#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121238.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_4121238
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            'C51 H34 O17 Zn4'
_chemical_formula_weight         1180.26
_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                   60.3052(11)
_cell_length_b                   60.3052(11)
_cell_length_c                   60.3052(11)
_cell_measurement_reflns_used    224024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      6.57
_cell_volume                     219313(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            332821
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_min         6.565
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.429
_exptl_crystal_description       block
_exptl_crystal_F_000             28608
_exptl_crystal_size_max          0.932
_exptl_crystal_size_mid          0.873
_exptl_crystal_size_min          0.561
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         35614
_refine_ls_number_restraints     1707
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1063
_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)+(0.1941P)²+160.9972P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3041
_refine_ls_wR_factor_ref         0.3269
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                22103
_reflns_number_total             35614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_5.cif
_cod_data_source_block           MUF-7e
_cod_original_cell_volume        219313(12)
_cod_database_code               4121238
#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   0.536
_shelx_estimated_absorpt_t_max   0.674
_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 -0.0989(9) 0.0973(8) 0.2390(6) 0.50(5) Uiso 0.634(11) 1 d D U P
H6A1 H -0.0983 0.0933 0.2544 0.750 Uiso 0.634(11) 1 calc R U P
H6A2 H -0.1054 0.0854 0.2306 0.750 Uiso 0.634(11) 1 calc R U P
H6A3 H -0.1076 0.1105 0.2372 0.750 Uiso 0.634(11) 1 calc R U P
Zn1 Zn 0.03744(2) 0.08948(2) 0.25846(2) 0.0636(3) Uani 1 1 d . U .
Zn2 Zn 0.00940(2) 0.12437(2) 0.28719(2) 0.0704(3) Uani 1 1 d . U .
Zn3 Zn -0.01525(2) 0.08728(2) 0.25940(2) 0.0649(3) Uani 1 1 d . U .
Zn4 Zn 0.00887(2) 0.12666(2) 0.23482(2) 0.0670(3) Uani 1 1 d . U .
O1 O 0.01015(9) 0.10679(7) 0.25991(9) 0.0549(11) Uani 1 1 d . U .
O72 O 0.0369(2) 0.12275(19) 0.3016(2) 0.174(4) Uani 1 1 d . U .
O71 O 0.0565(2) 0.09394(17) 0.2830(2) 0.154(4) Uani 1 1 d . U .
O61 O -0.03416(14) 0.09335(13) 0.23405(15) 0.109(2) Uani 1 1 d . U .
O62 O -0.01802(15) 0.12244(15) 0.21755(16) 0.116(3) Uani 1 1 d . U .
O52 O -0.03477(15) 0.09068(15) 0.28381(16) 0.119(3) Uani 1 1 d . U .
O51 O -0.01948(16) 0.12083(14) 0.30052(19) 0.132(3) Uani 1 1 d . U .
O11 O 0.00754(15) 0.15752(10) 0.24226(14) 0.105(2) Uani 1 1 d . U .
O12 O 0.00733(14) 0.15623(9) 0.27968(13) 0.092(2) Uani 1 1 d . U .
O22 O -0.00702(13) 0.05685(9) 0.25614(15) 0.101(2) Uani 1 1 d . U .
O21 O 0.03090(13) 0.05750(10) 0.25625(14) 0.097(2) Uani 1 1 d . U .
O31 O 0.05247(16) 0.09549(14) 0.23050(16) 0.120(3) Uani 1 1 d . U .
O32 O 0.03340(15) 0.12423(14) 0.21507(15) 0.114(3) Uani 1 1 d . U .
C71 C 0.0558(4) 0.1097(3) 0.2956(4) 0.187(7) Uani 1 1 d . U .
C72 C 0.0706(3) 0.1105(2) 0.3164(3) 0.187(7) Uani 1 1 d D U .
C75 C 0.1041(3) 0.1147(2) 0.3484(3) 0.179(7) Uani 1 1 d D U .
C85 C 0.1229(3) 0.1179(3) 0.3643(3) 0.188(8) Uani 1 1 d . U .
C86 C 0.1226(3) 0.1357(3) 0.3794(3) 0.175(8) Uani 1 1 d . U .
H86 H 0.1108 0.1456 0.3792 0.209 Uiso 1 1 calc R U .
C84 C 0.1390(3) 0.1020(3) 0.3665(3) 0.181(9) Uani 1 1 d . U .
H84 H 0.1392 0.0903 0.3565 0.218 Uiso 1 1 calc R U .
C83 C 0.1547(3) 0.1025(3) 0.3828(3) 0.177(9) Uani 1 1 d . U .
C65 C -0.0855(2) 0.1149(2) 0.1718(2) 0.150(6) Uani 1 1 d D U .
C62 C -0.0512(2) 0.1100(2) 0.2029(2) 0.127(5) Uani 1 1 d D U .
C61 C -0.0332(2) 0.1083(2) 0.2196(2) 0.110(4) Uani 1 1 d . U .
C51 C -0.0346(2) 0.1068(2) 0.2982(3) 0.122(5) Uani 1 1 d . U .
C52 C -0.0540(2) 0.1068(2) 0.3145(3) 0.148(6) Uani 1 1 d D U .
C57 C -0.0737(3) 0.1001(4) 0.3086(4) 0.226(10) Uani 1 1 d D U .
H57 H -0.0750 0.0935 0.2948 0.271 Uiso 1 1 calc R U .
C56 C -0.0920(3) 0.1019(4) 0.3207(3) 0.227(10) Uani 1 1 d D U .
H56 H -0.1054 0.0974 0.3146 0.272 Uiso 1 1 calc R U .
C55 C -0.0919(3) 0.1097(3) 0.3408(3) 0.170(7) Uani 1 1 d D U .
C54 C -0.0725(3) 0.1168(4) 0.3463(4) 0.234(11) Uani 1 1 d D U .
H54 H -0.0715 0.1245 0.3596 0.280 Uiso 1 1 calc R U .
C53 C -0.0535(3) 0.1142(2) 0.3349(3) 0.220(9) Uani 1 1 d D U .
C81 C -0.1112(3) 0.1106(3) 0.3554(3) 0.165(8) Uani 1 1 d . U .
C82 C -0.1283(3) 0.0951(3) 0.3534(3) 0.174(9) Uani 1 1 d . U .
H82 H -0.1271 0.0841 0.3426 0.208 Uiso 1 1 calc R U .
C11 C 0.00652(18) 0.16674(13) 0.2616(2) 0.082(3) Uani 1 1 d . U .
C12 C 0.0057(2) 0.19159(14) 0.2623(2) 0.102(3) Uani 1 1 d . U .
C13 C 0.0060(4) 0.20319(19) 0.2432(3) 0.177(7) Uani 1 1 d . U .
H13 H 0.0074 0.1957 0.2298 0.212 Uiso 1 1 calc R U .
C14 C 0.0042(4) 0.22640(19) 0.2431(3) 0.181(8) Uani 1 1 d . U .
H14 H 0.0051 0.2342 0.2298 0.218 Uiso 1 1 calc R U .
C15 C 0.0010(3) 0.23772(16) 0.2629(2) 0.123(4) Uani 1 1 d . U .
C16 C 0.0021(3) 0.22528(17) 0.2810(3) 0.155(7) Uani 1 1 d . U .
H16 H 0.0021 0.2323 0.2948 0.186 Uiso 1 1 calc R U .
C17 C 0.0033(3) 0.20288(18) 0.2804(2) 0.144(6) Uani 1 1 d . U .
H17 H 0.0024 0.1952 0.2937 0.173 Uiso 1 1 calc R U .
C21 C 0.01223(19) 0.04770(13) 0.25511(18) 0.081(2) Uani 1 1 d . U .
C22 C 0.01249(19) 0.02299(13) 0.25238(19) 0.085(3) Uani 1 1 d . U .
C42 C 0.1064(3) 0.1379(3) 0.1268(3) 0.160(7) Uani 1 1 d . U .
H42 H 0.0950 0.1480 0.1294 0.191 Uiso 1 1 calc R U .
C41 C 0.1091(3) 0.1199(3) 0.1411(3) 0.163(7) Uani 1 1 d . U .
C35 C 0.0934(3) 0.1164(2) 0.1600(2) 0.152(6) Uani 1 1 d D U .
C32 C 0.0650(2) 0.1116(2) 0.1963(2) 0.128(5) Uani 1 1 d D U .
C31 C 0.0490(2) 0.1099(2) 0.2155(2) 0.110(4) Uani 1 1 d . U .
C23 C 0.0322(2) 0.01165(16) 0.2516(2) 0.108(4) Uani 1 1 d . U .
H23 H 0.0455 0.0192 0.2531 0.130 Uiso 1 1 calc R U .
C24 C -0.0075(2) 0.01176(16) 0.2507(3) 0.125(5) Uani 1 1 d . U .
H24 H -0.0208 0.0195 0.2506 0.150 Uiso 1 1 calc R U .
O53 O -0.0319(4) 0.1188(4) 0.3438(4) 0.303(11) Uani 1 1 d . U .
C58 C -0.0313(8) 0.1303(8) 0.3707(6) 0.43(3) Uani 1 1 d . U .
H58A H -0.0164 0.1346 0.3743 0.643 Uiso 1 1 calc R U .
H58B H -0.0363 0.1194 0.3812 0.643 Uiso 1 1 calc R U .
H58C H -0.0408 0.1430 0.3712 0.643 Uiso 1 1 calc R U .
C37B C 0.0560(4) 0.1175(4) 0.1754(3) 0.145(8) Uani 0.648(11) 1 d D U P
H37B H 0.0408 0.1198 0.1738 0.174 Uiso 0.648(11) 1 calc R U P
C34B C 0.1024(4) 0.1097(4) 0.1802(3) 0.148(8) Uani 0.648(11) 1 d D U P
H34B H 0.1174 0.1066 0.1816 0.178 Uiso 0.648(11) 1 calc R U P
C33A C 0.0775(3) 0.0952(5) 0.1886(4) 0.140(9) Uani 0.352(11) 1 d D U P
C36B C 0.0704(3) 0.1200(4) 0.1567(4) 0.154(8) Uani 0.648(11) 1 d D U P
H36B H 0.0649 0.1238 0.1428 0.184 Uiso 0.648(11) 1 calc R U P
C34A C 0.0907(6) 0.0981(5) 0.1713(5) 0.144(9) Uani 0.352(11) 1 d D U P
H34A H 0.0990 0.0859 0.1668 0.173 Uiso 0.352(11) 1 calc R U P
C33B C 0.0878(3) 0.1077(2) 0.1989(4) 0.144(7) Uani 0.648(11) 1 d D U P
C37A C 0.0671(5) 0.1308(5) 0.1854(5) 0.140(9) Uani 0.352(11) 1 d D U P
H37A H 0.0588 0.1429 0.1900 0.168 Uiso 0.352(11) 1 calc R U P
C36A C 0.0808(5) 0.1329(6) 0.1681(5) 0.143(9) Uani 0.352(11) 1 d D U P
H36A H 0.0817 0.1467 0.1613 0.172 Uiso 0.352(11) 1 calc R U P
O33B O 0.0959(5) 0.1006(4) 0.2184(5) 0.253(12) Uiso 0.648(11) 1 d D U P
O33A O 0.0766(7) 0.0755(7) 0.1992(7) 0.240(19) Uiso 0.352(11) 1 d D U P
C67A C -0.0458(4) 0.1162(4) 0.1811(3) 0.150(8) Uani 0.634(11) 1 d D U P
H67A H -0.0312 0.1188 0.1768 0.180 Uiso 0.634(11) 1 calc R U P
C66A C -0.0633(3) 0.1183(4) 0.1659(4) 0.151(8) Uani 0.634(11) 1 d D U P
H66A H -0.0601 0.1221 0.1514 0.181 Uiso 0.634(11) 1 calc R U P
C67B C -0.0571(5) 0.1302(5) 0.1937(5) 0.143(8) Uani 0.366(11) 1 d D U P
H67B H -0.0491 0.1426 0.1982 0.172 Uiso 0.366(11) 1 calc R U P
C64A C -0.0907(4) 0.1087(4) 0.1936(3) 0.153(8) Uani 0.634(11) 1 d D U P
H64A H -0.1052 0.1060 0.1978 0.184 Uiso 0.634(11) 1 calc R U P
C63B C -0.0630(4) 0.0914(5) 0.1961(4) 0.141(8) Uani 0.366(11) 1 d D U P
C66B C -0.0739(5) 0.1334(6) 0.1783(5) 0.152(9) Uani 0.366(11) 1 d D U P
H66B H -0.0772 0.1474 0.1728 0.183 Uiso 0.366(11) 1 calc R U P
C64B C -0.0800(5) 0.0946(5) 0.1810(5) 0.146(9) Uani 0.366(11) 1 d D U P
H64B H -0.0883 0.0823 0.1768 0.175 Uiso 0.366(11) 1 calc R U P
C63A C -0.0734(3) 0.1067(3) 0.2089(4) 0.152(7) Uani 0.634(11) 1 d D U P
O63B O -0.0574(6) 0.0715(7) 0.2041(6) 0.219(16) Uiso 0.366(11) 1 d D U P
O63A O -0.0763(7) 0.1014(6) 0.2308(5) 0.332(18) Uiso 0.634(11) 1 d D U P
C77A C 0.0658(5) 0.1183(4) 0.3378(4) 0.193(9) Uani 0.668(14) 1 d D U P
H77A H 0.0514 0.1224 0.3412 0.231 Uiso 0.668(14) 1 calc R U P
C76A C 0.0821(4) 0.1201(4) 0.3539(5) 0.194(9) Uani 0.668(14) 1 d D U P
H76A H 0.0786 0.1248 0.3682 0.233 Uiso 0.668(14) 1 calc R U P
C74A C 0.1090(5) 0.1067(4) 0.3271(4) 0.182(9) Uani 0.668(14) 1 d D U P
H74A H 0.1235 0.1025 0.3237 0.218 Uiso 0.668(14) 1 calc R U P
C73A C 0.0924(3) 0.1049(3) 0.3107(4) 0.192(8) Uani 0.668(14) 1 d D U P
O73A O 0.0989(6) 0.0978(5) 0.2907(5) 0.310(16) Uiso 0.668(14) 1 d D U P
C74B C 0.0972(6) 0.0960(6) 0.3406(7) 0.180(10) Uani 0.332(14) 1 d D U P
H74B H 0.1036 0.0830 0.3459 0.216 Uiso 0.332(14) 1 calc R U P
C76B C 0.0930(6) 0.1313(7) 0.3395(6) 0.176(10) Uani 0.332(14) 1 d D U P
H76B H 0.0967 0.1455 0.3442 0.211 Uiso 0.332(14) 1 calc R U P
C73B C 0.0816(5) 0.0944(7) 0.3257(5) 0.185(9) Uani 0.332(14) 1 d D U P
O73B O 0.0745(8) 0.0748(9) 0.3190(8) 0.27(2) Uiso 0.332(14) 1 d D U P
C77B C 0.0772(6) 0.1294(6) 0.3247(7) 0.176(10) Uani 0.332(14) 1 d D U P
H77B H 0.0704 0.1423 0.3198 0.211 Uiso 0.332(14) 1 calc R U P
C78B C 0.0838(14) 0.0536(7) 0.3252(14) 0.56(9) Uiso 0.332(14) 1 d D U P
H7B1 H 0.0765 0.0420 0.3171 0.834 Uiso 0.332(14) 1 calc R U P
H7B2 H 0.0818 0.0512 0.3408 0.834 Uiso 0.332(14) 1 calc R U P
H7B3 H 0.0994 0.0534 0.3218 0.834 Uiso 0.332(14) 1 calc R U P
C38B C 0.1205(6) 0.0985(6) 0.2222(6) 0.28(2) Uiso 0.648(11) 1 d D U P
H3B1 H 0.1232 0.0935 0.2371 0.415 Uiso 0.648(11) 1 calc R U P
H3B2 H 0.1275 0.1127 0.2201 0.415 Uiso 0.648(11) 1 calc R U P
H3B3 H 0.1266 0.0881 0.2119 0.415 Uiso 0.648(11) 1 calc R U P
C68B C -0.0691(10) 0.0515(5) 0.1974(10) 0.42(7) Uiso 0.366(11) 1 d D U P
H6B1 H -0.0635 0.0390 0.2055 0.637 Uiso 0.366(11) 1 calc R U P
H6B2 H -0.0670 0.0491 0.1818 0.637 Uiso 0.366(11) 1 calc R U P
H6B3 H -0.0847 0.0532 0.2005 0.637 Uiso 0.366(11) 1 calc R U P
C78A C 0.1206(8) 0.0924(7) 0.2835(6) 0.39(4) Uiso 0.668(14) 1 d D U P
H7A1 H 0.1200 0.0869 0.2686 0.581 Uiso 0.668(14) 1 calc R U P
H7A2 H 0.1268 0.0813 0.2931 0.581 Uiso 0.668(14) 1 calc R U P
H7A3 H 0.1297 0.1055 0.2839 0.581 Uiso 0.668(14) 1 calc R U P
C38A C 0.0888(12) 0.0560(6) 0.1922(11) 0.45(7) Uiso 0.352(11) 1 d D U P
H3A1 H 0.0853 0.0438 0.2019 0.674 Uiso 0.352(11) 1 calc R U P
H3A2 H 0.1044 0.0589 0.1927 0.674 Uiso 0.352(11) 1 calc R U P
H3A3 H 0.0846 0.0522 0.1773 0.674 Uiso 0.352(11) 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 O31 111.5(5) . .
O71 Zn1 O1 113.7(4) . .
O31 Zn1 O1 109.3(3) . .
O71 Zn1 O21 108.3(4) . .
O31 Zn1 O21 102.5(4) . .
O1 Zn1 O21 111.0(3) . .
O72 Zn2 O51 126.8(6) . .
O72 Zn2 O1 109.9(5) . .
O51 Zn2 O1 108.1(3) . .
O72 Zn2 O12 102.3(4) . .
O51 Zn2 O12 98.4(4) . .
O1 Zn2 O12 109.6(3) . .
O52 Zn3 O22 110.2(4) . .
O52 Zn3 O1 114.5(3) . .
O22 Zn3 O1 112.4(3) . .
O52 Zn3 O61 103.1(4) . .
O22 Zn3 O61 104.6(4) . .
O1 Zn3 O61 111.3(3) . .
O32 Zn4 O11 104.7(4) . .
O32 Zn4 O1 114.3(3) . .
O11 Zn4 O1 114.9(3) . .
O32 Zn4 O62 107.6(4) . .
O11 Zn4 O62 102.5(4) . .
O1 Zn4 O62 111.8(3) . .
Zn4 O1 Zn3 109.5(3) . .
Zn4 O1 Zn1 109.3(3) . .
Zn3 O1 Zn1 110.0(2) . .
Zn4 O1 Zn2 108.7(2) . .
Zn3 O1 Zn2 108.9(3) . .
Zn1 O1 Zn2 110.3(2) . .
C71 O72 Zn2 128.0(10) . .
C71 O71 Zn1 125.2(10) . .
C61 O61 Zn3 131.0(8) . .
C61 O62 Zn4 130.0(8) . .
C51 O52 Zn3 126.3(8) . .
C51 O51 Zn2 133.3(8) . .
C11 O11 Zn4 129.0(6) . .
C11 O12 Zn2 133.5(6) . .
C21 O22 Zn3 130.6(6) . .
C21 O21 Zn1 129.3(6) . .
C31 O31 Zn1 131.7(8) . .
C31 O32 Zn4 127.6(7) . .
O71 C71 O72 128.0(14) . .
O71 C71 C72 120.8(14) . .
O72 C71 C72 103.8(16) . .
C77B C72 C73B 109(3) . .
C77B C72 C77A 55(2) . .
C73B C72 C77A 87.7(17) . .
C77B C72 C73A 91.0(19) . .
C73B C72 C73A 56.5(12) . .
C77A C72 C73A 120.1(19) . .
C77B C72 C71 121(2) . .
C73B C72 C71 128(2) . .
C77A C72 C71 129.8(18) . .
C73A C72 C71 109.6(18) . .
C74B C75 C76B 111(3) . .
C74B C75 C76A 89(2) . .
C76B C75 C76A 56(2) . .
C74B C75 C74A 56(2) . .
C76B C75 C74A 89.8(19) . .
C76A C75 C74A 119.8(19) . .
C74B C75 C85 126(2) . .
C76B C75 C85 123(2) . .
C76A C75 C85 122.2(17) . .
C74A C75 C85 118.0(17) . .
C84 C85 C86 118.5(13) . .
C84 C85 C75 120.8(12) . .
C86 C85 C75 120.2(12) . .
C81 C86 C85 121.7(13) 40_445 .
C81 C86 H86 119.2 40_445 .
C85 C86 H86 119.2 . .
C83 C84 C85 123.1(13) . .
C83 C84 H84 118.4 . .
C85 C84 H84 118.4 . .
C84 C83 C82 116.5(12) . 40_445
C84 C83 C65 122.9(12) . 30_445
C82 C83 C65 120.4(11) 40_445 30_445
C66B C65 C64B 119(2) . .
C66B C65 C66A 57.8(16) . .
C64B C65 C66A 90.1(16) . .
C66B C65 C64A 93.4(17) . .
C64B C65 C64A 56.0(16) . .
C66A C65 C64A 119.1(16) . .
C66B C65 C83 118.6(18) . 36_454
C64B C65 C83 122.5(18) . 36_454
C66A C65 C83 118.6(15) . 36_454
C64A C65 C83 122.2(15) . 36_454
C67B C62 C63B 117(2) . .
C67B C62 C63A 89.0(15) . .
C63B C62 C63A 58.0(10) . .
C67B C62 C67A 56.7(16) . .
C63B C62 C67A 93.0(13) . .
C63A C62 C67A 119.8(16) . .
C67B C62 C61 121.6(17) . .
C63B C62 C61 121.2(16) . .
C63A C62 C61 121.0(14) . .
C67A C62 C61 119.2(14) . .
O61 C61 O62 126.1(11) . .
O61 C61 C62 119.3(11) . .
O62 C61 C62 114.6(11) . .
O51 C51 O52 125.8(10) . .
O51 C51 C52 118.9(12) . .
O52 C51 C52 115.0(11) . .
C53 C52 C57 112.5(14) . .
C53 C52 C51 126.2(14) . .
C57 C52 C51 121.2(14) . .
C52 C57 C56 125.6(16) . .
C52 C57 H57 117.2 . .
C56 C57 H57 117.2 . .
C55 C56 C57 122.4(18) . .
C55 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C54 C55 C56 111.5(15) . .
C54 C55 C81 123.8(14) . .
C56 C55 C81 124.7(15) . .
C55 C54 C53 127.0(16) . .
C55 C54 H54 116.5 . .
C53 C54 H54 116.5 . .
C52 C53 C54 120.1(17) . .
C52 C53 O53 115.9(15) . .
C54 C53 O53 124.0(17) . .
C86 C81 C82 116.8(12) 15_455 .
C86 C81 C55 122.4(12) 15_455 .
C82 C81 C55 120.7(11) . .
C81 C82 C83 122.7(12) . 15_455
C81 C82 H82 118.6 . .
C83 C82 H82 118.6 15_455 .
O12 C11 O11 124.1(7) . .
O12 C11 C12 118.8(10) . .
O11 C11 C12 117.0(10) . .
C17 C12 C13 116.7(10) . .
C17 C12 C11 123.4(11) . .
C13 C12 C11 119.8(11) . .
C12 C13 C14 121.5(14) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 119.7(14) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C16 C15 C14 115.0(10) . .
C16 C15 C15 124.6(7) . 26_454
C14 C15 C15 120.0(7) . 26_454
C15 C16 C17 123.0(14) . .
C15 C16 H16 118.5 . .
C17 C16 H16 118.5 . .
C12 C17 C16 123.6(14) . .
C12 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
O21 C21 O22 126.6(7) . .
O21 C21 C22 117.2(9) . .
O22 C21 C22 116.2(9) . .
C23 C22 C24 120.3(8) . .
C23 C22 C21 120.6(10) . .
C24 C22 C21 119.0(10) . .
C41 C42 C41 122.0(13) 9 .
C41 C42 H42 119.0 9 .
C41 C42 H42 119.0 . .
C42 C41 C42 117.9(13) 5 .
C42 C41 C35 121.4(12) 5 .
C42 C41 C35 120.6(12) . .
C34A C35 C36A 112(3) . .
C34A C35 C34B 49.2(17) . .
C36A C35 C34B 96.7(17) . .
C34A C35 C36B 94.8(18) . .
C36A C35 C36B 52.0(16) . .
C34B C35 C36B 123.3(17) . .
C34A C35 C41 126.6(19) . .
C36A C35 C41 121.9(17) . .
C34B C35 C41 117.5(15) . .
C36B C35 C41 119.2(15) . .
C33A C32 C37A 115(2) . .
C33A C32 C33B 50.2(9) . .
C37A C32 C33B 96.3(16) . .
C33A C32 C37B 95.6(15) . .
C37A C32 C37B 51.8(16) . .
C33B C32 C37B 121.3(16) . .
C33A C32 C31 125.4(17) . .
C37A C32 C31 119.5(17) . .
C33B C32 C31 121.8(14) . .
C37B C32 C31 116.9(13) . .
O31 C31 O32 126.8(10) . .
O31 C31 C32 119.0(10) . .
O32 C31 C32 114.2(10) . .
C22 C23 C23 120.0(6) . 28_445
C22 C23 H23 120.0 . .
C23 C23 H23 120.0 28_445 .
C22 C24 C24 119.5(6) . 28_445
C22 C24 H24 120.2 . .
C24 C24 H24 120.2 28_445 .
C53 O53 C58 116(2) . .
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 . .
C32 C37B C36B 119(2) . .
C32 C37B H37B 120.3 . .
C36B C37B H37B 120.3 . .
C35 C34B C33B 118.2(18) . .
C35 C34B H34B 120.9 . .
C33B C34B H34B 120.9 . .
C34A C33A C32 121(3) . .
C34A C33A O33A 121(2) . .
C32 C33A O33A 118(3) . .
C35 C36B C37B 118(2) . .
C35 C36B H36B 121.1 . .
C37B C36B H36B 121.1 . .
C35 C34A C33A 127(3) . .
C35 C34A H34A 116.6 . .
C33A C34A H34A 116.6 . .
O33B C33B C32 120(2) . .
O33B C33B C34B 119.5(17) . .
C32 C33B C34B 119.9(17) . .
C32 C37A C36A 122(3) . .
C32 C37A H37A 119.2 . .
C36A C37A H37A 119.2 . .
C37A C36A C35 124(3) . .
C37A C36A H36A 118.0 . .
C35 C36A H36A 118.0 . .
C33B O33B C38B 121(2) . .
C33A O33A C38A 124(3) . .
C66A C67A C62 117.4(19) . .
C66A C67A H67A 121.3 . .
C62 C67A H67A 121.3 . .
C65 C66A C67A 122.9(19) . .
C65 C66A H66A 118.5 . .
C67A C66A H66A 118.5 . .
C62 C67B C66B 125(3) . .
C62 C67B H67B 117.3 . .
C66B C67B H67B 117.3 . .
C63A C64A C65 118.5(19) . .
C63A C64A H64A 120.7 . .
C65 C64A H64A 120.7 . .
O63B C63B C64B 123(2) . .
O63B C63B C62 119(3) . .
C64B C63B C62 118(2) . .
C65 C66B C67B 117(3) . .
C65 C66B H66B 121.7 . .
C67B C66B H66B 121.7 . .
C65 C64B C63B 124(3) . .
C65 C64B H64B 117.9 . .
C63B C64B H64B 117.9 . .
O63A C63A C64A 124(2) . .
O63A C63A C62 114(2) . .
C64A C63A C62 122.1(19) . .
C63B O63B C68B 121(3) . .
C63A O63A C68A 119(3) . .
C76A C77A C72 122(2) . .
C76A C77A H77A 119.1 . .
C72 C77A H77A 119.1 . .
C77A C76A C75 119(2) . .
C77A C76A H76A 120.6 . .
C75 C76A H76A 120.6 . .
C75 C74A C73A 121(2) . .
C75 C74A H74A 119.4 . .
C73A C74A H74A 119.4 . .
O73A C73A C72 125(2) . .
O73A C73A C74A 117(2) . .
C72 C73A C74A 118(2) . .
C73A O73A C78A 128(3) . .
C75 C74B C73B 123(4) . .
C75 C74B H74B 118.3 . .
C73B C74B H74B 118.3 . .
C77B C76B C75 125(4) . .
C77B C76B H76B 117.3 . .
C75 C76B H76B 117.3 . .
C74B C73B C72 127(4) . .
C74B C73B O73B 121(3) . .
C72 C73B O73B 112(4) . .
C73B O73B C78B 126(3) . .
C72 C77B C76B 124(4) . .
C72 C77B H77B 118.1 . .
C76B C77B H77B 118.1 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C68A O63A 1.47(3) .
C68A H6A1 0.9600 .
C68A H6A2 0.9600 .
C68A H6A3 0.9600 .
Zn1 O71 1.892(9) .
Zn1 O31 1.949(8) .
Zn1 O1 1.951(5) .
Zn1 O21 1.973(6) .
Zn2 O72 1.875(10) .
Zn2 O51 1.930(8) .
Zn2 O1 1.958(5) .
Zn2 O12 1.978(6) .
Zn3 O52 1.896(8) .
Zn3 O22 1.911(6) .
Zn3 O1 1.932(5) .
Zn3 O61 1.942(8) .
Zn4 O32 1.905(8) .
Zn4 O11 1.916(6) .
Zn4 O1 1.931(5) .
Zn4 O62 1.944(8) .
O72 C71 1.43(2) .
O71 C71 1.220(18) .
O61 C61 1.254(15) .
O62 C61 1.259(15) .
O52 C51 1.304(15) .
O51 C51 1.251(15) .
O11 C11 1.296(13) .
O12 C11 1.260(12) .
O22 C21 1.287(12) .
O21 C21 1.273(12) .
O31 C31 1.272(14) .
O32 C31 1.275(14) .
C71 C72 1.54(2) .
C72 C77B 1.31(2) .
C72 C73B 1.31(2) .
C72 C77A 1.40(2) .
C72 C73A 1.40(2) .
C75 C74B 1.29(2) .
C75 C76B 1.32(2) .
C75 C76A 1.40(2) .
C75 C74A 1.40(2) .
C75 C85 1.495(19) .
C85 C84 1.369(18) .
C85 C86 1.412(17) .
C86 C81 1.376(18) 40_445
C86 H86 0.9300 .
C84 C83 1.364(18) .
C84 H84 0.9300 .
C83 C82 1.426(18) 40_445
C83 C65 1.462(18) 30_445
C65 C66B 1.38(2) .
C65 C64B 1.38(2) .
C65 C66A 1.400(18) .
C65 C64A 1.400(18) .
C65 C83 1.462(18) 36_454
C62 C67B 1.38(2) .
C62 C63B 1.39(2) .
C62 C63A 1.402(17) .
C62 C67A 1.406(18) .
C62 C61 1.482(16) .
C51 C52 1.528(16) .
C52 C53 1.304(15) .
C52 C57 1.305(16) .
C57 C56 1.330(15) .
C57 H57 0.9300 .
C56 C55 1.299(16) .
C56 H56 0.9300 .
C55 C54 1.288(16) .
C55 C81 1.462(17) .
C54 C53 1.347(15) .
C54 H54 0.9300 .
C53 O53 1.44(3) .
C81 C86 1.376(18) 15_455
C81 C82 1.396(18) .
C82 C83 1.426(18) 15_455
C82 H82 0.9300 .
C11 C12 1.500(11) .
C12 C17 1.295(17) .
C12 C13 1.346(17) .
C13 C14 1.404(16) .
C13 H13 0.9300 .
C14 C15 1.391(19) .
C14 H14 0.9300 .
C15 C16 1.326(18) .
C15 C15 1.485(19) 26_454
C16 C17 1.353(15) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.499(11) .
C22 C23 1.370(15) .
C22 C24 1.384(15) .
C42 C41 1.355(18) 9
C42 C41 1.401(17) .
C42 H42 0.9300 .
C41 C42 1.355(18) 5
C41 C35 1.495(17) .
C35 C34A 1.30(2) .
C35 C36A 1.35(2) .
C35 C34B 1.394(18) .
C35 C36B 1.419(19) .
C32 C33A 1.33(2) .
C32 C37A 1.33(2) .
C32 C33B 1.404(17) .
C32 C37B 1.419(18) .
C32 C31 1.515(16) .
C23 C23 1.418(19) 28_445
C23 H23 0.9300 .
C24 C24 1.42(2) 28_445
C24 H24 0.9300 .
O53 C58 1.77(4) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C37B C36B 1.431(19) .
C37B H37B 0.9300 .
C34B C33B 1.432(18) .
C34B H34B 0.9300 .
C33A C34A 1.32(2) .
C33A O33A 1.35(3) .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B O33B 1.34(2) .
C37A C36A 1.34(2) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
O33B C38B 1.51(2) .
O33A C38A 1.45(3) .
C67A C66A 1.402(18) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.39(2) .
C67B H67B 0.9300 .
C64A C63A 1.396(18) .
C64A H64A 0.9300 .
C63B O63B 1.34(2) .
C63B C64B 1.39(2) .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A O63A 1.38(2) .
O63B C68B 1.46(3) .
C77A C76A 1.39(2) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.412(19) .
C74A H74A 0.9300 .
C73A O73A 1.34(2) .
O73A C78A 1.42(2) .
C74B C73B 1.30(2) .
C74B H74B 0.9300 .
C76B C77B 1.31(2) .
C76B H76B 0.9300 .
C73B O73B 1.32(3) .
O73B C78B 1.45(3) .
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 .
