C52 1.450(14) .
