#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022548.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_7022548
loop_
_publ_author_name
'Crane, Angela K.'
'Patrick, Brian O.'
'MacLachlan, Mark J.'
_publ_section_title
;
 New metal-organic frameworks from triptycene: structural diversity from
 bulky bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8033
_journal_paper_doi               10.1039/c3dt00079f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C87 H84 N7 O20 Zn4'
_chemical_formula_weight         1809.09
_chemical_name_common            TMOF-2a
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.097(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.556(5)
_cell_length_b                   16.330(5)
_cell_length_c                   25.573(5)
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.26
_cell_volume                     8165(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APRX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32208
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     1644
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2599
_refine_ls_R_factor_gt           0.1489
_refine_ls_shift/su_max          5.314
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0002P)²+507.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2771
_refine_ls_wR_factor_ref         0.3555
_reflns_number_gt                5422
_reflns_number_total             10441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mo_mm129_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C21 C 0.3700(9) 0.3891(12) 0.2191(6) 0.035(4) Uani 1 1 d U . .
C60 C 0.1232(8) -0.0634(11) 0.3706(7) 0.036(4) Uani 1 1 d U . .
C12 C 0.4584(9) 0.5996(12) 0.0259(7) 0.046(5) Uani 1 1 d U . .
H3 H 0.4296 0.6187 -0.0018 0.055 Uiso 1 1 calc R . .
C65 C 0.1238(8) 0.0647(11) 0.2334(7) 0.033(4) Uani 1 1 d U . .
C43 C 0.2758(8) 0.2374(13) 0.3544(7) 0.039(4) Uani 1 1 d U . .
C22 C 0.6111(9) 0.5850(12) 0.2631(7) 0.038(4) Uani 1 1 d U . .
C6 C 0.4759(8) 0.4611(10) 0.1860(6) 0.031(4) Uani 1 1 d U . .
C1 C 0.4277(8) 0.4500(10) 0.2238(6) 0.030(4) Uani 1 1 d U . .
C54 C 0.1394(8) -0.1771(11) 0.3122(6) 0.032(4) Uani 1 1 d U . .
C16 C 0.5350(9) 0.3780(12) 0.1244(7) 0.039(4) Uani 1 1 d U . .
C49 C 0.0140(8) -0.0998(11) 0.2986(6) 0.033(4) Uani 1 1 d U . .
C45 C 0.0685(8) 0.0062(11) 0.2465(6) 0.033(4) Uani 1 1 d U . .
C50 C 0.0734(8) -0.0585(10) 0.2835(6) 0.030(4) Uani 1 1 d U . .
C7 C 0.5831(9) 0.5100(11) 0.1506(6) 0.033(4) Uani 1 1 d U . .
H27 H 0.6266 0.5404 0.1580 0.039 Uiso 1 1 calc R . .
C48 C -0.0473(8) -0.0890(10) 0.2723(6) 0.031(4) Uani 1 1 d U . .
C28 C 0.3157(8) 0.3105(11) 0.4376(6) 0.030(4) Uani 1 1 d U . .
C26 C 0.2846(8) 0.2432(10) 0.0221(6) 0.029(4) Uani 1 1 d U . .
C5 C 0.5371(9) 0.5071(11) 0.1982(7) 0.036(4) Uani 1 1 d U . .
C25 C 0.2497(9) 0.1940(12) 0.4964(7) 0.039(4) Uani 1 1 d U . .
H36 H 0.2252 0.1551 0.5163 0.047 Uiso 1 1 calc R . .
C59 C 0.0606(9) -0.0960(11) 0.3869(6) 0.036(4) Uani 1 1 d U . .
C51 C 0.0266(9) -0.1540(11) 0.3482(6) 0.035(4) Uani 1 1 d U . .
H41 H -0.0158 -0.1804 0.3616 0.042 Uiso 1 1 calc R . .
C41 C 0.5487(9) 0.3814(12) 0.4966(7) 0.043(5) Uani 1 1 d U . .
H42 H 0.5905 0.3826 0.5162 0.052 Uiso 1 1 calc R . .
C52 C 0.1371(8) -0.0849(10) 0.3140(6) 0.030(4) Uani 1 1 d U . .
H43 H 0.1797 -0.0588 0.3008 0.035 Uiso 1 1 calc R . .
C31 C 0.3192(8) 0.4657(11) 0.4850(7) 0.032(4) Uani 1 1 d U . .
C2 C 0.4370(9) 0.4884(11) 0.2731(7) 0.039(4) Uani 1 1 d U . .
H45 H 0.4031 0.4835 0.2990 0.047 Uiso 1 1 calc R . .
C15 C 0.5960(8) 0.4192(11) 0.1370(7) 0.034(4) Uani 1 1 d U . .
C61 C 0.1596(8) -0.0115(11) 0.4024(6) 0.033(4) Uani 1 1 d U . .
H47 H 0.1997 0.0143 0.3901 0.040 Uiso 1 1 calc R . .
C23 C 0.2819(7) 0.2466(10) 0.4125(6) 0.027(4) Uani 1 1 d U . .
C27 C 0.3165(8) 0.3150(11) 0.4920(7) 0.034(4) Uani 1 1 d U . .
C42 C 0.4861(9) 0.3861(11) 0.5229(8) 0.043(5) Uani 1 1 d U . .
H50 H 0.4851 0.3898 0.5599 0.052 Uiso 1 1 calc R . .
C62 C 0.1373(9) 0.0033(11) 0.4532(7) 0.039(4) Uani 1 1 d U . .
H51 H 0.1639 0.0364 0.4764 0.046 Uiso 1 1 calc R . .
C30 C 0.3553(8) 0.3812(11) 0.4128(7) 0.036(4) Uani 1 1 d U . .
H53 H 0.3569 0.3774 0.3738 0.043 Uiso 1 1 calc R . .
C10 C 0.4820(8) 0.5043(11) 0.0947(6) 0.034(4) Uani 1 1 d U . .
C24 C 0.2499(8) 0.1870(11) 0.4428(6) 0.030(4) Uani 1 1 d U . .
H57 H 0.2282 0.1415 0.4262 0.035 Uiso 1 1 calc R . .
C39 C 0.4890(8) 0.3788(11) 0.4140(7) 0.039(4) Uani 1 1 d U . .
H58 H 0.4897 0.3807 0.3769 0.047 Uiso 1 1 calc R . .
C29 C 0.3534(8) 0.3922(11) 0.5128(7) 0.033(4) Uani 1 1 d U . .
H59 H 0.3522 0.3968 0.5518 0.039 Uiso 1 1 calc R . .
C36 C 0.2898(8) 0.5294(10) 0.5094(6) 0.029(4) Uani 1 1 d U . .
H60 H 0.2888 0.5321 0.5464 0.034 Uiso 1 1 calc R . .
C53 C 0.0809(9) -0.2150(11) 0.3314(7) 0.036(4) Uani 1 1 d U . .
C20 C 0.6591(9) 0.3827(11) 0.1335(6) 0.036(4) Uani 1 1 d U . .
H62 H 0.7001 0.4126 0.1400 0.044 Uiso 1 1 calc R . .
C13 C 0.5150(9) 0.6399(13) 0.0377(7) 0.046(5) Uani 1 1 d U . .
H63 H 0.5258 0.6878 0.0184 0.056 Uiso 1 1 calc R . .
C17 C 0.5367(9) 0.2954(12) 0.1109(7) 0.041(4) Uani 1 1 d U . .
H66 H 0.4960 0.2659 0.1027 0.050 Uiso 1 1 calc R . .
C56 C 0.1913(9) -0.3063(12) 0.2988(7) 0.044(5) Uani 1 1 d U . .
H67 H 0.2289 -0.3381 0.2873 0.053 Uiso 1 1 calc R . .
C46 C 0.0060(9) 0.0160(12) 0.2198(7) 0.042(4) Uani 1 1 d U . .
H68 H 0.0021 0.0547 0.1922 0.050 Uiso 1 1 calc R . .
C4 C 0.5457(9) 0.5393(11) 0.2468(7) 0.036(4) Uani 1 1 d U . .
C47 C -0.0506(9) -0.0307(11) 0.2336(7) 0.039(4) Uani 1 1 d U . .
H71 H -0.0930 -0.0219 0.2156 0.047 Uiso 1 1 calc R . .
C44 C 0.2841(9) 0.2426(11) 0.0803(6) 0.035(4) Uani 1 1 d U . .
C55 C 0.1935(9) -0.2253(12) 0.2951(7) 0.037(4) Uani 1 1 d U . .
H74 H 0.2325 -0.1997 0.2807 0.045 Uiso 1 1 calc R . .
C34 C 0.2652(9) 0.5877(12) 0.4256(7) 0.041(4) Uani 1 1 d U . .
H75 H 0.2475 0.6310 0.4046 0.050 Uiso 1 1 calc R . .
C64 C 0.0394(9) -0.0816(12) 0.4364(7) 0.040(4) Uani 1 1 d U . .
H76 H -0.0010 -0.1064 0.4491 0.048 Uiso 1 1 calc R . .
C3 C 0.4945(8) 0.5320(11) 0.2831(6) 0.034(4) Uani 1 1 d U . .
H77 H 0.5000 0.5585 0.3160 0.041 Uiso 1 1 calc R . .
C63 C 0.0796(9) -0.0284(12) 0.4688(7) 0.042(4) Uani 1 1 d U . .
H80 H 0.0640 -0.0156 0.5028 0.051 Uiso 1 1 calc R . .
C14 C 0.5605(10) 0.6135(12) 0.0786(7) 0.044(5) Uani 1 1 d U . .
H81 H 0.6026 0.6407 0.0858 0.053 Uiso 1 1 calc R . .
C11 C 0.4399(9) 0.5292(12) 0.0535(7) 0.041(4) Uani 1 1 d U . .
H82 H 0.3997 0.4994 0.0442 0.050 Uiso 1 1 calc R . .
C35 C 0.2611(9) 0.5913(12) 0.4785(7) 0.043(5) Uani 1 1 d U . .
H83 H 0.2386 0.6361 0.4945 0.051 Uiso 1 1 calc R . .
C8 C 0.4712(8) 0.4311(10) 0.1292(6) 0.031(4) Uani 1 1 d U . .
H84 H 0.4278 0.4010 0.1209 0.038 Uiso 1 1 calc R . .
C18 C 0.5999(9) 0.2582(13) 0.1100(7) 0.042(4) Uani 1 1 d U . .
H85 H 0.6023 0.2014 0.1021 0.051 Uiso 1 1 calc R . .
C58 C 0.0783(9) -0.2976(11) 0.3360(6) 0.033(4) Uani 1 1 d U . .
H87 H 0.0393 -0.3231 0.3504 0.040 Uiso 1 1 calc R . .
C40 C 0.5502(9) 0.3751(11) 0.4431(7) 0.038(4) Uani 1 1 d U . .
H89 H 0.5925 0.3683 0.4260 0.046 Uiso 1 1 calc R . .
C33 C 0.2953(9) 0.5204(11) 0.4025(7) 0.037(4) Uani 1 1 d U . .
H90 H 0.2971 0.5179 0.3654 0.045 Uiso 1 1 calc R . .
C38 C 0.4277(9) 0.3797(12) 0.4398(7) 0.044(4) Uani 1 1 d U . .
C66 C 0.1122(8) 0.3653(11) 0.2181(7) 0.031(4) Uani 1 1 d U . .
C32 C 0.3224(8) 0.4577(11) 0.4313(7) 0.036(4) Uani 1 1 d U . .
C37 C 0.4254(9) 0.3851(11) 0.4927(7) 0.038(4) Uani 1 1 d U . .
C9 C 0.5410(9) 0.5493(11) 0.1058(7) 0.038(4) Uani 1 1 d U . .
C57 C 0.1334(9) -0.3455(13) 0.3196(7) 0.045(5) Uani 1 1 d U . .
H97 H 0.1319 -0.4035 0.3224 0.054 Uiso 1 1 calc R . .
C19 C 0.6605(10) 0.3006(12) 0.1201(7) 0.043(5) Uani 1 1 d U . .
H99 H 0.7031 0.2730 0.1179 0.051 Uiso 1 1 calc R . .
O301 O 0.3854(5) 0.3273(8) 0.1941(4) 0.038(3) Uani 1 1 d U . .
O302 O 0.3150(5) 0.4043(8) 0.2408(4) 0.038(3) Uani 1 1 d U A .
O303 O 0.3352(6) 0.0685(7) 0.2579(4) 0.034(3) Uani 1 1 d U . .
O501 O 0.2699(6) 0.1675(8) 0.3357(4) 0.039(3) Uani 1 1 d U . .
O502 O 0.2734(6) 0.3034(8) 0.3292(5) 0.042(3) Uani 1 1 d U A .
O403 O 0.1626(5) 0.3908(7) 0.2443(4) 0.031(3) Uani 1 1 d U A .
O504 O 0.3393(5) 0.2184(8) 0.1028(4) 0.035(3) Uani 1 1 d U . .
O12 O 0.2487(5) 0.2229(7) 0.2141(4) 0.027(3) Uani 1 1 d U A .
O402 O 0.1124(6) 0.1221(7) 0.2022(4) 0.035(3) Uani 1 1 d U A .
O401 O 0.1806(5) 0.0549(7) 0.2583(4) 0.034(3) Uani 1 1 d U . .
O503 O 0.2343(6) 0.2713(8) 0.1038(5) 0.042(3) Uani 1 1 d U A .
O304 O 0.3983(5) 0.1396(7) 0.2038(4) 0.036(3) Uani 1 1 d U . .
O404 O 0.1119(5) 0.3070(7) 0.1865(4) 0.031(3) Uani 1 1 d U A .
Zn1 Zn 0.33330(9) 0.22427(13) 0.17748(7) 0.0299(5) Uani 1 1 d U A .
Zn2 Zn 0.25114(9) 0.13561(14) 0.26296(7) 0.0325(6) Uani 1 1 d U A .
Zn3 Zn 0.17105(9) 0.20892(15) 0.16223(7) 0.0367(6) Uani 1 1 d U . .
Zn4 Zn 0.24348(9) 0.32172(14) 0.25520(7) 0.0330(6) Uani 1 1 d U . .
O11 O 0.2251(6) 0.0980(8) 0.1358(4) 0.039(3) Uani 1 1 d U A 1
C70 C 0.1918(9) 0.0355(12) 0.1253(7) 0.039(4) Uani 1 1 d U A 1
H12 H 0.1493 0.0431 0.1073 0.046 Uiso 1 1 calc R A 1
N1 N 0.2091(8) -0.0397(10) 0.1363(6) 0.047(4) Uani 1 1 d U A 1
C71 C 0.2748(11) -0.0545(14) 0.1634(9) 0.066(6) Uani 1 1 d U A 1
H11A H 0.2801 -0.1132 0.1703 0.099 Uiso 1 1 calc R A 1
H11B H 0.2761 -0.0245 0.1967 0.099 Uiso 1 1 calc R A 1
H11C H 0.3122 -0.0356 0.1415 0.099 Uiso 1 1 calc R A 1
C72 C 0.1675(13) -0.1083(15) 0.1238(10) 0.078(7) Uani 1 1 d U A 1
H4A H 0.1895 -0.1582 0.1371 0.117 Uiso 1 1 calc R A 1
H4B H 0.1616 -0.1122 0.0857 0.117 Uiso 1 1 calc R A 1
H500 H 0.1228 -0.1018 0.1399 0.117 Uiso 1 1 calc R A 1
O17 O 0.0993(6) 0.1928(7) 0.1029(4) 0.035(3) Uani 1 1 d U A 2
C67 C 0.0963(8) 0.2360(11) 0.0638(6) 0.032(4) Uani 1 1 d U A 2
H65 H 0.1288 0.2788 0.0605 0.039 Uiso 1 1 calc R A 2
N2 N 0.0492(7) 0.2257(10) 0.0252(6) 0.040(4) Uani 1 1 d U A 2
C68 C -0.0043(10) 0.1653(13) 0.0290(8) 0.051(5) Uani 1 1 d U A 2
H54A H -0.0332 0.1669 -0.0027 0.076 Uiso 1 1 calc R A 2
H54B H -0.0322 0.1771 0.0595 0.076 Uiso 1 1 calc R A 2
H54C H 0.0161 0.1107 0.0328 0.076 Uiso 1 1 calc R A 2
C69 C 0.0481(10) 0.2839(13) -0.0203(7) 0.052(5) Uani 1 1 d U A 2
H96A H 0.0117 0.2680 -0.0451 0.078 Uiso 1 1 calc R A 2
H96B H 0.0923 0.2821 -0.0378 0.078 Uiso 1 1 calc R A 2
H96C H 0.0397 0.3397 -0.0078 0.078 Uiso 1 1 calc R A 2
O32 O 0.1357(6) 0.2340(8) 0.3011(5) 0.050(3) Uani 1 1 d DU B 2
C73 C 0.1036(7) 0.1854(11) 0.3286(6) 0.042(4) Uani 1 1 d DU B 2
N3 N 0.0355(6) 0.1769(9) 0.3283(5) 0.039(4) Uani 1 1 d DU B 2
C74 C -0.0083(11) 0.2275(14) 0.2948(9) 0.079(7) Uani 1 1 d DU B 2
H15A H -0.0563 0.2136 0.3006 0.118 Uiso 1 1 calc R B 2
H15B H 0.0025 0.2175 0.2581 0.118 Uiso 1 1 calc R B 2
H15C H -0.0007 0.2854 0.3031 0.118 Uiso 1 1 calc R B 2
C75 C 0.0034(9) 0.1138(11) 0.3592(7) 0.048(5) Uani 1 1 d DU B 2
H88A H -0.0464 0.1174 0.3547 0.072 Uiso 1 1 calc R B 2
H88B H 0.0158 0.1215 0.3962 0.072 Uiso 1 1 calc R B 2
H88C H 0.0190 0.0599 0.3477 0.072 Uiso 1 1 calc R B 2
O9 O 0.1447(6) 0.4327(7) 0.0693(4) 0.041(3) Uani 1 1 d DU C 2
C76 C 0.1477(8) 0.4742(11) 0.1092(6) 0.044(5) Uani 1 1 d DU C 2
H64 H 0.1059 0.4839 0.1266 0.053 Uiso 1 1 calc R C 2
N4 N 0.2043(6) 0.5072(10) 0.1305(5) 0.047(4) Uani 1 1 d DU C 2
C77 C 0.2707(8) 0.4882(13) 0.1090(7) 0.051(5) Uani 1 1 d DU C 2
H98A H 0.3067 0.5135 0.1307 0.076 Uiso 1 1 calc R C 2
H98B H 0.2729 0.5095 0.0733 0.076 Uiso 1 1 calc R C 2
H98C H 0.2772 0.4287 0.1085 0.076 Uiso 1 1 calc R C 2
C78 C 0.2028(10) 0.5538(11) 0.1786(6) 0.050(5) Uani 1 1 d DU C 2
H86A H 0.2495 0.5692 0.1891 0.075 Uiso 1 1 calc R C 2
H86B H 0.1825 0.5204 0.2062 0.075 Uiso 1 1 calc R C 2
H86C H 0.1752 0.6033 0.1732 0.075 Uiso 1 1 calc R C 2
O34 O 0.1209(6) 0.7922(9) 0.5680(5) 0.056(4) Uani 1 1 d DU D 2
C79 C 0.1829(8) 0.8047(13) 0.5642(6) 0.052(5) Uani 1 1 d DU D 2
H70 H 0.2082 0.8174 0.5953 0.062 Uiso 1 1 calc R D 2
N5 N 0.2165(6) 0.8017(10) 0.5194(5) 0.044(4) Uani 1 1 d DU D 2
C80 C 0.1805(9) 0.7936(13) 0.4693(6) 0.053(5) Uani 1 1 d DU D 2
H8A H 0.2137 0.7939 0.4411 0.079 Uiso 1 1 calc R D 2
H8B H 0.1487 0.8394 0.4647 0.079 Uiso 1 1 calc R D 2
H8C H 0.1551 0.7419 0.4686 0.079 Uiso 1 1 calc R D 2
C81 C 0.2893(7) 0.8191(13) 0.5185(7) 0.052(5) Uani 1 1 d DU D 2
H6A H 0.3053 0.8151 0.4825 0.078 Uiso 1 1 calc R D 2
H6B H 0.3140 0.7795 0.5406 0.078 Uiso 1 1 calc R D 2
H6C H 0.2977 0.8746 0.5318 0.078 Uiso 1 1 calc R D 2
O52 O 0.3324(7) 0.7758(11) 0.6476(6) 0.074(4) Uani 1 1 d DU E 2
C82 C 0.3939(8) 0.7822(12) 0.6575(6) 0.048(5) Uani 1 1 d DU E 2
H9 H 0.4199 0.8141 0.6340 0.058 Uiso 1 1 calc R E 2
N6 N 0.4276(6) 0.7488(10) 0.6978(5) 0.048(4) Uani 1 1 d DU E 2
C83 C 0.3926(12) 0.6975(16) 0.7357(9) 0.089(8) Uani 1 1 d DU E 2
H18A H 0.4255 0.6785 0.7624 0.134 Uiso 1 1 calc R E 2
H18B H 0.3721 0.6502 0.7178 0.134 Uiso 1 1 calc R E 2
H18C H 0.3566 0.7295 0.7524 0.134 Uiso 1 1 calc R E 2
C84 C 0.5001(8) 0.7610(14) 0.7062(8) 0.067(6) Uani 1 1 d DU E 2
H5A H 0.5154 0.7306 0.7373 0.100 Uiso 1 1 calc R E 2
H5B H 0.5094 0.8195 0.7112 0.100 Uiso 1 1 calc R E 2
H5C H 0.5248 0.7411 0.6757 0.100 Uiso 1 1 calc R E 2
O4A O 0.9756(8) 0.4696(12) 0.4212(7) 0.051(6) Uani 0.70(3) 1 d PDU F 2
C85A C 1.0228(10) 0.4313(17) 0.4017(10) 0.051(7) Uani 0.70(3) 1 d PDU F 2
H17A H 1.0122 0.4002 0.3712 0.061 Uiso 0.70(3) 1 calc PR F 2
N7A N 1.0876(10) 0.4290(17) 0.4192(9) 0.046(6) Uani 0.70(3) 1 d PDU F 2
C86A C 1.1097(16) 0.471(2) 0.4668(11) 0.067(9) Uani 0.70(3) 1 d PDU F 2
H16A H 1.1588 0.4622 0.4727 0.100 Uiso 0.70(3) 1 calc PR F 2
H16B H 1.0845 0.4493 0.4966 0.100 Uiso 0.70(3) 1 calc PR F 2
H16C H 1.1005 0.5297 0.4633 0.100 Uiso 0.70(3) 1 calc PR F 2
C87A C 1.1378(13) 0.3799(19) 0.3919(11) 0.043(9) Uani 0.70(3) 1 d PDU F 2
H10A H 1.1822 0.3839 0.4102 0.065 Uiso 0.70(3) 1 calc PR F 2
H10B H 1.1422 0.4003 0.3561 0.065 Uiso 0.70(3) 1 calc PR F 2
H10C H 1.1230 0.3226 0.3910 0.065 Uiso 0.70(3) 1 calc PR F 2
O4B O 1.103(2) 0.488(3) 0.5138(14) 0.054(14) Uani 0.30(3) 1 d PDU F 1
C85B C 1.125(3) 0.438(3) 0.4819(15) 0.039(13) Uani 0.30(3) 1 d PDU F 1
H17B H 1.1589 0.4000 0.4936 0.046 Uiso 0.30(3) 1 calc PR F 1
N7B N 1.104(2) 0.433(4) 0.4320(14) 0.045(11) Uani 0.30(3) 1 d PDU F 1
C86B C 1.041(3) 0.474(5) 0.414(2) 0.063(16) Uani 0.30(3) 1 d PDU F 1
H16D H 1.0250 0.4485 0.3814 0.095 Uiso 0.30(3) 1 calc PR F 1
H16E H 1.0505 0.5319 0.4083 0.095 Uiso 0.30(3) 1 calc PR F 1
H16F H 1.0062 0.4678 0.4408 0.095 Uiso 0.30(3) 1 calc PR F 1
C87B C 1.150(3) 0.403(5) 0.3921(19) 0.039(17) Uani 0.30(3) 1 d PDU F 1
H10D H 1.1227 0.3824 0.3623 0.058 Uiso 0.30(3) 1 calc PR F 1
H10E H 1.1783 0.3594 0.4067 0.058 Uiso 0.30(3) 1 calc PR F 1
H10F H 1.1787 0.4484 0.3805 0.058 Uiso 0.30(3) 1 calc PR F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O301 C21 O302 127.9(17) . .
O301 C21 C1 113.1(15) . .
O302 C21 C1 119.0(16) . .
C61 C60 C59 120.5(16) . .
C61 C60 C52 127.5(16) . .
C59 C60 C52 111.5(15) . .
C13 C12 C11 121.4(19) . .
C13 C12 H3 119.3 . .
C11 C12 H3 119.3 . .
O402 C65 O401 123.7(16) . .
O402 C65 C45 120.4(15) . .
O401 C65 C45 115.8(16) . .
O501 C43 O502 126.0(17) . .
O501 C43 C23 118.8(17) . .
O502 C43 C23 115.2(17) . .
O303 C22 O304 126.6(16) 2_655 2_655
O303 C22 C4 119.7(16) 2_655 .
O304 C22 C4 113.6(15) 2_655 .
C1 C6 C5 119.6(15) . .
C1 C6 C8 126.5(15) . .
C5 C6 C8 113.9(14) . .
C6 C1 C2 119.3(16) . .
C6 C1 C21 123.6(15) . .
C2 C1 C21 116.5(14) . .
C55 C54 C53 119.4(16) . .
C55 C54 C52 126.6(16) . .
C53 C54 C52 114.0(15) . .
C17 C16 C15 119.9(17) . .
C17 C16 C8 126.4(16) . .
C15 C16 C8 113.7(16) . .
C48 C49 C50 121.5(15) . .
C48 C49 C51 126.4(15) . .
C50 C49 C51 112.1(14) . .
C46 C45 C50 117.3(16) . .
C46 C45 C65 116.7(16) . .
C50 C45 C65 126.1(15) . .
C49 C50 C45 119.7(15) . .
C49 C50 C52 113.5(14) . .
C45 C50 C52 126.6(14) . .
C5 C7 C9 107.0(13) . .
C5 C7 C15 104.5(14) . .
C9 C7 C15 108.8(14) . .
C5 C7 H27 112.1 . .
C9 C7 H27 112.1 . .
C15 C7 H27 112.1 . .
C47 C48 C49 118.1(15) . .
C47 C48 C66 115.7(15) . 2_545
C49 C48 C66 126.2(15) . 2_545
C23 C28 C27 119.9(15) . .
C23 C28 C30 127.9(15) . .
C27 C28 C30 112.2(15) . .
C27 C26 C25 117.9(15) 4_565 4_565
C27 C26 C44 124.4(16) 4_565 .
C25 C26 C44 117.7(15) 4_565 .
C4 C5 C6 119.2(16) . .
C4 C5 C7 130.8(16) . .
C6 C5 C7 110.0(14) . .
C24 C25 C26 121.5(16) . 4_566
C24 C25 H36 119.2 . .
C26 C25 H36 119.2 4_566 .
C64 C59 C60 119.4(17) . .
C64 C59 C51 125.4(16) . .
C60 C59 C51 114.7(15) . .
C59 C51 C53 107.2(14) . .
C59 C51 C49 103.7(14) . .
C53 C51 C49 103.9(13) . .
C59 C51 H41 113.7 . .
C53 C51 H41 113.7 . .
C49 C51 H41 113.7 . .
C40 C41 C42 120.9(17) . .
C40 C41 H42 119.5 . .
C42 C41 H42 119.5 . .
C54 C52 C50 107.1(13) . .
C54 C52 C60 105.3(14) . .
C50 C52 C60 105.3(13) . .
C54 C52 H43 112.9 . .
C50 C52 H43 112.9 . .
C60 C52 H43 112.9 . .
C36 C31 C32 124.0(16) . .
C36 C31 C29 125.0(15) . .
C32 C31 C29 111.0(15) . .
C3 C2 C1 119.5(16) . .
C3 C2 H45 120.2 . .
C1 C2 H45 120.2 . .
C20 C15 C16 122.5(17) . .
C20 C15 C7 125.6(15) . .
C16 C15 C7 111.7(15) . .
C60 C61 C62 119.4(16) . .
C60 C61 H47 120.3 . .
C62 C61 H47 120.3 . .
C28 C23 C24 118.8(15) . .
C28 C23 C43 124.4(15) . .
C24 C23 C43 116.8(15) . .
C26 C27 C28 121.6(16) 4_566 .
C26 C27 C29 125.8(15) 4_566 .
C28 C27 C29 112.5(15) . .
C37 C42 C41 118.0(17) . .
C37 C42 H50 121.0 . .
C41 C42 H50 121.0 . .
C63 C62 C61 119.9(17) . .
C63 C62 H51 120.0 . .
C61 C62 H51 120.0 . .
C32 C30 C28 106.1(13) . .
C32 C30 C38 105.5(14) . .
C28 C30 C38 105.4(14) . .
C32 C30 H53 113.1 . .
C28 C30 H53 113.1 . .
C38 C30 H53 113.1 . .
C11 C10 C9 118.6(17) . .
C11 C10 C8 126.2(16) . .
C9 C10 C8 115.1(15) . .
C25 C24 C23 120.2(16) . .
C25 C24 H57 119.9 . .
C23 C24 H57 119.9 . .
C38 C39 C40 119.2(17) . .
C38 C39 H58 120.4 . .
C40 C39 H58 120.4 . .
C37 C29 C31 107.5(14) . .
C37 C29 C27 104.6(14) . .
C31 C29 C27 106.4(13) . .
C37 C29 H59 112.6 . .
C31 C29 H59 112.6 . .
C27 C29 H59 112.6 . .
C31 C36 C35 118.0(16) . .
C31 C36 H60 121.0 . .
C35 C36 H60 121.0 . .
C58 C53 C54 120.2(16) . .
C58 C53 C51 126.8(16) . .
C54 C53 C51 112.9(16) . .
C15 C20 C19 117.3(17) . .
C15 C20 H62 121.4 . .
C19 C20 H62 121.4 . .
C12 C13 C14 122(2) . .
C12 C13 H63 119.1 . .
C14 C13 H63 119.1 . .
C18 C17 C16 117.1(18) . .
C18 C17 H66 121.4 . .
C16 C17 H66 121.4 . .
C55 C56 C57 120.3(19) . .
C55 C56 H67 119.8 . .
C57 C56 H67 119.8 . .
C47 C46 C45 120.3(17) . .
C47 C46 H68 119.9 . .
C45 C46 H68 119.9 . .
C5 C4 C3 120.2(16) . .
C5 C4 C22 121.8(16) . .
C3 C4 C22 118.0(15) . .
C48 C47 C46 122.2(16) . .
C48 C47 H71 118.9 . .
C46 C47 H71 118.9 . .
O503 C44 O504 124.0(15) . .
O503 C44 C26 120.1(15) . .
O504 C44 C26 115.5(14) . .
C56 C55 C54 121.0(18) . .
C56 C55 H74 119.5 . .
C54 C55 H74 119.5 . .
C35 C34 C33 119.6(18) . .
C35 C34 H75 120.2 . .
C33 C34 H75 120.2 . .
C59 C64 C63 118.2(17) . .
C59 C64 H76 120.9 . .
C63 C64 H76 120.9 . .
C2 C3 C4 121.9(16) . .
C2 C3 H77 119.0 . .
C4 C3 H77 119.0 . .
C62 C63 C64 122.2(17) . .
C62 C63 H80 118.9 . .
C64 C63 H80 118.9 . .
C9 C14 C13 116.3(18) . .
C9 C14 H81 121.8 . .
C13 C14 H81 121.8 . .
C10 C11 C12 117.8(17) . .
C10 C11 H82 121.1 . .
C12 C11 H82 121.1 . .
C34 C35 C36 120.1(18) . .
C34 C35 H83 120.0 . .
C36 C35 H83 120.0 . .
C10 C8 C16 106.2(13) . .
C10 C8 C6 107.2(14) . .
C16 C8 C6 102.9(13) . .
C10 C8 H84 113.2 . .
C16 C8 H84 113.2 . .
C6 C8 H84 113.2 . .
C17 C18 C19 122.5(19) . .
C17 C18 H85 118.7 . .
C19 C18 H85 118.7 . .
C53 C58 C57 119.9(17) . .
C53 C58 H87 120.0 . .
C57 C58 H87 120.0 . .
C41 C40 C39 119.6(16) . .
C41 C40 H89 120.2 . .
C39 C40 H89 120.2 . .
C32 C33 C34 122.0(17) . .
C32 C33 H90 119.0 . .
C34 C33 H90 119.0 . .
C37 C38 C39 121.5(17) . .
C37 C38 C30 113.1(16) . .
C39 C38 C30 125.3(16) . .
O404 C66 O403 126.5(15) . .
O404 C66 C48 119.4(15) . 2
O403 C66 C48 114.1(15) . 2
C33 C32 C31 116.2(17) . .
C33 C32 C30 128.8(16) . .
C31 C32 C30 115.0(16) . .
C38 C37 C42 120.4(17) . .
C38 C37 C29 113.1(16) . .
C42 C37 C29 126.4(16) . .
C14 C9 C10 124.0(18) . .
C14 C9 C7 124.7(17) . .
C10 C9 C7 111.1(16) . .
C58 C57 C56 119.1(19) . .
C58 C57 H97 120.4 . .
C56 C57 H97 120.4 . .
C20 C19 C18 120.5(18) . .
C20 C19 H99 119.7 . .
C18 C19 H99 119.7 . .
C21 O301 Zn1 131.9(11) . .
C21 O302 Zn4 124.5(12) . .
C22 O303 Zn2 129.0(12) 2_645 .
C43 O501 Zn2 128.7(12) . .
C43 O502 Zn4 128.6(12) . .
C66 O403 Zn4 120.6(11) . .
C44 O504 Zn1 111.5(10) . .
Zn2 O12 Zn1 108.7(5) . .
Zn2 O12 Zn4 105.7(5) . .
Zn1 O12 Zn4 108.1(5) . .
Zn2 O12 Zn3 111.0(5) . .
Zn1 O12 Zn3 109.1(5) . .
Zn4 O12 Zn3 114.0(5) . .
C65 O402 Zn3 136.6(11) . .
C65 O401 Zn2 124.3(11) . .
C44 O503 Zn3 127.3(12) . .
C22 O304 Zn1 128.7(11) 2_645 .
C66 O404 Zn3 141.7(10) . .
O12 Zn1 O504 123.8(4) . .
O12 Zn1 O304 112.3(5) . .
O504 Zn1 O304 104.5(5) . .
O12 Zn1 O301 110.2(5) . .
O504 Zn1 O301 102.3(5) . .
O304 Zn1 O301 101.1(5) . .
O12 Zn1 Zn2 35.4(3) . .
O504 Zn1 Zn2 136.2(4) . .
O304 Zn1 Zn2 76.9(3) . .
O301 Zn1 Zn2 120.6(3) . .
O12 Zn1 Zn4 36.1(3) . .
O504 Zn1 Zn4 135.0(3) . .
O304 Zn1 Zn4 120.3(3) . .
O301 Zn1 Zn4 74.1(3) . .
Zn2 Zn1 Zn4 58.80(6) . .
O12 Zn2 O401 118.0(5) . .
O12 Zn2 O501 115.3(5) . .
O401 Zn2 O501 111.4(5) . .
O12 Zn2 O303 112.5(4) . .
O401 Zn2 O303 102.3(5) . .
O501 Zn2 O303 93.9(5) . .
O12 Zn2 Zn4 37.5(3) . .
O401 Zn2 Zn4 130.5(3) . .
O501 Zn2 Zn4 78.8(4) . .
O303 Zn2 Zn4 125.9(4) . .
O12 Zn2 Zn1 35.9(3) . .
O401 Zn2 Zn1 131.5(3) . .
O501 Zn2 Zn1 117.1(4) . .
O303 Zn2 Zn1 76.7(3) . .
Zn4 Zn2 Zn1 60.90(6) . .
O12 Zn3 O17 173.8(4) . .
O12 Zn3 O404 97.7(4) . .
O17 Zn3 O404 86.7(4) . .
O12 Zn3 O402 99.6(4) . .
O17 Zn3 O402 84.4(4) . .
O404 Zn3 O402 93.6(4) . .
O12 Zn3 O503 88.2(4) . .
O17 Zn3 O503 86.8(4) . .
O404 Zn3 O503 99.7(4) . .
O402 Zn3 O503 163.6(5) . .
O12 Zn3 O11 86.3(4) . .
O17 Zn3 O11 89.6(4) . .
O404 Zn3 O11 174.7(4) . .
O402 Zn3 O11 82.2(4) . .
O503 Zn3 O11 83.9(4) . .
O12 Zn4 O403 117.1(4) . .
O12 Zn4 O302 115.0(4) . .
O403 Zn4 O302 98.8(5) . .
O12 Zn4 O502 111.9(5) . .
O403 Zn4 O502 116.3(5) . .
O302 Zn4 O502 94.8(5) . .
O12 Zn4 Zn2 36.7(3) . .
O403 Zn4 Zn2 128.5(3) . .
O302 Zn4 Zn2 131.0(3) . .
O502 Zn4 Zn2 77.0(4) . .
O12 Zn4 Zn1 35.8(3) . .
O403 Zn4 Zn1 131.9(3) . .
O302 Zn4 Zn1 79.6(3) . .
O502 Zn4 Zn1 111.7(4) . .
Zn2 Zn4 Zn1 60.31(6) . .
C70 O11 Zn3 119.4(11) . .
O11 C70 N1 126.7(17) . .
O11 C70 H12 116.6 . .
N1 C70 H12 116.6 . .
C70 N1 C72 123.4(18) . .
C70 N1 C71 118.6(17) . .
C72 N1 C71 118.0(18) . .
N1 C71 H11A 109.5 . .
N1 C71 H11B 109.5 . .
H11A C71 H11B 109.5 . .
N1 C71 H11C 109.5 . .
H11A C71 H11C 109.5 . .
H11B C71 H11C 109.5 . .
N1 C72 H4A 109.5 . .
N1 C72 H4B 109.5 . .
H4A C72 H4B 109.5 . .
N1 C72 H500 109.5 . .
H4A C72 H500 109.5 . .
H4B C72 H500 109.5 . .
C67 O17 Zn3 123.2(11) . .
O17 C67 N2 123.1(16) . .
O17 C67 H65 118.4 . .
N2 C67 H65 118.4 . .
C67 N2 C68 121.6(16) . .
C67 N2 C69 119.2(15) . .
C68 N2 C69 119.0(15) . .
N2 C68 H54A 109.5 . .
N2 C68 H54B 109.5 . .
H54A C68 H54B 109.5 . .
N2 C68 H54C 109.5 . .
H54A C68 H54C 109.5 . .
H54B C68 H54C 109.5 . .
N2 C69 H96A 109.5 . .
N2 C69 H96B 109.5 . .
H96A C69 H96B 109.5 . .
N2 C69 H96C 109.5 . .
H96A C69 H96C 109.5 . .
H96B C69 H96C 109.5 . .
O32 C73 N3 125.3(14) . .
C73 N3 C75 120.8(12) . .
C73 N3 C74 121.2(13) . .
C75 N3 C74 117.9(13) . .
N3 C74 H15A 109.5 . .
N3 C74 H15B 109.5 . .
H15A C74 H15B 109.5 . .
N3 C74 H15C 109.5 . .
H15A C74 H15C 109.5 . .
H15B C74 H15C 109.5 . .
N3 C75 H88A 109.5 . .
N3 C75 H88B 109.5 . .
H88A C75 H88B 109.5 . .
N3 C75 H88C 109.5 . .
H88A C75 H88C 109.5 . .
H88B C75 H88C 109.5 . .
O9 C76 N4 126.0(14) . .
O9 C76 H64 117.0 . .
N4 C76 H64 117.0 . .
C76 N4 C78 121.9(12) . .
C76 N4 C77 119.9(12) . .
C78 N4 C77 117.8(13) . .
N4 C77 H98A 109.5 . .
N4 C77 H98B 109.5 . .
H98A C77 H98B 109.5 . .
N4 C77 H98C 109.5 . .
H98A C77 H98C 109.5 . .
H98B C77 H98C 109.5 . .
N4 C78 H86A 109.5 . .
N4 C78 H86B 109.5 . .
H86A C78 H86B 109.5 . .
N4 C78 H86C 109.5 . .
H86A C78 H86C 109.5 . .
H86B C78 H86C 109.5 . .
O34 C79 N5 124.2(15) . .
O34 C79 H70 117.9 . .
N5 C79 H70 117.9 . .
C79 N5 C81 120.5(13) . .
C79 N5 C80 121.4(13) . .
C81 N5 C80 117.4(13) . .
N5 C80 H8A 109.5 . .
N5 C80 H8B 109.5 . .
H8A C80 H8B 109.5 . .
N5 C80 H8C 109.5 . .
H8A C80 H8C 109.5 . .
H8B C80 H8C 109.5 . .
N5 C81 H6A 109.5 . .
N5 C81 H6B 109.5 . .
H6A C81 H6B 109.5 . .
N5 C81 H6C 109.5 . .
H6A C81 H6C 109.5 . .
H6B C81 H6C 109.5 . .
O52 C82 N6 126.4(16) . .
O52 C82 H9 116.8 . .
N6 C82 H9 116.8 . .
C82 N6 C84 122.0(14) . .
C82 N6 C83 121.1(14) . .
C84 N6 C83 116.8(14) . .
N6 C83 H18A 109.5 . .
N6 C83 H18B 109.5 . .
H18A C83 H18B 109.5 . .
N6 C83 H18C 109.5 . .
H18A C83 H18C 109.5 . .
H18B C83 H18C 109.5 . .
N6 C84 H5A 109.5 . .
N6 C84 H5B 109.5 . .
H5A C84 H5B 109.5 . .
N6 C84 H5C 109.5 . .
H5A C84 H5C 109.5 . .
H5B C84 H5C 109.5 . .
O4A C85A N7A 126(2) . .
O4A C85A H17A 116.8 . .
N7A C85A H17A 116.8 . .
C85A N7A C86A 122.1(16) . .
C85A N7A C87A 119.9(17) . .
C86A N7A C87A 117.9(17) . .
N7A C86A H16A 109.5 . .
N7A C86A H16B 109.5 . .
H16A C86A H16B 109.5 . .
N7A C86A H16C 109.5 . .
H16A C86A H16C 109.5 . .
H16B C86A H16C 109.5 . .
N7A C87A H10A 109.5 . .
N7A C87A H10B 109.5 . .
H10A C87A H10B 109.5 . .
N7A C87A H10C 109.5 . .
H10A C87A H10C 109.5 . .
H10B C87A H10C 109.5 . .
O4B C85B N7B 125(3) . .
O4B C85B H17B 117.7 . .
N7B C85B H17B 117.7 . .
C85B N7B C87B 120(2) . .
C85B N7B C86B 121(2) . .
C87B N7B C86B 117(2) . .
N7B C86B H16D 109.5 . .
N7B C86B H16E 109.5 . .
H16D C86B H16E 109.5 . .
N7B C86B H16F 109.5 . .
H16D C86B H16F 109.5 . .
H16E C86B H16F 109.5 . .
N7B C87B H10D 109.5 . .
N7B C87B H10E 109.5 . .
H10D C87B H10E 109.5 . .
N7B C87B H10F 109.5 . .
H10D C87B H10F 109.5 . .
H10E C87B H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C21 O301 1.23(2) .
C21 O302 1.245(19) .
C21 C1 1.51(2) .
C60 C61 1.36(2) .
C60 C59 1.41(2) .
C60 C52 1.52(2) .
C12 C13 1.32(3) .
C12 C11 1.40(3) .
C12 H3 0.9500 .
C65 O402 1.25(2) .
C65 O401 1.280(19) .
C65 C45 1.49(2) .
C43 O501 1.24(2) .
C43 O502 1.26(2) .
C43 C23 1.49(2) .
C22 O303 1.220(19) 2_655
C22 O304 1.25(2) 2_655
C22 C4 1.53(2) .
C6 C1 1.37(2) .
C6 C5 1.44(2) .
C6 C8 1.53(2) .
C1 C2 1.42(2) .
C54 C55 1.40(2) .
C54 C53 1.40(2) .
C54 C52 1.51(2) .
C16 C17 1.39(3) .
C16 C15 1.40(2) .
C16 C8 1.53(2) .
C49 C48 1.37(2) .
C49 C50 1.40(2) .
C49 C51 1.56(2) .
C45 C46 1.40(2) .
C45 C50 1.42(2) .
C50 C52 1.52(2) .
C7 C5 1.53(2) .
C7 C9 1.54(2) .
C7 C15 1.54(2) .
C7 H27 1.0000 .
C48 C47 1.37(2) .
C48 C66 1.50(2) 2_545
C28 C23 1.39(2) .
C28 C27 1.39(2) .
C28 C30 1.53(2) .
C26 C27 1.38(2) 4_565
C26 C25 1.39(2) 4_565
C26 C44 1.49(2) .
C5 C4 1.36(2) .
C25 C24 1.38(2) .
C25 C26 1.39(2) 4_566
C25 H36 0.9500 .
C59 C64 1.36(2) .
C59 C51 1.51(2) .
C51 C53 1.52(2) .
C51 H41 1.0000 .
C41 C40 1.37(2) .
C41 C42 1.41(2) .
C41 H42 0.9500 .
C52 H43 1.0000 .
C31 C36 1.35(2) .
C31 C32 1.38(2) .
C31 C29 1.54(2) .
C2 C3 1.35(2) .
C2 H45 0.9500 .
C15 C20 1.38(2) .
C61 C62 1.40(2) .
C61 H47 0.9500 .
C23 C24 1.40(2) .
C27 C26 1.38(2) 4_566
C27 C29 1.54(2) .
C42 C37 1.40(2) .
C42 H50 0.9500 .
C62 C63 1.31(2) .
C62 H51 0.9500 .
C30 C32 1.48(2) .
C30 C38 1.56(2) .
C30 H53 1.0000 .
C10 C11 1.39(2) .
C10 C9 1.39(2) .
C10 C8 1.50(2) .
C24 H57 0.9500 .
C39 C38 1.38(2) .
C39 C40 1.40(2) .
C39 H58 0.9500 .
C29 C37 1.51(2) .
C29 H59 1.0000 .
C36 C35 1.39(2) .
C36 H60 0.9500 .
C53 C58 1.36(2) .
C20 C19 1.38(3) .
C20 H62 0.9500 .
C13 C14 1.43(3) .
C13 H63 0.9500 .
C17 C18 1.38(2) .
C17 H66 0.9500 .
C56 C55 1.33(3) .
C56 C57 1.41(3) .
C56 H67 0.9500 .
C46 C47 1.40(2) .
C46 H68 0.9500 .
C4 C3 1.38(2) .
C47 H71 0.9500 .
C44 O503 1.25(2) .
C44 O504 1.28(2) .
C55 H74 0.9500 .
C34 C35 1.36(2) .
C34 C33 1.39(2) .
C34 H75 0.9500 .
C64 C63 1.42(3) .
C64 H76 0.9500 .
C3 H77 0.9500 .
C63 H80 0.9500 .
C14 C9 1.32(3) .
C14 H81 0.9500 .
C11 H82 0.9500 .
C35 H83 0.9500 .
C8 H84 1.0000 .
C18 C19 1.39(3) .
C18 H85 0.9500 .
C58 C57 1.40(2) .
C58 H87 0.9500 .
C40 H89 0.9500 .
C33 C32 1.36(2) .
C33 H90 0.9500 .
C38 C37 1.36(2) .
C66 O404 1.25(2) .
C66 O403 1.251(19) .
C66 C48 1.50(2) 2
C57 H97 0.9500 .
C19 H99 0.9500 .
O301 Zn1 2.008(12) .
O302 Zn4 1.982(11) .
O303 C22 1.220(19) 2_645
O303 Zn2 1.981(11) .
O501 Zn2 1.959(12) .
O502 Zn4 1.992(12) .
O403 Zn4 1.959(11) .
O504 Zn1 1.918(10) .
O12 Zn2 1.894(11) .
O12 Zn1 1.917(9) .
O12 Zn4 1.930(11) .
O12 Zn3 2.011(10) .
O402 Zn3 2.102(12) .
O401 Zn2 1.911(11) .
O503 Zn3 2.207(12) .
O304 C22 1.25(2) 2_645
O304 Zn1 1.987(12) .
O404 Zn3 2.079(11) .
Zn1 Zn2 3.097(3) .
Zn1 Zn4 3.115(3) .
Zn2 Zn4 3.049(3) .
Zn3 O17 2.065(11) .
Zn3 O11 2.210(13) .
O11 C70 1.24(2) .
C70 N1 1.30(2) .
C70 H12 0.9500 .
N1 C72 1.42(3) .
N1 C71 1.47(3) .
C71 H11A 0.9800 .
C71 H11B 0.9800 .
C71 H11C 0.9800 .
C72 H4A 0.9800 .
C72 H4B 0.9800 .
C72 H500 0.9800 .
O17 C67 1.223(19) .
C67 N2 1.35(2) .
C67 H65 0.9500 .
N2 C68 1.44(2) .
N2 C69 1.50(2) .
C68 H54A 0.9800 .
C68 H54B 0.9800 .
C68 H54C 0.9800 .
C69 H96A 0.9800 .
C69 H96B 0.9800 .
C69 H96C 0.9800 .
O32 C73 1.238(14) .
C73 N3 1.339(14) .
N3 C75 1.450(14) .
N3 C74 1.457(16) .
C74 H15A 0.9800 .
C74 H15B 0.9800 .
C74 H15C 0.9800 .
C75 H88A 0.9800 .
C75 H88B 0.9800 .
C75 H88C 0.9800 .
O9 C76 1.225(14) .
C76 N4 1.337(15) .
C76 H64 0.9500 .
N4 C78 1.447(15) .
N4 C77 1.454(15) .
C77 H98A 0.9800 .
C77 H98B 0.9800 .
C77 H98C 0.9800 .
C78 H86A 0.9800 .
C78 H86B 0.9800 .
C78 H86C 0.9800 .
O34 C79 1.234(14) .
C79 N5 1.332(15) .
C79 H70 0.9500 .
N5 C81 1.452(15) .
N5 C80 1.456(15) .
C80 H8A 0.9800 .
C80 H8B 0.9800 .
C80 H8C 0.9800 .
C81 H6A 0.9800 .
C81 H6B 0.9800 .
C81 H6C 0.9800 .
O52 C82 1.228(14) .
C82 N6 1.330(15) .
C82 H9 0.9500 .
N6 C84 1.444(15) .
N6 C83 1.462(16) .
C83 H18A 0.9800 .
C83 H18B 0.9800 .
C83 H18C 0.9800 .
C84 H5A 0.9800 .
C84 H5B 0.9800 .
C84 H5C 0.9800 .
O4A C85A 1.230(16) .
C85A N7A 1.336(16) .
C85A H17A 0.9500 .
N7A C86A 1.456(17) .
N7A C87A 1.458(16) .
C86A H16A 0.9800 .
C86A H16B 0.9800 .
C86A H16C 0.9800 .
C87A H10A 0.9800 .
C87A H10B 0.9800 .
C87A H10C 0.9800 .
O4B C85B 1.235(18) .
C85B N7B 1.336(18) .
C85B H17B 0.9500 .
N7B C87B 1.451(17) .
N7B C86B 1.459(18) .
C86B H16D 0.9800 .
C86B H16E 0.9800 .
C86B H16F 0.9800 .
C87B H10D 0.9800 .
C87B H10E 0.9800 .
C87B H10F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C6 C1 C2 4(2) . .
C8 C6 C1 C2 -174.0(16) . .
C5 C6 C1 C21 -166.6(16) . .
C8 C6 C1 C21 15(3) . .
O301 C21 C1 C6 32(2) . .
O302 C21 C1 C6 -149.6(16) . .
O301 C21 C1 C2 -138.7(16) . .
O302 C21 C1 C2 40(2) . .
O402 C65 C45 C46 4(2) . .
O401 C65 C45 C46 179.9(15) . .
O402 C65 C45 C50 -176.0(15) . .
O401 C65 C45 C50 0(2) . .
C48 C49 C50 C45 11(3) . .
C51 C49 C50 C45 -166.7(15) . .
C48 C49 C50 C52 -174.4(15) . .
C51 C49 C50 C52 8(2) . .
C46 C45 C50 C49 -11(2) . .
C65 C45 C50 C49 168.8(16) . .
C46 C45 C50 C52 175.1(16) . .
C65 C45 C50 C52 -5(3) . .
C50 C49 C48 C47 -6(3) . .
C51 C49 C48 C47 171.6(17) . .
C50 C49 C48 C66 174.5(16) . 2_545
C51 C49 C48 C66 -8(3) . 2_545
C1 C6 C5 C4 -1(3) . .
C8 C6 C5 C4 177.6(16) . .
C1 C6 C5 C7 179.2(15) . .
C8 C6 C5 C7 -3(2) . .
C9 C7 C5 C4 -122(2) . .
C15 C7 C5 C4 123(2) . .
C9 C7 C5 C6 58.2(18) . .
C15 C7 C5 C6 -57.1(17) . .
C61 C60 C59 C64 -6(3) . .
C52 C60 C59 C64 -178.9(16) . .
C61 C60 C59 C51 -178.8(16) . .
C52 C60 C59 C51 8(2) . .
C64 C59 C51 C53 -123.6(19) . .
C60 C59 C51 C53 48.6(19) . .
C64 C59 C51 C49 126.8(18) . .
C60 C59 C51 C49 -61.0(18) . .
C48 C49 C51 C59 -126.6(18) . .
C50 C49 C51 C59 51.1(18) . .
C48 C49 C51 C53 121.5(18) . .
C50 C49 C51 C53 -60.9(18) . .
C55 C54 C52 C50 125.3(17) . .
C53 C54 C52 C50 -56.4(18) . .
C55 C54 C52 C60 -123.0(17) . .
C53 C54 C52 C60 55.3(18) . .
C49 C50 C52 C54 50.1(18) . .
C45 C50 C52 C54 -135.8(17) . .
C49 C50 C52 C60 -61.7(18) . .
C45 C50 C52 C60 112.5(18) . .
C61 C60 C52 C54 127.1(19) . .
C59 C60 C52 C54 -60.7(18) . .
C61 C60 C52 C50 -119.9(19) . .
C59 C60 C52 C50 52.3(19) . .
C6 C1 C2 C3 -3(3) . .
C21 C1 C2 C3 168.1(16) . .
C17 C16 C15 C20 4(3) . .
C8 C16 C15 C20 -177.8(15) . .
C17 C16 C15 C7 179.7(15) . .
C8 C16 C15 C7 -2(2) . .
C5 C7 C15 C20 -123.6(18) . .
C9 C7 C15 C20 122.4(18) . .
C5 C7 C15 C16 61.1(18) . .
C9 C7 C15 C16 -52.9(18) . .
C59 C60 C61 C62 6(3) . .
C52 C60 C61 C62 177.3(16) . .
C27 C28 C23 C24 -1(2) . .
C30 C28 C23 C24 178.7(15) . .
C27 C28 C23 C43 177.7(15) . .
C30 C28 C23 C43 -3(3) . .
O501 C43 C23 C28 151.9(16) . .
O502 C43 C23 C28 -32(2) . .
O501 C43 C23 C24 -30(2) . .
O502 C43 C23 C24 146.9(15) . .
C23 C28 C27 C26 0(2) . 4_566
C30 C28 C27 C26 -179.2(15) . 4_566
C23 C28 C27 C29 -177.2(14) . .
C30 C28 C27 C29 3.1(19) . .
C40 C41 C42 C37 -1(3) . .
C60 C61 C62 C63 -4(3) . .
C23 C28 C30 C32 122.3(18) . .
C27 C28 C30 C32 -58.1(18) . .
C23 C28 C30 C38 -126.2(17) . .
C27 C28 C30 C38 53.4(18) . .
C26 C25 C24 C23 -4(3) 4_566 .
C28 C23 C24 C25 3(2) . .
C43 C23 C24 C25 -176.0(15) . .
C36 C31 C29 C37 -125.4(17) . .
C32 C31 C29 C37 54.8(18) . .
C36 C31 C29 C27 123.0(17) . .
C32 C31 C29 C27 -56.8(17) . .
C26 C27 C29 C37 122.6(18) 4_566 .
C28 C27 C29 C37 -59.8(18) . .
C26 C27 C29 C31 -123.9(17) 4_566 .
C28 C27 C29 C31 53.7(17) . .
C32 C31 C36 C35 0(3) . .
C29 C31 C36 C35 180.0(15) . .
C55 C54 C53 C58 4(3) . .
C52 C54 C53 C58 -174.7(15) . .
C55 C54 C53 C51 -179.8(15) . .
C52 C54 C53 C51 2(2) . .
C59 C51 C53 C58 122.0(18) . .
C49 C51 C53 C58 -128.6(18) . .
C59 C51 C53 C54 -54.2(18) . .
C49 C51 C53 C54 55.2(18) . .
C16 C15 C20 C19 -4(3) . .
C7 C15 C20 C19 -179.0(16) . .
C11 C12 C13 C14 1(3) . .
C15 C16 C17 C18 -1(3) . .
C8 C16 C17 C18 -178.5(16) . .
C50 C45 C46 C47 7(3) . .
C65 C45 C46 C47 -173.3(16) . .
C6 C5 C4 C3 -4(3) . .
C7 C5 C4 C3 176.6(17) . .
C6 C5 C4 C22 176.8(16) . .
C7 C5 C4 C22 -3(3) . .
O303 C22 C4 C5 -27(3) 2_655 .
O304 C22 C4 C5 149.6(17) 2_655 .
O303 C22 C4 C3 153.2(17) 2_655 .
O304 C22 C4 C3 -30(2) 2_655 .
C49 C48 C47 C46 1(3) . .
C66 C48 C47 C46 -179.2(16) 2_545 .
C45 C46 C47 C48 -2(3) . .
C27 C26 C44 O503 -148.9(18) 4_565 .
C25 C26 C44 O503 30(2) 4_565 .
C27 C26 C44 O504 37(2) 4_565 .
C25 C26 C44 O504 -143.9(17) 4_565 .
C57 C56 C55 C54 1(3) . .
C53 C54 C55 C56 -3(3) . .
C52 C54 C55 C56 175.4(16) . .
C60 C59 C64 C63 5(3) . .
C51 C59 C64 C63 176.6(16) . .
C1 C2 C3 C4 -1(3) . .
C5 C4 C3 C2 5(3) . .
C22 C4 C3 C2 -175.8(17) . .
C61 C62 C63 C64 3(3) . .
C59 C64 C63 C62 -3(3) . .
C12 C13 C14 C9 -4(3) . .
C9 C10 C11 C12 -1(3) . .
C8 C10 C11 C12 179.6(16) . .
C13 C12 C11 C10 2(3) . .
C33 C34 C35 C36 3(3) . .
C31 C36 C35 C34 -2(3) . .
C11 C10 C8 C16 122.4(18) . .
C9 C10 C8 C16 -56.6(19) . .
C11 C10 C8 C6 -128.1(18) . .
C9 C10 C8 C6 52.9(19) . .
C17 C16 C8 C10 -125.9(18) . .
C15 C16 C8 C10 56.3(18) . .
C17 C16 C8 C6 121.5(18) . .
C15 C16 C8 C6 -56.2(18) . .
C1 C6 C8 C10 125.7(18) . .
C5 C6 C8 C10 -52.4(18) . .
C1 C6 C8 C16 -122.5(18) . .
C5 C6 C8 C16 59.4(18) . .
C16 C17 C18 C19 -2(3) . .
C54 C53 C58 C57 -3(3) . .
C51 C53 C58 C57 -178.6(16) . .
C42 C41 C40 C39 4(3) . .
C38 C39 C40 C41 -7(3) . .
C35 C34 C33 C32 -1(3) . .
C40 C39 C38 C37 6(3) . .
C40 C39 C38 C30 -178.1(17) . .
C32 C30 C38 C37 56(2) . .
C28 C30 C38 C37 -56(2) . .
C32 C30 C38 C39 -120(2) . .
C28 C30 C38 C39 128(2) . .
C34 C33 C32 C31 -1(3) . .
C34 C33 C32 C30 178.9(16) . .
C36 C31 C32 C33 2(3) . .
C29 C31 C32 C33 -178.3(14) . .
C36 C31 C32 C30 -178.2(15) . .
C29 C31 C32 C30 2(2) . .
C28 C30 C32 C33 -124.3(19) . .
C38 C30 C32 C33 124.3(19) . .
C28 C30 C32 C31 55.8(18) . .
C38 C30 C32 C31 -55.7(18) . .
C39 C38 C37 C42 -3(3) . .
C30 C38 C37 C42 -178.9(16) . .
C39 C38 C37 C29 175.2(17) . .
C30 C38 C37 C29 -1(2) . .
C41 C42 C37 C38 0(3) . .
C41 C42 C37 C29 -177.9(18) . .
C31 C29 C37 C38 -55(2) . .
C27 C29 C37 C38 58(2) . .
C31 C29 C37 C42 123.3(19) . .
C27 C29 C37 C42 -123.9(19) . .
C13 C14 C9 C10 4(3) . .
C13 C14 C9 C7 178.6(16) . .
C11 C10 C9 C14 -2(3) . .
C8 C10 C9 C14 177.3(17) . .
C11 C10 C9 C7 -176.9(15) . .
C8 C10 C9 C7 2(2) . .
C5 C7 C9 C14 125.7(19) . .
C15 C7 C9 C14 -121.9(19) . .
C5 C7 C9 C10 -59.2(19) . .
C15 C7 C9 C10 53.2(18) . .
C53 C58 C57 C56 1(2) . .
C55 C56 C57 C58 0(3) . .
C15 C20 C19 C18 1(3) . .
C17 C18 C19 C20 2(3) . .
O302 C21 O301 Zn1 -1(3) . .
C1 C21 O301 Zn1 176.9(10) . .
O301 C21 O302 Zn4 15(2) . .
C1 C21 O302 Zn4 -162.9(11) . .
O502 C43 O501 Zn2 -3(3) . .
C23 C43 O501 Zn2 172.8(10) . .
O501 C43 O502 Zn4 12(3) . .
C23 C43 O502 Zn4 -163.8(10) . .
O404 C66 O403 Zn4 -19(2) . .
C48 C66 O403 Zn4 160.7(10) 2 .
O503 C44 O504 Zn1 4(2) . .
C26 C44 O504 Zn1 177.8(12) . .
O401 C65 O402 Zn3 15(3) . .
C45 C65 O402 Zn3 -169.0(11) . .
O402 C65 O401 Zn2 13(2) . .
C45 C65 O401 Zn2 -163.2(10) . .
O504 C44 O503 Zn3 -62(2) . .
C26 C44 O503 Zn3 124.5(14) . .
O403 C66 O404 Zn3 12(3) . .
C48 C66 O404 Zn3 -167.2(11) 2 .
Zn2 O12 Zn1 O504 123.9(6) . .
Zn4 O12 Zn1 O504 -121.8(6) . .
Zn3 O12 Zn1 O504 2.7(8) . .
Zn2 O12 Zn1 O304 -3.0(7) . .
Zn4 O12 Zn1 O304 111.4(5) . .
Zn3 O12 Zn1 O304 -124.2(5) . .
Zn2 O12 Zn1 O301 -114.8(6) . .
Zn4 O12 Zn1 O301 -0.5(6) . .
Zn3 O12 Zn1 O301 124.0(5) . .
Zn4 O12 Zn1 Zn2 114.3(7) . .
Zn3 O12 Zn1 Zn2 -121.2(8) . .
Zn2 O12 Zn1 Zn4 -114.3(7) . .
Zn3 O12 Zn1 Zn4 124.5(8) . .
C44 O504 Zn1 O12 23.5(14) . .
C44 O504 Zn1 O304 153.6(12) . .
C44 O504 Zn1 O301 -101.3(12) . .
C44 O504 Zn1 Zn2 67.5(13) . .
C44 O504 Zn1 Zn4 -21.6(14) . .
C22 O304 Zn1 O12 5.5(16) 2_645 .
C22 O304 Zn1 O504 -131.1(15) 2_645 .
C22 O304 Zn1 O301 122.9(15) 2_645 .
C22 O304 Zn1 Zn2 3.7(14) 2_645 .
C22 O304 Zn1 Zn4 44.9(16) 2_645 .
C21 O301 Zn1 O12 -6.8(16) . .
C21 O301 Zn1 O504 126.6(15) . .
C21 O301 Zn1 O304 -125.7(15) . .
C21 O301 Zn1 Zn2 -44.5(16) . .
C21 O301 Zn1 Zn4 -7.1(14) . .
Zn1 O12 Zn2 O401 -123.0(5) . .
Zn4 O12 Zn2 O401 121.1(5) . .
Zn3 O12 Zn2 O401 -3.1(7) . .
Zn1 O12 Zn2 O501 101.9(6) . .
Zn4 O12 Zn2 O501 -14.0(6) . .
Zn3 O12 Zn2 O501 -138.2(5) . .
Zn1 O12 Zn2 O303 -4.3(7) . .
Zn4 O12 Zn2 O303 -120.2(5) . .
Zn3 O12 Zn2 O303 115.7(5) . .
Zn1 O12 Zn2 Zn4 115.9(7) . .
Zn3 O12 Zn2 Zn4 -124.1(7) . .
Zn4 O12 Zn2 Zn1 -115.9(7) . .
Zn3 O12 Zn2 Zn1 120.0(8) . .
C65 O401 Zn2 O12 -17.3(13) . .
C65 O401 Zn2 O501 119.4(12) . .
C65 O401 Zn2 O303 -141.4(12) . .
C65 O401 Zn2 Zn4 26.0(14) . .
C65 O401 Zn2 Zn1 -58.3(13) . .
C43 O501 Zn2 O12 5.5(15) . .
C43 O501 Zn2 O401 -132.5(14) . .
C43 O501 Zn2 O303 122.7(14) . .
C43 O501 Zn2 Zn4 -3.2(13) . .
C43 O501 Zn2 Zn1 45.6(15) . .
C22 O303 Zn2 O12 17.0(16) 2_645 .
C22 O303 Zn2 O401 144.6(15) 2_645 .
C22 O303 Zn2 O501 -102.5(15) 2_645 .
C22 O303 Zn2 Zn4 -23.6(16) 2_645 .
C22 O303 Zn2 Zn1 14.4(14) 2_645 .
O504 Zn1 Zn2 O12 -85.4(7) . .
O304 Zn1 Zn2 O12 177.2(6) . .
O301 Zn1 Zn2 O12 81.9(7) . .
Zn4 Zn1 Zn2 O12 38.8(5) . .
O12 Zn1 Zn2 O401 81.2(7) . .
O504 Zn1 Zn2 O401 -4.2(7) . .
O304 Zn1 Zn2 O401 -101.7(6) . .
O301 Zn1 Zn2 O401 163.0(6) . .
Zn4 Zn1 Zn2 O401 120.0(5) . .
O12 Zn1 Zn2 O501 -96.5(7) . .
O504 Zn1 Zn2 O501 178.1(6) . .
O304 Zn1 Zn2 O501 80.7(5) . .
O301 Zn1 Zn2 O501 -14.6(6) . .
Zn4 Zn1 Zn2 O501 -57.6(4) . .
O12 Zn1 Zn2 O303 175.9(6) . .
O504 Zn1 Zn2 O303 90.5(6) . .
O304 Zn1 Zn2 O303 -6.9(5) . .
O301 Zn1 Zn2 O303 -102.2(5) . .
Zn4 Zn1 Zn2 O303 -145.2(3) . .
O12 Zn1 Zn2 Zn4 -38.8(5) . .
O504 Zn1 Zn2 Zn4 -124.2(5) . .
O304 Zn1 Zn2 Zn4 138.3(3) . .
O301 Zn1 Zn2 Zn4 43.0(4) . .
Zn2 O12 Zn3 O17 -113(4) . .
Zn1 O12 Zn3 O17 7(5) . .
Zn4 O12 Zn3 O17 127(4) . .
Zn2 O12 Zn3 O404 111.7(5) . .
Zn1 O12 Zn3 O404 -128.6(5) . .
Zn4 O12 Zn3 O404 -7.6(6) . .
Zn2 O12 Zn3 O402 16.7(6) . .
Zn1 O12 Zn3 O402 136.4(5) . .
Zn4 O12 Zn3 O402 -102.6(5) . .
Zn2 O12 Zn3 O503 -148.7(5) . .
Zn1 O12 Zn3 O503 -29.0(6) . .
Zn4 O12 Zn3 O503 92.0(6) . .
Zn2 O12 Zn3 O11 -64.7(5) . .
Zn1 O12 Zn3 O11 55.0(6) . .
Zn4 O12 Zn3 O11 176.0(5) . .
C66 O404 Zn3 O12 3.4(17) . .
C66 O404 Zn3 O17 -172.2(17) . .
C66 O404 Zn3 O402 103.6(17) . .
C66 O404 Zn3 O503 -86.0(17) . .
C66 O404 Zn3 O11 141(4) . .
C65 O402 Zn3 O12 -31.0(16) . .
C65 O402 Zn3 O17 144.2(16) . .
C65 O402 Zn3 O404 -129.4(16) . .
C65 O402 Zn3 O503 86(2) . .
C65 O402 Zn3 O11 53.9(16) . .
C44 O503 Zn3 O12 75.0(14) . .
C44 O503 Zn3 O17 -101.4(14) . .
C44 O503 Zn3 O404 172.5(13) . .
C44 O503 Zn3 O402 -44(2) . .
C44 O503 Zn3 O11 -11.5(14) . .
Zn2 O12 Zn4 O403 -118.8(5) . .
Zn1 O12 Zn4 O403 124.9(5) . .
Zn3 O12 Zn4 O403 3.4(7) . .
Zn2 O12 Zn4 O302 125.9(5) . .
Zn1 O12 Zn4 O302 9.6(7) . .
Zn3 O12 Zn4 O302 -111.9(6) . .
Zn2 O12 Zn4 O502 19.2(6) . .
Zn1 O12 Zn4 O502 -97.1(5) . .
Zn3 O12 Zn4 O502 141.4(5) . .
Zn1 O12 Zn4 Zn2 -116.3(7) . .
Zn3 O12 Zn4 Zn2 122.3(7) . .
Zn2 O12 Zn4 Zn1 116.3(7) . .
Zn3 O12 Zn4 Zn1 -121.5(7) . .
C66 O403 Zn4 O12 10.9(13) . .
C66 O403 Zn4 O302 134.9(12) . .
C66 O403 Zn4 O502 -125.3(12) . .
C66 O403 Zn4 Zn2 -31.1(13) . .
C66 O403 Zn4 Zn1 51.0(13) . .
C21 O302 Zn4 O12 -19.6(14) . .
C21 O302 Zn4 O403 -145.1(13) . .
C21 O302 Zn4 O502 97.3(13) . .
C21 O302 Zn4 Zn2 20.4(15) . .
C21 O302 Zn4 Zn1 -13.9(12) . .
C43 O502 Zn4 O12 -22.0(15) . .
C43 O502 Zn4 O403 116.4(14) . .
C43 O502 Zn4 O302 -141.4(14) . .
C43 O502 Zn4 Zn2 -10.3(14) . .
C43 O502 Zn4 Zn1 -60.6(14) . .
O401 Zn2 Zn4 O12 -84.3(6) . .
O501 Zn2 Zn4 O12 167.1(6) . .
O303 Zn2 Zn4 O12 80.4(6) . .
Zn1 Zn2 Zn4 O12 37.1(5) . .
O12 Zn2 Zn4 O403 84.7(6) . .
O401 Zn2 Zn4 O403 0.5(6) . .
O501 Zn2 Zn4 O403 -108.2(5) . .
O303 Zn2 Zn4 O403 165.1(5) . .
Zn1 Zn2 Zn4 O403 121.9(4) . .
O12 Zn2 Zn4 O302 -76.8(6) . .
O401 Zn2 Zn4 O302 -161.1(6) . .
O501 Zn2 Zn4 O302 90.3(6) . .
O303 Zn2 Zn4 O302 3.6(6) . .
Zn1 Zn2 Zn4 O302 -39.6(4) . .
O12 Zn2 Zn4 O502 -161.8(6) . .
O401 Zn2 Zn4 O502 113.9(6) . .
O501 Zn2 Zn4 O502 5.3(5) . .
O303 Zn2 Zn4 O502 -81.4(5) . .
Zn1 Zn2 Zn4 O502 -124.6(3) . .
O12 Zn2 Zn4 Zn1 -37.1(5) . .
O401 Zn2 Zn4 Zn1 -121.4(4) . .
O501 Zn2 Zn4 Zn1 129.9(3) . .
O303 Zn2 Zn4 Zn1 43.3(4) . .
O504 Zn1 Zn4 O12 87.9(7) . .
O304 Zn1 Zn4 O12 -86.7(6) . .
O301 Zn1 Zn4 O12 179.5(6) . .
Zn2 Zn1 Zn4 O12 -38.1(5) . .
O12 Zn1 Zn4 O403 -78.7(7) . .
O504 Zn1 Zn4 O403 9.2(7) . .
O304 Zn1 Zn4 O403 -165.4(6) . .
O301 Zn1 Zn4 O403 100.9(6) . .
Zn2 Zn1 Zn4 O403 -116.8(5) . .
O12 Zn1 Zn4 O302 -171.2(6) . .
O504 Zn1 Zn4 O302 -83.3(6) . .
O304 Zn1 Zn4 O302 102.1(5) . .
O301 Zn1 Zn4 O302 8.3(5) . .
Zn2 Zn1 Zn4 O302 150.7(4) . .
O12 Zn1 Zn4 O502 97.8(6) . .
O504 Zn1 Zn4 O502 -174.4(6) . .
O304 Zn1 Zn4 O502 11.0(6) . .
O301 Zn1 Zn4 O502 -82.7(5) . .
Zn2 Zn1 Zn4 O502 59.6(4) . .
O12 Zn1 Zn4 Zn2 38.1(5) . .
O504 Zn1 Zn4 Zn2 126.0(5) . .
O304 Zn1 Zn4 Zn2 -48.6(4) . .
O301 Zn1 Zn4 Zn2 -142.4(4) . .
O12 Zn3 O11 C70 138.9(13) . .
O17 Zn3 O11 C70 -45.7(13) . .
O404 Zn3 O11 C70 1(5) . .
O402 Zn3 O11 C70 38.7(12) . .
O503 Zn3 O11 C70 -132.5(13) . .
Zn3 O11 C70 N1 -140.2(15) . .
O11 C70 N1 C72 178.9(19) . .
O11 C70 N1 C71 -1(3) . .
O12 Zn3 O17 C67 -58(5) . .
O404 Zn3 O17 C67 77.0(13) . .
O402 Zn3 O17 C67 171.0(13) . .
O503 Zn3 O17 C67 -22.9(13) . .
O11 Zn3 O17 C67 -106.8(13) . .
Zn3 O17 C67 N2 -179.6(12) . .
O17 C67 N2 C68 4(3) . .
O17 C67 N2 C69 177.8(16) . .
O32 C73 N3 C75 175.4(18) . .
O32 C73 N3 C74 -1(3) . .
O9 C76 N4 C78 -178.4(18) . .
O9 C76 N4 C77 -6(3) . .
O34 C79 N5 C81 178.6(19) . .
O34 C79 N5 C80 8(3) . .
O52 C82 N6 C84 -179(2) . .
O52 C82 N6 C83 1(3) . .
O4A C85A N7A C86A 3(5) . .
O4A C85A N7A C87A 180(3) . .
O4B C85B N7B C87B 151(7) . .
O4B C85B N7B C86B -15(10) . .
