#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211218.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_7211218
loop_
_publ_author_name
'Stefankiewicz, Artur R.'
'Harrowfield, Jack'
'Madalan, Augustin M.'
'Lehn, Jean-Marie'
_publ_section_title
;
 Tuning the planarity of [2 × 2] grids
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9128
_journal_paper_doi               10.1039/c3ce41510d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C118 H103 F24 N31 O33 S8 Zn4'
_chemical_formula_weight         3457.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.541(6)
_cell_length_b                   18.148(4)
_cell_length_c                   27.020(5)
_cell_measurement_reflns_used    8540
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     14486(5)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32162
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6932
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         16927
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1590P)²+2.5705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                9798
_reflns_number_total             16927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41510d.txt
_cod_data_source_block           as12a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7211218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, 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
C1 C 0.14253(16) 0.8245(3) 0.20686(19) 0.0304(11) Uani 1 1 d . . .
C2 C 0.15122(18) 0.8987(3) 0.2183(2) 0.0388(13) Uani 1 1 d . . .
H2 H 0.1514 0.9149 0.2517 0.047 Uiso 1 1 calc R . .
C3 C 0.15951(18) 0.9482(3) 0.1799(2) 0.0428(14) Uani 1 1 d . . .
H3 H 0.1643 0.9987 0.1874 0.051 Uiso 1 1 calc R . .
C4 C 0.16088(19) 0.9256(3) 0.1313(2) 0.0435(14) Uani 1 1 d . . .
H4 H 0.1668 0.9599 0.1055 0.052 Uiso 1 1 calc R . .
C5 C 0.15349(18) 0.8521(3) 0.1208(2) 0.0394(13) Uani 1 1 d . . .
H5 H 0.1546 0.8361 0.0873 0.047 Uiso 1 1 calc R . .
C6 C 0.14449(16) 0.8006(3) 0.1578(2) 0.0323(11) Uani 1 1 d . . .
C7 C 0.13755(16) 0.7251(3) 0.14188(19) 0.0322(11) Uani 1 1 d . . .
H7 H 0.1390 0.7161 0.1073 0.039 Uiso 1 1 calc R . .
C8 C 0.11484(15) 0.5410(3) 0.16880(17) 0.0254(10) Uani 1 1 d . . .
C9 C 0.10652(15) 0.4765(3) 0.14308(17) 0.0279(10) Uani 1 1 d . . .
H9 H 0.1052 0.4757 0.1080 0.033 Uiso 1 1 calc R . .
C10 C 0.10014(15) 0.4131(3) 0.17093(17) 0.0253(10) Uani 1 1 d . . .
C11 C 0.10783(14) 0.4803(3) 0.24309(16) 0.0234(10) Uani 1 1 d . . .
C12 C 0.10877(17) 0.4829(3) 0.29796(18) 0.0316(11) Uani 1 1 d . . .
C13 C 0.1505(2) 0.4793(3) 0.3222(2) 0.0412(13) Uani 1 1 d . . .
H13 H 0.1778 0.4755 0.3038 0.049 Uiso 1 1 calc R . .
C14 C 0.1517(3) 0.4814(3) 0.3733(2) 0.0552(18) Uani 1 1 d . . .
H14 H 0.1800 0.4789 0.3898 0.066 Uiso 1 1 calc R . .
C15 C 0.1134(3) 0.4870(3) 0.4004(2) 0.072(2) Uani 1 1 d . . .
H15 H 0.1150 0.4881 0.4355 0.086 Uiso 1 1 calc R . .
C16 C 0.0706(3) 0.4912(3) 0.3761(3) 0.071(2) Uani 1 1 d . . .
H16 H 0.0436 0.4960 0.3948 0.085 Uiso 1 1 calc R . .
C17 C 0.0688(2) 0.4882(3) 0.3251(2) 0.0434(14) Uani 1 1 d . . .
H17 H 0.0404 0.4898 0.3086 0.052 Uiso 1 1 calc R . .
C18 C 0.08151(16) 0.2255(3) 0.15259(19) 0.0316(11) Uani 1 1 d . . .
H18 H 0.0832 0.2288 0.1176 0.038 Uiso 1 1 calc R . .
C19 C 0.07308(16) 0.1532(3) 0.1737(2) 0.0333(12) Uani 1 1 d . . .
C20 C 0.06474(19) 0.0955(3) 0.1390(2) 0.0447(14) Uani 1 1 d . . .
H20 H 0.0653 0.1063 0.1046 0.054 Uiso 1 1 calc R . .
C21 C 0.0560(2) 0.0254(3) 0.1541(3) 0.0530(16) Uani 1 1 d . . .
H21 H 0.0502 -0.0124 0.1306 0.064 Uiso 1 1 calc R . .
C22 C 0.05558(19) 0.0100(3) 0.2047(3) 0.0531(17) Uani 1 1 d . . .
H22 H 0.0498 -0.0389 0.2156 0.064 Uiso 1 1 calc R . .
C23 C 0.06344(19) 0.0647(3) 0.2394(2) 0.0453(14) Uani 1 1 d . . .
H23 H 0.0629 0.0534 0.2737 0.054 Uiso 1 1 calc R . .
C24 C 0.07217(16) 0.1364(3) 0.2237(2) 0.0331(11) Uani 1 1 d . . .
C25 C 0.23280(16) 0.6245(3) 0.27641(18) 0.0305(11) Uani 1 1 d . . .
C26 C 0.27533(17) 0.6005(3) 0.2618(2) 0.0393(13) Uani 1 1 d . . .
H26 H 0.2824 0.5982 0.2275 0.047 Uiso 1 1 calc R . .
C27 C 0.30768(19) 0.5799(3) 0.2963(2) 0.0465(14) Uani 1 1 d . . .
H27 H 0.3367 0.5641 0.2856 0.056 Uiso 1 1 calc R . .
C28 C 0.29760(18) 0.5824(4) 0.3466(2) 0.0491(15) Uani 1 1 d . . .
H28 H 0.3196 0.5678 0.3703 0.059 Uiso 1 1 calc R . .
C29 C 0.25579(18) 0.6061(3) 0.3615(2) 0.0458(14) Uani 1 1 d . . .
H29 H 0.2493 0.6084 0.3959 0.055 Uiso 1 1 calc R . .
C30 C 0.22178(16) 0.6275(3) 0.32704(18) 0.0307(11) Uani 1 1 d . . .
C31 C 0.17839(16) 0.6475(3) 0.34724(18) 0.0300(11) Uani 1 1 d . . .
H31 H 0.1769 0.6546 0.3820 0.036 Uiso 1 1 calc R . .
C32 C 0.06232(15) 0.6729(3) 0.32936(17) 0.0246(10) Uani 1 1 d . . .
C33 C -0.02365(16) 0.3198(3) 0.35749(18) 0.0299(11) Uani 1 1 d . . .
H33 H -0.0247 0.3172 0.3926 0.036 Uiso 1 1 calc R . .
C34 C 0.01697(15) 0.3163(2) 0.33154(17) 0.0244(10) Uani 1 1 d . . .
C35 C -0.02089(15) 0.3235(2) 0.25721(17) 0.0242(10) Uani 1 1 d . . .
C36 C -0.02078(16) 0.3174(3) 0.20241(19) 0.0385(13) Uani 1 1 d . . .
C37 C -0.02830(17) 0.2470(4) 0.1822(2) 0.0481(15) Uani 1 1 d . . .
H37 H -0.0328 0.2060 0.2035 0.058 Uiso 1 1 calc R . .
C38 C -0.0291(2) 0.2373(5) 0.1305(3) 0.066(2) Uani 1 1 d . . .
H38 H -0.0335 0.1900 0.1163 0.079 Uiso 1 1 calc R . .
C39 C -0.0235(2) 0.2962(6) 0.1025(3) 0.071(2) Uani 1 1 d . . .
H39 H -0.0249 0.2896 0.0677 0.085 Uiso 1 1 calc R . .
C40 C -0.0158(2) 0.3672(6) 0.1199(3) 0.076(3) Uani 1 1 d . . .
H40 H -0.0115 0.4076 0.0981 0.091 Uiso 1 1 calc R . .
C41 C -0.01478(19) 0.3760(4) 0.1723(2) 0.0536(16) Uani 1 1 d . . .
H41 H -0.0099 0.4235 0.1862 0.064 Uiso 1 1 calc R . .
C42 C 0.13260(16) 0.3038(3) 0.35781(19) 0.0301(11) Uani 1 1 d . . .
H42 H 0.1281 0.2992 0.3925 0.036 Uiso 1 1 calc R . .
C43 C 0.17873(16) 0.3062(3) 0.3407(2) 0.0322(11) Uani 1 1 d . . .
C44 C 0.21208(18) 0.3179(3) 0.3773(2) 0.0418(13) Uani 1 1 d . . .
H44 H 0.2033 0.3201 0.4111 0.050 Uiso 1 1 calc R . .
C45 C 0.25648(19) 0.3261(4) 0.3651(2) 0.0487(15) Uani 1 1 d . . .
H45 H 0.2786 0.3333 0.3902 0.058 Uiso 1 1 calc R . .
C46 C 0.26901(18) 0.3238(3) 0.3160(3) 0.0491(15) Uani 1 1 d . . .
H46 H 0.2999 0.3312 0.3074 0.059 Uiso 1 1 calc R . .
C47 C 0.23761(17) 0.3111(3) 0.2789(2) 0.0373(12) Uani 1 1 d . . .
H47 H 0.2469 0.3084 0.2453 0.045 Uiso 1 1 calc R . .
C48 C 0.19285(16) 0.3024(3) 0.29132(19) 0.0303(11) Uani 1 1 d . . .
N1 N 0.12967(12) 0.6692(2) 0.16977(14) 0.0246(8) Uani 1 1 d . . .
N2 N 0.12435(13) 0.6034(2) 0.14392(14) 0.0266(9) Uani 1 1 d . . .
H2A H 0.1272 0.6026 0.1115 0.032 Uiso 1 1 calc R . .
N3 N 0.11516(12) 0.5441(2) 0.21936(14) 0.0240(8) Uani 1 1 d . . .
N4 N 0.09909(12) 0.4154(2) 0.22144(14) 0.0248(8) Uani 1 1 d . . .
N5 N 0.09495(14) 0.3472(2) 0.14908(14) 0.0294(9) Uani 1 1 d . . .
H5A H 0.0966 0.3433 0.1167 0.035 Uiso 1 1 calc R . .
N6 N 0.08700(12) 0.2859(2) 0.17760(14) 0.0256(8) Uani 1 1 d . . .
N7 N 0.14151(13) 0.6567(2) 0.32276(14) 0.0251(8) Uani 1 1 d . . .
N8 N 0.10353(13) 0.6675(2) 0.35127(14) 0.0279(9) Uani 1 1 d . . .
H8 H 0.1059 0.6710 0.3836 0.034 Uiso 1 1 calc R . .
N9 N 0.06096(12) 0.6704(2) 0.27895(14) 0.0238(8) Uani 1 1 d . . .
N10 N 0.01905(12) 0.3195(2) 0.28094(14) 0.0251(8) Uani 1 1 d . . .
N11 N 0.05643(12) 0.3086(2) 0.35577(15) 0.0279(9) Uani 1 1 d . . .
H11 H 0.0565 0.3044 0.3882 0.033 Uiso 1 1 calc R . .
N12 N 0.09652(13) 0.3073(2) 0.33049(15) 0.0264(9) Uani 1 1 d . . .
O1 O 0.13230(12) 0.77527(19) 0.24379(12) 0.0317(8) Uani 1 1 d . . .
H1 H 0.1265 0.7982 0.2747 0.038 Uiso 1 1 calc R . .
O2 O 0.08029(13) 0.19040(19) 0.25726(14) 0.0394(9) Uani 1 1 d . . .
H2B H 0.0839 0.1719 0.2899 0.047 Uiso 1 1 calc R . .
O3 O 0.20127(11) 0.64561(19) 0.24292(12) 0.0314(8) Uani 1 1 d . . .
H3A H 0.2136 0.6597 0.2119 0.038 Uiso 1 1 calc R . .
O4 O 0.16092(11) 0.2900(2) 0.25519(12) 0.0351(8) Uani 1 1 d . . .
H4A H 0.1727 0.2690 0.2257 0.042 Uiso 1 1 calc R . .
Zn1 Zn 0.126485(17) 0.65378(3) 0.246492(19) 0.02468(17) Uani 1 1 d . . .
Zn2 Zn 0.087011(18) 0.31020(3) 0.253357(19) 0.02627(17) Uani 1 1 d . . .
C51 C 0.1798(4) 0.7290(6) 0.5000 0.062(3) Uani 1 2 d S . .
O11 O 0.11582(16) 0.6640(3) 0.45532(15) 0.0694(14) Uani 1 1 d . . .
O12 O 0.1688(3) 0.5888(4) 0.5000 0.105(3) Uani 1 2 d S . .
F11 F 0.20741(16) 0.7257(3) 0.46010(16) 0.0986(17) Uani 1 1 d . . .
F12 F 0.1606(3) 0.7919(4) 0.5000 0.118(3) Uani 1 2 d S . .
S1 S 0.14090(8) 0.65225(12) 0.5000 0.0446(5) Uani 1 2 d S . .
C52 C 0.1946(2) 0.1624(4) 0.0944(2) 0.0519(16) Uani 1 1 d . . .
O21 O 0.24649(19) 0.2754(3) 0.1093(2) 0.0900(18) Uani 1 1 d . . .
O22 O 0.19471(16) 0.2339(4) 0.17446(19) 0.0885(19) Uani 1 1 d . . .
O23 O 0.26150(14) 0.1649(3) 0.15437(15) 0.0596(12) Uani 1 1 d . . .
F21 F 0.16202(13) 0.2047(3) 0.07550(18) 0.0879(14) Uani 1 1 d . . .
F22 F 0.21935(14) 0.1393(3) 0.05736(17) 0.0906(15) Uani 1 1 d . . .
F23 F 0.17518(16) 0.1079(3) 0.1169(2) 0.0992(16) Uani 1 1 d . . .
S2 S 0.22798(5) 0.21619(9) 0.13771(6) 0.0471(4) Uani 1 1 d . . .
C53 C 0.1777(4) 0.6405(8) 0.0000 0.083(4) Uani 1 2 d S . .
O31 O 0.1035(3) 0.7077(5) 0.0000 0.096(3) Uani 1 2 d S . .
O32 O 0.10725(16) 0.5953(3) 0.04435(14) 0.0697(14) Uani 1 1 d . . .
F31 F 0.19254(16) 0.6759(4) 0.0402(2) 0.137(3) Uani 1 1 d . . .
F32 F 0.1974(3) 0.5758(5) 0.0000 0.128(3) Uani 1 2 d S . .
S3 S 0.11787(7) 0.63286(14) 0.0000 0.0503(6) Uani 1 2 d S . .
C54 C 0.0164(4) 0.3752(6) 0.5000 0.064(3) Uani 1 2 d S . .
O41 O 0.0584(2) 0.2716(3) 0.45618(15) 0.0789(16) Uani 1 1 d . . .
O42 O 0.1029(3) 0.3568(5) 0.5000 0.132(4) Uani 1 2 d S . .
F41 F -0.0214(3) 0.3330(6) 0.5000 0.146(4) Uani 1 2 d S . .
F42 F 0.0114(2) 0.4114(3) 0.45941(18) 0.1130(19) Uani 1 1 d . . .
S4 S 0.06362(9) 0.31206(13) 0.5000 0.0535(6) Uani 1 2 d S . .
C55 C 0.0459(3) 0.4171(8) 0.0000 0.080(4) Uani 1 2 d S . .
O51 O 0.0922(2) 0.3297(3) 0.04475(17) 0.095(2) Uani 1 1 d . . .
O52 O 0.1341(3) 0.4177(6) 0.0000 0.133(4) Uani 1 2 d S . .
F51 F 0.0083(3) 0.3863(4) 0.0000 0.092(2) Uani 1 2 d S . .
F52 F 0.04503(16) 0.4697(3) 0.04026(17) 0.0914(14) Uani 1 1 d . . .
S5 S 0.09211(11) 0.3601(2) 0.0000 0.0830(10) Uani 1 2 d S . .
C56 C 0.03983(15) 0.8874(3) 0.3487(3) 0.071(4) Uiso 0.50 1 d PD A 1
O63 O 0.1087(3) 0.9030(5) 0.40543(19) 0.091(4) Uani 0.50 1 d PD A 1
F61 F 0.0195(2) 0.9515(4) 0.3567(4) 0.143(5) Uani 0.50 1 d PDU A 1
F62 F 0.0283(2) 0.8648(5) 0.3040(3) 0.100(3) Uani 0.50 1 d PD A 1
F63 F 0.0240(2) 0.8396(4) 0.3809(3) 0.095(3) Uani 0.50 1 d PD A 1
O61 O 0.1089(3) 0.9637(3) 0.3249(4) 0.111(7) Uani 0.50 1 d PD A 1
O62 O 0.11679(18) 0.8299(3) 0.3301(2) 0.0249(14) Uani 0.50 1 d PD A 1
S6 S 0.10133(11) 0.89657(18) 0.35294(13) 0.0475(9) Uani 0.50 1 d PD A 1
F61A F 0.1026(4) 0.9049(4) 0.4337(2) 0.102(4) Uani 0.50 1 d PD B 2
F62A F 0.0657(3) 0.8072(4) 0.4163(3) 0.079(2) Uiso 0.50 1 d PDU B 2
F63A F 0.1349(3) 0.8175(6) 0.3951(4) 0.179(6) Uiso 0.50 1 d PDU B 2
C56A C 0.0962(2) 0.8544(4) 0.3995(2) 0.132(8) Uiso 0.50 1 d PDU B 2
O61A O 0.1137(3) 0.9490(5) 0.3317(4) 0.103(5) Uani 0.50 1 d PDU B 2
O62A O 0.0806(4) 0.8313(4) 0.3078(3) 0.129(5) Uani 0.50 1 d PDU B 2
O63A O 0.0349(3) 0.9232(7) 0.3509(4) 0.173(6) Uani 0.50 1 d PDU B 2
S6A S 0.07905(15) 0.8936(3) 0.34034(15) 0.0689(14) Uani 0.50 1 d PDU B 2
C1S C 0.2163(2) 0.4598(4) 0.1643(3) 0.0566(17) Uani 1 1 d . . .
C2S C 0.2224(2) 0.4619(5) 0.1107(3) 0.084(3) Uani 1 1 d . . .
N1S N 0.2113(2) 0.4589(4) 0.2062(3) 0.0727(17) Uani 1 1 d . . .
C3S C 0.0792(3) 0.1138(4) 0.3872(3) 0.070(2) Uani 1 1 d . . .
C4S C 0.0731(4) 0.0785(5) 0.4361(4) 0.119(4) Uani 1 1 d . . .
N2S N 0.0824(2) 0.1400(3) 0.3495(2) 0.0720(19) Uani 1 1 d . . .
C5S C 0.0365(11) 0.9004(12) 0.5000 0.55(3) Uani 1 2 d SDU . .
C6S C 0.0535(13) 0.8212(12) 0.5000 0.55(3) Uani 1 2 d SDU . .
N3S N 0.0183(10) 0.9558(11) 0.5000 0.54(3) Uani 1 2 d SDU . .
C7S C 0.2768(8) 0.3875(10) 0.0000 0.117(7) Uani 1 2 d SD . .
C8S C 0.2338(9) 0.3413(12) 0.0000 0.205(13) Uani 1 2 d SD . .
N4S N 0.3053(7) 0.4299(15) 0.0000 0.200(11) Uani 1 2 d SD . .
N5S N 0.3095(5) 0.6345(10) 0.5000 0.224(8) Uani 1 2 d SDU . .
C10S C 0.3031(8) 0.4892(10) 0.5000 0.200(8) Uani 1 2 d SDU . .
C9S C 0.3163(5) 0.5711(10) 0.5000 0.176(7) Uani 1 2 d SDU . .
O1W O 0.0373(14) 0.207(3) 0.0000 0.53(5) Uani 0.60 2 d SP . .
O2W O 0.0946(11) 0.190(3) 0.0000 0.23(2) Uani 0.40 2 d SP . .
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'
F F 0.0171 0.0103 '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
O1 C1 C6 119.8(4) . .
O1 C1 C2 120.3(5) . .
C6 C1 C2 119.9(5) . .
C3 C2 C1 119.1(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 121.6(5) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.6(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C4 C5 C6 122.1(5) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C1 C6 C5 118.7(5) . .
C1 C6 C7 124.7(5) . .
C5 C6 C7 116.5(5) . .
N1 C7 C6 126.7(5) . .
N1 C7 H7 116.7 . .
C6 C7 H7 116.7 . .
N2 C8 N3 117.5(4) . .
N2 C8 C9 119.9(4) . .
N3 C8 C9 122.6(4) . .
C8 C9 C10 117.0(4) . .
C8 C9 H9 121.5 . .
C10 C9 H9 121.5 . .
N5 C10 N4 117.7(4) . .
N5 C10 C9 121.1(4) . .
N4 C10 C9 121.2(4) . .
N4 C11 N3 125.5(4) . .
N4 C11 C12 117.8(4) . .
N3 C11 C12 116.6(4) . .
C17 C12 C13 120.2(5) . .
C17 C12 C11 120.8(5) . .
C13 C12 C11 119.0(4) . .
C14 C13 C12 119.3(6) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 121.5(6) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 119.7(6) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 119.6(6) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C12 119.6(6) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
N6 C18 C19 125.5(5) . .
N6 C18 H18 117.2 . .
C19 C18 H18 117.2 . .
C24 C19 C20 118.5(5) . .
C24 C19 C18 125.8(5) . .
C20 C19 C18 115.8(5) . .
C21 C20 C19 121.4(6) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 118.8(6) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 121.2(6) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 119.7(6) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
O2 C24 C19 119.3(5) . .
O2 C24 C23 120.2(5) . .
C19 C24 C23 120.4(5) . .
O3 C25 C26 121.4(5) . .
O3 C25 C30 118.7(4) . .
C26 C25 C30 119.9(5) . .
C27 C26 C25 121.2(5) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 120.0(5) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 119.4(5) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 121.9(5) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C25 C30 C29 117.6(5) . .
C25 C30 C31 125.7(4) . .
C29 C30 C31 116.6(5) . .
N7 C31 C30 126.3(5) . .
N7 C31 H31 116.8 . .
C30 C31 H31 116.8 . .
N8 C32 N9 117.4(4) . .
N8 C32 C33 120.6(4) . 2_565
N9 C32 C33 122.0(4) . 2_565
C32 C33 C34 116.2(4) 2_565 .
C32 C33 H33 121.9 2_565 .
C34 C33 H33 121.9 . .
N11 C34 N10 116.8(4) . .
N11 C34 C33 120.5(4) . .
N10 C34 C33 122.7(4) . .
N9 C35 N10 125.2(4) 2_565 .
N9 C35 C36 116.7(4) 2_565 .
N10 C35 C36 118.0(4) . .
C41 C36 C37 120.2(6) . .
C41 C36 C35 122.8(6) . .
C37 C36 C35 117.1(5) . .
C36 C37 C38 120.1(7) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 117.7(7) . .
C39 C38 H38 121.1 . .
C37 C38 H38 121.1 . .
C38 C39 C40 125.2(7) . .
C38 C39 H39 117.4 . .
C40 C39 H39 117.4 . .
C39 C40 C41 116.4(7) . .
C39 C40 H40 121.8 . .
C41 C40 H40 121.8 . .
C36 C41 C40 120.4(7) . .
C36 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
N12 C42 C43 126.4(5) . .
N12 C42 H42 116.8 . .
C43 C42 H42 116.8 . .
C48 C43 C44 117.8(5) . .
C48 C43 C42 125.9(5) . .
C44 C43 C42 116.2(5) . .
C45 C44 C43 121.3(5) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C44 C45 C46 119.2(5) . .
C44 C45 H45 120.4 . .
C46 C45 H45 120.4 . .
C45 C46 C47 121.5(5) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C48 C47 C46 119.1(5) . .
C48 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C47 C48 O4 120.3(5) . .
C47 C48 C43 121.0(5) . .
O4 C48 C43 118.7(4) . .
C7 N1 N2 113.8(4) . .
C7 N1 Zn1 134.0(3) . .
N2 N1 Zn1 112.2(3) . .
C8 N2 N1 119.6(4) . .
C8 N2 H2A 120.2 . .
N1 N2 H2A 120.2 . .
C11 N3 C8 116.1(4) . .
C11 N3 Zn1 131.5(3) . .
C8 N3 Zn1 112.4(3) . .
C11 N4 C10 117.3(4) . .
C11 N4 Zn2 130.2(3) . .
C10 N4 Zn2 112.4(3) . .
C10 N5 N6 119.6(4) . .
C10 N5 H5A 120.2 . .
N6 N5 H5A 120.2 . .
C18 N6 N5 114.4(4) . .
C18 N6 Zn2 133.4(3) . .
N5 N6 Zn2 112.2(3) . .
C31 N7 N8 115.0(4) . .
C31 N7 Zn1 132.7(3) . .
N8 N7 Zn1 112.3(3) . .
C32 N8 N7 119.8(4) . .
C32 N8 H8 120.1 . .
N7 N8 H8 120.1 . .
C35 N9 C32 117.8(4) 2_565 .
C35 N9 Zn1 129.5(3) 2_565 .
C32 N9 Zn1 112.7(3) . .
C35 N10 C34 116.0(4) . .
C35 N10 Zn2 131.2(3) . .
C34 N10 Zn2 112.6(3) . .
C34 N11 N12 120.6(4) . .
C34 N11 H11 119.7 . .
N12 N11 H11 119.7 . .
C42 N12 N11 115.3(4) . .
C42 N12 Zn2 132.4(3) . .
N11 N12 Zn2 112.3(3) . .
C1 O1 Zn1 133.6(3) . .
C1 O1 H1 113.2 . .
Zn1 O1 H1 113.2 . .
C24 O2 Zn2 134.6(3) . .
C24 O2 H2B 112.7 . .
Zn2 O2 H2B 112.7 . .
C25 O3 Zn1 132.5(3) . .
C25 O3 H3A 113.8 . .
Zn1 O3 H3A 113.8 . .
C48 O4 Zn2 131.7(3) . .
C48 O4 H4A 114.2 . .
Zn2 O4 H4A 114.2 . .
N1 Zn1 N7 162.69(15) . .
N1 Zn1 N9 115.23(14) . .
N7 Zn1 N9 77.70(14) . .
N1 Zn1 N3 78.04(14) . .
N7 Zn1 N3 112.95(14) . .
N9 Zn1 N3 97.44(14) . .
N1 Zn1 O1 80.25(14) . .
N7 Zn1 O1 89.47(13) . .
N9 Zn1 O1 86.74(13) . .
N3 Zn1 O1 157.58(13) . .
N1 Zn1 O3 85.47(13) . .
N7 Zn1 O3 80.47(13) . .
N9 Zn1 O3 157.84(13) . .
N3 Zn1 O3 94.50(13) . .
O1 Zn1 O3 89.31(13) . .
N6 Zn2 N12 164.43(16) . .
N6 Zn2 N4 78.03(15) . .
N12 Zn2 N4 113.70(15) . .
N6 Zn2 N10 110.82(15) . .
N12 Zn2 N10 77.47(15) . .
N4 Zn2 N10 103.14(14) . .
N6 Zn2 O2 80.65(15) . .
N12 Zn2 O2 86.54(14) . .
N4 Zn2 O2 158.20(14) . .
N10 Zn2 O2 88.63(14) . .
N6 Zn2 O4 89.27(13) . .
N12 Zn2 O4 80.92(14) . .
N4 Zn2 O4 89.54(14) . .
N10 Zn2 O4 157.93(14) . .
O2 Zn2 O4 85.65(15) . .
F12 C51 F11 107.9(6) . 6_556
F12 C51 F11 107.9(6) . .
F11 C51 F11 105.6(9) 6_556 .
F12 C51 S1 114.2(8) . .
F11 C51 S1 110.5(5) 6_556 .
F11 C51 S1 110.5(5) . .
O12 S1 O11 115.0(3) . .
O12 S1 O11 115.0(3) . 6_556
O11 S1 O11 114.9(4) . 6_556
O12 S1 C51 104.9(5) . .
O11 S1 C51 102.3(3) . .
O11 S1 C51 102.3(3) 6_556 .
F23 C52 F22 111.3(6) . .
F23 C52 F21 107.5(5) . .
F22 C52 F21 107.2(6) . .
F23 C52 S2 110.3(5) . .
F22 C52 S2 111.2(4) . .
F21 C52 S2 109.2(5) . .
O21 S2 O23 113.1(3) . .
O21 S2 O22 117.8(4) . .
O23 S2 O22 113.7(3) . .
O21 S2 C52 105.4(3) . .
O23 S2 C52 103.2(3) . .
O22 S2 C52 101.2(3) . .
F32 C53 F31 106.5(8) . .
F32 C53 F31 106.5(8) . 6
F31 C53 F31 108.8(12) . 6
F32 C53 S3 111.9(10) . .
F31 C53 S3 111.4(7) . .
F31 C53 S3 111.4(7) 6 .
O32 S3 O32 115.9(4) 6 .
O32 S3 O31 113.2(3) 6 .
O32 S3 O31 113.2(3) . .
O32 S3 C53 105.0(3) 6 .
O32 S3 C53 105.0(3) . .
O31 S3 C53 102.9(6) . .
F42 C54 F42 116.9(10) . 6_556
F42 C54 F41 101.1(7) . .
F42 C54 F41 101.1(7) 6_556 .
F42 C54 S4 114.4(5) . .
F42 C54 S4 114.4(5) 6_556 .
F41 C54 S4 106.1(8) . .
O41 S4 O41 115.3(5) 6_556 .
O41 S4 O42 113.1(3) 6_556 .
O41 S4 O42 113.1(3) . .
O41 S4 C54 104.3(3) 6_556 .
O41 S4 C54 104.3(3) . .
O42 S4 C54 105.5(6) . .
F51 C55 F52 106.4(6) . 6
F51 C55 F52 106.4(6) . .
F52 C55 F52 97.5(10) 6 .
F51 C55 S5 116.1(11) . .
F52 C55 S5 114.3(5) 6 .
F52 C55 S5 114.3(5) . .
O51 S5 O51 130.9(6) 6 .
O51 S5 O52 105.4(4) 6 .
O51 S5 O52 105.4(4) . .
O51 S5 C55 104.6(3) 6 .
O51 S5 C55 104.6(3) . .
O52 S5 C55 102.8(6) . .
F63 C56 F62 108.0(4) . .
F63 C56 F61 108.0(4) . .
F62 C56 F61 107.7(4) . .
F63 C56 S6 111.8(4) . .
F62 C56 S6 110.0(4) . .
F61 C56 S6 111.0(4) . .
O62 S6 O63 116.4(4) . .
O62 S6 O61 115.8(4) . .
O63 S6 O61 115.0(4) . .
O62 S6 C56 102.3(3) . .
O63 S6 C56 102.7(3) . .
O61 S6 C56 101.3(3) . .
F61A C56A F62A 107.9(4) . .
F61A C56A F63A 106.9(4) . .
F62A C56A F63A 106.9(4) . .
F61A C56A S6A 112.5(4) . .
F62A C56A S6A 111.4(4) . .
F63A C56A S6A 110.9(4) . .
O62A S6A O63A 116.4(4) . .
O62A S6A O61A 115.1(4) . .
O63A S6A O61A 114.4(4) . .
O62A S6A C56A 102.7(3) . .
O63A S6A C56A 103.0(4) . .
O61A S6A C56A 102.4(3) . .
N1S C1S C2S 179.4(9) . .
N2S C3S C4S 177.8(10) . .
N3S C5S C6S 171(4) . .
N4S C7S C8S 171(2) . .
N5S C9S C10S 155.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.373(6) .
C1 C6 1.395(7) .
C1 C2 1.406(7) .
C2 C3 1.394(8) .
C2 H2 0.9500 .
C3 C4 1.376(8) .
C3 H3 0.9500 .
C4 C5 1.381(8) .
C4 H4 0.9500 .
C5 C6 1.395(7) .
C5 H5 0.9500 .
C6 C7 1.450(7) .
C7 N1 1.285(6) .
C7 H7 0.9500 .
C8 N2 1.348(6) .
C8 N3 1.368(6) .
C8 C9 1.383(7) .
C9 C10 1.388(7) .
C9 H9 0.9500 .
C10 N5 1.342(6) .
C10 N4 1.366(6) .
C11 N4 1.341(6) .
C11 N3 1.341(6) .
C11 C12 1.484(6) .
C12 C17 1.395(7) .
C12 C13 1.397(7) .
C13 C14 1.381(8) .
C13 H13 0.9500 .
C14 C15 1.351(10) .
C14 H14 0.9500 .
C15 C16 1.426(11) .
C15 H15 0.9500 .
C16 C17 1.379(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N6 1.298(6) .
C18 C19 1.452(7) .
C18 H18 0.9500 .
C19 C24 1.386(8) .
C19 C20 1.426(7) .
C20 C21 1.362(8) .
C20 H20 0.9500 .
C21 C22 1.397(9) .
C21 H21 0.9500 .
C22 C23 1.385(9) .
C22 H22 0.9500 .
C23 C24 1.392(8) .
C23 H23 0.9500 .
C24 O2 1.358(6) .
C25 O3 1.354(6) .
C25 C26 1.387(7) .
C25 C30 1.407(7) .
C26 C27 1.386(8) .
C26 H26 0.9500 .
C27 C28 1.392(8) .
C27 H27 0.9500 .
C28 C29 1.369(8) .
C28 H28 0.9500 .
C29 C30 1.424(7) .
C29 H29 0.9500 .
C30 C31 1.440(7) .
C31 N7 1.286(6) .
C31 H31 0.9500 .
C32 N8 1.357(6) .
C32 N9 1.363(6) .
C32 C33 1.379(6) 2_565
C33 C32 1.379(6) 2_565
C33 C34 1.391(6) .
C33 H33 0.9500 .
C34 N11 1.344(6) .
C34 N10 1.370(6) .
C35 N9 1.326(6) 2_565
C35 N10 1.345(6) .
C35 C36 1.485(6) .
C36 C41 1.352(8) .
C36 C37 1.406(8) .
C37 C38 1.408(9) .
C37 H37 0.9500 .
C38 C39 1.321(11) .
C38 H38 0.9500 .
C39 C40 1.390(12) .
C39 H39 0.9500 .
C40 C41 1.425(10) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N12 1.298(6) .
C42 C43 1.439(7) .
C42 H42 0.9500 .
C43 C48 1.401(7) .
C43 C44 1.412(7) .
C44 C45 1.361(8) .
C44 H44 0.9500 .
C45 C46 1.380(9) .
C45 H45 0.9500 .
C46 C47 1.385(8) .
C46 H46 0.9500 .
C47 C48 1.373(7) .
C47 H47 0.9500 .
C48 O4 1.376(6) .
N1 N2 1.392(5) .
N1 Zn1 2.094(4) .
N2 H2A 0.8800 .
N3 Zn1 2.147(4) .
N4 Zn2 2.125(4) .
N5 N6 1.373(5) .
N5 H5A 0.8800 .
N6 Zn2 2.094(4) .
N7 N8 1.375(5) .
N7 Zn1 2.109(4) .
N8 H8 0.8800 .
N9 C35 1.326(6) 2_565
N9 Zn1 2.147(4) .
N10 Zn2 2.148(4) .
N11 N12 1.367(5) .
N11 H11 0.8800 .
N12 Zn2 2.104(4) .
O1 Zn1 2.213(3) .
O1 H1 0.9500 .
O2 Zn2 2.186(4) .
O2 H2B 0.9500 .
O3 Zn1 2.216(3) .
O3 H3A 0.9500 .
O4 Zn2 2.214(3) .
O4 H4A 0.9500 .
C51 F12 1.273(12) .
C51 F11 1.354(8) 6_556
C51 F11 1.354(8) .
C51 S1 1.805(10) .
O11 S1 1.432(4) .
O12 S1 1.415(7) .
S1 O11 1.432(4) 6_556
C52 F23 1.296(8) .
C52 F22 1.308(7) .
C52 F21 1.333(7) .
C52 S2 1.815(7) .
O21 S2 1.430(6) .
O22 S2 1.433(5) .
O23 S2 1.432(4) .
C53 F32 1.312(14) .
C53 F31 1.337(9) .
C53 F31 1.337(9) 6
C53 S3 1.773(13) .
O31 S3 1.423(8) .
O32 S3 1.414(4) .
S3 O32 1.414(4) 6
C54 F42 1.287(7) .
C54 F42 1.287(7) 6_556
C54 F41 1.355(13) .
C54 S4 1.805(11) .
O41 S4 1.402(5) .
O42 S4 1.416(9) .
S4 O41 1.402(5) 6_556
C55 F51 1.244(12) .
C55 F52 1.447(10) 6
C55 F52 1.447(10) .
C55 S5 1.714(12) .
O51 S5 1.329(5) .
O52 S5 1.623(10) .
S5 O51 1.329(5) 6
C56 F63 1.315(4) .
C56 F62 1.320(4) .
C56 F61 1.327(4) .
C56 S6 1.828(4) .
O63 S6 1.440(4) .
O61 S6 1.453(4) .
O62 S6 1.433(4) .
F61A C56A 1.316(5) .
F62A C56A 1.325(5) .
F63A C56A 1.331(5) .
C56A S6A 1.822(4) .
O61A S6A 1.454(4) .
O62A S6A 1.433(4) .
O63A S6A 1.439(4) .
C1S N1S 1.141(9) .
C1S C2S 1.460(11) .
C3S N2S 1.127(9) .
C3S C4S 1.479(12) .
C5S N3S 1.141(15) .
C5S C6S 1.522(15) .
C7S N4S 1.14(3) .
C7S C8S 1.52(3) .
N5S C9S 1.168(15) .
C10S C9S 1.535(15) .
O1W O2W 1.72(4) .
