#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121240.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_4121240
loop_
_publ_author_name
'Lujia Liu'
'Kristina Konstas'
'Matthew R. Hill'
'Shane G. Telfer'
_publ_section_title
;
 Programmed Pore Architectures in Modular Quaternary Metal-Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17731
_journal_page_last               17734
_journal_paper_doi               10.1021/ja4100244
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C53 H35 O17 Zn4'
_chemical_formula_weight         1205.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   60.290(2)
_cell_length_b                   60.290(2)
_cell_length_c                   60.290(2)
_cell_measurement_reflns_used    29404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.86
_cell_measurement_theta_min      6.57
_cell_volume                     219147(13)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            207518
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         6.567
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.438
_exptl_crystal_description       block
_exptl_crystal_F_000             29232
_exptl_crystal_size_max          1.763
_exptl_crystal_size_mid          1.365
_exptl_crystal_size_min          1.115
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         32777
_refine_ls_number_restraints     1810
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0884
_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)+(0.1962P)²+51.2649P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                21921
_reflns_number_total             32777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_7.cif
_cod_data_source_block           MUF-7g
_cod_original_cell_volume        219146(24)
_cod_database_code               4121240
#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   0.344
_shelx_estimated_absorpt_t_max   0.481
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
C68A C -0.0988(8) 0.0976(8) 0.2401(6) 0.44(5) Uiso 0.540(10) 1 d D U P
H6A1 H -0.0980 0.0941 0.2556 0.664 Uiso 0.540(10) 1 calc R U P
H6A2 H -0.1048 0.0851 0.2322 0.664 Uiso 0.540(10) 1 calc R U P
H6A3 H -0.1081 0.1103 0.2379 0.664 Uiso 0.540(10) 1 calc R U P
Zn1 Zn 0.03837(2) 0.09041(2) 0.25903(2) 0.0715(3) Uani 1 1 d . U .
Zn2 Zn 0.00937(2) 0.12439(2) 0.28760(2) 0.0737(3) Uani 1 1 d . U .
Zn3 Zn -0.01425(2) 0.08649(2) 0.25952(2) 0.0703(3) Uani 1 1 d . U .
Zn4 Zn 0.00901(2) 0.12670(2) 0.23524(2) 0.0709(3) Uani 1 1 d . U .
O1 O 0.01061(7) 0.10680(6) 0.26039(7) 0.0612(9) Uani 1 1 d . U .
O72 O 0.03646(18) 0.12268(16) 0.3033(2) 0.179(4) Uani 1 1 d . U .
O71 O 0.05647(18) 0.09472(15) 0.28461(18) 0.177(4) Uani 1 1 d . U .
O61 O -0.03312(12) 0.09247(11) 0.23349(12) 0.115(2) Uani 1 1 d . U .
O62 O -0.01764(12) 0.12213(12) 0.21804(14) 0.121(2) Uani 1 1 d . U .
O52 O -0.03423(13) 0.09011(13) 0.28379(13) 0.130(2) Uani 1 1 d . U .
O51 O -0.01967(14) 0.12015(11) 0.30100(16) 0.141(3) Uani 1 1 d . U .
O11 O 0.00698(12) 0.15757(9) 0.24306(11) 0.1078(19) Uani 1 1 d . U .
O12 O 0.00743(12) 0.15663(8) 0.27993(11) 0.0997(17) Uani 1 1 d . U .
O22 O -0.00520(12) 0.05621(8) 0.25684(14) 0.115(2) Uani 1 1 d . U .
O21 O 0.03265(11) 0.05814(8) 0.25673(12) 0.1019(18) Uani 1 1 d . U .
O31 O 0.05296(14) 0.09662(12) 0.23080(14) 0.135(3) Uani 1 1 d . U .
O32 O 0.03384(12) 0.12415(13) 0.21532(12) 0.121(2) Uani 1 1 d . U .
C71 C 0.0547(3) 0.1094(2) 0.2990(3) 0.193(7) Uani 1 1 d . U .
C72 C 0.0707(2) 0.1106(2) 0.3178(3) 0.183(6) Uani 1 1 d D U .
C75 C 0.1042(3) 0.1147(2) 0.3496(3) 0.195(7) Uani 1 1 d D U .
C85 C 0.1220(3) 0.1172(2) 0.3662(3) 0.180(6) Uani 1 1 d . U .
C86 C 0.1234(2) 0.1355(2) 0.3801(3) 0.162(6) Uani 1 1 d . U .
H86 H 0.1126 0.1465 0.3788 0.195 Uiso 1 1 calc R U .
C84 C 0.1387(3) 0.1011(3) 0.3680(3) 0.181(7) Uani 1 1 d . U .
H84 H 0.1389 0.0894 0.3580 0.217 Uiso 1 1 calc R U .
C83 C 0.1546(3) 0.1023(2) 0.3842(3) 0.178(7) Uani 1 1 d . U .
C65 C -0.0850(2) 0.1138(2) 0.1721(2) 0.151(5) Uani 1 1 d D U .
C62 C -0.05062(18) 0.10873(19) 0.20313(19) 0.132(4) Uani 1 1 d D U .
C61 C -0.03266(18) 0.10786(19) 0.2195(2) 0.115(3) Uani 1 1 d . U .
C51 C -0.0344(2) 0.10624(19) 0.2987(2) 0.124(4) Uani 1 1 d . U .
C52 C -0.0538(2) 0.1066(2) 0.3140(2) 0.137(4) Uani 1 1 d D U .
C57 C -0.0741(2) 0.1008(3) 0.3070(3) 0.188(5) Uani 1 1 d D U .
H57 H -0.0758 0.0962 0.2924 0.225 Uiso 1 1 calc R U .
C56 C -0.0924(3) 0.1011(3) 0.3202(3) 0.227(9) Uani 1 1 d D U .
H56 H -0.1057 0.0957 0.3147 0.273 Uiso 1 1 calc R U .
C55 C -0.0917(2) 0.1089(2) 0.3405(2) 0.174(6) Uani 1 1 d D U .
C54 C -0.0724(2) 0.1161(3) 0.3460(3) 0.246(9) Uani 1 1 d D U .
H54 H -0.0719 0.1244 0.3590 0.295 Uiso 1 1 calc R U .
C53 C -0.0527(2) 0.1131(2) 0.3355(2) 0.233(8) Uani 1 1 d D U .
C81 C -0.1117(2) 0.1103(2) 0.3545(3) 0.165(6) Uani 1 1 d . U .
C82 C -0.1294(2) 0.0951(3) 0.3524(3) 0.179(7) Uani 1 1 d . U .
H82 H -0.1286 0.0844 0.3413 0.215 Uiso 1 1 calc R U .
C11 C 0.00632(16) 0.16708(11) 0.26222(17) 0.090(2) Uani 1 1 d . U .
C12 C 0.00491(17) 0.19099(10) 0.26230(17) 0.098(3) Uani 1 1 d . U .
C13 C 0.0051(3) 0.20317(15) 0.2439(2) 0.180(6) Uani 1 1 d . U .
H13 H 0.0072 0.1960 0.2304 0.216 Uiso 1 1 calc R U .
C14 C 0.0024(4) 0.22605(15) 0.2439(2) 0.192(7) Uani 1 1 d . U .
H14 H 0.0017 0.2335 0.2304 0.230 Uiso 1 1 calc R U .
C15 C 0.0009(2) 0.23764(12) 0.26286(19) 0.129(4) Uani 1 1 d . U .
C16 C 0.0032(3) 0.22603(15) 0.2819(2) 0.183(7) Uani 1 1 d . U .
H16 H 0.0046 0.2334 0.2954 0.220 Uiso 1 1 calc R U .
C17 C 0.0034(3) 0.20269(13) 0.2813(2) 0.149(5) Uani 1 1 d . U .
H17 H 0.0024 0.1950 0.2946 0.179 Uiso 1 1 calc R U .
C21 C 0.01438(18) 0.04782(11) 0.25520(17) 0.097(2) Uani 1 1 d . U .
C22 C 0.01553(19) 0.02302(13) 0.2530(2) 0.118(3) Uani 1 1 d . U .
C42 C 0.1075(3) 0.1396(2) 0.1284(2) 0.177(7) Uani 1 1 d . U .
H42 H 0.0962 0.1498 0.1310 0.212 Uiso 1 1 calc R U .
C41 C 0.1100(3) 0.1215(3) 0.1427(3) 0.188(7) Uani 1 1 d . U .
C35 C 0.0936(2) 0.1169(2) 0.1602(2) 0.173(6) Uani 1 1 d D U .
C32 C 0.06565(19) 0.11254(17) 0.1974(2) 0.138(4) Uani 1 1 d D U .
C31 C 0.0493(2) 0.11062(18) 0.2154(2) 0.120(3) Uani 1 1 d . U .
C23B C 0.0342(4) 0.0125(3) 0.2400(5) 0.129(6) Uani 0.5 1 d . U P
C23A C 0.0332(4) 0.0100(3) 0.2645(4) 0.137(7) Uani 0.5 1 d . U P
C25A C 0.0517(6) 0.0208(5) 0.2756(7) 0.212(13) Uani 0.5 1 d . U P
H25A H 0.0512 0.0361 0.2769 0.254 Uiso 0.5 1 calc R U P
C26A C 0.0689(7) 0.0104(6) 0.2838(8) 0.255(17) Uani 0.5 1 d . U P
H26A H 0.0785 0.0172 0.2938 0.306 Uiso 0.5 1 calc R U P
C26B C 0.0721(7) 0.0125(8) 0.2239(9) 0.276(19) Uani 0.5 1 d . U P
H26B H 0.0855 0.0196 0.2211 0.332 Uiso 0.5 1 calc R U P
C25B C 0.0561(7) 0.0231(7) 0.2348(7) 0.246(15) Uani 0.5 1 d . U P
H25B H 0.0586 0.0376 0.2394 0.295 Uiso 0.5 1 calc R U P
C24B C -0.0011(7) 0.0103(8) 0.2566(6) 0.139(10) Uani 0.5 1 d . U P
H24B H -0.0143 0.0172 0.2607 0.166 Uiso 0.5 1 calc R U P
C24A C -0.0014(6) 0.0122(7) 0.2451(6) 0.133(10) Uani 0.5 1 d . U P
H24A H -0.0139 0.0200 0.2405 0.160 Uiso 0.5 1 calc R U P
O53 O -0.0311(3) 0.1163(4) 0.3444(3) 0.327(10) Uani 1 1 d D U .
C37B C 0.0571(4) 0.1192(4) 0.1766(3) 0.159(7) Uani 0.587(10) 1 d D U P
H37B H 0.0420 0.1222 0.1752 0.190 Uiso 0.587(10) 1 calc R U P
C34B C 0.1012(4) 0.1092(3) 0.1803(3) 0.159(7) Uani 0.587(10) 1 d D U P
H34B H 0.1160 0.1048 0.1813 0.191 Uiso 0.587(10) 1 calc R U P
C33A C 0.0753(3) 0.0945(4) 0.1872(3) 0.152(7) Uani 0.413(10) 1 d D U P
C36B C 0.0713(3) 0.1215(4) 0.1579(4) 0.169(8) Uani 0.587(10) 1 d D U P
H36B H 0.0656 0.1260 0.1443 0.203 Uiso 0.587(10) 1 calc R U P
C34A C 0.0887(5) 0.0974(4) 0.1692(5) 0.166(8) Uani 0.413(10) 1 d D U P
H34A H 0.0947 0.0848 0.1627 0.199 Uiso 0.413(10) 1 calc R U P
C33B C 0.0880(3) 0.1075(2) 0.1993(3) 0.156(7) Uani 0.587(10) 1 d D U P
C37A C 0.0708(4) 0.1336(4) 0.1887(5) 0.161(8) Uani 0.413(10) 1 d D U P
H37A H 0.0652 0.1462 0.1957 0.193 Uiso 0.413(10) 1 calc R U P
C36A C 0.0840(4) 0.1361(4) 0.1703(4) 0.156(8) Uani 0.413(10) 1 d D U P
H36A H 0.0867 0.1501 0.1645 0.187 Uiso 0.413(10) 1 calc R U P
O33B O 0.0956(5) 0.1009(4) 0.2198(4) 0.259(11) Uiso 0.587(10) 1 d D U P
O33A O 0.0725(5) 0.0739(5) 0.1954(5) 0.242(14) Uiso 0.413(10) 1 d D U P
C67A C -0.0454(4) 0.1144(4) 0.1808(3) 0.145(7) Uani 0.540(10) 1 d D U P
H67A H -0.0307 0.1165 0.1764 0.175 Uiso 0.540(10) 1 calc R U P
C66A C -0.0628(3) 0.1166(4) 0.1658(4) 0.152(7) Uani 0.540(10) 1 d D U P
H66A H -0.0596 0.1200 0.1511 0.182 Uiso 0.540(10) 1 calc R U P
C67B C -0.0559(4) 0.1281(4) 0.1930(4) 0.144(7) Uani 0.460(10) 1 d D U P
H67B H -0.0472 0.1403 0.1967 0.173 Uiso 0.460(10) 1 calc R U P
C64A C -0.0904(4) 0.1079(4) 0.1942(3) 0.160(8) Uani 0.540(10) 1 d D U P
H64A H -0.1051 0.1054 0.1984 0.192 Uiso 0.540(10) 1 calc R U P
C63B C -0.0638(3) 0.0918(3) 0.1970(3) 0.143(7) Uani 0.460(10) 1 d D U P
C66B C -0.0726(4) 0.1317(4) 0.1777(4) 0.154(8) Uani 0.460(10) 1 d D U P
H66B H -0.0752 0.1456 0.1717 0.184 Uiso 0.460(10) 1 calc R U P
C64B C -0.0805(4) 0.0947(4) 0.1822(4) 0.149(8) Uani 0.460(10) 1 d D U P
H64B H -0.0895 0.0825 0.1790 0.178 Uiso 0.460(10) 1 calc R U P
C63A C -0.0730(3) 0.1060(2) 0.2095(4) 0.157(7) Uani 0.540(10) 1 d D U P
O63B O -0.0601(5) 0.0728(5) 0.2072(4) 0.226(12) Uiso 0.460(10) 1 d D U P
O63A O -0.0768(6) 0.1023(5) 0.2319(5) 0.276(13) Uiso 0.540(10) 1 d D U P
C77A C 0.0667(7) 0.1173(4) 0.3396(4) 0.187(9) Uani 0.458(14) 1 d D U P
H77A H 0.0522 0.1207 0.3433 0.224 Uiso 0.458(14) 1 calc R U P
C76A C 0.0825(4) 0.1193(5) 0.3564(6) 0.198(9) Uani 0.458(14) 1 d D U P
H76A H 0.0790 0.1233 0.3709 0.238 Uiso 0.458(14) 1 calc R U P
C74A C 0.1094(6) 0.1081(4) 0.3276(4) 0.196(9) Uani 0.458(14) 1 d D U P
H74A H 0.1241 0.1052 0.3239 0.236 Uiso 0.458(14) 1 calc R U P
C73A C 0.0926(4) 0.1060(3) 0.3113(6) 0.207(9) Uani 0.458(14) 1 d D U P
O73A O 0.0979(8) 0.0997(6) 0.2904(7) 0.333(19) Uiso 0.458(14) 1 d D U P
C74B C 0.0997(4) 0.0964(4) 0.3389(4) 0.190(9) Uani 0.542(14) 1 d D U P
H74B H 0.1079 0.0837 0.3423 0.228 Uiso 0.542(14) 1 calc R U P
C76B C 0.0904(4) 0.1298(4) 0.3430(5) 0.194(9) Uani 0.542(14) 1 d D U P
H76B H 0.0922 0.1436 0.3495 0.233 Uiso 0.542(14) 1 calc R U P
C73B C 0.0843(3) 0.0949(4) 0.3237(3) 0.190(8) Uani 0.542(14) 1 d D U P
O73B O 0.0834(6) 0.0757(6) 0.3134(6) 0.315(14) Uiso 0.542(14) 1 d D U P
C77B C 0.0746(5) 0.1283(4) 0.3290(4) 0.189(10) Uani 0.542(14) 1 d D U P
H77B H 0.0655 0.1405 0.3268 0.227 Uiso 0.542(14) 1 calc R U P
C78B C 0.0949(10) 0.0553(5) 0.3167(9) 0.50(5) Uiso 0.542(14) 1 d D U P
H7B1 H 0.0889 0.0442 0.3070 0.743 Uiso 0.542(14) 1 calc R U P
H7B2 H 0.0932 0.0506 0.3318 0.743 Uiso 0.542(14) 1 calc R U P
H7B3 H 0.1104 0.0573 0.3135 0.743 Uiso 0.542(14) 1 calc R U P
C38B C 0.1195(7) 0.0954(7) 0.2218(7) 0.49(5) Uiso 0.587(10) 1 d D U P
H3B1 H 0.1225 0.0904 0.2367 0.741 Uiso 0.587(10) 1 calc R U P
H3B2 H 0.1281 0.1084 0.2187 0.741 Uiso 0.587(10) 1 calc R U P
H3B3 H 0.1232 0.0839 0.2115 0.741 Uiso 0.587(10) 1 calc R U P
C68B C -0.0718(9) 0.0524(4) 0.2017(9) 0.65(8) Uiso 0.460(10) 1 d D U P
H6B1 H -0.0662 0.0405 0.2106 0.971 Uiso 0.460(10) 1 calc R U P
H6B2 H -0.0696 0.0490 0.1863 0.971 Uiso 0.460(10) 1 calc R U P
H6B3 H -0.0874 0.0543 0.2045 0.971 Uiso 0.460(10) 1 calc R U P
C78A C 0.1204(9) 0.0950(8) 0.2833(7) 0.42(5) Uiso 0.458(14) 1 d D U P
H7A1 H 0.1204 0.0909 0.2680 0.633 Uiso 0.458(14) 1 calc R U P
H7A2 H 0.1264 0.0831 0.2920 0.633 Uiso 0.458(14) 1 calc R U P
H7A3 H 0.1294 0.1081 0.2853 0.633 Uiso 0.458(14) 1 calc R U P
C38A C 0.0806(9) 0.0537(4) 0.1848(9) 0.41(5) Uiso 0.413(10) 1 d D U P
H3A1 H 0.0760 0.0411 0.1932 0.611 Uiso 0.413(10) 1 calc R U P
H3A2 H 0.0965 0.0541 0.1840 0.611 Uiso 0.413(10) 1 calc R U P
H3A3 H 0.0745 0.0528 0.1701 0.611 Uiso 0.413(10) 1 calc R U P
C58 C -0.0302(4) 0.1241(6) 0.3676(4) 0.41(2) Uani 1 1 d D U .
H58A H -0.0450 0.1254 0.3733 0.620 Uiso 1 1 calc R U .
H58B H -0.0230 0.1383 0.3682 0.620 Uiso 1 1 calc R U .
H58C H -0.0220 0.1136 0.3764 0.620 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O63A C68A H6A1 109.5 . .
O63A C68A H6A2 109.5 . .
H6A1 C68A H6A2 109.5 . .
O63A C68A H6A3 109.5 . .
H6A1 C68A H6A3 109.5 . .
H6A2 C68A H6A3 109.5 . .
O71 Zn1 O1 112.9(4) . .
O71 Zn1 O31 114.9(5) . .
O1 Zn1 O31 109.1(3) . .
O71 Zn1 O21 106.8(3) . .
O1 Zn1 O21 110.6(2) . .
O31 Zn1 O21 101.9(3) . .
O72 Zn2 O51 124.3(5) . .
O72 Zn2 O1 110.9(4) . .
O51 Zn2 O1 108.1(3) . .
O72 Zn2 O12 102.7(4) . .
O51 Zn2 O12 99.8(3) . .
O1 Zn2 O12 109.6(2) . .
O52 Zn3 O22 110.7(3) . .
O52 Zn3 O1 113.3(3) . .
O22 Zn3 O1 112.7(2) . .
O52 Zn3 O61 103.0(4) . .
O22 Zn3 O61 105.8(3) . .
O1 Zn3 O61 110.7(2) . .
O52 Zn3 Zn4 123.2(2) . .
O22 Zn3 Zn4 124.5(2) . .
O1 Zn3 Zn4 35.30(13) . .
O61 Zn3 Zn4 75.37(19) . .
O11 Zn4 O32 106.2(3) . .
O11 Zn4 O62 102.5(3) . .
O32 Zn4 O62 107.5(4) . .
O11 Zn4 O1 114.3(2) . .
O32 Zn4 O1 113.6(2) . .
O62 Zn4 O1 111.9(2) . .
O11 Zn4 Zn3 126.9(2) . .
O32 Zn4 Zn3 124.9(2) . .
O62 Zn4 Zn3 76.7(2) . .
O1 Zn4 Zn3 35.30(12) . .
Zn4 O1 Zn3 109.4(2) . .
Zn4 O1 Zn1 108.9(2) . .
Zn3 O1 Zn1 110.10(17) . .
Zn4 O1 Zn2 108.61(17) . .
Zn3 O1 Zn2 109.7(2) . .
Zn1 O1 Zn2 110.1(2) . .
C71 O72 Zn2 128.7(8) . .
C71 O71 Zn1 127.7(8) . .
C61 O61 Zn3 131.1(6) . .
C61 O62 Zn4 131.4(7) . .
C51 O52 Zn3 127.5(7) . .
C51 O51 Zn2 133.8(7) . .
C11 O11 Zn4 130.6(5) . .
C11 O12 Zn2 134.0(5) . .
C21 O22 Zn3 130.0(5) . .
C21 O21 Zn1 129.6(5) . .
C31 O31 Zn1 133.1(7) . .
C31 O32 Zn4 129.5(7) . .
O71 C71 O72 127.5(11) . .
O71 C71 C72 120.7(12) . .
O72 C71 C72 110.1(13) . .
C77B C72 C73B 110.2(19) . .
C77B C72 C77A 45.2(16) . .
C73B C72 C77A 93.5(15) . .
C77B C72 C73A 98.0(17) . .
C73B C72 C73A 48.6(10) . .
C77A C72 C73A 119(2) . .
C77B C72 C71 124.0(15) . .
C73B C72 C71 125.3(14) . .
C77A C72 C71 128(2) . .
C73A C72 C71 112.8(19) . .
C76B C75 C74B 108.1(18) . .
C76B C75 C76A 49.4(17) . .
C74B C75 C76A 96.9(18) . .
C76B C75 C74A 93.2(17) . .
C74B C75 C74A 49.4(17) . .
C76A C75 C74A 123(2) . .
C76B C75 C85 127.1(14) . .
C74B C75 C85 124.8(14) . .
C76A C75 C85 117.2(18) . .
C74A C75 C85 120.2(19) . .
C86 C85 C84 117.4(10) . .
C86 C85 C75 122.4(10) . .
C84 C85 C75 120.1(9) . .
C81 C86 C85 123.6(10) 40_445 .
C81 C86 H86 118.2 40_445 .
C85 C86 H86 118.2 . .
C83 C84 C85 121.5(10) . .
C83 C84 H84 119.3 . .
C85 C84 H84 119.3 . .
C82 C83 C84 117.9(10) 40_445 .
C82 C83 C65 120.7(9) 40_445 30_445
C84 C83 C65 121.3(9) . 30_445
C64B C65 C66B 117.7(17) . .
C64B C65 C66A 92.1(14) . .
C66B C65 C66A 56.5(14) . .
C64B C65 C64A 53.1(14) . .
C66B C65 C64A 95.4(14) . .
C66A C65 C64A 120.6(16) . .
C64B C65 C83 122.4(13) . 36_454
C66B C65 C83 119.8(13) . 36_454
C66A C65 C83 117.9(13) . 36_454
C64A C65 C83 121.4(13) . 36_454
C63B C62 C67B 113.0(15) . .
C63B C62 C63A 54.6(8) . .
C67B C62 C63A 90.0(13) . .
C63B C62 C67A 93.0(11) . .
C67B C62 C67A 54.5(13) . .
C63A C62 C67A 119.8(15) . .
C63B C62 C61 126.4(12) . .
C67B C62 C61 120.6(13) . .
C63A C62 C61 121.2(13) . .
C67A C62 C61 118.7(12) . .
O61 C61 O62 124.9(9) . .
O61 C61 C62 117.6(9) . .
O62 C61 C62 117.5(9) . .
O51 C51 O52 125.0(9) . .
O51 C51 C52 119.1(10) . .
O52 C51 C52 115.9(10) . .
C57 C52 C53 114.8(12) . .
C57 C52 C51 121.2(12) . .
C53 C52 C51 123.9(12) . .
C52 C57 C56 123.5(16) . .
C52 C57 H57 118.2 . .
C56 C57 H57 118.2 . .
C55 C56 C57 121.8(16) . .
C55 C56 H56 119.1 . .
C57 C56 H56 119.1 . .
C54 C55 C56 113.1(13) . .
C54 C55 C81 124.8(12) . .
C56 C55 C81 122.0(12) . .
C55 C54 C53 128.7(13) . .
C55 C54 H54 115.7 . .
C53 C54 H54 115.7 . .
C52 C53 C54 116.2(13) . .
C52 C53 O53 116.6(12) . .
C54 C53 O53 127.2(13) . .
C86 C81 C82 115.8(9) 15_455 .
C86 C81 C55 122.2(9) 15_455 .
C82 C81 C55 122.0(9) . .
C83 C82 C81 123.4(10) 15_455 .
C83 C82 H82 118.3 15_455 .
C81 C82 H82 118.3 . .
O12 C11 O11 122.9(6) . .
O12 C11 C12 120.5(9) . .
O11 C11 C12 116.6(8) . .
C13 C12 C17 114.8(7) . .
C13 C12 C11 123.2(9) . .
C17 C12 C11 122.0(9) . .
C12 C13 C14 123.2(11) . .
C12 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C15 C14 C13 121.6(11) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 116.5(8) . .
C14 C15 C15 121.6(6) . 26_454
C16 C15 C15 121.6(6) . 26_454
C15 C16 C17 119.8(11) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C12 C17 C16 123.1(10) . .
C12 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
O21 C21 O22 126.7(7) . .
O21 C21 C22 117.0(9) . .
O22 C21 C22 116.1(8) . .
C24B C22 C24A 32(2) . .
C24B C22 C23A 100(2) . .
C24A C22 C23A 118(2) . .
C24B C22 C21 123(2) . .
C24A C22 C21 120(2) . .
C23A C22 C21 120.9(11) . .
C24B C22 C23B 115(2) . .
C24A C22 C23B 101(2) . .
C23A C22 C23B 59.1(13) . .
C21 C22 C23B 120.0(11) . .
C41 C42 C41 121.7(11) . 9
C41 C42 H42 119.2 . .
C41 C42 H42 119.2 9 .
C42 C41 C42 118.1(11) . 5
C42 C41 C35 121.3(10) . .
C42 C41 C35 120.5(10) 5 .
C34A C35 C34B 54.4(15) . .
C34A C35 C36B 89.9(15) . .
C34B C35 C36B 118.7(15) . .
C34A C35 C41 127.6(16) . .
C34B C35 C41 118.4(14) . .
C36B C35 C41 122.8(13) . .
C34A C35 C36A 116.9(18) . .
C34B C35 C36A 91.9(13) . .
C36B C35 C36A 59.1(14) . .
C41 C35 C36A 115.0(13) . .
C33B C32 C33A 56.9(8) . .
C33B C32 C37B 119.5(14) . .
C33A C32 C37B 89.1(11) . .
C33B C32 C31 125.0(12) . .
C33A C32 C31 123.3(13) . .
C37B C32 C31 115.4(12) . .
C33B C32 C37A 90.8(12) . .
C33A C32 C37A 117.0(17) . .
C37B C32 C37A 59.8(14) . .
C31 C32 C37A 119.5(13) . .
O32 C31 O31 124.7(9) . .
O32 C31 C32 116.8(9) . .
O31 C31 C32 118.2(9) . .
C23A C23B C25B 115(3) 28_445 .
C23A C23B C22 119(2) 28_445 .
C25B C23B C22 126(2) . .
C23A C23B C23B 50.0(13) 28_445 28_445
C25B C23B C23B 118(2) . 28_445
C22 C23B C23B 90.4(16) . 28_445
C23B C23A C25A 120(3) 28_445 .
C23B C23A C22 117(2) 28_445 .
C25A C23A C22 121.8(18) . .
C26A C25A C23A 125(3) . .
C26A C25A H25A 117.6 . .
C23A C25A H25A 117.6 . .
C25A C26A C26B 116(3) . 28_445
C25A C26A H26A 122.2 . .
C26B C26A H26A 122.2 28_445 .
C25B C26B C26A 121(4) . 28_445
C25B C26B H26B 119.6 . .
C26A C26B H26B 119.6 28_445 .
C26B C25B C23B 122(4) . .
C26B C25B H25B 118.8 . .
C23B C25B H25B 118.8 . .
C22 C24B C24A 126(5) . 28_445
C22 C24B C24B 114(3) . 28_445
C24A C24B C24B 28(2) 28_445 28_445
C22 C24B H24B 116.8 . .
C24A C24B H24B 116.8 28_445 .
C24B C24B H24B 121.3 28_445 .
C22 C24A C24B 121(4) . 28_445
C22 C24A C24A 109(2) . 28_445
C24B C24A C24A 26(3) 28_445 28_445
C22 C24A H24A 119.5 . .
C24B C24A H24A 119.5 28_445 .
C24A C24A H24A 125.4 28_445 .
C53 O53 C58 115.8(15) . .
C32 C37B C36B 120.5(18) . .
C32 C37B H37B 119.8 . .
C36B C37B H37B 119.8 . .
C35 C34B C33B 123.8(17) . .
C35 C34B H34B 118.1 . .
C33B C34B H34B 118.1 . .
C34A C33A O33A 119.0(19) . .
C34A C33A C32 120(2) . .
O33A C33A C32 121(2) . .
C35 C36B C37B 119.2(18) . .
C35 C36B H36B 120.4 . .
C37B C36B H36B 120.4 . .
C35 C34A C33A 125(2) . .
C35 C34A H34A 117.7 . .
C33A C34A H34A 117.7 . .
C32 C33B O33B 117.4(18) . .
C32 C33B C34B 118.0(16) . .
O33B C33B C34B 124.6(16) . .
C36A C37A C32 122(2) . .
C36A C37A H37A 119.2 . .
C32 C37A H37A 119.2 . .
C37A C36A C35 119(2) . .
C37A C36A H36A 120.3 . .
C35 C36A H36A 120.3 . .
C33B O33B C38B 118(2) . .
C33A O33A C38A 124(3) . .
C66A C67A C62 118.0(18) . .
C66A C67A H67A 121.0 . .
C62 C67A H67A 121.0 . .
C67A C66A C65 122.1(19) . .
C67A C66A H66A 119.0 . .
C65 C66A H66A 119.0 . .
C62 C67B C66B 127(2) . .
C62 C67B H67B 116.3 . .
C66B C67B H67B 116.3 . .
C63A C64A C65 117.6(19) . .
C63A C64A H64A 121.2 . .
C65 C64A H64A 121.2 . .
O63B C63B C62 115.7(19) . .
O63B C63B C64B 122.7(17) . .
C62 C63B C64B 121.5(18) . .
C65 C66B C67B 116(2) . .
C65 C66B H66B 121.9 . .
C67B C66B H66B 121.9 . .
C65 C64B C63B 124.0(19) . .
C65 C64B H64B 118.0 . .
C63B C64B H64B 118.0 . .
O63A C63A C64A 122.0(18) . .
O63A C63A C62 116(2) . .
C64A C63A C62 121.9(18) . .
C63B O63B C68B 123(2) . .
C63A O63A C68A 121(2) . .
C76A C77A C72 126(3) . .
C76A C77A H77A 116.9 . .
C72 C77A H77A 116.9 . .
C77A C76A C75 114(3) . .
C77A C76A H76A 123.0 . .
C75 C76A H76A 123.0 . .
C75 C74A C73A 121(3) . .
C75 C74A H74A 119.5 . .
C73A C74A H74A 119.5 . .
O73A C73A C72 122(3) . .
O73A C73A C74A 120(2) . .
C72 C73A C74A 117(3) . .
O73A C73A O73B 82(2) . .
C72 C73A O73B 84.1(14) . .
C74A C73A O73B 104.3(17) . .
C73A O73A C78A 123(3) . .
C75 C74B C73B 123(2) . .
C75 C74B H74B 118.4 . .
C73B C74B H74B 118.4 . .
C77B C76B C75 129(2) . .
C77B C76B H76B 115.3 . .
C75 C76B H76B 115.3 . .
C72 C73B C74B 126(2) . .
C72 C73B O73B 119(2) . .
C74B C73B O73B 115(2) . .
C73B O73B C78B 132(3) . .
C73B O73B C73A 34.7(15) . .
C78B O73B C73A 134(3) . .
C76B C77B C72 123(2) . .
C76B C77B H77B 118.6 . .
C72 C77B H77B 118.6 . .
O73B C78B H7B1 109.5 . .
O73B C78B H7B2 109.5 . .
H7B1 C78B H7B2 109.5 . .
O73B C78B H7B3 109.5 . .
H7B1 C78B H7B3 109.5 . .
H7B2 C78B H7B3 109.5 . .
O33B C38B H3B1 109.5 . .
O33B C38B H3B2 109.5 . .
H3B1 C38B H3B2 109.5 . .
O33B C38B H3B3 109.5 . .
H3B1 C38B H3B3 109.5 . .
H3B2 C38B H3B3 109.5 . .
O63B C68B H6B1 109.5 . .
O63B C68B H6B2 109.5 . .
H6B1 C68B H6B2 109.5 . .
O63B C68B H6B3 109.5 . .
H6B1 C68B H6B3 109.5 . .
H6B2 C68B H6B3 109.5 . .
O73A C78A H7A1 109.5 . .
O73A C78A H7A2 109.5 . .
H7A1 C78A H7A2 109.5 . .
O73A C78A H7A3 109.5 . .
H7A1 C78A H7A3 109.5 . .
H7A2 C78A H7A3 109.5 . .
O33A C38A H3A1 109.5 . .
O33A C38A H3A2 109.5 . .
H3A1 C38A H3A2 109.5 . .
O33A C38A H3A3 109.5 . .
H3A1 C38A H3A3 109.5 . .
H3A2 C38A H3A3 109.5 . .
O53 C58 H58A 109.5 . .
O53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C68A O63A 1.44(2) .
C68A H6A1 0.9600 .
C68A H6A2 0.9600 .
C68A H6A3 0.9600 .
Zn1 O71 1.907(8) .
Zn1 O1 1.945(4) .
Zn1 O31 1.952(7) .
Zn1 O21 1.981(5) .
Zn2 O72 1.890(9) .
Zn2 O51 1.945(7) .
Zn2 O1 1.955(4) .
Zn2 O12 2.002(5) .
Zn3 O52 1.908(7) .
Zn3 O22 1.913(5) .
Zn3 O1 1.936(4) .
Zn3 O61 1.972(6) .
Zn3 Zn4 3.1593(12) .
Zn4 O11 1.924(5) .
Zn4 O32 1.926(6) .
Zn4 O62 1.932(7) .
Zn4 O1 1.935(4) .
O72 C71 1.385(18) .
O71 C71 1.243(17) .
O61 C61 1.253(12) .
O62 C61 1.253(11) .
O52 C51 1.323(12) .
O51 C51 1.229(12) .
O11 C11 1.291(11) .
O12 C11 1.241(10) .
O22 C21 1.288(11) .
O21 C21 1.268(11) .
O31 C31 1.276(12) .
O32 C31 1.237(11) .
C71 C72 1.490(17) .
C72 C77B 1.282(18) .
C72 C73B 1.304(17) .
C72 C77A 1.40(2) .
C72 C73A 1.41(2) .
C75 C76B 1.294(17) .
C75 C74B 1.306(17) .
C75 C76A 1.40(2) .
C75 C74A 1.42(2) .
C75 C85 1.477(16) .
C85 C86 1.388(14) .
C85 C84 1.404(15) .
C86 C81 1.363(14) 40_445
C86 H86 0.9300 .
C84 C83 1.371(15) .
C84 H84 0.9300 .
C83 C82 1.372(15) 40_445
C83 C65 1.489(15) 30_445
C65 C64B 1.333(17) .
C65 C66B 1.352(18) .
C65 C66A 1.400(17) .
C65 C64A 1.417(17) .
C65 C83 1.489(15) 36_454
C62 C63B 1.344(16) .
C62 C67B 1.355(17) .
C62 C63A 1.413(17) .
C62 C67A 1.422(17) .
C62 C61 1.467(14) .
C51 C52 1.490(14) .
C52 C57 1.343(14) .
C52 C53 1.355(14) .
C57 C56 1.356(14) .
C57 H57 0.9300 .
C56 C55 1.311(15) .
C56 H56 0.9300 .
C55 C54 1.283(14) .
C55 C81 1.474(15) .
C54 C53 1.362(14) .
C54 H54 0.9300 .
C53 O53 1.424(16) .
C81 C86 1.363(14) 15_455
C81 C82 1.412(14) .
C82 C83 1.372(15) 15_455
C82 H82 0.9300 .
C11 C12 1.444(9) .
C12 C13 1.330(14) .
C12 C17 1.348(14) .
C13 C14 1.389(13) .
C13 H13 0.9300 .
C14 C15 1.344(16) .
C14 H14 0.9300 .
C15 C16 1.351(15) .
C15 C15 1.494(14) 26_454
C16 C17 1.408(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.503(10) .
C22 C24B 1.28(4) .
C22 C24A 1.30(4) .
C22 C23A 1.49(3) .
C22 C23B 1.51(3) .
C42 C41 1.396(15) .
C42 C41 1.407(15) 9
C42 H42 0.9300 .
C41 C42 1.407(15) 5
C41 C35 1.474(15) .
C35 C34A 1.328(18) .
C35 C34B 1.371(16) .
C35 C36B 1.383(17) .
C35 C36A 1.433(18) .
C32 C33B 1.385(16) .
C32 C33A 1.378(18) .
C32 C37B 1.410(17) .
C32 C31 1.473(13) .
C32 C37A 1.409(18) .
C23B C23A 1.38(2) 28_445
C23B C25B 1.50(4) .
C23B C23B 1.92(4) 28_445
C23A C23B 1.38(2) 28_445
C23A C25A 1.45(4) .
C25A C26A 1.31(4) .
C25A H25A 0.9300 .
C26A C26B 1.47(5) 28_445
C26A H26A 0.9300 .
C26B C25B 1.34(5) .
C26B C26A 1.47(5) 28_445
C26B H26B 0.9300 .
C25B H25B 0.9300 .
C24B C24A 1.36(2) 28_445
C24B C24B 1.48(9) 28_445
C24B H24B 0.9300 .
C24A C24B 1.36(2) 28_445
C24A C24A 1.59(8) 28_445
C24A H24A 0.9300 .
O53 C58 1.47(2) .
C37B C36B 1.425(17) .
C37B H37B 0.9300 .
C34B C33B 1.399(16) .
C34B H34B 0.9300 .
C33A C34A 1.363(19) .
C33A O33A 1.35(2) .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B O33B 1.38(2) .
C37A C36A 1.372(19) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
O33B C38B 1.48(2) .
O33A C38A 1.46(2) .
C67A C66A 1.392(17) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.381(18) .
C67B H67B 0.9300 .
C64A C63A 1.402(18) .
C64A H64A 0.9300 .
C63B O63B 1.32(2) .
C63B C64B 1.357(18) .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A O63A 1.39(2) .
O63B C68B 1.45(3) .
C77A C76A 1.39(2) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.42(2) .
C74A H74A 0.9300 .
C73A O73A 1.36(2) .
C73A O73B 1.91(4) .
O73A C78A 1.45(2) .
C74B C73B 1.308(18) .
C74B H74B 0.9300 .
C76B C77B 1.277(18) .
C76B H76B 0.9300 .
C73B O73B 1.31(2) .
O73B C78B 1.43(2) .
C77B H77B 0.9300 .
C78B H7B1 0.9600 .
C78B H7B2 0.9600 .
C78B H7B3 0.9600 .
C38B H3B1 0.9600 .
C38B H3B2 0.9600 .
C38B H3B3 0.9600 .
C68B H6B1 0.9600 .
C68B H6B2 0.9600 .
C68B H6B3 0.9600 .
C78A H7A1 0.9600 .
C78A H7A2 0.9600 .
C78A H7A3 0.9600 .
C38A H3A1 0.9600 .
C38A H3A2 0.9600 .
C38A H3A3 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
