#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123449.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_4123449
loop_
_publ_author_name
'Zhang, Yue-Biao'
'Furukawa, Hiroyasu'
'Ko, Nakeun'
'Nie, Weixuan'
'Park, Hye Jeong'
'Okajima, Satoshi'
'Cordova, Kyle E.'
'Deng, Hexiang'
'Kim, Jaheon'
'Yaghi, Omar M.'
_publ_section_title
;
 Introduction of functionality, selection of topology, and enhancement of
 gas adsorption in multivariate metal-organic framework-177.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2641
_journal_page_last               2650
_journal_paper_doi               10.1021/ja512311a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C108 H36 F24 N0 O26 Zn8'
_chemical_formula_weight         2728.33
_chemical_name_common            MOF-177-F
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   37.227(3)
_cell_length_b                   37.227(3)
_cell_length_c                   30.149(3)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.959
_cell_measurement_theta_min      2.374
_cell_volume                     36184(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.278
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_Laue_measured_fraction_full 0.278
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55256
_diffrn_reflns_point_group_measured_fraction_full 0.278
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         38.089
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.501
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     963
_refine_ls_restrained_S_all      67.034
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1268
_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+1.0000sinθ] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3274
_refine_ls_wR_factor_ref         0.3460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3793
_reflns_number_total             6075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja512311a_si_005.cif
_cod_data_source_block           MOF-177-F
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_original_cell_volume        36184(6)
_cod_database_code               4123449
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.864
#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'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Zn1 Zn 0.63325(6) 0.85832(6) 0.73877(7) 0.0982(12) Uani 0.808(4) 1 d D . P A 1
Zn2 Zn 0.70235(7) 0.84200(8) 0.69821(8) 0.1261(14) Uani 0.808(4) 1 d D . P A 1
Zn3 Zn 0.37702(10) 0.71901(10) 0.21812(10) 0.0938(15) Uani 0.5 1 d D . P . .
Zn4 Zn 0.3333 0.6667 0.30640(18) 0.0671(18) Uani 0.5 3 d DS T P . .
O1 O 0.6647(3) 0.83234(14) 0.7500 0.107(4) Uani 1 2 d S T P . .
O2 O 0.3333 0.6667 0.2500 0.107(4) Uani 1 6 d S T P . .
O5 O 0.7384(3) 1.0951(3) 0.2731(4) 0.151(4) Uani 0.808(4) 1 d D . P A 1
O6 O 0.7906(3) 1.0935(3) 0.3196(4) 0.151(4) Uani 0.808(4) 1 d D . P A 1
O3 O 0.6783(3) 0.8544(3) 0.6453(3) 0.206(5) Uani 0.808(4) 1 d D U P A 1
O4 O 0.6286(4) 0.8715(4) 0.6757(2) 0.206(5) Uani 0.808(4) 1 d D U P A 1
O9 O 0.5768(3) 0.82002(14) 0.7544(5) 0.146(5) Uani 0.808(4) 1 d D U P A 1
O10 O 0.7585(4) 0.8725(5) 0.7105(3) 0.222(9) Uani 0.808(4) 1 d D U P A 1
F18 F 0.6885(4) 1.0086(4) 0.2624(2) 0.345(10) Uani 1 1 d D U . . .
F16 F 0.7410(4) 1.0756(3) 0.3986(3) 0.303(8) Uani 1 1 d D U . . .
F3 F 0.7072(3) 0.9157(4) 0.5821(5) 0.410(13) Uani 1 1 d D U . . .
F7 F 0.5674(4) 0.8307(4) 0.6134(4) 0.329(8) Uani 1 1 d D U . . .
F25 F 0.4600(4) 0.7252(3) 0.3814(5) 0.209(9) Uani 0.600(10) 1 d D U P B 1
F23 F 0.4558(5) 0.8319(4) 0.2963(4) 0.267(12) Uani 0.600(10) 1 d D U P B 1
F23A F 0.4224(5) 0.7630(8) 0.4107(6) 0.30(2) Uani 0.400(10) 1 d D U P B 2
F25A F 0.4956(8) 0.7923(9) 0.2713(3) 0.279(17) Uani 0.400(10) 1 d D U P B 2
F30 F 0.5099(3) 0.8014(4) 0.6986(5) 0.378(11) Uani 1 1 d D U . . .
F37 F 0.8214(3) 0.8554(3) 0.7175(6) 0.480(17) Uani 1 1 d D U . . .
C10 C 0.6296(4) 0.9344(3) 0.3992(4) 0.189(8) Uani 1 1 d G U . . .
C9 C 0.6387(3) 0.9278(3) 0.4422(4) 0.176(7) Uani 1 1 d G U . . .
H9 H 0.6630 0.9475 0.4558 0.211 Uiso 1 1 calc R U . . .
C8 C 0.6113(4) 0.8918(4) 0.4647(3) 0.171(7) Uani 1 1 d G U . . .
C13 C 0.5749(4) 0.8623(3) 0.4444(4) 0.190(8) Uani 1 1 d G U . . .
H13 H 0.5566 0.8382 0.4595 0.227 Uiso 1 1 calc R U . . .
C12 C 0.5658(3) 0.8689(3) 0.4014(4) 0.173(7) Uani 1 1 d G U . . .
C11 C 0.5931(4) 0.9049(4) 0.3789(3) 0.219(9) Uani 1 1 d G U . . .
H11 H 0.5870 0.9093 0.3502 0.263 Uiso 1 1 calc R U . . .
C14 C 0.6595(4) 0.9717(3) 0.3740(4) 0.235(10) Uani 1 1 d G U . . .
C15 C 0.6869(4) 1.0066(4) 0.3980(2) 0.267(11) Uani 1 1 d G U . . .
H15 H 0.6864 1.0060 0.4289 0.320 Uiso 1 1 calc R U . . .
C16 C 0.7152(3) 1.0426(3) 0.3760(4) 0.279(12) Uani 1 1 d DG U . . .
C17 C 0.7160(3) 1.0436(3) 0.3299(4) 0.198(8) Uani 1 1 d DG U . . .
C18 C 0.6886(4) 1.0086(4) 0.3059(2) 0.299(13) Uani 1 1 d DG U . . .
C19 C 0.6603(4) 0.9727(3) 0.3279(4) 0.274(11) Uani 1 1 d G U . . .
H19 H 0.6419 0.9493 0.3119 0.328 Uiso 1 1 calc R U . . .
C5 C 0.6168(4) 0.8854(4) 0.5128(3) 0.243(10) Uani 1 1 d G U . . .
C6 C 0.5860(3) 0.8602(4) 0.5427(5) 0.292(12) Uani 1 1 d G U . . .
H6 H 0.5582 0.8473 0.5342 0.351 Uiso 1 1 calc R U . . .
C7 C 0.5965(4) 0.8543(3) 0.5852(4) 0.286(12) Uani 1 1 d DG U . . .
C2 C 0.6379(5) 0.8735(4) 0.5978(3) 0.210(7) Uani 1 1 d DG U . . .
C3 C 0.6688(3) 0.8987(3) 0.5680(5) 0.271(11) Uani 1 1 d DG U . . .
C4 C 0.6583(4) 0.9046(3) 0.5255(4) 0.258(10) Uani 1 1 d G U . . .
H4 H 0.6789 0.9214 0.5055 0.310 Uiso 1 1 calc R U . . .
C21 C 0.5243(2) 0.8354(3) 0.3799(2) 0.169(6) Uani 1 1 d DG U . . .
C22 C 0.5053(3) 0.8467(2) 0.3475(3) 0.206(12) Uani 0.600(10) 1 d G U P B 1
H22 H 0.5161 0.8745 0.3402 0.247 Uiso 0.600(10) 1 calc R U P B 1
C23 C 0.4701(3) 0.8164(3) 0.3258(2) 0.217(13) Uani 0.600(10) 1 d DG U P B 1
C24 C 0.4540(2) 0.7748(3) 0.3367(3) 0.179(6) Uani 1 1 d DG U . B .
C25 C 0.4730(3) 0.7635(2) 0.3692(3) 0.178(10) Uani 0.600(10) 1 d DG U P B 1
C26 C 0.5081(3) 0.7938(3) 0.3908(3) 0.182(11) Uani 0.600(10) 1 d G U P B 1
H26 H 0.5208 0.7863 0.4125 0.218 Uiso 0.600(10) 1 calc R U P B 1
C22A C 0.4877(3) 0.8118(4) 0.4035(2) 0.187(9) Uani 0.400(10) 1 d D U P B 2
H22A H 0.4867 0.8165 0.4336 0.224 Uiso 0.400(10) 1 calc R U P B 2
C23A C 0.4528(2) 0.7810(4) 0.3820(3) 0.187(9) Uani 0.400(10) 1 d D U P B 2
C25A C 0.4910(3) 0.7973(5) 0.3135(2) 0.187(9) Uani 0.400(10) 1 d D U P B 2
C26A C 0.5257(3) 0.8287(5) 0.3347(3) 0.187(9) Uani 0.400(10) 1 d D U P B 2
H26A H 0.5498 0.8453 0.3187 0.224 Uiso 0.400(10) 1 calc R U P B 2
C20 C 0.7509(2) 1.0807(3) 0.3076(3) 0.142(6) Uani 1 1 d D U . . .
C1 C 0.6453(3) 0.8604(3) 0.6423(2) 0.207(8) Uani 1 1 d D U . . .
C27 C 0.4184(3) 0.7414(2) 0.3111(3) 0.174(7) Uani 1 1 d D U . . .
C34 C 0.3546(2) 0.7092(5) 0.7500 0.153(9) Uani 1 2 d DS TU P . .
H34 H 0.3690 0.7380 0.7500 0.184 Uiso 1 2 calc R U P . .
C33 C 0.3777(4) 0.6888(2) 0.7500 0.153(9) Uani 1 2 d DS TU P . .
C32 C 0.42313(19) 0.71156(10) 0.7500 0.243(13) Uani 1 2 d DS TU P . .
C31 C 0.44472(19) 0.7469(2) 0.7235(3) 0.285(8) Uani 1 1 d D U . . .
H31 H 0.4303 0.7560 0.7060 0.342 Uiso 1 1 calc R U . . .
C30 C 0.48824(19) 0.7685(2) 0.7234(3) 0.285(8) Uani 1 1 d D U . . .
C29 C 0.50983(19) 0.75492(10) 0.7500 0.188(8) Uani 1 2 d DS TU P A .
C28 C 0.5564(2) 0.77818(10) 0.7500 0.152(10) Uani 1 2 d DS TU P . .
C41 C 0.9808(3) 0.9616(6) 0.7500 0.191(11) Uani 1 2 d DS TU P . .
H41 H 0.9664 0.9327 0.7500 0.229 Uiso 1 2 calc R U P . .
C40 C 0.9528(3) 0.97641(17) 0.7500 0.176(11) Uani 1 2 d DS TU P . .
C39 C 0.91020(19) 0.95510(10) 0.7500 0.256(14) Uani 1 2 d DS TU P . .
C38 C 0.88860(19) 0.91481(17) 0.7329(4) 0.282(11) Uani 1 1 d D U . . .
H38 H 0.9031 0.9025 0.7215 0.338 Uiso 1 1 calc R U . . .
C37 C 0.84509(19) 0.89304(15) 0.7329(3) 0.270(10) Uani 1 1 d D U . . .
C36 C 0.82349(19) 0.91175(10) 0.7500 0.244(12) Uani 1 2 d DS TU P A .
C35 C 0.7770(2) 0.88848(10) 0.7500 0.228(16) Uani 1 2 d DS TU P . .
Zn1A Zn 0.6277(3) 0.7924(3) 0.7067(3) 0.149(6) Uani 0.192(4) 1 d D . P A 2
Zn2A Zn 0.6979(3) 0.8895(4) 0.7214(3) 0.146(6) Uani 0.192(4) 1 d D . P A 2
O7 O 0.4049(5) 0.7478(4) 0.2731(3) 0.126(4) Uani 0.5 1 d D . P B 1
O8 O 0.3851(3) 0.7120(4) 0.3311(4) 0.126(4) Uani 0.5 1 d D . P B 1
O8A O 0.4242(4) 0.7096(3) 0.3044(5) 0.126(4) Uani 0.5 1 d D . P B 2
O7A O 0.3943(3) 0.7580(3) 0.3114(5) 0.126(4) Uani 0.5 1 d D . P B 2
O5A O 0.7735(7) 1.0717(6) 0.2793(8) 0.151(4) Uani 0.192(4) 1 d D . P A 2
O6A O 0.7471(7) 1.1146(4) 0.3150(11) 0.151(4) Uani 0.192(4) 1 d D . P A 2
O3A O 0.6802(6) 0.8924(5) 0.6598(5) 0.206(5) Uani 0.192(4) 1 d D U P A 2
O4A O 0.6198(7) 0.8204(4) 0.6544(6) 0.206(5) Uani 0.192(4) 1 d D U P A 2
O10A O 0.7522(7) 0.9093(4) 0.744(2) 0.222(9) Uani 0.192(4) 1 d D . P A 2
O9A O 0.5739(4) 0.7871(10) 0.7091(2) 0.146(5) Uani 0.192(4) 1 d D . P A 2
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'
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
O5 Zn1 O1 118.9(3) 11_676 .
O5 Zn1 O9 100.9(5) 11_676 .
O1 Zn1 O9 107.7(4) . .
O5 Zn1 O4 107.3(5) 11_676 .
O1 Zn1 O4 116.8(3) . .
O9 Zn1 O4 102.7(6) . .
O10 Zn2 O6 100.9(6) . 9_656
O10 Zn2 O1 115.4(4) . .
O6 Zn2 O1 109.2(3) 9_656 .
O10 Zn2 O3 121.2(5) . .
O6 Zn2 O3 100.1(5) 9_656 .
O1 Zn2 O3 108.0(3) . .
O7A Zn3 O8A 118.1(6) 5 6_565
O7 Zn3 O7 84.3(8) . 5
O7A Zn3 O2 122.7(4) 5 .
O7 Zn3 O2 94.3(4) . .
O8A Zn3 O2 113.6(5) 6_565 .
O7 Zn3 O2 91.9(4) 5 .
O7 Zn3 O8 141.7(7) . 5
O7 Zn3 O8 57.4(4) 5 5
O2 Zn3 O8 88.9(4) . 5
O7 Zn3 O8 133.8(6) . 6_565
O7 Zn3 O8 141.9(5) 5 6_565
O2 Zn3 O8 86.3(4) . 6_565
O8 Zn3 O8 84.5(6) 5 6_565
O2 Zn4 O8 112.2(4) . 3_565
O2 Zn4 O8 112.2(4) . .
O8 Zn4 O8 106.6(4) 3_565 .
O2 Zn4 O8 112.2(4) . 2_665
Zn3 Zn4 O8 75.2(5) 5 2_665
Zn3 Zn4 O8 177.8(6) 6_565 2_665
Zn3 Zn4 O8 71.6(5) 4_665 2_665
O8 Zn4 O8 106.6(4) 3_565 2_665
O8 Zn4 O8 106.6(4) . 2_665
Zn1 O1 Zn1 115.0(5) 6_566 .
Zn1A O1 Zn1A 104.2(7) . 6_566
Zn1 O1 Zn2 108.96(10) 6_566 .
Zn1 O1 Zn2 109.01(10) . .
Zn1 O1 Zn2 109.01(10) 6_566 6_566
Zn1 O1 Zn2 108.96(10) . 6_566
Zn2 O1 Zn2 105.5(4) . 6_566
Zn1A O1 Zn2A 107.5(4) . 6_566
Zn1A O1 Zn2A 110.1(3) 6_566 6_566
Zn1A O1 Zn2A 110.1(3) . .
Zn1A O1 Zn2A 107.5(4) 6_566 .
Zn2A O1 Zn2A 116.8(7) 6_566 .
Zn4 O2 Zn4 180.0 4_665 .
Zn4 O2 Zn3 117.99(9) 4_665 5
Zn4 O2 Zn3 62.01(9) . 5
Zn4 O2 Zn3 62.02(9) 4_665 .
Zn4 O2 Zn3 117.99(9) . .
Zn3 O2 Zn3 69.09(17) 5 .
Zn4 O2 Zn3 117.98(9) 4_665 6_565
Zn4 O2 Zn3 62.01(9) . 6_565
Zn3 O2 Zn3 99.77(12) 5 6_565
Zn3 O2 Zn3 93.13(17) . 6_565
Zn4 O2 Zn3 62.02(9) 4_665 2_665
Zn4 O2 Zn3 117.99(9) . 2_665
Zn3 O2 Zn3 93.13(17) 5 2_665
Zn3 O2 Zn3 99.77(12) . 2_665
Zn3 O2 Zn3 164.35(16) 6_565 2_665
Zn4 O2 Zn3 117.99(9) 4_665 4_665
Zn4 O2 Zn3 62.01(9) . 4_665
Zn3 O2 Zn3 99.77(12) 5 4_665
Zn3 O2 Zn3 164.35(16) . 4_665
Zn3 O2 Zn3 99.77(12) 6_565 4_665
Zn3 O2 Zn3 69.09(17) 2_665 4_665
Zn4 O2 Zn3 62.01(9) 4_665 3_565
Zn4 O2 Zn3 117.99(9) . 3_565
Zn3 O2 Zn3 164.35(16) 5 3_565
Zn3 O2 Zn3 99.77(12) . 3_565
Zn3 O2 Zn3 69.09(17) 6_565 3_565
Zn3 O2 Zn3 99.77(12) 2_665 3_565
Zn3 O2 Zn3 93.13(17) 4_665 3_565
C20 O5 Zn1 123.6(6) . 11_675
C20 O6 Zn2 132.1(6) . 8_566
C1 O3 Zn2 129.7(5) . .
C1 O4 Zn1 121.5(6) . .
C28 O9 Zn1 127.5(7) . .
C35 O10 Zn2 127.9(9) . .
C9 C10 C11 120.0 . .
C9 C10 C14 120.5(10) . .
C11 C10 C14 119.5(10) . .
C8 C9 C10 120.0 . .
C9 C8 C13 120.0 . .
C9 C8 C5 122.3(10) . .
C13 C8 C5 117.3(10) . .
C8 C13 C12 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 C21 118.5(8) . .
C11 C12 C21 121.5(8) . .
C12 C11 C10 120.0 . .
C15 C14 C19 120.0 . .
C15 C14 C10 117.8(10) . .
C19 C14 C10 122.2(10) . .
C14 C15 C16 120.0 . .
F16 C16 C17 120.0(11) . .
F16 C16 C15 120.0(11) . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 C20 121.5(10) . .
C16 C17 C20 117.9(10) . .
F18 C18 C17 121.5(11) . .
F18 C18 C19 118.5(11) . .
C17 C18 C19 120.0 . .
C18 C19 C14 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 126.9(11) . .
C4 C5 C8 112.8(11) . .
C5 C6 C7 120.0 . .
F7 C7 C2 120.0(14) . .
F7 C7 C6 120.0(14) . .
C2 C7 C6 120.0 . .
C7 C2 C3 120.0 . .
C7 C2 C1 114.5(12) . .
C3 C2 C1 125.0(12) . .
F3 C3 C4 123.3(14) . .
F3 C3 C2 116.7(14) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C22 C21 C26 120.0 . .
C22A C21 C26A 119.99(4) . .
C22 C21 C12 120.1(8) . .
C26 C21 C12 119.7(8) . .
C22A C21 C12 123.9(7) . .
C26A C21 C12 116.0(7) . .
C21 C22 C23 120.0 . .
F23 C23 C24 127.2(10) . .
F23 C23 C22 112.8(10) . .
C24 C23 C22 120.0 . .
C23 C24 C25 120.0 . .
C23A C24 C25A 119.91(7) . .
C23 C24 C27 120.9(8) . .
C25 C24 C27 118.9(8) . .
C23A C24 C27 123.7(7) . .
C25A C24 C27 116.0(7) . .
F25 C25 C26 115.9(10) . .
F25 C25 C24 124.1(10) . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
C23A C22A C21 120.00(5) . .
F23A C23A C22A 109.0(11) . .
F23A C23A C24 131.0(11) . .
C22A C23A C24 119.96(6) . .
F25A C25A C24 124.2(13) . .
F25A C25A C26A 115.8(13) . .
C24 C25A C26A 119.90(9) . .
C21 C26A C25A 119.95(8) . .
O6 C20 O5 126.5(7) . .
O5A C20 O6A 134.5(7) . .
O6 C20 C17 119.5(9) . .
O5 C20 C17 113.5(8) . .
O5A C20 C17 114.3(12) . .
O6A C20 C17 109.9(11) . .
O3 C1 O4 126.5(7) . .
O3A C1 O4A 134.4(7) . .
O3 C1 C2 116.3(8) . .
O4 C1 C2 112.1(7) . .
O3A C1 C2 108.1(8) . .
O4A C1 C2 117.1(9) . .
O7 C27 O8 105.1(11) . .
O7A C27 O8A 151.0(7) . .
O7A C27 C24 97.7(7) . .
O7 C27 C24 123.7(8) . .
O8 C27 C24 121.8(7) . .
O8A C27 C24 110.5(7) . .
C33 C34 C33 124(2) . 2_665
C34 C33 C34 116(2) . 6_566
C34 C33 C32 122.1(10) . .
C34 C33 C32 122.1(10) 6_566 .
C31 C32 C31 120.29(6) 6_566 .
C31 C32 C33 119.85(3) 6_566 .
C31 C32 C33 119.85(3) . .
C32 C31 C30 119.85(4) . .
F30 C30 C29 117.9(6) . .
F30 C30 C31 122.3(6) . .
C29 C30 C31 119.85(4) . .
C30 C29 C30 120.29(6) 6_566 .
C30 C29 C28 119.85(3) 6_566 .
C30 C29 C28 119.85(3) . .
O9A C28 O9A 130.7(14) 6_566 .
O9 C28 O9 121.7(9) . 6_566
O9 C28 C29 119.2(4) . .
O9A C28 C29 114.7(7) 6_566 .
O9A C28 C29 114.7(7) . .
O9 C28 C29 119.2(5) 6_566 .
C40 C41 C40 140(2) . 2_765
C41 C40 C41 100(2) 3_675 .
C41 C40 C39 130.0(11) 3_675 .
C41 C40 C39 130.0(11) . .
C38 C39 C38 120.29(6) 6_566 .
C38 C39 C40 119.86(3) 6_566 .
C38 C39 C40 119.86(3) . .
C39 C38 C37 119.86(4) . .
F37 C37 C36 114.6(6) . .
F37 C37 C38 125.6(6) . .
C36 C37 C38 119.86(4) . .
C37 C36 C37 120.29(6) . 6_566
C37 C36 C35 119.86(3) . .
C37 C36 C35 119.86(3) 6_566 .
O10 C35 O10 128.0(13) . 6_566
O10 C35 C36 116.0(6) . .
O10 C35 C36 116.0(7) 6_566 .
C36 C35 O10A 122.5(8) . 6_566
C36 C35 O10A 122.5(8) . .
O10A C35 O10A 114.9(16) 6_566 .
O6A Zn1A O9A 118.7(12) 9_656 .
O6A Zn1A O1 124.7(7) 9_656 .
O9A Zn1A O1 110.9(9) . .
O6A Zn1A O4A 107.1(14) 9_656 .
O9A Zn1A O4A 70.3(9) . .
O1 Zn1A O4A 111.4(6) . .
O6A Zn1A Zn1A 141.6(12) 9_656 6_566
O9A Zn1A Zn1A 75.4(7) . 6_566
O1 Zn1A Zn1A 37.9(4) . 6_566
O4A Zn1A Zn1A 111.3(10) . 6_566
O10A Zn2A O3A 129(2) . .
O10A Zn2A O1 103.2(10) . .
O3A Zn2A O1 114.0(6) . .
O10A Zn2A O5A 76.1(18) . 11_676
O3A Zn2A O5A 127.8(12) . 11_676
O1 Zn2A O5A 98.9(6) . 11_676
C27 O7 Zn3 141.0(11) . .
C27 O7 Zn3 103.5(9) . 5
Zn3 O7 Zn3 70.7(4) . 5
C27 O8 Zn4 130.6(7) . .
C27 O8 Zn3 91.8(8) . 5
Zn4 O8 Zn3 54.0(3) . 5
C27 O8 Zn3 94.8(8) . 6_565
Zn4 O8 Zn3 52.2(3) . 6_565
Zn3 O8 Zn3 83.9(4) 5 6_565
C27 O8A Zn3 117.5(7) . 6_565
C27 O7A Zn3 107.9(6) . 5
C20 O5A Zn2A 124.5(14) . 11_675
C20 O6A Zn1A 113.8(11) . 8_566
C1 O3A Zn2A 120.7(7) . .
C1 O4A Zn1A 125.6(8) . .
C35 O10A Zn2A 131.6(18) . .
C28 O9A Zn1A 114.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.888(10) 11_676
Zn1 O1 1.884(5) .
Zn1 O9 1.915(9) .
Zn1 O4 1.992(6) .
Zn2 O10 1.851(11) .
Zn2 O6 1.902(10) 9_656
Zn2 O1 2.008(6) .
Zn2 O3 1.992(6) .
Zn3 Zn4 1.954(4) 4_665
Zn3 O7A 1.965(7) 5
Zn3 O7 1.966(7) .
Zn3 O8A 1.966(7) 6_565
Zn3 O7 2.047(16) 5
Zn3 O2 2.049(3) .
Zn3 O8 2.293(16) 5
Zn3 O8 2.393(15) 6_565
Zn4 O2 1.700(5) .
Zn4 O8 1.965(7) 3_565
Zn4 O8 1.965(7) .
Zn4 O8 1.966(7) 2_665
O1 Zn1 1.884(5) 6_566
O1 Zn1A 1.939(10) .
O1 Zn1A 1.939(10) 6_566
O1 Zn2 2.008(6) 6_566
O1 Zn2A 2.041(13) 6_566
O1 Zn2A 2.041(13) .
O2 Zn4 1.700(5) 4_665
O2 Zn3 2.049(3) 5
O2 Zn3 2.049(3) 6_565
O2 Zn3 2.049(3) 2_665
O2 Zn3 2.049(3) 4_665
O2 Zn3 2.049(3) 3_565
O5 C20 1.356(4) .
O5 Zn1 1.888(10) 11_675
O6 C20 1.355(4) .
O6 Zn2 1.902(10) 8_566
O3 C1 1.355(4) .
O4 C1 1.355(4) .
O9 C28 1.355(4) .
O10 C35 1.356(4) .
F18 C18 1.311(4) .
F16 C16 1.311(4) .
F3 C3 1.311(4) .
F7 C7 1.311(4) .
F25 C25 1.311(4) .
F23 C23 1.311(4) .
F23A C23A 1.311(4) .
F25A C25A 1.311(4) .
F30 C30 1.311(4) .
F37 C37 1.311(4) .
C10 C9 1.3900 .
C10 C11 1.3900 .
C10 C14 1.484(10) .
C9 C8 1.3900 .
C8 C13 1.3900 .
C8 C5 1.501(11) .
C13 C12 1.3900 .
C12 C11 1.3900 .
C12 C21 1.561(10) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 C20 1.5001 .
C18 C19 1.3899 .
C5 C6 1.3900 .
C5 C4 1.3900 .
C6 C7 1.3900 .
C7 C2 1.3900 .
C2 C3 1.3900 .
C2 C1 1.4999(12) .
C3 C4 1.3900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C21 C22A 1.3901 .
C21 C26A 1.3902 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C23A 1.3904 .
C24 C25A 1.3905 .
C24 C27 1.5001 .
C25 C26 1.3900 .
C22A C23A 1.3902(6) .
C25A C26A 1.3904(7) .
C20 O5A 1.356(4) .
C20 O6A 1.356(4) .
C1 O3A 1.356(4) .
C1 O4A 1.356(4) .
C27 O7A 1.320(8) .
C27 O7 1.320(8) .
C27 O8 1.320(8) .
C27 O8A 1.320(8) .
C34 C33 1.4006(6) .
C34 C33 1.4006(6) 2_665
C33 C34 1.4006(6) 6_566
C33 C32 1.465(14) .
C32 C31 1.3987(6) 6_566
C32 C31 1.3987(6) .
C31 C30 1.4029(7) .
C30 C29 1.3987(6) .
C29 C30 1.3987(6) 6_566
C29 C28 1.5000(13) .
C28 O9A 1.356(4) 6_566
C28 O9A 1.356(4) .
C28 O9 1.355(4) 6_566
C41 C40 1.4018(7) .
C41 C40 1.4018(8) 2_765
C40 C41 1.4017(7) 3_675
C40 C39 1.374(12) .
C39 C38 1.3987(6) 6_566
C39 C38 1.3987(6) .
C38 C37 1.4028(7) .
C37 C36 1.3987(6) .
C36 C37 1.3987(7) 6_566
C36 C35 1.5000(12) .
C35 O10 1.356(4) 6_566
C35 O10A 1.483(13) 6_566
C35 O10A 1.483(13) .
Zn1A O6A 1.90(2) 9_656
Zn1A O9A 1.915(9) .
Zn1A O4A 1.992(6) .
Zn2A O10A 1.90(3) .
Zn2A O3A 1.992(6) .
Zn2A O5A 2.22(2) 11_676
O7 Zn3 2.047(16) 5
O8 Zn3 2.293(16) 5
O8 Zn3 2.393(15) 6_565
O8A Zn3 1.966(7) 6_565
O7A Zn3 1.965(7) 5
O5A Zn2A 2.22(2) 11_675
O6A Zn1A 1.90(2) 8_566
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 -0.009 -0.005 -0.001 27488 6773 ' '
