#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121237.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_4121237
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            'C49 H26 N O13 Zn4'
_chemical_formula_weight         1098.19
_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                   60.2136(6)
_cell_length_b                   60.2136(6)
_cell_length_c                   60.2136(6)
_cell_measurement_reflns_used    65565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      6.58
_cell_volume                     218315(4)
_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 0.994
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            182962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_min         6.575
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.401
_exptl_crystal_description       block
_exptl_crystal_F_000             26448
_exptl_crystal_size_max          2.078
_exptl_crystal_size_mid          2.073
_exptl_crystal_size_min          1.785
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.84(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         34683
_refine_ls_number_restraints     1656
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0833
_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)+(0.1839P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2825
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                21292
_reflns_number_total             34683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_4.cif
_cod_data_source_block           MUF-7d
_cod_original_cell_volume        218315(7)
_cod_database_code               4121237
#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   0.308
_shelx_estimated_absorpt_t_max   0.351
_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
Zn1 Zn 0.03854(2) 0.09078(2) 0.25871(2) 0.0736(3) Uani 1 1 d . U .
Zn2 Zn 0.00912(2) 0.12396(2) 0.28813(2) 0.0799(3) Uani 1 1 d . U .
Zn3 Zn -0.01381(2) 0.08654(2) 0.25892(2) 0.0751(3) Uani 1 1 d . U .
Zn4 Zn 0.00905(2) 0.12802(2) 0.23585(2) 0.0808(3) Uani 1 1 d . U .
O1 O 0.01088(7) 0.10722(6) 0.26030(7) 0.0733(10) Uani 1 1 d . U .
O72 O 0.03608(15) 0.12096(13) 0.30433(15) 0.156(3) Uani 1 1 d . U .
O71 O 0.05730(13) 0.09621(12) 0.28372(13) 0.135(2) Uani 1 1 d . U .
O61 O -0.03208(12) 0.09189(10) 0.23264(12) 0.122(2) Uani 1 1 d . U .
O62 O -0.01871(13) 0.12456(12) 0.22060(14) 0.141(3) Uani 1 1 d . U .
O52 O -0.03348(13) 0.08934(13) 0.28377(13) 0.143(3) Uani 1 1 d . U .
O51 O -0.01867(13) 0.11889(13) 0.30195(15) 0.150(3) Uani 1 1 d . U .
O11 O 0.00768(12) 0.15892(8) 0.24532(11) 0.1157(19) Uani 1 1 d . U .
O12 O 0.00730(11) 0.15660(8) 0.28231(11) 0.1097(18) Uani 1 1 d . U .
O22 O -0.00380(11) 0.05598(8) 0.25616(12) 0.117(2) Uani 1 1 d . U .
O21 O 0.03347(10) 0.05847(8) 0.25637(11) 0.1080(17) Uani 1 1 d . U .
O31 O 0.05475(12) 0.09790(11) 0.23178(12) 0.123(2) Uani 1 1 d . U .
O32 O 0.03417(14) 0.12602(14) 0.21709(13) 0.148(3) Uani 1 1 d . U .
C71 C 0.0546(2) 0.10997(18) 0.2995(3) 0.153(5) Uani 1 1 d . U .
C72 C 0.0713(2) 0.11156(17) 0.3171(2) 0.153(5) Uani 1 1 d D U .
C75 C 0.1051(2) 0.11554(18) 0.3485(2) 0.164(5) Uani 1 1 d D U .
C85 C 0.1237(2) 0.1181(2) 0.3647(3) 0.184(6) Uani 1 1 d . U .
C86 C 0.1248(2) 0.1369(2) 0.3789(2) 0.182(6) Uani 1 1 d . U .
H86 H 0.1139 0.1478 0.3777 0.218 Uiso 1 1 calc R U .
C84 C 0.1393(2) 0.1018(2) 0.3674(2) 0.203(7) Uani 1 1 d . U .
H84 H 0.1390 0.0897 0.3578 0.243 Uiso 1 1 calc R U .
C83 C 0.1561(2) 0.1025(2) 0.3843(2) 0.187(7) Uani 1 1 d . U .
C65 C -0.08509(19) 0.11425(18) 0.17287(19) 0.147(4) Uani 1 1 d D U .
C62 C -0.05089(17) 0.11066(16) 0.20414(18) 0.128(3) Uani 1 1 d D U .
C61 C -0.03257(17) 0.10882(18) 0.22027(18) 0.114(3) Uani 1 1 d . U .
C51 C -0.0342(2) 0.10473(19) 0.2985(2) 0.133(4) Uani 1 1 d . U .
C52 C -0.05372(18) 0.10563(19) 0.31280(19) 0.141(4) Uani 1 1 d . U .
C57 C -0.0700(2) 0.0919(3) 0.3114(3) 0.232(9) Uani 1 1 d . U .
H57 H -0.0695 0.0813 0.3001 0.278 Uiso 1 1 calc R U .
C56 C -0.0888(3) 0.0916(3) 0.3256(3) 0.230(9) Uani 1 1 d . U .
H56 H -0.0996 0.0807 0.3239 0.277 Uiso 1 1 calc R U .
C55 C -0.0912(2) 0.1069(2) 0.3415(2) 0.163(5) Uani 1 1 d . U .
C54 C -0.0737(2) 0.1205(3) 0.3441(3) 0.183(5) Uani 1 1 d . U .
H54 H -0.0736 0.1304 0.3560 0.220 Uiso 1 1 calc R U .
C53 C -0.0556(2) 0.1204(2) 0.3293(2) 0.189(5) Uani 1 1 d . U .
H53 H -0.0445 0.1309 0.3311 0.226 Uiso 1 1 calc R U .
C81 C -0.1104(2) 0.1083(2) 0.3553(2) 0.167(6) Uani 1 1 d . U .
C82 C -0.1285(2) 0.0929(2) 0.3527(2) 0.194(7) Uani 1 1 d . U .
H82 H -0.1275 0.0818 0.3420 0.232 Uiso 1 1 calc R U .
C11 C 0.00647(16) 0.16714(12) 0.26499(18) 0.100(2) Uani 1 1 d . U .
C12 C 0.00475(18) 0.19176(12) 0.26625(18) 0.118(3) Uani 1 1 d . U .
C13 C 0.0043(3) 0.20414(14) 0.2480(2) 0.157(5) Uani 1 1 d . U .
H13 H 0.0059 0.1975 0.2342 0.189 Uiso 1 1 calc R U .
C14 C 0.0014(3) 0.22781(16) 0.2498(2) 0.178(6) Uani 1 1 d . U .
C15 C 0.0003(3) 0.23788(14) 0.2700(2) 0.152(5) Uani 1 1 d . U .
C16 C 0.0017(3) 0.22499(14) 0.2885(2) 0.164(5) Uani 1 1 d . U .
H16 H 0.0014 0.2312 0.3027 0.197 Uiso 1 1 calc R U .
C17 C 0.0034(3) 0.20224(14) 0.2853(2) 0.157(5) Uani 1 1 d . U .
H17 H 0.0037 0.1935 0.2980 0.189 Uiso 1 1 calc R U .
C21 C 0.01561(17) 0.04775(12) 0.25522(18) 0.108(3) Uani 1 1 d . U .
C22 C 0.01680(17) 0.02341(12) 0.2525(2) 0.120(3) Uani 1 1 d . U .
C42 C 0.1096(2) 0.1414(2) 0.1300(2) 0.180(6) Uani 1 1 d . U .
H42 H 0.0977 0.1510 0.1320 0.216 Uiso 1 1 calc R U .
C41 C 0.1123(2) 0.1238(2) 0.1450(2) 0.169(6) Uani 1 1 d . U .
C35 C 0.0967(2) 0.1203(2) 0.1636(2) 0.159(5) Uani 1 1 d D U .
C32 C 0.06650(17) 0.11517(15) 0.19903(18) 0.126(3) Uani 1 1 d D U .
C31 C 0.05086(19) 0.11277(16) 0.21718(18) 0.118(3) Uani 1 1 d . U .
N1 N 0.0010(4) 0.23915(14) 0.2306(2) 0.259(9) Uani 1 1 d . U .
C23B C 0.0333(3) 0.0131(2) 0.2385(4) 0.127(5) Uani 0.5 1 d . U P
C23A C 0.0331(4) 0.0101(3) 0.2633(4) 0.131(5) Uani 0.5 1 d . U P
C25A C 0.0521(6) 0.0192(4) 0.2783(6) 0.198(11) Uani 0.5 1 d . U P
H25A H 0.0533 0.0345 0.2801 0.238 Uiso 0.5 1 calc R U P
C26A C 0.0667(7) 0.0063(5) 0.2886(6) 0.234(15) Uani 0.5 1 d . U P
H26A H 0.0765 0.0131 0.2984 0.281 Uiso 0.5 1 calc R U P
C26B C 0.0684(7) 0.0136(5) 0.2138(6) 0.239(15) Uani 0.5 1 d . U P
H26B H 0.0804 0.0214 0.2080 0.287 Uiso 0.5 1 calc R U P
C25B C 0.0515(6) 0.0247(5) 0.2256(6) 0.203(11) Uani 0.5 1 d . U P
H25B H 0.0516 0.0401 0.2255 0.243 Uiso 0.5 1 calc R U P
C24B C 0.0019(4) 0.0102(3) 0.2610(5) 0.153(7) Uani 0.5 1 d . U P
H24B H -0.0094 0.0164 0.2695 0.183 Uiso 0.5 1 calc R U P
C24A C 0.0020(4) 0.0127(3) 0.2420(5) 0.143(7) Uani 0.5 1 d . U P
H24A H -0.0096 0.0207 0.2357 0.171 Uiso 0.5 1 calc R U P
C37B C 0.0593(4) 0.1255(4) 0.1797(3) 0.138(7) Uani 0.550(16) 1 d D U P
H37B H 0.0449 0.1308 0.1785 0.166 Uiso 0.550(16) 1 calc R U P
C34B C 0.1031(4) 0.1091(4) 0.1826(3) 0.133(7) Uani 0.550(16) 1 d D U P
H34B H 0.1173 0.1033 0.1839 0.159 Uiso 0.550(16) 1 calc R U P
C33A C 0.0789(4) 0.0973(4) 0.1912(4) 0.133(8) Uani 0.450(16) 1 d D U P
H33A H 0.0772 0.0835 0.1978 0.160 Uiso 0.450(16) 1 calc R U P
C36B C 0.0744(3) 0.1280(4) 0.1620(4) 0.153(8) Uani 0.550(16) 1 d D U P
H36B H 0.0697 0.1347 0.1489 0.183 Uiso 0.550(16) 1 calc R U P
C34A C 0.0937(5) 0.0998(4) 0.1735(5) 0.141(8) Uani 0.450(16) 1 d D U P
H34A H 0.1016 0.0875 0.1683 0.169 Uiso 0.450(16) 1 calc R U P
C33B C 0.0877(3) 0.1067(3) 0.1997(4) 0.126(7) Uani 0.550(16) 1 d D U P
H33B H 0.0920 0.0989 0.2123 0.151 Uiso 0.550(16) 1 calc R U P
C37A C 0.0699(4) 0.1359(4) 0.1891(5) 0.137(8) Uani 0.450(16) 1 d D U P
H37A H 0.0618 0.1481 0.1943 0.164 Uiso 0.450(16) 1 calc R U P
C36A C 0.0848(5) 0.1391(4) 0.1717(5) 0.151(9) Uani 0.450(16) 1 d D U P
H36A H 0.0870 0.1531 0.1655 0.181 Uiso 0.450(16) 1 calc R U P
C67A C -0.0471(8) 0.1214(7) 0.1836(6) 0.156(9) Uani 0.30(2) 1 d D U P
H67A H -0.0332 0.1271 0.1804 0.187 Uiso 0.30(2) 1 calc R U P
C66A C -0.0641(5) 0.1233(8) 0.1683(9) 0.158(9) Uani 0.30(2) 1 d D U P
H66A H -0.0616 0.1307 0.1549 0.189 Uiso 0.30(2) 1 calc R U P
C67B C -0.0563(3) 0.1314(3) 0.1954(4) 0.156(8) Uani 0.70(2) 1 d D U P
H67B H -0.0494 0.1442 0.2006 0.187 Uiso 0.70(2) 1 calc R U P
C64A C -0.0892(8) 0.1022(7) 0.1923(6) 0.139(9) Uani 0.30(2) 1 d D U P
H64A H -0.1027 0.0951 0.1949 0.166 Uiso 0.30(2) 1 calc R U P
C63B C -0.0635(3) 0.0921(3) 0.1987(3) 0.132(7) Uani 0.70(2) 1 d D U P
H63B H -0.0605 0.0784 0.2052 0.158 Uiso 0.70(2) 1 calc R U P
C66B C -0.0722(3) 0.1327(3) 0.1787(4) 0.156(8) Uani 0.70(2) 1 d D U P
H66B H -0.0742 0.1461 0.1712 0.188 Uiso 0.70(2) 1 calc R U P
C64B C -0.0809(3) 0.0942(3) 0.1832(4) 0.141(7) Uani 0.70(2) 1 d D U P
H64B H -0.0896 0.0819 0.1798 0.169 Uiso 0.70(2) 1 calc R U P
C63A C -0.0718(5) 0.1016(6) 0.2075(8) 0.134(8) Uani 0.30(2) 1 d D U P
H63A H -0.0744 0.0946 0.2210 0.160 Uiso 0.30(2) 1 calc R U P
C77A C 0.0673(5) 0.1217(5) 0.3383(4) 0.159(8) Uani 0.70(5) 1 d D U P
H77A H 0.0533 0.1275 0.3414 0.191 Uiso 0.70(5) 1 calc R U P
C76A C 0.0838(3) 0.1230(6) 0.3543(6) 0.169(9) Uani 0.70(5) 1 d D U P
H76A H 0.0808 0.1286 0.3684 0.203 Uiso 0.70(5) 1 calc R U P
C74A C 0.1096(5) 0.1054(5) 0.3286(4) 0.164(9) Uani 0.70(5) 1 d D U P
H74A H 0.1237 0.0998 0.3257 0.197 Uiso 0.70(5) 1 calc R U P
C73A C 0.0928(3) 0.1038(5) 0.3128(5) 0.167(8) Uani 0.70(5) 1 d D U P
H73A H 0.0959 0.0975 0.2991 0.201 Uiso 0.70(5) 1 calc R U P
C74B C 0.1026(10) 0.0975(8) 0.3357(9) 0.161(10) Uani 0.30(5) 1 d D U P
H74B H 0.1124 0.0857 0.3378 0.194 Uiso 0.30(5) 1 calc R U P
C76B C 0.0893(8) 0.1310(9) 0.3450(10) 0.159(10) Uani 0.30(5) 1 d D U P
H76B H 0.0904 0.1439 0.3533 0.191 Uiso 0.30(5) 1 calc R U P
C73B C 0.0869(8) 0.0953(9) 0.3200(11) 0.162(10) Uani 0.30(5) 1 d D U P
H73B H 0.0866 0.0827 0.3110 0.194 Uiso 0.30(5) 1 calc R U P
C77B C 0.0720(10) 0.1298(8) 0.3308(9) 0.154(10) Uani 0.30(5) 1 d D U P
H77B H 0.0612 0.1407 0.3303 0.185 Uiso 0.30(5) 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'
N N 0.0311 0.0180 '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
O71 Zn1 O31 108.9(3) . .
O71 Zn1 O1 112.4(3) . .
O31 Zn1 O1 111.1(3) . .
O71 Zn1 O21 108.5(3) . .
O31 Zn1 O21 103.6(3) . .
O1 Zn1 O21 111.9(2) . .
O51 Zn2 O72 120.9(4) . .
O51 Zn2 O1 109.9(3) . .
O72 Zn2 O1 110.1(3) . .
O51 Zn2 O12 100.8(3) . .
O72 Zn2 O12 103.3(3) . .
O1 Zn2 O12 111.0(2) . .
O52 Zn3 O1 112.6(3) . .
O52 Zn3 O22 110.0(3) . .
O1 Zn3 O22 111.9(2) . .
O52 Zn3 O61 105.7(4) . .
O1 Zn3 O61 111.1(2) . .
O22 Zn3 O61 105.2(3) . .
O32 Zn4 O62 113.8(4) . .
O32 Zn4 O1 111.6(3) . .
O62 Zn4 O1 110.1(2) . .
O32 Zn4 O11 105.7(3) . .
O62 Zn4 O11 102.0(3) . .
O1 Zn4 O11 113.4(2) . .
Zn4 O1 Zn3 109.8(2) . .
Zn4 O1 Zn1 110.0(2) . .
Zn3 O1 Zn1 109.15(17) . .
Zn4 O1 Zn2 108.35(17) . .
Zn3 O1 Zn2 109.0(2) . .
Zn1 O1 Zn2 110.6(2) . .
C71 O72 Zn2 130.5(7) . .
C71 O71 Zn1 128.7(7) . .
C61 O61 Zn3 128.6(6) . .
C61 O62 Zn4 131.7(6) . .
C51 O52 Zn3 128.7(7) . .
C51 O51 Zn2 133.0(7) . .
C11 O11 Zn4 129.8(5) . .
C11 O12 Zn2 131.5(6) . .
C21 O22 Zn3 131.2(5) . .
C21 O21 Zn1 130.0(5) . .
C31 O31 Zn1 129.7(6) . .
C31 O32 Zn4 131.6(7) . .
O71 C71 O72 126.6(9) . .
O71 C71 C72 119.8(10) . .
O72 C71 C72 112.5(11) . .
C73A C72 C73B 32(2) . .
C73A C72 C77A 117.4(18) . .
C73B C72 C77A 108(2) . .
C73A C72 C71 118.6(14) . .
C73B C72 C71 121(2) . .
C77A C72 C71 123.9(14) . .
C73A C72 C77B 110(2) . .
C73B C72 C77B 118(4) . .
C77A C72 C77B 30(3) . .
C71 C72 C77B 121(2) . .
C74B C75 C76B 113(3) . .
C74B C75 C74A 33(3) . .
C76B C75 C74A 108(2) . .
C74B C75 C76A 107(3) . .
C76B C75 C76A 34(3) . .
C74A C75 C76A 122.4(19) . .
C74B C75 C85 123(2) . .
C76B C75 C85 124(2) . .
C74A C75 C85 117.9(14) . .
C76A C75 C85 119.7(14) . .
C84 C85 C86 118.0(9) . .
C84 C85 C75 121.3(9) . .
C86 C85 C75 120.5(9) . .
C81 C86 C85 122.2(9) 40_445 .
C81 C86 H86 118.9 40_445 .
C85 C86 H86 118.9 . .
C85 C84 C83 123.1(9) . .
C85 C84 H84 118.5 . .
C83 C84 H84 118.5 . .
C82 C83 C84 117.1(9) 40_445 .
C82 C83 C65 121.9(9) 40_445 30_445
C84 C83 C65 120.6(9) . 30_445
C64B C65 C64A 37.4(18) . .
C64B C65 C66A 105(2) . .
C64A C65 C66A 122(3) . .
C64B C65 C66B 118.7(13) . .
C64A C65 C66B 107.6(19) . .
C66A C65 C66B 40.6(19) . .
C64B C65 C83 119.7(11) . 36_454
C64A C65 C83 119(2) . 36_454
C66A C65 C83 119(2) . 36_454
C66B C65 C83 121.6(11) . 36_454
C63A C62 C63B 39.1(15) . .
C63A C62 C67B 101.1(17) . .
C63B C62 C67B 120.2(13) . .
C63A C62 C67A 117(3) . .
C63B C62 C67A 104.3(18) . .
C67B C62 C67A 45.3(18) . .
C63A C62 C61 123.7(19) . .
C63B C62 C61 120.3(11) . .
C67B C62 C61 119.5(10) . .
C67A C62 C61 119.4(19) . .
O62 C61 O61 125.5(8) . .
O62 C61 C62 116.7(9) . .
O61 C61 C62 117.8(8) . .
O52 C51 O51 124.3(9) . .
O52 C51 C52 117.6(10) . .
O51 C51 C52 118.1(9) . .
C57 C52 C53 114.3(10) . .
C57 C52 C51 123.5(10) . .
C53 C52 C51 122.1(10) . .
C52 C57 C56 124.9(11) . .
C52 C57 H57 117.5 . .
C56 C57 H57 117.5 . .
C55 C56 C57 120.8(11) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C56 C55 C54 114.9(11) . .
C56 C55 C81 123.2(10) . .
C54 C55 C81 121.9(10) . .
C55 C54 C53 121.8(12) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C52 C53 C54 122.8(12) . .
C52 C53 H53 118.6 . .
C54 C53 H53 118.6 . .
C86 C81 C55 122.2(9) 15_455 .
C86 C81 C82 116.9(9) 15_455 .
C55 C81 C82 120.9(9) . .
C83 C82 C81 122.4(10) 15_455 .
C83 C82 H82 118.8 15_455 .
C81 C82 H82 118.8 . .
O12 C11 O11 125.7(7) . .
O12 C11 C12 118.5(9) . .
O11 C11 C12 115.8(8) . .
C17 C12 C13 116.8(9) . .
C17 C12 C11 121.9(10) . .
C13 C12 C11 121.3(10) . .
C12 C13 C14 119.9(11) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
N1 C14 C15 122.8(10) . .
N1 C14 C13 116.3(11) . .
C15 C14 C13 120.8(11) . .
C14 C15 C16 118.4(9) . .
C14 C15 C15 116.5(6) . 26_454
C16 C15 C15 124.8(6) . 26_454
C15 C16 C17 117.0(11) . .
C15 C16 H16 121.5 . .
C17 C16 H16 121.5 . .
C12 C17 C16 127.0(11) . .
C12 C17 H17 116.5 . .
C16 C17 H17 116.5 . .
O21 C21 O22 125.8(7) . .
O21 C21 C22 118.3(8) . .
O22 C21 C22 115.9(8) . .
C24A C22 C24B 53.4(15) . .
C24A C22 C23A 115.2(13) . .
C24B C22 C23A 87.3(16) . .
C24A C22 C23B 88.0(16) . .
C24B C22 C23B 115.9(14) . .
C23A C22 C23B 63.4(12) . .
C24A C22 C21 121.8(12) . .
C24B C22 C21 122.1(14) . .
C23A C22 C21 122.8(11) . .
C23B C22 C21 121.7(11) . .
C41 C42 C41 122.8(10) 9 .
C41 C42 H42 118.6 9 .
C41 C42 H42 118.6 . .
C42 C41 C42 117.2(10) 5 .
C42 C41 C35 121.5(9) 5 .
C42 C41 C35 121.3(9) . .
C34A C35 C34B 40.9(14) . .
C34A C35 C36B 101.4(15) . .
C34B C35 C36B 118.6(15) . .
C34A C35 C41 122.2(14) . .
C34B C35 C41 121.2(12) . .
C36B C35 C41 120.1(12) . .
C34A C35 C36A 120.0(17) . .
C34B C35 C36A 104.3(15) . .
C36B C35 C36A 45.0(14) . .
C41 C35 C36A 117.8(13) . .
C33B C32 C33A 39.3(11) . .
C33B C32 C37B 118.5(14) . .
C33A C32 C37B 103.2(14) . .
C33B C32 C37A 102.1(13) . .
C33A C32 C37A 117.9(17) . .
C37B C32 C37A 44.5(13) . .
C33B C32 C31 123.0(12) . .
C33A C32 C31 121.8(13) . .
C37B C32 C31 118.3(12) . .
C37A C32 C31 120.3(12) . .
O31 C31 O32 125.6(9) . .
O31 C31 C32 118.0(9) . .
O32 C31 C32 116.3(9) . .
N1 N1 C14 120.6(7) 26_454 .
C23A C23B C22 118(2) 28_445 .
C23A C23B C25B 115(2) 28_445 .
C22 C23B C25B 126.8(16) . .
C23A C23B C24A 89.5(15) 28_445 .
C22 C23B C24A 42.2(11) . .
C25B C23B C24A 141.7(19) . .
C23B C23A C22 122(2) 28_445 .
C23B C23A C25A 113(2) 28_445 .
C22 C23A C25A 125.1(15) . .
C23B C23A C24B 90.0(15) 28_445 .
C22 C23A C24B 43.7(11) . .
C25A C23A C24B 141(2) . .
C23B C23A C23A 48.4(12) 28_445 28_445
C22 C23A C23A 88.7(14) . 28_445
C25A C23A C23A 132.3(15) . 28_445
C24B C23A C23A 86.6(10) . 28_445
C26A C25A C23A 124(2) . .
C26A C25A H25A 118.2 . .
C23A C25A H25A 118.2 . .
C26B C26A C25A 125(3) 28_445 .
C26B C26A H26A 117.3 28_445 .
C25A C26A H26A 117.3 . .
C26A C26B C25B 118(3) 28_445 .
C26A C26B H26B 121.1 28_445 .
C25B C26B H26B 121.1 . .
C26B C25B C23B 124(3) . .
C26B C25B H25B 117.8 . .
C23B C25B H25B 117.8 . .
C22 C24B C24A 124(3) . 28_445
C22 C24B C24B 97(2) . 28_445
C24A C24B C24B 39.9(15) 28_445 28_445
C22 C24B C23A 49.0(12) . .
C24A C24B C23A 90.2(19) 28_445 .
C24B C24B C23A 93.1(10) 28_445 .
C22 C24B H24B 118.2 . .
C24A C24B H24B 118.2 28_445 .
C24B C24B H24B 132.5 28_445 .
C23A C24B H24B 133.6 . .
C22 C24A C24B 125(3) . 28_445
C22 C24A C24A 99(2) . 28_445
C24B C24A C24A 39.8(15) 28_445 28_445
C22 C24A C23B 49.8(11) . .
C24B C24A C23B 90.2(19) 28_445 .
C24A C24A C23B 94.1(8) 28_445 .
C22 C24A H24A 117.5 . .
C24B C24A H24A 117.5 28_445 .
C24A C24A H24A 131.1 28_445 .
C23B C24A H24A 134.0 . .
C32 C37B C36B 118.8(17) . .
C32 C37B H37B 120.6 . .
C36B C37B H37B 120.6 . .
C35 C34B C33B 118.5(17) . .
C35 C34B H34B 120.7 . .
C33B C34B H34B 120.7 . .
C32 C33A C34A 121(2) . .
C32 C33A H33A 119.3 . .
C34A C33A H33A 119.3 . .
C37B C36B C35 121.4(17) . .
C37B C36B H36B 119.3 . .
C35 C36B H36B 119.3 . .
C35 C34A C33A 120(2) . .
C35 C34A H34A 119.9 . .
C33A C34A H34A 119.9 . .
C32 C33B C34B 123.9(17) . .
C32 C33B H33B 118.0 . .
C34B C33B H33B 118.0 . .
C36A C37A C32 122.4(19) . .
C36A C37A H37A 118.8 . .
C32 C37A H37A 118.8 . .
C37A C36A C35 118.1(19) . .
C37A C36A H36A 121.0 . .
C35 C36A H36A 121.0 . .
C66A C67A C62 120(3) . .
C66A C67A H67A 119.8 . .
C62 C67A H67A 119.8 . .
C67A C66A C65 120(4) . .
C67A C66A H66A 120.0 . .
C65 C66A H66A 120.0 . .
C66B C67B C62 119.1(15) . .
C66B C67B H67B 120.4 . .
C62 C67B H67B 120.4 . .
C63A C64A C65 115(3) . .
C63A C64A H64A 122.3 . .
C65 C64A H64A 122.3 . .
C62 C63B C64B 119.3(15) . .
C62 C63B H63B 120.4 . .
C64B C63B H63B 120.4 . .
C67B C66B C65 121.0(14) . .
C67B C66B H66B 119.5 . .
C65 C66B H66B 119.5 . .
C65 C64B C63B 120.9(15) . .
C65 C64B H64B 119.5 . .
C63B C64B H64B 119.5 . .
C62 C63A C64A 125(3) . .
C62 C63A H63A 117.3 . .
C64A C63A H63A 117.3 . .
C76A C77A C72 122(2) . .
C76A C77A H77A 119.2 . .
C72 C77A H77A 119.2 . .
C77A C76A C75 118(2) . .
C77A C76A H76A 121.1 . .
C75 C76A H76A 121.1 . .
C75 C74A C73A 119(2) . .
C75 C74A H74A 120.5 . .
C73A C74A H74A 120.5 . .
C74A C73A C72 122(2) . .
C74A C73A H73A 119.2 . .
C72 C73A H73A 119.2 . .
C75 C74B C73B 124(4) . .
C75 C74B H74B 117.9 . .
C73B C74B H74B 117.9 . .
C77B C76B C75 128(4) . .
C77B C76B H76B 116.2 . .
C75 C76B H76B 116.2 . .
C74B C73B C72 120(4) . .
C74B C73B H73B 119.9 . .
C72 C73B H73B 119.9 . .
C76B C77B C72 117(4) . .
C76B C77B H77B 121.6 . .
C72 C77B H77B 121.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O71 1.910(7) .
Zn1 O31 1.940(6) .
Zn1 O1 1.941(4) .
Zn1 O21 1.974(5) .
Zn2 O51 1.894(7) .
Zn2 O72 1.902(7) .
Zn2 O1 1.958(4) .
Zn2 O12 2.000(5) .
Zn3 O52 1.916(7) .
Zn3 O1 1.941(4) .
Zn3 O22 1.944(5) .
Zn3 O61 1.954(6) .
Zn4 O32 1.892(7) .
Zn4 O62 1.918(6) .
Zn4 O1 1.936(4) .
Zn4 O11 1.947(5) .
O72 C71 1.330(14) .
O71 C71 1.269(13) .
O61 C61 1.263(11) .
O62 C61 1.263(11) .
O52 C51 1.286(12) .
O51 C51 1.283(12) .
O11 C11 1.286(10) .
O12 C11 1.221(10) .
O22 C21 1.271(10) .
O21 C21 1.256(10) .
O31 C31 1.277(11) .
O32 C31 1.284(12) .
C71 C72 1.465(14) .
C72 C73A 1.400(19) .
C72 C73B 1.37(3) .
C72 C77A 1.434(19) .
C72 C77B 1.37(3) .
C75 C74B 1.35(3) .
C75 C76B 1.35(3) .
C75 C74A 1.374(19) .
C75 C76A 1.405(19) .
C75 C85 1.489(14) .
C85 C84 1.366(14) .
C85 C86 1.422(13) .
C86 C81 1.405(13) 40_445
C86 H86 0.9300 .
C84 C83 1.438(14) .
C84 H84 0.9300 .
C83 C82 1.384(14) 40_445
C83 C65 1.459(14) 30_445
C65 C64B 1.381(16) .
C65 C64A 1.40(3) .
C65 C66A 1.41(3) .
C65 C66B 1.403(15) .
C65 C83 1.459(14) 36_454
C62 C63A 1.39(2) .
C62 C63B 1.392(14) .
C62 C67B 1.395(15) .
C62 C67A 1.41(3) .
C62 C61 1.474(13) .
C51 C52 1.455(13) .
C52 C57 1.288(15) .
C52 C53 1.338(15) .
C57 C56 1.420(16) .
C57 H57 0.9300 .
C56 C55 1.332(14) .
C56 H56 0.9300 .
C55 C54 1.346(16) .
C55 C81 1.427(14) .
C54 C53 1.408(16) .
C54 H54 0.9300 .
C53 H53 0.9300 .
C81 C86 1.405(13) 15_455
C81 C82 1.441(14) .
C82 C83 1.384(14) 15_455
C82 H82 0.9300 .
C11 C12 1.488(10) .
C12 C17 1.312(14) .
C12 C13 1.326(14) .
C13 C14 1.440(12) .
C13 H13 0.9300 .
C14 N1 1.341(15) .
C14 C15 1.361(15) .
C15 C16 1.361(15) .
C15 C15 1.460(16) 26_454
C16 C17 1.388(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.476(10) .
C22 C24A 1.27(2) .
C22 C24B 1.30(3) .
C22 C23A 1.42(2) .
C22 C23B 1.45(2) .
C42 C41 1.381(14) 9
C42 C41 1.406(13) .
C42 H42 0.9300 .
C41 C42 1.381(14) 5
C41 C35 1.477(13) .
C35 C34A 1.384(19) .
C35 C34B 1.378(17) .
C35 C36B 1.425(17) .
C35 C36A 1.426(18) .
C32 C33B 1.375(16) .
C32 C33A 1.391(18) .
C32 C37B 1.391(17) .
C32 C37A 1.401(17) .
C32 C31 1.450(12) .
N1 N1 1.313(17) 26_454
C23B C23A 1.40(2) 28_445
C23B C25B 1.52(4) .
C23B C24A 1.89(3) .
C23A C23B 1.40(2) 28_445
C23A C25A 1.55(3) .
C23A C24B 1.89(3) .
C23A C23A 2.02(4) 28_445
C25A C26A 1.33(4) .
C25A H25A 0.9300 .
C26A C26B 1.21(4) 28_445
C26A H26A 0.9300 .
C26B C26A 1.21(4) 28_445
C26B C25B 1.41(4) .
C26B H26B 0.9300 .
C25B H25B 0.9300 .
C24B C24A 1.39(2) 28_445
C24B C24B 1.80(5) 28_445
C24B H24B 0.9300 .
C24A C24B 1.39(2) 28_445
C24A C24A 1.81(5) 28_445
C24A H24A 0.9300 .
C37B C36B 1.407(17) .
C37B H37B 0.9300 .
C34B C33B 1.392(17) .
C34B H34B 0.9300 .
C33A C34A 1.398(19) .
C33A H33A 0.9300 .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B H33B 0.9300 .
C37A C36A 1.396(18) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
C67A C66A 1.38(3) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.388(16) .
C67B H67B 0.9300 .
C64A C63A 1.39(3) .
C64A H64A 0.9300 .
C63B C64B 1.407(15) .
C63B H63B 0.9300 .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A H63A 0.9300 .
C77A C76A 1.384(18) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.391(18) .
C74A H74A 0.9300 .
C73A H73A 0.9300 .
C74B C73B 1.34(3) .
C74B H74B 0.9300 .
C76B C77B 1.35(3) .
C76B H76B 0.9300 .
C73B H73B 0.9300 .
C77B H77B 0.9300 .
