#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/77/4507725.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_4507725
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Yang, Qingxiang'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Tuning Structural Topologies of a Series of Metal--Organic Frameworks:
 Different Bent Dicarboxylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2111
_journal_paper_doi               10.1021/cg400180j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C98 H66 F12 N8 O13 Zn2'
_chemical_formula_sum            'C98 H66 F12 N8 O13 Zn2'
_chemical_formula_weight         1922.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.283(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.754(2)
_cell_length_b                   24.039(3)
_cell_length_c                   25.304(3)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.016
_cell_measurement_theta_min      2.352
_cell_volume                     8801.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     1171
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0631
_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)+(0.0818P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                4171
_reflns_number_total             7746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400180j_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8801.1(19)
_cod_original_sg_symbol_H-M      'C 2/c   '
_cod_database_code               4507725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.0109(4) 0.0779(2) 0.6711(3) 0.111(2) Uani 1 1 d U
H1 H 0.0202 0.0396 0.6710 0.134 Uiso 1 1 calc R
C2 C -0.0731(4) 0.0982(3) 0.6454(3) 0.106(2) Uani 1 1 d U
H2 H -0.1165 0.0736 0.6267 0.127 Uiso 1 1 calc R
C3 C -0.0947(3) 0.1521(2) 0.64629(18) 0.0619(12) Uani 1 1 d U
C4 C -0.0246(4) 0.1845(2) 0.6727(2) 0.0743(14) Uani 1 1 d U
H4 H -0.0342 0.2225 0.6754 0.089 Uiso 1 1 calc R
C5 C 0.0590(4) 0.1626(2) 0.6952(2) 0.0714(14) Uani 1 1 d U
H5 H 0.1052 0.1870 0.7112 0.086 Uiso 1 1 calc R
C6 C -0.1846(3) 0.1729(2) 0.61855(18) 0.0597(12) Uani 1 1 d U
C7 C -0.2545(3) 0.1350(2) 0.59796(18) 0.0620(12) Uani 1 1 d U
H7 H -0.2448 0.0971 0.6040 0.074 Uiso 1 1 calc R
C8 C -0.3371(3) 0.1534(2) 0.56911(19) 0.0647(13) Uani 1 1 d U
C9 C -0.3542(3) 0.2094(2) 0.55948(19) 0.0669(13) Uani 1 1 d U
H9 H -0.4100 0.2211 0.5387 0.080 Uiso 1 1 calc R
C10 C -0.2872(4) 0.2477(2) 0.5812(2) 0.0696(13) Uani 1 1 d U
C11 C -0.2033(3) 0.2287(2) 0.6109(2) 0.0688(13) Uani 1 1 d U
H11 H -0.1586 0.2545 0.6259 0.083 Uiso 1 1 calc R
C12 C -0.3083(4) 0.3077(3) 0.5725(3) 0.0805(15) Uani 1 1 d U
C13 C -0.3470(4) 0.3268(3) 0.5222(3) 0.0977(18) Uani 1 1 d U
H13 H -0.3558 0.3030 0.4926 0.117 Uiso 1 1 calc R
C14 C -0.3722(6) 0.3810(4) 0.5161(4) 0.124(2) Uani 1 1 d U
H14 H -0.3974 0.3933 0.4815 0.149 Uiso 1 1 calc R
C15 C -0.3268(5) 0.3997(3) 0.6041(4) 0.117(2) Uani 1 1 d U
H15 H -0.3206 0.4244 0.6329 0.141 Uiso 1 1 calc R
C16 C -0.2964(5) 0.3454(3) 0.6143(3) 0.0994(18) Uani 1 1 d U
H16 H -0.2683 0.3346 0.6489 0.119 Uiso 1 1 calc R
C17 C -0.3906(3) 0.0620(2) 0.5425(2) 0.0700(14) Uani 1 1 d U
C18 C -0.4083(3) 0.0227(3) 0.5776(2) 0.0784(15) Uani 1 1 d U
H18 H -0.4288 0.0336 0.6086 0.094 Uiso 1 1 calc R
C19 C -0.3962(3) -0.0339(3) 0.5679(2) 0.0705(14) Uani 1 1 d U
C20 C -0.3627(3) -0.0484(2) 0.5220(2) 0.0655(13) Uani 1 1 d U
H20 H -0.3528 -0.0857 0.5154 0.079 Uiso 1 1 calc R
C21 C -0.3436(3) -0.0087(2) 0.48590(19) 0.0564(12) Uani 1 1 d U
C22 C -0.3574(3) 0.0476(2) 0.4957(2) 0.0677(13) Uani 1 1 d U
H22 H -0.3451 0.0748 0.4720 0.081 Uiso 1 1 calc R
C23 C -0.4217(4) -0.0777(3) 0.6041(2) 0.0896(17) Uani 1 1 d U
C24 C -0.4090(5) -0.0706(3) 0.6598(3) 0.121(2) Uani 1 1 d U
H24 H -0.3829 -0.0386 0.6770 0.145 Uiso 1 1 calc R
C25 C -0.4394(6) -0.1171(4) 0.6895(3) 0.142(3) Uani 1 1 d U
H25 H -0.4299 -0.1148 0.7269 0.171 Uiso 1 1 calc R
C26 C -0.4880(5) -0.1662(4) 0.6150(3) 0.140(2) Uani 1 1 d U
H26 H -0.5135 -0.1992 0.5995 0.168 Uiso 1 1 calc R
C27 C -0.4627(4) -0.1259(3) 0.5818(3) 0.1062(19) Uani 1 1 d U
H27 H -0.4733 -0.1313 0.5447 0.127 Uiso 1 1 calc R
C28 C -0.3116(3) -0.02542(19) 0.43643(19) 0.0564(12) Uani 1 1 d U
C29 C -0.2462(3) -0.0667(2) 0.4365(2) 0.0657(13) Uani 1 1 d U
H29 H -0.2214 -0.0850 0.4685 0.079 Uiso 1 1 calc R
C30 C -0.2177(4) -0.0809(2) 0.3896(2) 0.0643(13) Uani 1 1 d U
H30 H -0.1723 -0.1080 0.3911 0.077 Uiso 1 1 calc R
C31 C -0.3170(3) -0.0192(2) 0.3418(2) 0.0652(13) Uani 1 1 d U
H31 H -0.3431 -0.0032 0.3089 0.078 Uiso 1 1 calc R
C32 C -0.3479(3) -0.0016(2) 0.3868(2) 0.0635(13) Uani 1 1 d U
H32 H -0.3927 0.0260 0.3840 0.076 Uiso 1 1 calc R
C33 C 0.3461(3) 0.1243(2) 0.77866(17) 0.0530(11) Uani 1 1 d U
C34 C 0.4209(3) 0.16322(19) 0.80561(16) 0.0477(11) Uani 1 1 d U
C35 C 0.4032(3) 0.21876(19) 0.81092(16) 0.0483(11) Uani 1 1 d U
H35 H 0.3441 0.2325 0.7982 0.058 Uiso 1 1 calc R
C36 C 0.4728(3) 0.25450(18) 0.83509(16) 0.0485(10) Uani 1 1 d U
H36 H 0.4601 0.2921 0.8384 0.058 Uiso 1 1 calc R
C37 C 0.5612(3) 0.23461(18) 0.85438(16) 0.0462(10) Uani 1 1 d U
C38 C 0.5783(3) 0.17900(19) 0.84947(19) 0.0603(12) Uani 1 1 d U
H38 H 0.6370 0.1650 0.8628 0.072 Uiso 1 1 calc R
C39 C 0.5088(3) 0.14362(19) 0.82486(18) 0.0592(12) Uani 1 1 d U
H39 H 0.5216 0.1061 0.8213 0.071 Uiso 1 1 calc R
C40 C 0.6359(3) 0.27566(18) 0.88306(17) 0.0528(11) Uani 1 1 d U
C41 C 0.6327(3) 0.33106(18) 0.85318(18) 0.0500(11) Uani 1 1 d U
C42 C 0.6465(3) 0.3818(2) 0.8774(2) 0.0739(14) Uani 1 1 d U
H42 H 0.6501 0.3845 0.9144 0.089 Uiso 1 1 calc R
C43 C 0.6552(4) 0.4294(2) 0.8479(3) 0.0806(16) Uani 1 1 d U
H43 H 0.6679 0.4632 0.8657 0.097 Uiso 1 1 calc R
C44 C 0.6452(3) 0.4275(2) 0.7927(3) 0.0741(15) Uani 1 1 d U
C45 C 0.6295(4) 0.3770(2) 0.7685(2) 0.0788(15) Uani 1 1 d U
H45 H 0.6232 0.3746 0.7313 0.095 Uiso 1 1 calc R
C46 C 0.6226(3) 0.3293(2) 0.7978(2) 0.0673(13) Uani 1 1 d U
H46 H 0.6109 0.2955 0.7800 0.081 Uiso 1 1 calc R
C47 C 0.6586(4) 0.4782(3) 0.7598(3) 0.0931(18) Uani 1 1 d U
C48 C 0.7346(3) 0.2527(2) 0.8863(3) 0.0712(14) Uani 1 1 d U
C49 C 0.6176(4) 0.2827(3) 0.9398(2) 0.0738(14) Uani 1 1 d U
F1 F 0.74902(19) 0.23637(13) 0.83958(15) 0.0923(10) Uani 1 1 d .
F2 F 0.7533(2) 0.21011(13) 0.92060(14) 0.1002(11) Uani 1 1 d .
F3 F 0.7971(2) 0.29150(13) 0.90533(16) 0.1118(13) Uani 1 1 d .
F4 F 0.6061(2) 0.23443(14) 0.96360(11) 0.1014(11) Uani 1 1 d .
F5 F 0.6847(2) 0.30966(14) 0.97294(12) 0.1059(12) Uani 1 1 d .
F6 F 0.5404(2) 0.31219(14) 0.93985(11) 0.0913(10) Uani 1 1 d .
N1 N 0.0789(3) 0.10929(19) 0.69582(15) 0.0640(11) Uani 1 1 d .
N2 N -0.3637(5) 0.4178(3) 0.5557(4) 0.132(2) Uani 1 1 d .
N3 N -0.4782(6) -0.1604(4) 0.6666(4) 0.171 Uani 1 1 d U
N4 N -0.2523(3) -0.05761(15) 0.34239(15) 0.0554(10) Uani 1 1 d .
O1 O -0.4104(2) 0.11798(16) 0.54963(16) 0.0940(13) Uani 1 1 d .
O2 O 0.3648(2) 0.07383(15) 0.77544(14) 0.0722(10) Uani 1 1 d .
O3 O 0.2679(2) 0.14383(13) 0.76010(12) 0.0611(9) Uani 1 1 d .
O4 O 0.6475(5) 0.4742(2) 0.7116(3) 0.162(3) Uani 1 1 d .
O5 O 0.6794(3) 0.52270(17) 0.7851(2) 0.106 Uani 1 1 d .
Zn1 Zn 0.20520(4) 0.07442(2) 0.72802(2) 0.0593(2) Uani 1 1 d .
O6 O 0.5000 0.0025(6) 0.7500 0.329(8) Uani 1 2 d S
H6D H 0.4588 0.0240 0.7578 0.395 Uiso 0.50 1 d PR
H6C H 0.5059 0.0084 0.7177 0.493 Uiso 0.50 1 d PR
O7 O 0.0547(14) 0.0109(6) 0.4640(5) 0.543(12) Uani 1 1 d .
H7D H 0.0583 0.0242 0.4955 0.651 Uiso 1 1 d R
H7A H 0.0044 0.0214 0.4440 0.814 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 C1 C2 123.8(6) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 122.3(5) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 113.7(5) . .
C2 C3 C6 121.4(5) . .
C4 C3 C6 124.8(5) . .
C5 C4 C3 121.7(5) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
N1 C5 C4 124.3(5) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C11 C6 C7 118.0(5) . .
C11 C6 C3 122.6(4) . .
C7 C6 C3 119.3(5) . .
C8 C7 C6 120.3(5) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121.5(5) . .
C7 C8 O1 122.9(5) . .
C9 C8 O1 115.5(4) . .
C8 C9 C10 119.1(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C9 C10 C11 119.1(5) . .
C9 C10 C12 118.4(5) . .
C11 C10 C12 122.5(5) . .
C6 C11 C10 121.9(5) . .
C6 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C13 C12 C16 117.5(6) . .
C13 C12 C10 120.1(6) . .
C16 C12 C10 122.2(6) . .
C14 C13 C12 118.9(7) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
N2 C14 C13 124.9(8) . .
N2 C14 H14 117.5 . .
C13 C14 H14 117.5 . .
N2 C15 C16 123.1(8) . .
N2 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C12 C16 C15 119.2(7) . .
C12 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C18 C17 O1 120.8(5) . .
C18 C17 C22 121.5(5) . .
O1 C17 C22 117.5(6) . .
C17 C18 C19 120.9(5) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 117.8(6) . .
C20 C19 C23 120.6(6) . .
C18 C19 C23 121.5(5) . .
C21 C20 C19 122.0(5) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 119.5(5) . .
C20 C21 C28 120.8(4) . .
C22 C21 C28 119.7(5) . .
C21 C22 C17 118.3(5) . .
C21 C22 H22 120.8 . .
C17 C22 H22 120.8 . .
C27 C23 C24 118.5(7) . .
C27 C23 C19 119.2(6) . .
C24 C23 C19 122.3(7) . .
C23 C24 C25 115.5(8) . .
C23 C24 H24 122.2 . .
C25 C24 H24 122.2 . .
N3 C25 C24 123.1(8) . .
N3 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
N3 C26 C27 123.2(10) . .
N3 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C23 C27 C26 119.4(8) . .
C23 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C32 116.2(5) . .
C29 C28 C21 122.1(4) . .
C32 C28 C21 121.6(4) . .
C30 C29 C28 120.5(5) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
N4 C30 C29 122.8(5) . .
N4 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
N4 C31 C32 124.1(5) . .
N4 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C31 C32 C28 119.5(5) . .
C31 C32 H32 120.3 . .
C28 C32 H32 120.3 . .
O3 C33 O2 122.7(4) . .
O3 C33 C34 118.6(5) . .
O2 C33 C34 118.8(5) . .
O3 C33 Zn1 51.6(2) . .
O2 C33 Zn1 71.1(2) . .
C34 C33 Zn1 169.9(4) . .
C35 C34 C39 118.9(4) . .
C35 C34 C33 120.9(4) . .
C39 C34 C33 120.3(4) . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 120.5(4) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C38 C37 C36 118.8(4) . .
C38 C37 C40 122.4(4) . .
C36 C37 C40 118.7(4) . .
C37 C38 C39 120.5(4) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 120.8(4) . .
C34 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C49 C40 C41 112.1(4) . .
C49 C40 C48 109.2(4) . .
C41 C40 C48 106.1(4) . .
C49 C40 C37 105.7(4) . .
C41 C40 C37 111.9(3) . .
C48 C40 C37 112.0(4) . .
C42 C41 C46 117.5(5) . .
C42 C41 C40 124.7(4) . .
C46 C41 C40 117.6(4) . .
C41 C42 C43 121.2(5) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C44 C43 C42 121.2(5) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C45 C44 C43 117.5(5) . .
C45 C44 C47 120.1(6) . .
C43 C44 C47 122.2(6) . .
C44 C45 C46 121.6(5) . .
C44 C45 H45 119.2 . .
C46 C45 H45 119.2 . .
C41 C46 C45 121.0(5) . .
C41 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
O4 C47 O5 123.9(7) . .
O4 C47 C44 119.2(7) . .
O5 C47 C44 116.9(7) . .
O4 C47 Zn1 75.4(4) . 3
O5 C47 Zn1 48.9(3) . 3
C44 C47 Zn1 164.8(5) . 3
F1 C48 F3 108.2(5) . .
F1 C48 F2 108.1(5) . .
F3 C48 F2 105.2(4) . .
F1 C48 C40 112.3(4) . .
F3 C48 C40 110.3(5) . .
F2 C48 C40 112.5(5) . .
F5 C49 F4 106.5(4) . .
F5 C49 F6 105.6(5) . .
F4 C49 F6 106.1(5) . .
F5 C49 C40 113.6(5) . .
F4 C49 C40 113.0(5) . .
F6 C49 C40 111.5(4) . .
C1 N1 C5 114.1(5) . .
C1 N1 Zn1 120.1(4) . .
C5 N1 Zn1 125.7(3) . .
C15 N2 C14 116.4(8) . .
C25 N3 C26 120.0(9) . .
C31 N4 C30 116.9(4) . .
C31 N4 Zn1 119.2(3) . 5_556
C30 N4 Zn1 123.8(3) . 5_556
C8 O1 C17 117.9(4) . .
C33 O2 Zn1 79.7(3) . .
C33 O3 Zn1 99.2(3) . .
C47 O5 Zn1 103.0(4) . 3
O5 Zn1 O3 111.34(17) 3_445 .
O5 Zn1 N1 104.70(16) 3_445 .
O3 Zn1 N1 97.58(15) . .
O5 Zn1 N4 129.99(17) 3_445 5_556
O3 Zn1 N4 107.75(13) . 5_556
N1 Zn1 N4 99.70(15) . 5_556
O5 Zn1 O2 86.70(14) 3_445 .
O3 Zn1 O2 58.46(12) . .
N1 Zn1 O2 156.03(15) . .
N4 Zn1 O2 88.16(14) 5_556 .
O5 Zn1 C33 100.55(16) 3_445 .
O3 Zn1 C33 29.27(14) . .
N1 Zn1 C33 126.83(18) . .
N4 Zn1 C33 98.50(14) 5_556 .
O2 Zn1 C33 29.20(13) . .
O5 Zn1 C47 28.2(2) 3_445 3_445
O3 Zn1 C47 138.5(2) . 3_445
N1 Zn1 C47 102.25(18) . 3_445
N4 Zn1 C47 104.3(2) 5_556 3_445
O2 Zn1 C47 97.59(16) . 3_445
C33 Zn1 C47 120.7(2) . 3_445
H6D O6 H6C 109.5 . .
H7D O7 H7A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.312(6) .
C1 C2 1.372(8) .
C1 H1 0.9300 .
C2 C3 1.336(7) .
C2 H2 0.9300 .
C3 C4 1.360(6) .
C3 C6 1.462(6) .
C4 C5 1.359(7) .
C4 H4 0.9300 .
C5 N1 1.315(6) .
C5 H5 0.9300 .
C6 C11 1.375(6) .
C6 C7 1.398(6) .
C7 C8 1.365(6) .
C7 H7 0.9300 .
C8 C9 1.382(7) .
C8 O1 1.389(6) .
C9 C10 1.384(7) .
C9 H9 0.9300 .
C10 C11 1.393(7) .
C10 C12 1.483(8) .
C11 H11 0.9300 .
C12 C13 1.368(8) .
C12 C16 1.377(8) .
C13 C14 1.357(9) .
C13 H13 0.9300 .
C14 N2 1.324(9) .
C14 H14 0.9300 .
C15 N2 1.313(9) .
C15 C16 1.387(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.357(7) .
C17 O1 1.397(6) .
C17 C22 1.409(7) .
C18 C19 1.401(7) .
C18 H18 0.9300 .
C19 C20 1.393(7) .
C19 C23 1.490(8) .
C20 C21 1.387(7) .
C20 H20 0.9300 .
C21 C22 1.398(6) .
C21 C28 1.477(6) .
C22 H22 0.9300 .
C23 C27 1.376(9) .
C23 C24 1.397(8) .
C24 C25 1.464(10) .
C24 H24 0.9300 .
C25 N3 1.271(11) .
C25 H25 0.9300 .
C26 N3 1.293(9) .
C26 C27 1.381(9) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.383(6) .
C28 C32 1.389(6) .
C29 C30 1.378(6) .
C29 H29 0.9300 .
C30 N4 1.328(5) .
C30 H30 0.9300 .
C31 N4 1.326(6) .
C31 C32 1.372(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O3 1.249(5) .
C33 O2 1.251(5) .
C33 C34 1.504(6) .
C33 Zn1 2.522(4) .
C34 C35 1.372(6) .
C34 C39 1.376(6) .
C35 C36 1.386(5) .
C35 H35 0.9300 .
C36 C37 1.384(5) .
C36 H36 0.9300 .
C37 C38 1.370(6) .
C37 C40 1.551(6) .
C38 C39 1.383(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C49 1.522(7) .
C40 C41 1.528(6) .
C40 C48 1.544(7) .
C41 C42 1.362(6) .
C41 C46 1.380(6) .
C42 C43 1.386(7) .
C42 H42 0.9300 .
C43 C44 1.376(7) .
C43 H43 0.9300 .
C44 C45 1.358(7) .
C44 C47 1.511(8) .
C45 C46 1.381(7) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 O4 1.204(8) .
C47 O5 1.253(7) .
C47 Zn1 2.586(6) 3
C48 F1 1.303(6) .
C48 F3 1.334(5) .
C48 F2 1.334(6) .
C49 F5 1.333(5) .
C49 F4 1.333(6) .
C49 F6 1.341(6) .
N1 Zn1 2.060(4) .
N4 Zn1 2.075(4) 5_556
O2 Zn1 2.425(3) .
O3 Zn1 2.001(3) .
O5 Zn1 1.998(4) 3
Zn1 O5 1.998(4) 3_445
Zn1 N4 2.075(4) 5_556
Zn1 C47 2.586(6) 3_445
O6 H6D 0.8500 .
O6 H6C 0.8500 .
O7 H7D 0.8500 .
O7 H7A 0.8500 .
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_4
N1 C1 C2 C3 -4.2(12) .
C1 C2 C3 C4 2.8(10) .
C1 C2 C3 C6 179.9(6) .
C2 C3 C4 C5 0.5(8) .
C6 C3 C4 C5 -176.4(5) .
C3 C4 C5 N1 -3.0(9) .
C2 C3 C6 C11 -168.6(6) .
C4 C3 C6 C11 8.1(8) .
C2 C3 C6 C7 10.2(8) .
C4 C3 C6 C7 -173.1(5) .
C11 C6 C7 C8 2.9(7) .
C3 C6 C7 C8 -176.0(4) .
C6 C7 C8 C9 -0.2(7) .
C6 C7 C8 O1 -177.2(4) .
C7 C8 C9 C10 -2.3(7) .
O1 C8 C9 C10 175.0(4) .
C8 C9 C10 C11 1.9(7) .
C8 C9 C10 C12 -177.4(5) .
C7 C6 C11 C10 -3.3(7) .
C3 C6 C11 C10 175.6(4) .
C9 C10 C11 C6 0.9(7) .
C12 C10 C11 C6 -179.9(5) .
C9 C10 C12 C13 -46.9(7) .
C11 C10 C12 C13 133.9(6) .
C9 C10 C12 C16 128.5(6) .
C11 C10 C12 C16 -50.7(8) .
C16 C12 C13 C14 -0.7(9) .
C10 C12 C13 C14 174.9(6) .
C12 C13 C14 N2 -1.1(11) .
C13 C12 C16 C15 2.4(9) .
C10 C12 C16 C15 -173.1(6) .
N2 C15 C16 C12 -2.6(11) .
O1 C17 C18 C19 174.3(4) .
C22 C17 C18 C19 -1.5(7) .
C17 C18 C19 C20 1.9(7) .
C17 C18 C19 C23 -175.6(5) .
C18 C19 C20 C21 -1.5(7) .
C23 C19 C20 C21 176.0(4) .
C19 C20 C21 C22 0.6(7) .
C19 C20 C21 C28 -177.6(4) .
C20 C21 C22 C17 0.0(6) .
C28 C21 C22 C17 178.2(4) .
C18 C17 C22 C21 0.5(7) .
O1 C17 C22 C21 -175.4(4) .
C20 C19 C23 C27 -36.9(7) .
C18 C19 C23 C27 140.5(6) .
C20 C19 C23 C24 145.7(5) .
C18 C19 C23 C24 -36.8(8) .
C27 C23 C24 C25 1.4(9) .
C19 C23 C24 C25 178.8(5) .
C23 C24 C25 N3 -2.6(12) .
C24 C23 C27 C26 -1.4(9) .
C19 C23 C27 C26 -178.9(5) .
N3 C26 C27 C23 2.5(11) .
C20 C21 C28 C29 -42.7(6) .
C22 C21 C28 C29 139.1(5) .
C20 C21 C28 C32 135.2(5) .
C22 C21 C28 C32 -43.0(6) .
C32 C28 C29 C30 2.3(7) .
C21 C28 C29 C30 -179.7(4) .
C28 C29 C30 N4 -1.9(8) .
N4 C31 C32 C28 -1.2(7) .
C29 C28 C32 C31 -0.9(7) .
C21 C28 C32 C31 -178.9(4) .
O3 C33 C34 C35 1.6(6) .
O2 C33 C34 C35 -178.9(4) .
Zn1 C33 C34 C35 13(2) .
O3 C33 C34 C39 -177.7(4) .
O2 C33 C34 C39 1.9(6) .
Zn1 C33 C34 C39 -166.4(16) .
C39 C34 C35 C36 0.2(6) .
C33 C34 C35 C36 -179.0(4) .
C34 C35 C36 C37 -0.2(6) .
C35 C36 C37 C38 -0.4(6) .
C35 C36 C37 C40 -177.7(4) .
C36 C37 C38 C39 1.1(7) .
C40 C37 C38 C39 178.2(4) .
C35 C34 C39 C38 0.4(7) .
C33 C34 C39 C38 179.7(4) .
C37 C38 C39 C34 -1.1(7) .
C38 C37 C40 C49 -98.4(5) .
C36 C37 C40 C49 78.8(5) .
C38 C37 C40 C41 139.3(4) .
C36 C37 C40 C41 -43.5(5) .
C38 C37 C40 C48 20.4(6) .
C36 C37 C40 C48 -162.4(4) .
C49 C40 C41 C42 23.1(6) .
C48 C40 C41 C42 -96.0(5) .
C37 C40 C41 C42 141.6(5) .
C49 C40 C41 C46 -162.5(4) .
C48 C40 C41 C46 78.4(5) .
C37 C40 C41 C46 -43.9(5) .
C46 C41 C42 C43 -3.5(7) .
C40 C41 C42 C43 170.9(4) .
C41 C42 C43 C44 3.5(8) .
C42 C43 C44 C45 -2.0(8) .
C42 C43 C44 C47 -177.1(5) .
C43 C44 C45 C46 0.7(8) .
C47 C44 C45 C46 176.0(5) .
C42 C41 C46 C45 2.2(7) .
C40 C41 C46 C45 -172.6(4) .
C44 C45 C46 C41 -0.8(8) .
C45 C44 C47 O4 6.2(9) .
C43 C44 C47 O4 -178.8(6) .
C45 C44 C47 O5 -175.1(5) .
C43 C44 C47 O5 0.0(8) .
C45 C44 C47 Zn1 -155.4(14) 3
C43 C44 C47 Zn1 19.6(19) 3
C49 C40 C48 F1 168.6(4) .
C41 C40 C48 F1 -70.4(5) .
C37 C40 C48 F1 51.8(6) .
C49 C40 C48 F3 -70.6(6) .
C41 C40 C48 F3 50.3(6) .
C37 C40 C48 F3 172.6(4) .
C49 C40 C48 F2 46.5(6) .
C41 C40 C48 F2 167.4(4) .
C37 C40 C48 F2 -70.3(6) .
C41 C40 C49 F5 -68.2(6) .
C48 C40 C49 F5 49.0(6) .
C37 C40 C49 F5 169.7(4) .
C41 C40 C49 F4 170.4(4) .
C48 C40 C49 F4 -72.4(5) .
C37 C40 C49 F4 48.3(6) .
C41 C40 C49 F6 51.0(5) .
C48 C40 C49 F6 168.2(4) .
C37 C40 C49 F6 -71.1(5) .
C2 C1 N1 C5 1.7(10) .
C2 C1 N1 Zn1 -175.4(6) .
C4 C5 N1 C1 1.8(8) .
C4 C5 N1 Zn1 178.7(4) .
C16 C15 N2 C14 0.9(12) .
C13 C14 N2 C15 1.0(12) .
C24 C25 N3 C26 3.7(15) .
C27 C26 N3 C25 -3.6(14) .
C32 C31 N4 C30 1.7(7) .
C32 C31 N4 Zn1 -174.6(4) 5_556
C29 C30 N4 C31 -0.2(7) .
C29 C30 N4 Zn1 176.0(4) 5_556
C7 C8 O1 C17 -22.8(7) .
C9 C8 O1 C17 160.0(5) .
C18 C17 O1 C8 104.5(6) .
C22 C17 O1 C8 -79.6(6) .
O3 C33 O2 Zn1 1.7(4) .
C34 C33 O2 Zn1 -177.9(4) .
O2 C33 O3 Zn1 -2.1(5) .
C34 C33 O3 Zn1 177.5(3) .
O4 C47 O5 Zn1 -8.1(8) 3
C44 C47 O5 Zn1 173.2(4) 3
C33 O3 Zn1 O5 72.9(3) 3_445
C33 O3 Zn1 N1 -178.1(3) .
C33 O3 Zn1 N4 -75.3(3) 5_556
C33 O3 Zn1 O2 1.1(3) .
C33 O3 Zn1 C47 63.6(4) 3_445
C1 N1 Zn1 O5 -63.2(5) 3_445
C5 N1 Zn1 O5 120.1(4) 3_445
C1 N1 Zn1 O3 -177.7(5) .
C5 N1 Zn1 O3 5.7(4) .
C1 N1 Zn1 N4 72.8(5) 5_556
C5 N1 Zn1 N4 -103.9(4) 5_556
C1 N1 Zn1 O2 -179.5(4) .
C5 N1 Zn1 O2 3.8(7) .
C1 N1 Zn1 C33 -178.9(4) .
C5 N1 Zn1 C33 4.5(5) .
C1 N1 Zn1 C47 -34.3(5) 3_445
C5 N1 Zn1 C47 149.0(4) 3_445
C33 O2 Zn1 O5 -118.6(3) 3_445
C33 O2 Zn1 O3 -1.1(3) .
C33 O2 Zn1 N1 1.1(5) .
C33 O2 Zn1 N4 111.1(3) 5_556
C33 O2 Zn1 C47 -144.7(3) 3_445
O3 C33 Zn1 O5 -115.1(3) 3_445
O2 C33 Zn1 O5 63.0(3) 3_445
C34 C33 Zn1 O5 -127.8(18) 3_445
O2 C33 Zn1 O3 178.2(4) .
C34 C33 Zn1 O3 -12.7(16) .
O3 C33 Zn1 N1 2.4(3) .
O2 C33 Zn1 N1 -179.5(2) .
C34 C33 Zn1 N1 -10.3(18) .
O3 C33 Zn1 N4 111.3(3) 5_556
O2 C33 Zn1 N4 -70.5(3) 5_556
C34 C33 Zn1 N4 98.7(18) 5_556
O3 C33 Zn1 O2 -178.2(4) .
C34 C33 Zn1 O2 169.2(19) .
O3 C33 Zn1 C47 -136.4(3) 3_445
O2 C33 Zn1 C47 41.8(3) 3_445
C34 C33 Zn1 C47 -149.1(17) 3_445
