#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:59:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128733.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_7128733
loop_
_publ_author_name
'Yamamura, Masaki'
'Saito, Tsuyoshi'
'Hasegawa, Toru'
'Nishibori, Eiji'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Synthesis of a chiral metallo-capsule composed of concave molecules and
 chirogenesis upon fullerene binding.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8754
_journal_page_last               8757
_journal_paper_doi               10.1039/d1cc02341a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C258 H192 B8 F32 N24 O26 P4 Zn4'
_chemical_formula_weight         5124.18
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   27.825(4)
_cell_length_b                   27.825(4)
_cell_length_c                   44.321(8)
_cell_measurement_reflns_used    39465
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      1.1
_cell_volume                     29717(8)
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 MARCCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device
;
Single w/2-arc goniometer head
;
_diffrn_measurement_device_type
;
Rigaku MARCCD conversion
;
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_unetI/netI     0.069
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            65226
_diffrn_reflns_theta_full        23.2
_diffrn_reflns_theta_max         23.2
_diffrn_reflns_theta_min         1.1
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.471
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.474
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3866
_refine_ls_wR_factor_ref         0.4107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5361
_reflns_number_total             7540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02341a2.cif
_cod_data_source_block           shelx_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128733.cif.
;
_cod_original_cell_volume        29717(7)
_cod_database_code               7128733
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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_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
O1 O 0.6667 0.3333 0.2877(3) 0.159(4) Uani 1 3 d S T P . .
P1 P 0.6667 0.3333 0.31996(13) 0.1542(19) Uani 1 3 d S T P . .
C1 C 0.6310(6) 0.2692(5) 0.3410(3) 0.149(4) Uani 1 1 d . . . . .
C2 C 0.6572(9) 0.2407(8) 0.3490(3) 0.172(4) Uani 1 1 d . . . . .
O2 O 0.7137(4) 0.2664(4) 0.34517(16) 0.161(3) Uani 1 1 d . . . . .
C3 C 0.6245(8) 0.1903(7) 0.3618(3) 0.167(4) Uani 1 1 d . . . . .
H1 H 0.6401 0.1689 0.3675 0.200 Uiso 1 1 calc R U . . .
O3 O 0.6077(2) 0.5925(2) 0.54090(14) 0.1380(19) Uani 1 1 d . . . . .
P2 P 0.61308(9) 0.54641(11) 0.52846(5) 0.1288(12) Uani 1 1 d . . . . .
C4 C 0.5685(8) 0.1699(6) 0.3666(3) 0.176(4) Uani 1 1 d . . . . .
H2 H 0.5471 0.1344 0.3745 0.211 Uiso 1 1 calc R U . . .
C7 C 0.6220(5) 0.5436(4) 0.4907(2) 0.125(3) Uani 1 1 d . . . . .
C8 C 0.5753(5) 0.5113(5) 0.4719(3) 0.132(3) Uani 1 1 d . . . . .
C9 C 0.5798(5) 0.5122(4) 0.4415(3) 0.138(3) Uani 1 1 d . . . . .
C10 C 0.6331(7) 0.5463(5) 0.4292(3) 0.162(4) Uani 1 1 d . . . . .
H3 H 0.6365 0.5509 0.4083 0.195 Uiso 1 1 calc R U . . .
C11 C 0.6814(5) 0.5739(5) 0.4469(3) 0.150(3) Uani 1 1 d . . . . .
H4 H 0.7163 0.5939 0.4381 0.180 Uiso 1 1 calc R U . . .
C12 C 0.6748(5) 0.5701(4) 0.4786(3) 0.126(3) Uani 1 1 d . . . . .
O4 O 0.7195(3) 0.5900(3) 0.4967(2) 0.147(2) Uani 1 1 d . . . . .
C5 C 0.5434(7) 0.2011(7) 0.3599(3) 0.172(4) Uani 1 1 d . . . . .
O5 O 0.6105(3) 0.4717(3) 0.57676(13) 0.1364(19) Uani 1 1 d . . . . .
C6 C 0.5775(8) 0.2537(7) 0.3485(3) 0.169(5) Uani 1 1 d . . . . .
C13 C 0.6686(4) 0.5380(5) 0.5395(3) 0.134(3) Uani 1 1 d . . . . .
C14 C 0.7165(6) 0.5622(5) 0.5228(3) 0.143(3) Uani 1 1 d . . . . .
C15 C 0.7652(6) 0.5608(6) 0.5328(3) 0.167(4) Uani 1 1 d . . . . .
C16 C 0.7552(5) 0.5258(5) 0.5576(3) 0.161(4) Uani 1 1 d . . . . .
H5 H 0.7833 0.5188 0.5633 0.194 Uiso 1 1 calc R U . . .
C17 C 0.7071(6) 0.5010(5) 0.5740(3) 0.163(4) Uani 1 1 d . . . . .
H6 H 0.7049 0.4823 0.5917 0.196 Uiso 1 1 calc R U . . .
C18 C 0.6623(6) 0.5042(5) 0.5640(3) 0.148(3) Uani 1 1 d . . . . .
C19 C 0.5605(4) 0.4777(4) 0.5333(2) 0.118(3) Uani 1 1 d . . . . .
C20 C 0.5629(4) 0.4488(5) 0.5587(3) 0.129(3) Uani 1 1 d . . . . .
C21 C 0.5205(4) 0.3951(5) 0.5655(3) 0.130(3) Uani 1 1 d . . . . .
C22 C 0.4758(4) 0.3740(4) 0.5447(3) 0.130(3) Uani 1 1 d . . . . .
H7 H 0.4440 0.3408 0.5496 0.156 Uiso 1 1 calc R U . . .
C23 C 0.4763(4) 0.3991(5) 0.5180(2) 0.120(3) Uani 1 1 d . . . . .
H8 H 0.4471 0.3814 0.5044 0.144 Uiso 1 1 calc R U . . .
C24 C 0.5201(5) 0.4506(5) 0.5114(3) 0.131(3) Uani 1 1 d . . . . .
O6 O 0.5231(3) 0.4737(3) 0.48390(16) 0.1263(19) Uani 1 1 d . . . . .
C25 C 0.5981(6) 0.1560(5) 0.7822(2) 0.179(4) Uani 1 1 d . . . . .
H32 H 0.5868 0.1620 0.8016 0.269 Uiso 1 1 calc R U . . .
H33 H 0.6378 0.1732 0.7816 0.269 Uiso 1 1 calc R U . . .
H34 H 0.5819 0.1169 0.7787 0.269 Uiso 1 1 calc R U . . .
N1 N 0.6065(4) 0.2602(3) 0.72254(19) 0.126(2) Uani 1 1 d . . . . .
C26 C 0.6195(4) 0.2357(5) 0.7442(3) 0.145(3) Uani 1 1 d . . . . .
H9 H 0.6558 0.2533 0.7513 0.174 Uiso 1 1 calc R U . . .
C27 C 0.5786(7) 0.1815(5) 0.7576(2) 0.152(4) Uani 1 1 d . . . . .
C28 C 0.5265(6) 0.1599(7) 0.7468(3) 0.202(6) Uani 1 1 d . . . . .
H10 H 0.4982 0.1269 0.7547 0.242 Uiso 1 1 calc R U . . .
C29 C 0.5152(4) 0.1863(5) 0.7243(3) 0.153(3) Uani 1 1 d . . . . .
H11 H 0.4795 0.1698 0.7164 0.183 Uiso 1 1 calc R U . . .
C30 C 0.5537(5) 0.2350(5) 0.7134(2) 0.136(3) Uani 1 1 d . . . . .
N2 N 0.5907(3) 0.3061(3) 0.6755(2) 0.122(2) Uani 1 1 d . . . . .
C31 C 0.5436(6) 0.2647(5) 0.6880(2) 0.136(3) Uani 1 1 d . . . . .
C32 C 0.4932(5) 0.2527(5) 0.6790(3) 0.157(4) Uani 1 1 d . . . . .
H12 H 0.4622 0.2263 0.6894 0.188 Uiso 1 1 calc R U . . .
C33 C 0.4867(5) 0.2791(5) 0.6544(3) 0.150(3) Uani 1 1 d . . . . .
H13 H 0.4515 0.2705 0.6479 0.180 Uiso 1 1 calc R U . . .
C34 C 0.5331(5) 0.3180(4) 0.6398(2) 0.126(3) Uani 1 1 d . . . . .
C35 C 0.5842(4) 0.3318(4) 0.6514(3) 0.127(3) Uani 1 1 d . . . . .
H14 H 0.6156 0.3602 0.6422 0.153 Uiso 1 1 calc R U . . .
C36 C 0.5278(4) 0.3453(4) 0.6137(3) 0.136(3) Uani 1 1 d . . . . .
C37 C 0.5223(4) 0.3677(5) 0.5921(3) 0.132(3) Uani 1 1 d . . . . .
Zn1 Zn 0.6667 0.3333 0.70032(3) 0.1207(11) Uani 1 3 d S T P . .
C38 C 0.0683(8) 0.1187(13) 0.4245(9) 0.368(16) Uani 1 1 d . U . . .
H68 H 0.0712 0.1543 0.4224 0.553 Uiso 1 1 calc R U . . .
H69 H 0.0411 0.0930 0.4107 0.553 Uiso 1 1 calc R U . . .
H70 H 0.0574 0.1055 0.4448 0.553 Uiso 1 1 calc R U . . .
C39 C 0.1226(5) 0.1236(7) 0.4180(4) 0.307(10) Uani 1 1 d G U . . .
C40 C 0.1273(6) 0.0762(5) 0.4198(4) 0.307(10) Uani 1 1 d G U . . .
H15 H 0.0969 0.0427 0.4257 0.368 Uiso 1 1 calc R U . . .
C41 C 0.1773(7) 0.0790(5) 0.4128(4) 0.291(9) Uani 1 1 d G U . . .
H16 H 0.1804 0.0473 0.4140 0.349 Uiso 1 1 calc R U . . .
C42 C 0.2226(5) 0.1291(7) 0.4040(3) 0.221(6) Uani 1 1 d G U . . .
N3 N 0.2180(4) 0.1765(5) 0.4021(3) 0.253(7) Uani 1 1 d G . . . .
C43 C 0.1680(6) 0.1737(5) 0.4091(4) 0.245(8) Uani 1 1 d G U . . .
H17 H 0.1648 0.2054 0.4079 0.294 Uiso 1 1 calc R U . . .
N4 N 0.3190(8) 0.1902(5) 0.3915(3) 0.181(4) Uani 1 1 d . . . . .
C44 C 0.2802(8) 0.1415(10) 0.3955(4) 0.189(5) Uani 1 1 d . . . . .
C45 C 0.2889(11) 0.0957(10) 0.3919(5) 0.249(9) Uani 1 1 d . . . . .
H18 H 0.2593 0.0600 0.3947 0.299 Uiso 1 1 calc R U . . .
C46 C 0.3423(10) 0.1028(9) 0.3840(4) 0.209(6) Uani 1 1 d . . . . .
H19 H 0.3497 0.0742 0.3808 0.251 Uiso 1 1 calc R U . . .
C47 C 0.3802(8) 0.1581(10) 0.3819(3) 0.189(6) Uani 1 1 d . . . . .
C48 C 0.3702(10) 0.2011(9) 0.3840(3) 0.186(5) Uani 1 1 d . . . . .
H20 H 0.3983 0.2372 0.3803 0.223 Uiso 1 1 calc R U . . .
C49 C 0.4341(12) 0.1706(6) 0.3746(4) 0.190(7) Uani 1 1 d . . . . .
C50 C 0.4875(12) 0.1860(7) 0.3681(3) 0.184(6) Uani 1 1 d . . . . .
C51 C 0.1926(19) 0.1529(15) 0.2841(8) 0.53(3) Uani 1 1 d . U . . .
H71 H 0.1681 0.1286 0.2994 0.802 Uiso 1 1 calc R U . . .
H72 H 0.1732 0.1660 0.2718 0.802 Uiso 1 1 calc R U . . .
H73 H 0.2053 0.1331 0.2718 0.802 Uiso 1 1 calc R U . . .
C52 C 0.2425(8) 0.2024(7) 0.2991(4) 0.409(18) Uani 1 1 d G U . . .
C53 C 0.2854(9) 0.2450(8) 0.2828(3) 0.369(16) Uani 1 1 d G U . . .
H21 H 0.2850 0.2439 0.2619 0.442 Uiso 1 1 calc R U . . .
C54 C 0.3287(7) 0.2891(7) 0.2979(3) 0.308(11) Uani 1 1 d G U . . .
H22 H 0.3574 0.3176 0.2871 0.370 Uiso 1 1 calc R U . . .
C55 C 0.3292(6) 0.2907(5) 0.3293(3) 0.258(8) Uani 1 1 d G U . . .
N5 N 0.2863(7) 0.2482(6) 0.3455(3) 0.296(10) Uani 1 1 d G U . . .
C56 C 0.2430(7) 0.2040(6) 0.3304(4) 0.362(16) Uani 1 1 d G U . . .
H23 H 0.2143 0.1756 0.3413 0.434 Uiso 1 1 calc R U . . .
C57 C 0.3778(10) 0.3318(10) 0.3462(4) 0.222(6) Uani 1 1 d . U . . .
C58 C 0.4216(10) 0.3814(10) 0.3360(4) 0.201(6) Uani 1 1 d . U . . .
H24 H 0.4223 0.3902 0.3157 0.241 Uiso 1 1 calc R U . . .
C59 C 0.4621(7) 0.4168(6) 0.3532(3) 0.183(5) Uani 1 1 d . . . . .
H25 H 0.4941 0.4455 0.3447 0.220 Uiso 1 1 calc R U . . .
C60 C 0.4567(6) 0.4108(7) 0.3846(3) 0.155(4) Uani 1 1 d . . . . .
C61 C 0.4089(7) 0.3630(7) 0.3955(3) 0.157(4) Uani 1 1 d . . . . .
H77 H 0.4042 0.3590 0.4163 0.189 Uiso 1 1 calc R U . . .
N6 N 0.3696(5) 0.3227(5) 0.3779(3) 0.176(3) Uani 1 1 d . . . . .
C62 C 0.4973(6) 0.4462(6) 0.4047(3) 0.140(3) Uani 1 1 d . . . . .
C63 C 0.5338(7) 0.4789(6) 0.4215(3) 0.151(4) Uani 1 1 d . . . . .
C64 C 0.1603(8) 0.3405(9) 0.3720(8) 0.384(19) Uani 1 1 d . U . . .
H74 H 0.1373 0.3500 0.3838 0.576 Uiso 1 1 calc R U . . .
H75 H 0.1851 0.3717 0.3598 0.576 Uiso 1 1 calc R U . . .
H76 H 0.1374 0.3095 0.3592 0.576 Uiso 1 1 calc R U . . .
N7 N 0.2586(3) 0.2963(4) 0.4052(4) 0.223(6) Uani 1 1 d G . . . .
C65 C 0.2307(5) 0.3093(5) 0.3836(3) 0.285(11) Uani 1 1 d G U . . .
H26 H 0.2373 0.3072 0.3632 0.342 Uiso 1 1 calc R U . . .
C66 C 0.1929(5) 0.3253(4) 0.3925(5) 0.302(14) Uani 1 1 d G U . . .
C67 C 0.1830(4) 0.3285(3) 0.4229(5) 0.235(10) Uani 1 1 d G U . . .
H27 H 0.1577 0.3392 0.4289 0.282 Uiso 1 1 calc R U . . .
C68 C 0.2110(6) 0.3155(4) 0.4446(4) 0.211(6) Uani 1 1 d G . . . .
H28 H 0.2044 0.3176 0.4649 0.253 Uiso 1 1 calc R U . . .
C69 C 0.2488(5) 0.2995(4) 0.4357(4) 0.213(7) Uani 1 1 d G . . . .
N8 N 0.3094(4) 0.2652(3) 0.44050(19) 0.179(4) Uani 1 1 d G . . . .
C70 C 0.2814(3) 0.2863(3) 0.4568(3) 0.193(6) Uani 1 1 d G U . . .
C71 C 0.2889(4) 0.2936(3) 0.4878(3) 0.202(6) Uani 1 1 d G U . . .
H29 H 0.2702 0.3078 0.4987 0.242 Uiso 1 1 calc R U . . .
C72 C 0.3244(5) 0.2798(3) 0.50253(19) 0.191(6) Uani 1 1 d G . . . .
H30 H 0.3295 0.2847 0.5233 0.229 Uiso 1 1 calc R U . . .
C73 C 0.3524(3) 0.2587(3) 0.4862(3) 0.169(6) Uani 1 1 d G . . . .
C74 C 0.3449(3) 0.2513(3) 0.4552(3) 0.157(4) Uani 1 1 d G . . . .
H31 H 0.3636 0.2372 0.4443 0.188 Uiso 1 1 calc R U . . .
C75 C 0.3844(5) 0.2427(5) 0.5034(3) 0.156(4) Uani 1 1 d . . . . .
C76 C 0.4092(5) 0.2273(5) 0.5165(3) 0.160(4) Uani 1 1 d . . . . .
Zn2 Zn 0.29529(6) 0.25177(7) 0.39340(5) 0.2101(12) Uani 1 1 d . . . . .
F0 F 0.6667 0.3333 0.4526(3) 0.211(5) Uani 1 3 d S T P . .
O7 O 0.4685(5) 0.2978(6) 0.4234(3) 0.248(5) Uani 1 1 d . . . . .
O8 O 0.5339(4) 0.3520(4) 0.14227(19) 0.202(4) Uani 1 1 d . . . . .
F1 F 0.6149(5) 0.3098(5) 0.4103(2) 0.298(6) Uani 1 1 d . . . . .
F2 F 0.6257(8) 0.7239(6) 0.4132(4) 0.372(10) Uani 1 1 d D . . . .
F6 F 0.4586(7) 0.4372(7) 0.2714(4) 0.331(6) Uiso 1 1 d D . . . .
C83 C 0.5256(10) 0.4243(9) 0.1593(5) 0.271(10) Uani 1 1 d . . . . .
H44 H 0.4981 0.4347 0.1632 0.406 Uiso 1 1 calc R U . . .
H45 H 0.5450 0.4266 0.1776 0.406 Uiso 1 1 calc R U . . .
H46 H 0.5515 0.4490 0.1445 0.406 Uiso 1 1 calc R U . . .
O9 O 0.4420(16) 0.2736(15) 0.3113(11) 0.42(2) Uani 0.71(4) 1 d D U P . .
C86 C 0.4428(6) 0.3359(8) 0.1373(3) 0.217(6) Uani 1 1 d . . . . .
H47 H 0.4213 0.3529 0.1429 0.326 Uiso 1 1 calc R U . . .
H48 H 0.4430 0.3329 0.1158 0.326 Uiso 1 1 calc R U . . .
H49 H 0.4266 0.2996 0.1462 0.326 Uiso 1 1 calc R U . . .
F11 F 0.3767(5) 0.2201(9) 0.2185(4) 0.236(7) Uani 0.5 1 d D . P . .
B0 B 0.6667 0.3333 0.4216(5) 0.151(7) Uani 1 3 d S T P . .
F3 F 0.6860(8) 0.7184(7) 0.3823(4) 0.387(10) Uani 1 1 d D . . . .
F4 F 0.7132(12) 0.7606(9) 0.4259(5) 0.70(3) Uani 1 1 d D . . . .
F5 F 0.6595(15) 0.6698(10) 0.4235(6) 0.75(4) Uani 1 1 d D U . . .
C92 C 0.5407(13) 0.3581(9) 0.4529(5) 0.331(15) Uani 1 1 d D . . . .
H62 H 0.5675 0.3556 0.4654 0.496 Uiso 1 1 calc R U . . .
H63 H 0.5595 0.3849 0.4372 0.496 Uiso 1 1 calc R U . . .
H64 H 0.5193 0.3693 0.4649 0.496 Uiso 1 1 calc R U . . .
O11 O 0.4140(13) -0.0498(13) 0.1579(6) 0.318(15) Uiso 0.64(3) 1 d . . P . .
F12 F 0.3361(11) 0.2244(11) 0.1767(5) 0.38(2) Uani 0.5 1 d D . P . .
B1 B 0.6710(10) 0.7185(8) 0.4111(4) 0.80(6) Uani 1 1 d D U . . .
C96 C 0.5088(14) 0.2562(6) 0.4495(6) 0.359(17) Uani 1 1 d D . . . .
H65 H 0.5404 0.2690 0.4626 0.539 Uiso 1 1 calc R U . . .
H66 H 0.4759 0.2307 0.4603 0.539 Uiso 1 1 calc R U . . .
H67 H 0.5133 0.2377 0.4324 0.539 Uiso 1 1 calc R U . . .
C97 C 0.5000(11) 0.3703(13) 0.1483(4) 0.247(11) Uani 1 1 d . . . . .
C99 C 0.5037(8) 0.3037(8) 0.4393(4) 0.211(6) Uani 1 1 d D . . . .
C100 C 0.3502(13) -0.0412(14) 0.1757(7) 0.272(15) Uiso 0.64(3) 1 d D . P . .
H50 H 0.3346 -0.0173 0.1759 0.408 Uiso 0.64(3) 1 calc R U P . .
H51 H 0.3232 -0.0770 0.1681 0.408 Uiso 0.64(3) 1 calc R U P . .
H52 H 0.3605 -0.0451 0.1958 0.408 Uiso 0.64(3) 1 calc R U P . .
C101 C 0.496(2) 0.231(2) 0.2773(9) 0.39(4) Uani 0.71(4) 1 d D . P . .
H53 H 0.5253 0.2675 0.2723 0.587 Uiso 0.71(4) 1 calc R U P . .
H54 H 0.5107 0.2142 0.2910 0.587 Uiso 0.71(4) 1 calc R U P . .
H55 H 0.4837 0.2087 0.2592 0.587 Uiso 0.71(4) 1 calc R U P . .
B4 B 0.3321(8) 0.2200(9) 0.2069(5) 0.69(8) Uani 0.5 1 d D U P . .
C105 C 0.4010(19) 0.1809(16) 0.3011(9) 0.48(4) Uani 0.71(4) 1 d D U P . .
H56 H 0.3742 0.1889 0.3099 0.720 Uiso 0.71(4) 1 calc R U P . .
H57 H 0.3849 0.1572 0.2839 0.720 Uiso 0.71(4) 1 calc R U P . .
H58 H 0.4119 0.1627 0.3156 0.720 Uiso 0.71(4) 1 calc R U P . .
F7 F 0.4130(15) 0.3697(11) 0.2402(9) 0.530(18) Uiso 1 1 d D . . . .
B3 B 0.6667 0.3333 0.5574(9) 0.27(2) Uani 1 3 d DS T P . .
B2 B 0.4182(12) 0.4182(12) 0.2500 0.40(3) Uiso 1 2 d DS . P . .
F9 F 0.6332(13) 0.3534(16) 0.5489(8) 0.65(4) Uani 1 1 d D . . . .
F10 F 0.6667 0.3333 0.5879(8) 0.337(13) Uani 1 3 d DS T P . .
F13 F 0.2865(6) 0.1727(12) 0.2145(4) 0.325(15) Uani 0.5 1 d D . P . .
F14 F 0.3301(18) 0.2639(13) 0.2181(9) 0.75(7) Uani 0.5 1 d D U P . .
C112 C 0.4500(16) 0.2332(16) 0.2915(9) 0.36(3) Uani 0.71(4) 1 d D U P . .
C113 C 0.3995(12) -0.0172(15) 0.1562(7) 0.248(14) Uiso 0.64(3) 1 d D . P . .
C114 C 0.413(2) 0.026(2) 0.1344(13) 0.44(4) Uiso 0.64(3) 1 d D . P . .
H59 H 0.3935 0.0457 0.1396 0.663 Uiso 0.64(3) 1 calc R U P . .
H60 H 0.4519 0.0516 0.1345 0.663 Uiso 0.64(3) 1 calc R U P . .
H61 H 0.4012 0.0102 0.1147 0.663 Uiso 0.64(3) 1 calc R U P . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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
O1 P1 C1 121.0(4) . . ?
O1 P1 C1 121.0(4) . 2_655 ?
C1 P1 C1 95.8(5) . 2_655 ?
O1 P1 C1 121.0(4) . 3_665 ?
C1 P1 C1 95.8(5) . 3_665 ?
C1 P1 C1 95.8(5) 2_655 3_665 ?
C2 C1 C6 124.4(13) . . ?
C2 C1 P1 121.4(11) . . ?
C6 C1 P1 114.2(14) . . ?
C3 C2 C1 115.7(16) . . ?
C3 C2 O2 126.3(17) . . ?
C1 C2 O2 117.9(14) . . ?
C2 O2 C6 120.2(11) . 2_655 ?
C2 C3 C4 121.7(13) . . ?
O3 P2 C7 119.4(4) . . ?
O3 P2 C13 119.6(4) . . ?
C7 P2 C13 96.3(5) . . ?
O3 P2 C19 120.9(3) . . ?
C7 P2 C19 97.6(5) . . ?
C13 P2 C19 97.6(5) . . ?
C3 C4 C5 121.7(13) . . ?
C12 C7 C8 120.1(9) . . ?
C12 C7 P2 119.9(8) . . ?
C8 C7 P2 119.9(9) . . ?
C9 C8 O6 116.4(11) . . ?
C9 C8 C7 121.7(11) . . ?
O6 C8 C7 121.7(9) . . ?
C8 C9 C10 117.1(11) . . ?
C8 C9 C63 123.7(11) . . ?
C10 C9 C63 119.2(12) . . ?
C11 C10 C9 123.1(11) . . ?
C10 C11 C12 117.5(10) . . ?
O4 C12 C7 120.5(9) . . ?
O4 C12 C11 120.2(10) . . ?
C7 C12 C11 119.3(10) . . ?
C12 O4 C14 119.2(8) . . ?
C6 C5 C4 116.5(14) . . ?
C6 C5 C50 118.0(16) . . ?
C4 C5 C50 124.9(14) . . ?
C18 O5 C20 120.2(8) . . ?
C1 C6 C5 119.0(12) . . ?
C1 C6 O2 125.7(16) . 3_665 ?
C5 C6 O2 115.2(17) . 3_665 ?
C14 C13 C18 121.1(10) . . ?
C14 C13 P2 119.5(10) . . ?
C18 C13 P2 119.3(10) . . ?
C13 C14 O4 120.2(12) . . ?
C13 C14 C15 121.0(11) . . ?
O4 C14 C15 118.8(12) . . ?
C16 C15 C14 113.4(12) . . ?
C16 C15 C76 125.2(12) . 3_665 ?
C14 C15 C76 121.3(12) . 3_665 ?
C17 C16 C15 124.7(11) . . ?
C18 C17 C16 119.4(11) . . ?
C17 C18 O5 120.7(12) . . ?
C17 C18 C13 119.1(11) . . ?
O5 C18 C13 120.1(11) . . ?
C24 C19 C20 120.4(9) . . ?
C24 C19 P2 121.1(10) . . ?
C20 C19 P2 118.3(9) . . ?
C21 C20 O5 117.6(10) . . ?
C21 C20 C19 122.0(9) . . ?
O5 C20 C19 120.2(11) . . ?
C20 C21 C22 113.6(10) . . ?
C20 C21 C37 121.1(9) . . ?
C22 C21 C37 125.2(10) . . ?
C23 C22 C21 124.5(10) . . ?
C24 C23 C22 119.5(9) . . ?
O6 C24 C23 119.8(10) . . ?
O6 C24 C19 121.8(11) . . ?
C23 C24 C19 118.4(10) . . ?
C24 O6 C8 119.3(8) . . ?
C26 N1 C30 117.5(8) . . ?
C26 N1 Zn1 122.6(8) . . ?
C30 N1 Zn1 119.7(8) . . ?
N1 C26 C27 122.9(10) . . ?
C28 C27 C26 114.7(11) . . ?
C28 C27 C25 126.4(13) . . ?
C26 C27 C25 118.9(13) . . ?
C27 C28 C29 120.3(12) . . ?
C30 C29 C28 121.9(10) . . ?
C29 C30 N1 122.7(11) . . ?
C29 C30 C31 123.6(12) . . ?
N1 C30 C31 113.5(10) . . ?
C35 N2 C31 116.3(9) . . ?
C35 N2 Zn1 125.9(7) . . ?
C31 N2 Zn1 116.9(8) . . ?
C32 C31 N2 122.7(10) . . ?
C32 C31 C30 123.4(12) . . ?
N2 C31 C30 113.8(11) . . ?
C31 C32 C33 120.6(11) . . ?
C34 C33 C32 118.3(10) . . ?
C33 C34 C35 118.8(10) . . ?
C33 C34 C36 119.8(11) . . ?
C35 C34 C36 121.4(10) . . ?
N2 C35 C34 122.9(9) . . ?
C37 C36 C34 178.7(11) . . ?
C36 C37 C21 174.8(10) . . ?
N1 Zn1 N1 100.2(3) 2_655 3_665 ?
N1 Zn1 N1 100.2(3) 2_655 . ?
N1 Zn1 N1 100.2(3) 3_665 . ?
N1 Zn1 N2 169.8(3) 2_655 . ?
N1 Zn1 N2 89.4(3) 3_665 . ?
N1 Zn1 N2 74.6(4) . . ?
N1 Zn1 N2 74.6(4) 2_655 2_655 ?
N1 Zn1 N2 169.8(4) 3_665 2_655 ?
N1 Zn1 N2 89.5(3) . 2_655 ?
N2 Zn1 N2 96.3(3) . 2_655 ?
N1 Zn1 N2 89.5(3) 2_655 3_665 ?
N1 Zn1 N2 74.6(4) 3_665 3_665 ?
N1 Zn1 N2 169.8(3) . 3_665 ?
N2 Zn1 N2 96.3(3) . 3_665 ?
N2 Zn1 N2 96.3(3) 2_655 3_665 ?
C40 C39 C43 120.0 . . ?
C40 C39 C38 118.5(16) . . ?
C43 C39 C38 121.5(16) . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 N3 120.0 . . ?
C41 C42 C44 128.8(15) . . ?
N3 C42 C44 111.2(15) . . ?
C43 N3 C42 120.0 . . ?
C43 N3 Zn2 125.4(9) . . ?
C42 N3 Zn2 114.2(9) . . ?
N3 C43 C39 120.0 . . ?
C44 N4 C48 121.5(16) . . ?
C44 N4 Zn2 114.8(15) . . ?
C48 N4 Zn2 123.5(14) . . ?
N4 C44 C45 120.8(16) . . ?
N4 C44 C42 122(2) . . ?
C45 C44 C42 118(2) . . ?
C44 C45 C46 122.2(15) . . ?
C47 C46 C45 109.5(19) . . ?
C48 C47 C46 127.1(19) . . ?
C48 C47 C49 117.6(19) . . ?
C46 C47 C49 115(3) . . ?
N4 C48 C47 118.7(17) . . ?
C50 C49 C47 176.4(18) . . ?
C49 C50 C5 177.6(15) . . ?
C53 C52 C56 120.0 . . ?
C53 C52 C51 123(2) . . ?
C56 C52 C51 117(2) . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
N5 C55 C54 120.0 . . ?
N5 C55 C57 117.7(13) . . ?
C54 C55 C57 121.7(14) . . ?
C56 N5 C55 120.0 . . ?
C56 N5 Zn2 123.4(9) . . ?
C55 N5 Zn2 116.4(8) . . ?
N5 C56 C52 120.0 . . ?
C58 C57 N6 118.8(15) . . ?
C58 C57 C55 128.4(18) . . ?
N6 C57 C55 111.2(19) . . ?
C59 C58 C57 124.0(14) . . ?
C58 C59 C60 119.2(14) . . ?
C62 C60 C59 123.5(13) . . ?
C62 C60 C61 119.8(11) . . ?
C59 C60 C61 116.5(14) . . ?
N6 C61 C60 124.9(11) . . ?
C61 N6 C57 115.3(13) . . ?
C61 N6 Zn2 126.1(10) . . ?
C57 N6 Zn2 118.4(13) . . ?
C63 C62 C60 177.4(12) . . ?
C62 C63 C9 172.0(11) . . ?
C65 N7 C69 120.0 . . ?
C65 N7 Zn2 119.8(11) . . ?
C69 N7 Zn2 117.7(11) . . ?
N7 C65 C66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C64 126(2) . . ?
C67 C66 C64 114(2) . . ?
C68 C67 C66 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 N7 120.0 . . ?
C68 C69 C70 124.2(14) . . ?
N7 C69 C70 115.8(14) . . ?
C70 N8 C74 120.0 . . ?
C70 N8 Zn2 119.4(8) . . ?
C74 N8 Zn2 120.5(8) . . ?
N8 C70 C71 120.0 . . ?
N8 C70 C69 108.8(12) . . ?
C71 C70 C69 131.1(12) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 C75 124.2(11) . . ?
C72 C73 C75 115.6(11) . . ?
C73 C74 N8 120.0 . . ?
C76 C75 C73 176.5(11) . . ?
C75 C76 C15 177.0(12) . 2_655 ?
N7 Zn2 N4 163.2(6) . . ?
N7 Zn2 N8 75.2(6) . . ?
N4 Zn2 N8 94.4(4) . . ?
N7 Zn2 N5 101.7(7) . . ?
N4 Zn2 N5 89.9(5) . . ?
N8 Zn2 N5 173.6(5) . . ?
N7 Zn2 N6 93.9(4) . . ?
N4 Zn2 N6 100.7(6) . . ?
N8 Zn2 N6 98.3(4) . . ?
N5 Zn2 N6 76.2(6) . . ?
N7 Zn2 N3 89.1(5) . . ?
N4 Zn2 N3 77.6(7) . . ?
N8 Zn2 N3 90.0(4) . . ?
N5 Zn2 N3 95.5(6) . . ?
N6 Zn2 N3 171.6(5) . . ?
F1 B0 F1 107.2(11) 2_655 . ?
F1 B0 F1 107.2(11) 2_655 3_665 ?
F1 B0 F1 107.2(11) . 3_665 ?
F1 B0 F0 111.7(10) 2_655 . ?
F1 B0 F0 111.7(10) . . ?
F1 B0 F0 111.7(10) 3_665 . ?
F5 B1 F3 107.7(14) . . ?
F5 B1 F4 110.0(15) . . ?
F3 B1 F4 109.1(14) . . ?
F5 B1 F2 108.7(13) . . ?
F3 B1 F2 112.2(13) . . ?
F4 B1 F2 109.1(14) . . ?
O8 C97 C83 114(2) . . ?
O8 C97 C86 116(2) . . ?
C83 C97 C86 128.4(16) . . ?
O7 C99 C92 120.5(18) . . ?
O7 C99 C96 121(2) . . ?
C92 C99 C96 117.9(16) . . ?
F13 B4 F11 109.0(12) . . ?
F13 B4 F14 110.6(15) . . ?
F11 B4 F14 108.5(15) . . ?
F13 B4 F12 109.6(14) . . ?
F11 B4 F12 110.2(14) . . ?
F14 B4 F12 108.9(15) . . ?
F10 B3 F9 106.1(12) . 2_655 ?
F10 B3 F9 106.1(12) . 3_665 ?
F9 B3 F9 112.6(11) 2_655 3_665 ?
F10 B3 F9 106.1(12) . . ?
F9 B3 F9 112.6(11) 2_655 . ?
F9 B3 F9 112.6(11) 3_665 . ?
F7 B2 F7 113(4) 6 . ?
F7 B2 F6 113.9(18) 6 . ?
F7 B2 F6 105.4(17) . . ?
F7 B2 F6 105.4(17) 6 6 ?
F7 B2 F6 113.9(18) . 6 ?
F6 B2 F6 105(3) . 6 ?
C101 C112 C105 119(2) . . ?
C101 C112 O9 137(3) . . ?
C105 C112 O9 99(3) . . ?
O11 C113 C114 131(4) . . ?
O11 C113 C100 102(3) . . ?
C114 C113 C100 124(2) . . ?
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
O1 P1 1.428(13) . ?
P1 C1 1.807(13) . ?
P1 C1 1.807(13) 2_655 ?
P1 C1 1.807(13) 3_665 ?
C1 C2 1.366(18) . ?
C1 C6 1.369(17) . ?
C2 C3 1.356(18) . ?
C2 O2 1.376(17) . ?
O2 C6 1.395(13) 2_655 ?
C3 C4 1.381(18) . ?
O3 P2 1.472(6) . ?
P2 C7 1.698(10) . ?
P2 C13 1.745(10) . ?
P2 C19 1.746(10) . ?
C4 C5 1.391(19) . ?
C7 C12 1.381(13) . ?
C7 C8 1.424(13) . ?
C8 C9 1.351(13) . ?
C8 O6 1.404(12) . ?
C9 C10 1.412(15) . ?
C9 C63 1.45(2) . ?
C10 C11 1.408(16) . ?
C11 C12 1.416(14) . ?
C12 O4 1.344(11) . ?
O4 C14 1.371(12) . ?
C5 C6 1.385(18) . ?
C5 C50 1.44(3) . ?
O5 C18 1.383(13) . ?
O5 C20 1.401(11) . ?
C6 O2 1.395(13) 3_665 ?
C13 C14 1.371(14) . ?
C13 C18 1.388(14) . ?
C14 C15 1.447(16) . ?
C15 C16 1.400(16) . ?
C15 C76 1.47(2) 3_665 ?
C16 C17 1.369(15) . ?
C17 C18 1.368(15) . ?
C19 C24 1.390(13) . ?
C19 C20 1.402(13) . ?
C20 C21 1.398(14) . ?
C21 C22 1.417(13) . ?
C21 C37 1.421(18) . ?
C22 C23 1.374(12) . ?
C23 C24 1.369(13) . ?
C24 O6 1.362(12) . ?
C25 C27 1.541(17) . ?
N1 C26 1.327(13) . ?
N1 C30 1.335(12) . ?
N1 Zn1 2.125(7) . ?
C26 C27 1.486(16) . ?
C27 C28 1.351(16) . ?
C28 C29 1.366(16) . ?
C29 C30 1.329(14) . ?
C30 C31 1.504(15) . ?
N2 C35 1.349(12) . ?
N2 C31 1.358(12) . ?
N2 Zn1 2.156(9) . ?
C31 C32 1.330(14) . ?
C32 C33 1.374(14) . ?
C33 C34 1.366(14) . ?
C34 C35 1.373(13) . ?
C34 C36 1.431(17) . ?
C36 C37 1.192(18) . ?
Zn1 N1 2.125(7) 2_655 ?
Zn1 N1 2.125(7) 3_665 ?
Zn1 N2 2.156(9) 2_655 ?
Zn1 N2 2.156(9) 3_665 ?
C38 C39 1.48(3) . ?
C39 C40 1.3900 . ?
C39 C43 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 N3 1.3900 . ?
C42 C44 1.507(19) . ?
N3 C43 1.3900 . ?
N3 Zn2 2.160(9) . ?
N4 C44 1.254(19) . ?
N4 C48 1.344(19) . ?
N4 Zn2 2.123(14) . ?
C44 C45 1.42(3) . ?
C45 C46 1.44(3) . ?
C46 C47 1.37(2) . ?
C47 C48 1.36(2) . ?
C47 C49 1.40(3) . ?
C49 C50 1.35(3) . ?
C51 C52 1.53(3) . ?
C52 C53 1.3900 . ?
C52 C56 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 N5 1.3900 . ?
C55 C57 1.47(2) . ?
N5 C56 1.3900 . ?
N5 Zn2 2.133(11) . ?
C57 C58 1.38(2) . ?
C57 N6 1.43(2) . ?
C58 C59 1.31(2) . ?
C59 C60 1.400(17) . ?
C60 C62 1.39(2) . ?
C60 C61 1.415(17) . ?
C61 N6 1.355(15) . ?
N6 Zn2 2.136(11) . ?
C62 C63 1.22(2) . ?
C64 C66 1.485(17) . ?
N7 C65 1.3900 . ?
N7 C69 1.3900 . ?
N7 Zn2 2.031(11) . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.472(13) . ?
N8 C70 1.3900 . ?
N8 C74 1.3900 . ?
N8 Zn2 2.123(9) . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C73 C75 1.403(18) . ?
C75 C76 1.134(17) . ?
C76 C15 1.47(2) 2_655 ?
F0 B0 1.38(2) . ?
O7 C99 1.149(17) . ?
O8 C97 1.306(17) . ?
F1 B0 1.345(13) . ?
F2 B1 1.345(10) . ?
F6 B2 1.360(10) . ?
C83 C97 1.39(3) . ?
O9 C112 1.53(5) . ?
C86 C97 1.47(3) . ?
F11 B4 1.342(10) . ?
B0 F1 1.344(13) 2_655 ?
B0 F1 1.345(13) 3_665 ?
F3 B1 1.343(10) . ?
F4 B1 1.344(10) . ?
F5 B1 1.343(10) . ?
C92 C99 1.469(17) . ?
O11 C113 1.17(3) . ?
F12 B4 1.345(10) . ?
C96 C99 1.472(17) . ?
C100 C113 1.469(19) . ?
C101 C112 1.47(2) . ?
B4 F13 1.338(10) . ?
B4 F14 1.345(10) . ?
C105 C112 1.47(2) . ?
F7 B2 1.354(10) . ?
B3 F10 1.356(11) . ?
B3 F9 1.359(10) 2_655 ?
B3 F9 1.359(10) 3_665 ?
B3 F9 1.359(10) . ?
B2 F7 1.354(10) 6 ?
B2 F6 1.360(10) 6 ?
C113 C114 1.44(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C2 89.4(10) . . . . ?
C1 P1 C1 C2 -42.3(12) 2_655 . . . ?
C1 P1 C1 C2 -138.8(8) 3_665 . . . ?
O1 P1 C1 C6 -92.3(8) . . . . ?
C1 P1 C1 C6 135.9(7) 2_655 . . . ?
C1 P1 C1 C6 39.4(10) 3_665 . . . ?
C6 C1 C2 C3 8.8(17) . . . . ?
P1 C1 C2 C3 -173.1(9) . . . . ?
C6 C1 C2 O2 -167.4(10) . . . . ?
P1 C1 C2 O2 10.7(14) . . . . ?
C3 C2 O2 C6 -143.3(13) . . . 2_655 ?
C1 C2 O2 C6 32.5(15) . . . 2_655 ?
C1 C2 C3 C4 -0.7(17) . . . . ?
O2 C2 C3 C4 175.1(11) . . . . ?
C2 C3 C4 C5 -3.2(19) . . . . ?
O3 P2 C7 C12 88.4(8) . . . . ?
C13 P2 C7 C12 -40.9(8) . . . . ?
C19 P2 C7 C12 -139.5(7) . . . . ?
O3 P2 C7 C8 -95.0(8) . . . . ?
C13 P2 C7 C8 135.7(8) . . . . ?
C19 P2 C7 C8 37.1(8) . . . . ?
C12 C7 C8 C9 -9.8(13) . . . . ?
P2 C7 C8 C9 173.6(7) . . . . ?
C12 C7 C8 O6 165.0(8) . . . . ?
P2 C7 C8 O6 -11.7(11) . . . . ?
O6 C8 C9 C10 -174.9(8) . . . . ?
C7 C8 C9 C10 0.1(13) . . . . ?
O6 C8 C9 C63 3.1(13) . . . . ?
C7 C8 C9 C63 178.2(9) . . . . ?
C8 C9 C10 C11 7.3(15) . . . . ?
C63 C9 C10 C11 -170.8(10) . . . . ?
C9 C10 C11 C12 -5.0(15) . . . . ?
C8 C7 C12 O4 -165.0(8) . . . . ?
P2 C7 C12 O4 11.6(11) . . . . ?
C8 C7 C12 C11 12.0(12) . . . . ?
P2 C7 C12 C11 -171.4(7) . . . . ?
C10 C11 C12 O4 172.2(9) . . . . ?
C10 C11 C12 C7 -4.8(13) . . . . ?
C7 C12 O4 C14 33.7(12) . . . . ?
C11 C12 O4 C14 -143.3(9) . . . . ?
C3 C4 C5 C6 -0.4(19) . . . . ?
C3 C4 C5 C50 -171.0(12) . . . . ?
C2 C1 C6 C5 -12.7(17) . . . . ?
P1 C1 C6 C5 169.1(9) . . . . ?
C2 C1 C6 O2 168.4(10) . . . 3_665 ?
P1 C1 C6 O2 -9.8(14) . . . 3_665 ?
C4 C5 C6 C1 7.9(17) . . . . ?
C50 C5 C6 C1 179.1(11) . . . . ?
C4 C5 C6 O2 -173.1(11) . . . 3_665 ?
C50 C5 C6 O2 -1.9(16) . . . 3_665 ?
O3 P2 C13 C14 -92.1(8) . . . . ?
C7 P2 C13 C14 36.9(9) . . . . ?
C19 P2 C13 C14 135.6(8) . . . . ?
O3 P2 C13 C18 91.8(9) . . . . ?
C7 P2 C13 C18 -139.1(8) . . . . ?
C19 P2 C13 C18 -40.4(9) . . . . ?
C18 C13 C14 O4 172.2(9) . . . . ?
P2 C13 C14 O4 -3.8(12) . . . . ?
C18 C13 C14 C15 -10.2(15) . . . . ?
P2 C13 C14 C15 173.9(9) . . . . ?
C12 O4 C14 C13 -37.5(13) . . . . ?
C12 O4 C14 C15 144.8(10) . . . . ?
C13 C14 C15 C16 9.7(15) . . . . ?
O4 C14 C15 C16 -172.6(10) . . . . ?
C13 C14 C15 C76 -174.5(10) . . . 3_665 ?
O4 C14 C15 C76 3.2(16) . . . 3_665 ?
C14 C15 C16 C17 -9.1(18) . . . . ?
C76 C15 C16 C17 175.3(12) 3_665 . . . ?
C15 C16 C17 C18 8.6(19) . . . . ?
C16 C17 C18 O5 168.3(10) . . . . ?
C16 C17 C18 C13 -7.9(17) . . . . ?
C20 O5 C18 C17 -142.1(11) . . . . ?
C20 O5 C18 C13 34.1(13) . . . . ?
C14 C13 C18 C17 9.0(15) . . . . ?
P2 C13 C18 C17 -175.1(9) . . . . ?
C14 C13 C18 O5 -167.3(9) . . . . ?
P2 C13 C18 O5 8.7(13) . . . . ?
O3 P2 C19 C24 94.9(7) . . . . ?
C7 P2 C19 C24 -36.2(7) . . . . ?
C13 P2 C19 C24 -133.7(7) . . . . ?
O3 P2 C19 C20 -90.8(7) . . . . ?
C7 P2 C19 C20 138.1(6) . . . . ?
C13 P2 C19 C20 40.6(7) . . . . ?
C18 O5 C20 C21 141.6(9) . . . . ?
C18 O5 C20 C19 -33.3(12) . . . . ?
C24 C19 C20 C21 -10.3(12) . . . . ?
P2 C19 C20 C21 175.3(7) . . . . ?
C24 C19 C20 O5 164.4(7) . . . . ?
P2 C19 C20 O5 -9.9(10) . . . . ?
O5 C20 C21 C22 -175.7(7) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
O5 C20 C21 C37 8.5(12) . . . . ?
C19 C20 C21 C37 -176.7(8) . . . . ?
C20 C21 C22 C23 9.3(12) . . . . ?
C37 C21 C22 C23 -175.1(8) . . . . ?
C21 C22 C23 C24 -6.3(12) . . . . ?
C22 C23 C24 O6 174.5(8) . . . . ?
C22 C23 C24 C19 -5.4(12) . . . . ?
C20 C19 C24 O6 -166.4(8) . . . . ?
P2 C19 C24 O6 7.7(11) . . . . ?
C20 C19 C24 C23 13.4(12) . . . . ?
P2 C19 C24 C23 -172.4(6) . . . . ?
C23 C24 O6 C8 -151.6(8) . . . . ?
C19 C24 O6 C8 28.3(12) . . . . ?
C9 C8 O6 C24 148.4(8) . . . . ?
C7 C8 O6 C24 -26.6(12) . . . . ?
C30 N1 C26 C27 2.0(12) . . . . ?
Zn1 N1 C26 C27 -173.4(6) . . . . ?
N1 C26 C27 C28 -2.4(15) . . . . ?
N1 C26 C27 C25 178.9(9) . . . . ?
C26 C27 C28 C29 3.0(19) . . . . ?
C25 C27 C28 C29 -178.4(12) . . . . ?
C27 C28 C29 C30 -4(2) . . . . ?
C28 C29 C30 N1 3.2(17) . . . . ?
C28 C29 C30 C31 177.9(12) . . . . ?
C26 N1 C30 C29 -2.4(13) . . . . ?
Zn1 N1 C30 C29 173.2(8) . . . . ?
C26 N1 C30 C31 -177.6(8) . . . . ?
Zn1 N1 C30 C31 -2.0(10) . . . . ?
C35 N2 C31 C32 -5.9(13) . . . . ?
Zn1 N2 C31 C32 164.2(8) . . . . ?
C35 N2 C31 C30 176.0(7) . . . . ?
Zn1 N2 C31 C30 -14.0(10) . . . . ?
C29 C30 C31 C32 17.1(16) . . . . ?
N1 C30 C31 C32 -167.7(10) . . . . ?
C29 C30 C31 N2 -164.8(9) . . . . ?
N1 C30 C31 N2 10.4(12) . . . . ?
N2 C31 C32 C33 6.0(17) . . . . ?
C30 C31 C32 C33 -176.0(10) . . . . ?
C31 C32 C33 C34 -0.7(16) . . . . ?
C32 C33 C34 C35 -4.2(14) . . . . ?
C32 C33 C34 C36 178.5(9) . . . . ?
C31 N2 C35 C34 0.7(12) . . . . ?
Zn1 N2 C35 C34 -168.3(6) . . . . ?
C33 C34 C35 N2 4.3(13) . . . . ?
C36 C34 C35 N2 -178.4(8) . . . . ?
C43 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 178(2) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 N3 0.0 . . . . ?
C40 C41 C42 C44 179.8(14) . . . . ?
C41 C42 N3 C43 0.0 . . . . ?
C44 C42 N3 C43 -179.8(12) . . . . ?
C41 C42 N3 Zn2 172.9(9) . . . . ?
C44 C42 N3 Zn2 -6.9(11) . . . . ?
C42 N3 C43 C39 0.0 . . . . ?
Zn2 N3 C43 C39 -172.1(10) . . . . ?
C40 C39 C43 N3 0.0 . . . . ?
C38 C39 C43 N3 -178(2) . . . . ?
C48 N4 C44 C45 -1(2) . . . . ?
Zn2 N4 C44 C45 173.7(13) . . . . ?
C48 N4 C44 C42 180.0(12) . . . . ?
Zn2 N4 C44 C42 -5.5(17) . . . . ?
C41 C42 C44 N4 -171.3(12) . . . . ?
N3 C42 C44 N4 8.5(18) . . . . ?
C41 C42 C44 C45 9(2) . . . . ?
N3 C42 C44 C45 -170.7(13) . . . . ?
N4 C44 C45 C46 1(3) . . . . ?
C42 C44 C45 C46 -179.7(14) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C45 C46 C47 C48 -6(2) . . . . ?
C45 C46 C47 C49 179.5(13) . . . . ?
C44 N4 C48 C47 -3(2) . . . . ?
Zn2 N4 C48 C47 -176.7(9) . . . . ?
C46 C47 C48 N4 7(2) . . . . ?
C49 C47 C48 N4 -178.9(11) . . . . ?
C56 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C54 179(3) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 N5 0.0 . . . . ?
C53 C54 C55 C57 170.7(15) . . . . ?
C54 C55 N5 C56 0.0 . . . . ?
C57 C55 N5 C56 -171.1(14) . . . . ?
C54 C55 N5 Zn2 174.8(9) . . . . ?
C57 C55 N5 Zn2 3.8(14) . . . . ?
C55 N5 C56 C52 0.0 . . . . ?
Zn2 N5 C56 C52 -174.5(10) . . . . ?
C53 C52 C56 N5 0.0 . . . . ?
C51 C52 C56 N5 -179(3) . . . . ?
N5 C55 C57 C58 -170.1(16) . . . . ?
C54 C55 C57 C58 19(2) . . . . ?
N5 C55 C57 N6 -5.2(17) . . . . ?
C54 C55 C57 N6 -176.1(10) . . . . ?
N6 C57 C58 C59 13(2) . . . . ?
C55 C57 C58 C59 176.8(16) . . . . ?
C57 C58 C59 C60 -13(2) . . . . ?
C58 C59 C60 C62 -179.9(13) . . . . ?
C58 C59 C60 C61 5.7(18) . . . . ?
C62 C60 C61 N6 -172.7(10) . . . . ?
C59 C60 C61 N6 1.9(16) . . . . ?
C60 C61 N6 C57 -2.2(16) . . . . ?
C60 C61 N6 Zn2 -177.2(8) . . . . ?
C58 C57 N6 C61 -4.6(19) . . . . ?
C55 C57 N6 C61 -171.2(11) . . . . ?
C58 C57 N6 Zn2 170.9(12) . . . . ?
C55 C57 N6 Zn2 4.3(15) . . . . ?
C69 N7 C65 C66 0.0 . . . . ?
Zn2 N7 C65 C66 161.8(6) . . . . ?
N7 C65 C66 C67 0.0 . . . . ?
N7 C65 C66 C64 179.8(12) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C64 C66 C67 C68 -179.8(11) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 N7 0.0 . . . . ?
C67 C68 C69 C70 178.4(8) . . . . ?
C65 N7 C69 C68 0.0 . . . . ?
Zn2 N7 C69 C68 -162.1(5) . . . . ?
C65 N7 C69 C70 -178.5(7) . . . . ?
Zn2 N7 C69 C70 19.3(7) . . . . ?
C74 N8 C70 C71 0.0 . . . . ?
Zn2 N8 C70 C71 178.0(4) . . . . ?
C74 N8 C70 C69 177.7(6) . . . . ?
Zn2 N8 C70 C69 -4.4(5) . . . . ?
C68 C69 C70 N8 172.5(4) . . . . ?
N7 C69 C70 N8 -9.1(7) . . . . ?
C68 C69 C70 C71 -10.2(9) . . . . ?
N7 C69 C70 C71 168.3(5) . . . . ?
N8 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C72 -177.1(8) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C75 -176.0(7) . . . . ?
C72 C73 C74 N8 0.0 . . . . ?
C75 C73 C74 N8 175.7(8) . . . . ?
C70 N8 C74 C73 0.0 . . . . ?
Zn2 N8 C74 C73 -178.0(5) . . . . ?
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 0.000 0.000 0.000 909 103 ' '
2 0.000 0.000 0.250 2570 215 ' '
3 0.000 0.000 0.500 907 103 ' '
4 0.000 0.000 0.750 2568 216 ' '
5 0.654 0.227 0.001 29 5 ' '
6 0.573 0.227 0.501 29 6 ' '
7 0.541 0.219 0.016 8 1 ' '
8 0.678 0.219 0.516 8 1 ' '
9 0.574 0.348 0.001 28 6 ' '
10 0.775 0.348 0.501 29 6 ' '
11 0.786 0.326 0.017 8 1 ' '
12 0.540 0.326 0.517 8 1 ' '
13 0.654 0.427 0.501 29 5 ' '
14 0.773 0.427 1.001 29 6 ' '
15 0.675 0.460 0.017 8 1 ' '
16 0.785 0.461 0.517 8 1 ' '
17 0.219 0.542 0.484 8 1 ' '
18 0.323 0.542 0.984 8 1 ' '
19 0.225 0.574 -0.001 28 5 ' '
20 0.349 0.574 0.499 29 6 ' '
21 0.227 0.655 0.499 29 5 ' '
22 0.427 0.655 0.999 29 6 ' '
23 0.459 0.678 0.484 8 1 ' '
24 0.219 0.678 0.984 8 1 ' '
25 0.426 0.775 0.499 28 5 ' '
26 0.348 0.775 0.999 29 6 ' '
27 0.325 0.785 0.483 8 1 ' '
28 0.461 0.785 0.983 8 1 ' '
