#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:50:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178980 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120317.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_4120317
loop_
_publ_author_name
'Drew A. Fowler'
'Asanka S. Rathnayake'
'Stuart Kennedy'
'Harshita Kumari'
'Christine M. Beavers'
'Simon J. Teat'
'Jerry L. Atwood'
_publ_section_title
;
 Introducing Defects into Metal-Seamed Nanocapsules Using Mixed
 Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12184
_journal_page_last               12187
_journal_paper_doi               10.1021/ja404392m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C120 H136 N7 O27 Zn7'
_chemical_formula_weight         2565.95
_chemical_name_common            30dfmj12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 92.259(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.1386(10)
_cell_length_b                   25.5863(8)
_cell_length_c                   16.7148(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.19
_cell_volume                     12452.0(7)
_computing_cell_refinement       'Bruker SAINTv7.34a'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINTv7.34a'
_computing_molecular_graphics
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48570
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.890
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4185
_refine_ls_wR_factor_ref         0.4372
_reflns_number_gt                8046
_reflns_number_total             10678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404392m_si_001.cif
_cod_data_source_block           30dfmj12
_cod_database_code               4120317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn -0.10696(7) 0.63466(6) 0.56838(11) 0.1155(6) Uani 1 1 d . . .
O1 O -0.0698(3) 0.7502(3) 0.4709(4) 0.0864(18) Uani 1 1 d . . .
C1 C 0.0424(3) 0.8123(4) 0.4682(6) 0.076(2) Uani 1 1 d . F .
H1 H 0.0733 0.8044 0.4567 0.091 Uiso 1 1 calc R . .
O1M O 0.0460(7) 0.7547(8) 0.7266(13) 0.060(5) Uiso 0.25 1 d PD A -4
H1M H 0.0298 0.7402 0.6923 0.072 Uiso 0.25 1 d P B -4
C1M C 0.030(2) 0.742(3) 0.804(2) 0.111(17) Uiso 0.25 1 d PD A -4
H1M1 H -0.0007 0.7532 0.8107 0.167 Uiso 0.25 1 d P C -4
H1M2 H 0.0510 0.7557 0.8465 0.167 Uiso 0.25 1 d P D -4
H1M3 H 0.0311 0.7022 0.8097 0.167 Uiso 0.25 1 d P E -4
O1N O -0.1474(6) 0.6358(6) 0.4598(14) 0.113(6) Uani 0.50 1 d P F 2
N1N N -0.1778(9) 0.6169(8) 0.4758(14) 0.103(6) Uani 0.50 1 d P F 2
N1P N -0.0886(6) 0.5572(5) 0.5514(10) 0.078(4) Uani 0.50 1 d P F .
C1P C -0.0882(10) 0.5207(9) 0.6116(17) 0.115(10) Uani 0.50 1 d P . .
H1P H -0.0982 0.5317 0.6623 0.138 Uiso 0.50 1 calc PR F .
Zn2 Zn 0.0000 0.96730(5) 0.7500 0.0829(6) Uani 1 2 d S . .
O2 O -0.0871(2) 0.8429(3) 0.5375(4) 0.0794(16) Uani 1 1 d . . .
C2 C 0.0096(4) 0.7728(4) 0.4579(5) 0.078(3) Uani 1 1 d . F .
O2M O 0.0177(11) 0.7488(14) 0.6919(17) 0.094(8) Uiso 0.25 1 d PD G -1
H2M H 0.0069 0.7774 0.6909 0.113 Uiso 0.25 1 d P H -1
C2M C 0.0226(14) 0.7299(16) 0.772(2) 0.073(9) Uiso 0.25 1 d PD G -1
H2M1 H 0.0385 0.7581 0.8064 0.110 Uiso 0.25 1 d P I -1
H2M2 H 0.0421 0.6988 0.7768 0.110 Uiso 0.25 1 d P J -1
H2M3 H -0.0070 0.7236 0.7939 0.110 Uiso 0.25 1 d P K -1
O2N O -0.1839(6) 0.6036(7) 0.5442(13) 0.111(5) Uani 0.50 1 d P F 2
N2P N 0.0000 1.0471(4) 0.7500 0.089(4) Uani 1 2 d S . .
C2P C -0.0766(14) 0.4779(13) 0.6058(16) 0.135(12) Uani 0.50 1 d P F .
H2P H -0.0780 0.4551 0.6505 0.161 Uiso 0.50 1 calc PR . .
Zn3 Zn 0.08776(4) 0.91126(4) 0.90119(8) 0.0820(5) Uani 1 1 d . . .
O3 O -0.0248(2) 0.9191(2) 0.5479(4) 0.0790(17) Uani 1 1 d . . .
C3 C -0.0339(3) 0.7850(4) 0.4797(5) 0.073(2) Uani 1 1 d . . .
O3M O 0.0355(8) 0.7931(10) 0.7128(17) 0.076(6) Uiso 0.25 1 d PD L -2
H3M H 0.0460 0.7894 0.7629 0.091 Uiso 0.25 1 d P M -2
C3M C -0.0324(14) 0.796(2) 0.699(3) 0.097(12) Uiso 0.25 1 d PD N -3
H3M1 H -0.0397 0.7854 0.7537 0.145 Uiso 0.25 1 d P O -3
H3M2 H -0.0507 0.7757 0.6603 0.145 Uiso 0.25 1 d P P -3
H3M3 H -0.0396 0.8335 0.6924 0.145 Uiso 0.25 1 d P Q -3
O3N O -0.2194(10) 0.6203(14) 0.4299(14) 0.177(13) Uani 0.50 1 d P F 2
N3P N 0.1319(3) 0.9493(4) 0.9794(6) 0.093(3) Uani 1 1 d . . .
C3P C -0.0598(11) 0.4582(10) 0.5300(17) 0.116(9) Uani 0.50 1 d P . .
H3P H -0.0506 0.4229 0.5237 0.140 Uiso 0.50 1 calc PR F .
Zn4 Zn 0.12616(4) 0.77801(5) 0.97178(8) 0.0846(5) Uani 1 1 d . . .
O4 O 0.0303(2) 0.9536(2) 0.6440(5) 0.0828(19) Uani 1 1 d . . .
C4 C -0.0450(3) 0.8329(4) 0.5103(6) 0.076(2) Uani 1 1 d . . .
O4M O 0.0139(14) 0.7833(19) 0.679(3) 0.124(12) Uiso 0.25 1 d PD N -3
H4M H 0.0190 0.7671 0.6491 0.149 Uiso 0.25 1 d P R -3
C4M C -0.0085(10) 0.8179(15) 0.713(2) 0.074(8) Uiso 0.25 1 d PD L -2
H4M1 H -0.0074 0.8507 0.7378 0.110 Uiso 0.25 1 d P S -2
H4M2 H -0.0294 0.7935 0.7429 0.110 Uiso 0.25 1 d P T -2
H4M3 H -0.0203 0.8189 0.6575 0.110 Uiso 0.25 1 d P U -2
N4P N 0.1739(3) 0.7910(4) 1.0596(5) 0.093(3) Uani 1 1 d D . .
C4P C -0.0583(11) 0.4901(9) 0.475(3) 0.133(12) Uani 0.50 1 d P F .
H4P H -0.0476 0.4788 0.4247 0.160 Uiso 0.50 1 calc PR . .
O5 O 0.0615(2) 0.9373(2) 0.7942(4) 0.0797(17) Uani 1 1 d . V .
C5 C -0.0111(3) 0.8718(4) 0.5157(6) 0.074(2) Uani 1 1 d . V .
C5P C -0.0722(10) 0.5435(7) 0.4831(13) 0.099(7) Uani 0.50 1 d P . .
H5P H -0.0695 0.5679 0.4406 0.119 Uiso 0.50 1 calc PR F .
O6 O 0.1377(2) 0.8837(3) 0.8299(4) 0.0819(17) Uani 1 1 d . . .
C6 C 0.0328(3) 0.8617(4) 0.4937(6) 0.075(2) Uani 1 1 d . . .
C6P C -0.0215(5) 1.0745(4) 0.8058(6) 0.091(3) Uani 1 1 d . . .
H6P H -0.0367 1.0558 0.8463 0.109 Uiso 1 1 calc R . .
O7 O 0.1631(2) 0.7988(3) 0.8740(4) 0.0845(18) Uani 1 1 d . . .
C7 C 0.0705(3) 0.9026(4) 0.5068(7) 0.086(3) Uani 0.60 1 d PU V 1
H7 H 0.0551 0.9374 0.5022 0.103 Uiso 0.60 1 calc PR V 1
C7P C -0.0227(6) 1.1274(5) 0.8073(7) 0.121(5) Uani 1 1 d . . .
H7P H -0.0386 1.1464 0.8464 0.145 Uiso 1 1 calc R . .
O8 O 0.1298(3) 0.7093(3) 0.9134(5) 0.097(2) Uani 1 1 d . . .
C8 C 0.1279(3) 0.8674(4) 0.6143(7) 0.083(3) Uani 1 1 d . V .
H8 H 0.1424 0.8493 0.5727 0.099 Uiso 1 1 calc R . .
C8P C 0.0000 1.1506(7) 0.7500 0.143(10) Uani 1 2 d S . .
H8P H 0.0000 1.1877 0.7500 0.171 Uiso 1 2 calc SR . .
O9 O 0.1155(4) 0.6290(3) 0.8082(5) 0.108(3) Uani 1 1 d . . .
C9 C 0.0899(3) 0.8985(4) 0.5926(6) 0.078(2) Uani 1 1 d . . .
C9P C 0.1768(5) 0.9466(8) 0.9719(13) 0.158(9) Uani 1 1 d . . .
H9P H 0.1878 0.9336 0.9229 0.189 Uiso 1 1 calc R . .
O10 O 0.0537(4) 0.5925(3) 0.7092(6) 0.119(3) Uani 1 1 d . W .
H10 H 0.0732 0.6078 0.7399 0.143 Uiso 1 1 d . . .
C10 C 0.0686(3) 0.9229(4) 0.6568(7) 0.081(3) Uani 1 1 d . V .
C10P C 0.2093(5) 0.9615(8) 1.0316(12) 0.152(8) Uani 1 1 d . . .
H10P H 0.2412 0.9583 1.0230 0.182 Uiso 1 1 calc R . .
O11 O -0.0499(3) 0.6611(3) 0.5126(5) 0.095(2) Uani 1 1 d . F .
C11 C 0.0846(3) 0.9166(4) 0.7366(7) 0.080(3) Uani 1 1 d . . .
C11P C 0.1937(5) 0.9820(6) 1.1067(11) 0.120(5) Uani 1 1 d . . .
H11P H 0.2143 0.9895 1.1507 0.144 Uiso 1 1 calc R . .
C12 C 0.1244(3) 0.8874(4) 0.7509(7) 0.080(3) Uani 1 1 d . V .
C12P C 0.1477(4) 0.9897(4) 1.1101(6) 0.087(3) Uani 1 1 d . . .
H12P H 0.1358 1.0083 1.1538 0.104 Uiso 1 1 calc R . .
C13 C 0.1458(3) 0.8608(4) 0.6902(6) 0.075(2) Uani 1 1 d . . .
C13P C 0.1174(4) 0.9703(4) 1.0493(6) 0.082(3) Uani 1 1 d . . .
H13P H 0.0853 0.9719 1.0572 0.099 Uiso 1 1 calc R . .
C14 C 0.1853(3) 0.8237(5) 0.7100(7) 0.089(3) Uani 0.50 1 d P V 1
H14 H 0.2013 0.8390 0.7586 0.107 Uiso 0.50 1 calc PR V 1
C14P C 0.1639(17) 0.819(2) 1.129(2) 0.137(16) Uiso 0.33 1 d PD W 3
H14P H 0.1345 0.8344 1.1339 0.165 Uiso 0.33 1 calc PR W 3
C14Q C 0.1793(13) 0.8409(10) 1.093(2) 0.108(11) Uiso 0.34 1 d PD W 2
H14Q H 0.1622 0.8699 1.0726 0.130 Uiso 0.34 1 calc PR W 2
C14R C 0.2139(9) 0.8163(15) 1.0458(18) 0.115(13) Uiso 0.33 1 d PD W 1
H14R H 0.2174 0.8303 0.9937 0.138 Uiso 0.33 1 calc PR W 1
C15 C 0.1588(3) 0.7286(5) 0.6814(6) 0.085(3) Uani 1 1 d . V .
H15 H 0.1640 0.7346 0.6264 0.102 Uiso 1 1 calc R . .
C15P C 0.1978(10) 0.824(3) 1.190(3) 0.143(17) Uiso 0.33 1 d PD W 3
H15P H 0.1911 0.8393 1.2404 0.172 Uiso 0.33 1 calc PR W 3
C15Q C 0.2113(14) 0.8465(14) 1.159(3) 0.121(13) Uiso 0.34 1 d PD W 2
H15Q H 0.2119 0.8773 1.1903 0.146 Uiso 0.34 1 calc PR W 2
C15R C 0.2492(11) 0.8233(19) 1.1007(17) 0.17(3) Uiso 0.33 1 d PD W 1
H15R H 0.2773 0.8393 1.0873 0.203 Uiso 0.33 1 calc PR W 1
C16 C 0.1683(3) 0.7702(4) 0.7368(6) 0.078(2) Uani 1 1 d . . .
C16P C 0.2418(5) 0.8058(9) 1.1755(10) 0.156(8) Uani 1 1 d DU . .
H16P H 0.2621 0.8154 1.2188 0.187 Uiso 1 1 calc R W 1
C17 C 0.1575(3) 0.7621(5) 0.8143(7) 0.086(3) Uani 1 1 d . V .
C17P C 0.2536(11) 0.800(2) 1.0962(13) 0.112(12) Uiso 0.33 1 d PD W 3
H17P H 0.2849 0.8011 1.0825 0.134 Uiso 0.33 1 calc PR W 3
C17Q C 0.2273(14) 0.7562(12) 1.154(2) 0.112(11) Uiso 0.34 1 d PD W 2
H17Q H 0.2393 0.7272 1.1829 0.135 Uiso 0.34 1 calc PR W 2
C17R C 0.2046(13) 0.7741(19) 1.188(2) 0.149(19) Uiso 0.33 1 d PD W 1
H17R H 0.2049 0.7532 1.2355 0.179 Uiso 0.33 1 calc PR W 1
C18 C 0.1402(4) 0.7158(4) 0.8375(6) 0.087(3) Uani 1 1 d . V .
C18P C 0.2190(9) 0.7926(13) 1.0369(17) 0.072(7) Uiso 0.33 1 d PD W 3
H18P H 0.2263 0.7887 0.9823 0.087 Uiso 0.33 1 calc PR W 3
C18Q C 0.1962(10) 0.7471(10) 1.0908(18) 0.092(8) Uiso 0.34 1 d PD W 2
H18Q H 0.1905 0.7131 1.0702 0.111 Uiso 0.34 1 calc PR W 2
C18R C 0.1673(14) 0.772(2) 1.1360(17) 0.25(5) Uiso 0.33 1 d PD W 1
H18R H 0.1387 0.7575 1.1509 0.301 Uiso 0.33 1 calc PR W 1
C19 C 0.1328(4) 0.6739(5) 0.7813(7) 0.092(3) Uani 1 1 d . . .
C20 C 0.1430(4) 0.6813(4) 0.7028(6) 0.082(3) Uani 1 1 d . V .
C21 C 0.1341(5) 0.6407(5) 0.6410(7) 0.100(3) Uani 1 1 d U . .
H21 H 0.1352 0.6066 0.6702 0.121 Uiso 1 1 calc R W .
C22 C 0.0744(4) 0.6754(4) 0.5388(6) 0.083(3) Uani 1 1 d . . .
H22 H 0.0992 0.6921 0.5138 0.099 Uiso 1 1 calc R W .
C23 C 0.0835(5) 0.6458(4) 0.6053(7) 0.091(3) Uani 1 1 d . W .
C24 C 0.0473(6) 0.6221(5) 0.6398(8) 0.106(4) Uani 1 1 d . . .
C25 C 0.0029(5) 0.6276(4) 0.6103(7) 0.097(3) Uani 1 1 d . F .
H25 H -0.0215 0.6111 0.6367 0.116 Uiso 1 1 calc R . .
C26 C -0.0065(4) 0.6572(4) 0.5414(7) 0.088(3) Uani 1 1 d . . .
C27 C 0.0298(4) 0.6822(4) 0.5062(6) 0.087(3) Uani 1 1 d . F .
C28 C 0.0199(4) 0.7173(5) 0.4321(6) 0.087(3) Uani 1 1 d U . .
H28 H -0.0085 0.7034 0.4040 0.104 Uiso 1 1 calc R F .
C29 C 0.1077(4) 0.9032(5) 0.4504(8) 0.100(3) Uani 0.60 1 d PDU V 1
H29A H 0.0972 0.8786 0.4078 0.120 Uiso 0.60 1 calc PR V 1
H29B H 0.1334 0.8853 0.4796 0.120 Uiso 0.60 1 calc PR V 1
C30 C 0.1305(12) 0.9461(11) 0.4060(17) 0.112(8) Uani 0.40 1 d PDU V 1
H30A H 0.1498 0.9656 0.4459 0.135 Uiso 0.40 1 calc PR V 1
H30B H 0.1060 0.9702 0.3867 0.135 Uiso 0.40 1 calc PR V 1
C30A C 0.0919(5) 0.9239(6) 0.3701(8) 0.069(3) Uani 0.60 1 d PU V 2
H30C H 0.0812 0.9602 0.3774 0.083 Uiso 0.60 1 calc PR V 2
H30D H 0.0651 0.9030 0.3510 0.083 Uiso 0.60 1 calc PR V 2
C31 C 0.1607(16) 0.9351(19) 0.335(2) 0.129(11) Uani 0.40 1 d PDU V 1
H31A H 0.1925 0.9275 0.3544 0.154 Uiso 0.40 1 calc PR V 1
H31B H 0.1616 0.9666 0.3002 0.154 Uiso 0.40 1 calc PR V 1
C31A C 0.1265(7) 0.9241(11) 0.3044(11) 0.094(5) Uani 0.60 1 d PU V 2
H31C H 0.1099 0.9332 0.2535 0.113 Uiso 0.60 1 calc PR V 2
H31D H 0.1382 0.8881 0.2988 0.113 Uiso 0.60 1 calc PR V 2
C32 C 0.1425(16) 0.8886(19) 0.284(2) 0.141(14) Uani 0.40 1 d PDU V 1
H32A H 0.1598 0.8858 0.2354 0.212 Uiso 0.40 1 calc PR V 1
H32B H 0.1099 0.8940 0.2701 0.212 Uiso 0.40 1 calc PR V 1
H32C H 0.1462 0.8563 0.3155 0.212 Uiso 0.40 1 calc PR V 1
C32A C 0.1711(13) 0.963(2) 0.315(2) 0.186(17) Uani 0.60 1 d PU V 2
H32D H 0.1902 0.9599 0.2681 0.279 Uiso 0.60 1 calc PR V 2
H32E H 0.1892 0.9538 0.3633 0.279 Uiso 0.60 1 calc PR V 2
H32F H 0.1604 0.9995 0.3191 0.279 Uiso 0.60 1 calc PR V 2
C33 C 0.2226(4) 0.8220(6) 0.6449(9) 0.120(5) Uani 0.50 1 d P V 1
H33A H 0.2071 0.8157 0.5919 0.144 Uiso 0.50 1 calc PR V 1
H33B H 0.2378 0.8565 0.6429 0.144 Uiso 0.50 1 calc PR V 1
C34 C 0.2582(10) 0.7812(12) 0.659(2) 0.126(11) Uani 0.50 1 d P V 1
H34A H 0.2695 0.7852 0.7154 0.151 Uiso 0.50 1 calc PR V 1
H34B H 0.2421 0.7471 0.6559 0.151 Uiso 0.50 1 calc PR V 1
C34A C 0.2456(9) 0.8804(13) 0.631(2) 0.127(11) Uani 0.50 1 d P V 2
H34C H 0.2659 0.8770 0.5852 0.152 Uiso 0.50 1 calc PR V 2
H34D H 0.2202 0.9039 0.6134 0.152 Uiso 0.50 1 calc PR V 2
C35 C 0.2943(18) 0.777(2) 0.616(3) 0.173(15) Uiso 0.50 1 d P V 1
H35A H 0.3034 0.8116 0.5966 0.207 Uiso 0.50 1 calc PR V 1
H35B H 0.3202 0.7624 0.6497 0.207 Uiso 0.50 1 calc PR V 1
C35A C 0.2702(15) 0.9062(16) 0.690(3) 0.152(12) Uiso 0.50 1 d PD V 2
H35C H 0.2923 0.8816 0.7159 0.182 Uiso 0.50 1 calc PR V 2
H35D H 0.2490 0.9184 0.7306 0.182 Uiso 0.50 1 calc PR V 2
C36 C 0.285(3) 0.747(3) 0.558(5) 0.25(3) Uiso 0.50 1 d P V 1
H36A H 0.3088 0.7502 0.5186 0.376 Uiso 0.50 1 calc PR V 1
H36B H 0.2551 0.7562 0.5336 0.376 Uiso 0.50 1 calc PR V 1
H36C H 0.2841 0.7106 0.5773 0.376 Uiso 0.50 1 calc PR V 1
C36A C 0.297(2) 0.954(2) 0.658(4) 0.21(2) Uiso 0.50 1 d PD V 2
H36D H 0.3133 0.9713 0.7026 0.313 Uiso 0.50 1 calc PR V 2
H36E H 0.2753 0.9783 0.6316 0.313 Uiso 0.50 1 calc PR V 2
H36F H 0.3191 0.9418 0.6192 0.313 Uiso 0.50 1 calc PR V 2
C37 C 0.1691(5) 0.6359(6) 0.5756(9) 0.118(3) Uani 1 1 d U W .
H37A H 0.1582 0.6099 0.5353 0.142 Uiso 1 1 calc R . .
H37B H 0.1722 0.6699 0.5482 0.142 Uiso 1 1 calc R . .
C38 C 0.2148(7) 0.6193(7) 0.6107(11) 0.142(4) Uani 1 1 d DU . .
H38A H 0.2252 0.6469 0.6487 0.171 Uiso 1 1 calc R W .
H38B H 0.2366 0.6192 0.5667 0.171 Uiso 1 1 calc R . .
C41 C 0.0596(5) 0.7150(6) 0.3706(6) 0.108(4) Uani 1 1 d U F .
H41A H 0.0548 0.7433 0.3306 0.130 Uiso 1 1 calc R . .
H41B H 0.0894 0.7213 0.3994 0.130 Uiso 1 1 calc R . .
C42 C 0.0613(6) 0.6654(8) 0.3294(10) 0.140(5) Uani 1 1 d U . .
H42A H 0.0297 0.6540 0.3138 0.168 Uiso 1 1 calc R F .
H42B H 0.0750 0.6387 0.3660 0.168 Uiso 1 1 calc R . .
C43 C 0.0910(7) 0.6696(11) 0.2511(13) 0.170(8) Uani 1 1 d U F .
H43A H 0.0749 0.6917 0.2104 0.204 Uiso 1 1 calc R . .
H43B H 0.1212 0.6857 0.2649 0.204 Uiso 1 1 calc R . .
C44 C 0.0972(11) 0.6191(14) 0.2209(17) 0.221(12) Uani 1 1 d U . .
H44A H 0.1161 0.6207 0.1739 0.331 Uiso 1 1 calc R F .
H44B H 0.0672 0.6040 0.2056 0.331 Uiso 1 1 calc R . .
H44C H 0.1124 0.5973 0.2621 0.331 Uiso 1 1 calc R . .
C7A C 0.0705(3) 0.9026(4) 0.5068(7) 0.086(3) Uani 0.40 1 d PU V 2
H7A H 0.0551 0.9374 0.5022 0.103 Uiso 0.40 1 calc PR V 2
C29A C 0.1077(4) 0.9032(5) 0.4504(8) 0.100(3) Uani 0.40 1 d PU V 2
H29C H 0.1196 0.8673 0.4441 0.120 Uiso 0.40 1 calc PR V 2
H29D H 0.1331 0.9253 0.4723 0.120 Uiso 0.40 1 calc PR V 2
C39 C 0.2200(9) 0.5671(8) 0.6543(14) 0.174(5) Uiso 1 1 d DU W .
H39A H 0.2528 0.5577 0.6505 0.209 Uiso 1 1 calc R . .
H39B H 0.2156 0.5753 0.7114 0.209 Uiso 1 1 calc R . .
C40 C 0.1941(13) 0.5169(11) 0.639(2) 0.262(13) Uiso 1 1 d DU . .
H40A H 0.2116 0.4876 0.6624 0.393 Uiso 1 1 calc R W .
H40B H 0.1897 0.5115 0.5810 0.393 Uiso 1 1 calc R . .
H40C H 0.1641 0.5190 0.6632 0.393 Uiso 1 1 calc R . .
C14A C 0.1853(3) 0.8237(5) 0.7100(7) 0.089(3) Uani 0.50 1 d P V 2
H14A H 0.2013 0.8390 0.7586 0.107 Uiso 0.50 1 calc PR V 2
C33A C 0.2226(4) 0.8220(6) 0.6449(9) 0.120(5) Uani 0.50 1 d P V 2
H33C H 0.2083 0.8094 0.5937 0.144 Uiso 0.50 1 calc PR V 2
H33D H 0.2470 0.7970 0.6617 0.144 Uiso 0.50 1 calc PR V 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Zn Zn 0.1940 1.6718
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O8 Zn1 O11 92.0(3) 2_556 .
O8 Zn1 N1P 175.8(5) 2_556 .
O11 Zn1 N1P 92.0(4) . .
O8 Zn1 O9 82.3(3) 2_556 2_556
O11 Zn1 O9 126.9(4) . 2_556
N1P Zn1 O9 96.3(5) . 2_556
O8 Zn1 O1N 86.6(5) 2_556 .
O11 Zn1 O1N 92.3(7) . .
N1P Zn1 O1N 91.9(6) . .
O9 Zn1 O1N 139.4(7) 2_556 .
O8 Zn1 O2N 91.5(5) 2_556 .
O11 Zn1 O2N 143.3(6) . .
N1P Zn1 O2N 84.5(6) . .
O9 Zn1 O2N 89.8(6) 2_556 .
O1N Zn1 O2N 51.4(8) . .
C3 O1 Zn4 110.0(6) . 2_556
C6 C1 C2 124.1(8) . .
C6 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1M O1M H1M 109.0 . .
C1M O1M H2M 100.4 . .
H1M O1M H2M 56.5 . .
C1M O1M H2M1 19.6 . .
H1M O1M H2M1 127.1 . .
H2M O1M H2M1 103.4 . .
C1M O1M H3M 70.4 . .
H1M O1M H3M 139.1 . .
H2M O1M H3M 83.0 . .
H2M1 O1M H3M 52.5 . .
O1M C1M H1M1 113.5 . .
O1M C1M H1M2 110.7 . .
H1M1 C1M H1M2 112.0 . .
O1M C1M H1M3 107.2 . .
H1M1 C1M H1M3 108.6 . .
H1M2 C1M H1M3 104.4 . .
O1M C1M H2M1 72.7 . .
H1M1 C1M H2M1 104.4 . .
H1M2 C1M H2M1 47.1 . .
H1M3 C1M H2M1 143.4 . .
O1M C1M H2M2 76.3 . .
H1M1 C1M H2M2 126.4 . .
H1M2 C1M H2M2 112.3 . .
H1M3 C1M H2M2 31.1 . .
H2M1 C1M H2M2 127.8 . .
O1M C1M H2M3 107.4 . .
H1M1 C1M H2M3 44.4 . .
H1M2 C1M H2M3 141.4 . .
H1M3 C1M H2M3 69.0 . .
H2M1 C1M H2M3 147.2 . .
H2M2 C1M H2M3 82.1 . .
O1M C1M H3M 43.6 . .
H1M1 C1M H3M 98.0 . .
H1M2 C1M H3M 81.2 . .
H1M3 C1M H3M 147.8 . .
H2M1 C1M H3M 34.5 . .
H2M2 C1M H3M 117.1 . .
H2M3 C1M H3M 125.4 . .
N1N O1N Zn1 103(2) . .
O1N N1N O2N 122(3) . .
O1N N1N O3N 123(3) . .
O2N N1N O3N 112(2) . .
C5P N1P C1P 117.8(17) . .
C5P N1P Zn1 118.8(14) . .
C1P N1P Zn1 122.9(12) . .
C2P C1P N1P 125(2) . .
C2P C1P H1P 117.3 . .
N1P C1P H1P 117.3 . .
O4 Zn2 O4 160.2(4) . 2_556
O4 Zn2 N2P 99.92(18) . .
O4 Zn2 N2P 99.92(18) 2_556 .
O4 Zn2 O5 81.2(3) . .
O4 Zn2 O5 91.4(3) 2_556 .
N2P Zn2 O5 111.90(17) . .
O4 Zn2 O5 91.4(3) . 2_556
O4 Zn2 O5 81.2(3) 2_556 2_556
N2P Zn2 O5 111.90(17) . 2_556
O5 Zn2 O5 136.2(3) . 2_556
C4 O2 Zn4 109.6(6) . 2_556
C4 O2 Zn3 111.2(6) . 2_556
Zn4 O2 Zn3 137.1(3) 2_556 2_556
C3 C2 C1 116.0(9) . .
C3 C2 C28 118.9(10) . .
C1 C2 C28 124.8(9) . .
C2M O2M H1M 75.7 . .
C2M O2M H2M 110.8 . .
H1M O2M H2M 145.2 . .
C2M O2M H4M 164.3 . .
H1M O2M H4M 103.8 . .
H2M O2M H4M 60.7 . .
O2M C2M H1M 16.8 . .
O2M C2M H1M1 108.6 . .
H1M C2M H1M1 124.6 . .
O2M C2M H1M3 149.9 . .
H1M C2M H1M3 135.6 . .
H1M1 C2M H1M3 99.5 . .
O2M C2M H2M1 108.3 . .
H1M C2M H2M1 108.8 . .
H1M1 C2M H2M1 65.0 . .
H1M3 C2M H2M1 93.2 . .
O2M C2M H2M2 112.5 . .
H1M C2M H2M2 96.8 . .
H1M1 C2M H2M2 138.5 . .
H1M3 C2M H2M2 39.1 . .
H2M1 C2M H2M2 106.2 . .
O2M C2M H2M3 110.6 . .
H1M C2M H2M3 124.5 . .
H1M1 C2M H2M3 46.0 . .
H1M3 C2M H2M3 81.1 . .
H2M1 C2M H2M3 107.8 . .
H2M2 C2M H2M3 111.1 . .
N1N O2N Zn1 84.0(15) . .
C6P N2P C6P 117.1(12) 2_556 .
C6P N2P Zn2 121.4(6) 2_556 .
C6P N2P Zn2 121.4(6) . .
C1P C2P C3P 121(3) . .
C1P C2P H2P 119.7 . .
C3P C2P H2P 119.7 . .
O2 Zn3 O5 135.8(3) 2_556 .
O2 Zn3 O6 91.1(3) 2_556 .
O5 Zn3 O6 81.5(3) . .
O2 Zn3 N3P 96.1(4) 2_556 .
O5 Zn3 N3P 127.8(4) . .
O6 Zn3 N3P 95.3(3) . .
O2 Zn3 O3 81.3(3) 2_556 2_556
O5 Zn3 O3 91.2(3) . 2_556
O6 Zn3 O3 160.1(3) . 2_556
N3P Zn3 O3 103.7(3) . 2_556
C5 O3 Zn3 110.4(5) . 2_556
C2 C3 C4 122.6(10) . .
C2 C3 O1 122.1(9) . .
C4 C3 O1 115.3(8) . .
C4M O3M H1M 109.2 . .
C4M O3M H2M 55.5 . .
H1M O3M H2M 54.9 . .
C4M O3M H3M 109.0 . .
H1M O3M H3M 99.3 . .
H2M O3M H3M 124.5 . .
C4M O3M H4M 85.7 . .
H1M O3M H4M 44.5 . .
H2M O3M H4M 39.0 . .
H3M O3M H4M 143.6 . .
O4M C3M H2M 11.3 . .
O4M C3M H3M1 112.6 . .
H2M C3M H3M1 102.8 . .
O4M C3M H3M2 103.0 . .
H2M C3M H3M2 101.9 . .
H3M1 C3M H3M2 109.2 . .
O4M C3M H3M3 113.4 . .
H2M C3M H3M3 123.6 . .
H3M1 C3M H3M3 108.3 . .
H3M2 C3M H3M3 110.2 . .
O4M C3M H4M2 97.4 . .
H2M C3M H4M2 89.8 . .
H3M1 C3M H4M2 22.2 . .
H3M2 C3M H4M2 130.3 . .
H3M3 C3M H4M2 102.0 . .
O4M C3M H4M3 67.2 . .
H2M C3M H4M3 78.5 . .
H3M1 C3M H4M3 156.2 . .
H3M2 C3M H4M3 93.5 . .
H3M3 C3M H4M3 55.0 . .
H4M2 C3M H4M3 136.2 . .
C9P N3P C13P 116.3(11) . .
C9P N3P Zn3 120.9(8) . .
C13P N3P Zn3 121.7(7) . .
C4P C3P C2P 116(2) . .
C4P C3P H3P 121.9 . .
C2P C3P H3P 121.9 . .
N4P Zn4 O8 116.7(4) . .
N4P Zn4 O2 107.0(4) . 2_556
O8 Zn4 O2 136.2(3) . 2_556
N4P Zn4 O1 105.0(3) . 2_556
O8 Zn4 O1 89.0(3) . 2_556
O2 Zn4 O1 82.1(3) 2_556 2_556
N4P Zn4 O7 99.7(3) . .
O8 Zn4 O7 78.6(3) . .
O2 Zn4 O7 92.2(3) 2_556 .
O1 Zn4 O7 155.3(3) 2_556 .
C10 O4 Zn2 109.9(7) . .
O2 C4 C3 121.9(9) . .
O2 C4 C5 119.4(8) . .
C3 C4 C5 118.7(8) . .
C3M O4M H1M 121.5 . .
C3M O4M H2M 49.4 . .
H1M O4M H2M 73.7 . .
C3M O4M H4M 122.9 . .
H1M O4M H4M 58.9 . .
H2M O4M H4M 109.1 . .
C3M O4M H4M3 40.3 . .
H1M O4M H4M3 155.3 . .
H2M O4M H4M3 89.6 . .
H4M O4M H4M3 112.4 . .
O3M C4M H2M 42.8 . .
O3M C4M H3M1 109.2 . .
H2M C4M H3M1 84.1 . .
O3M C4M H3M3 160.9 . .
H2M C4M H3M3 124.9 . .
H3M1 C4M H3M3 79.4 . .
O3M C4M H4M1 112.4 . .
H2M C4M H4M1 155.1 . .
H3M1 C4M H4M1 108.4 . .
H3M3 C4M H4M1 79.4 . .
O3M C4M H4M2 106.3 . .
H2M C4M H4M2 82.0 . .
H3M1 C4M H4M2 3.0 . .
H3M3 C4M H4M2 82.3 . .
H4M1 C4M H4M2 109.5 . .
O3M C4M H4M3 107.3 . .
H2M C4M H4M3 81.9 . .
H3M1 C4M H4M3 105.3 . .
H3M3 C4M H4M3 53.6 . .
H4M1 C4M H4M3 113.9 . .
H4M2 C4M H4M3 107.0 . .
C14R N4P C18P 27.1(17) . .
C14R N4P C18Q 93(2) . .
C18P N4P C18Q 72(2) . .
C14R N4P C18R 118.4(19) . .
C18P N4P C18R 115(2) . .
C18Q N4P C18R 56(3) . .
C14R N4P C14P 96(3) . .
C18P N4P C14P 116(3) . .
C18Q N4P C14P 102(3) . .
C18R N4P C14P 52(3) . .
C14R N4P C14Q 63(2) . .
C18P N4P C14Q 89(2) . .
C18Q N4P C14Q 123(2) . .
C18R N4P C14Q 89(3) . .
C14P N4P C14Q 39(3) . .
C14R N4P Zn4 121.8(14) . .
C18P N4P Zn4 116.2(12) . .
C18Q N4P Zn4 116.2(13) . .
C18R N4P Zn4 119.7(16) . .
C14P N4P Zn4 122(2) . .
C14Q N4P Zn4 120.4(15) . .
C3P C4P C5P 123(3) . .
C3P C4P H4P 118.7 . .
C5P C4P H4P 118.7 . .
C11 O5 Zn3 109.1(6) . .
C11 O5 Zn2 110.7(7) . .
Zn3 O5 Zn2 137.0(3) . .
C6 C5 O3 123.6(9) . .
C6 C5 C4 120.8(9) . .
O3 C5 C4 115.5(7) . .
N1P C5P C4P 117(2) . .
N1P C5P H5P 121.4 . .
C4P C5P H5P 121.4 . .
C12 O6 Zn3 111.1(5) . .
C1 C6 C5 117.6(9) . .
C1 C6 C7 121.6(8) . .
C5 C6 C7 120.4(9) . .
N2P C6P C7P 123.2(11) . .
N2P C6P H6P 118.4 . .
C7P C6P H6P 118.4 . .
C17 O7 Zn4 110.3(7) . .
C29 C7 C9 110.5(9) . .
C29 C7 C6 117.5(11) . .
C9 C7 C6 109.1(7) . .
C29 C7 H7 106.4 . .
C9 C7 H7 106.4 . .
C6 C7 H7 106.4 . .
C8P C7P C6P 114.9(13) . .
C8P C7P H7P 122.6 . .
C6P C7P H7P 122.6 . .
C18 O8 Zn4 111.8(7) . .
C18 O8 Zn1 110.3(7) . 2_556
Zn4 O8 Zn1 135.8(4) . 2_556
C13 C8 C9 125.6(9) . .
C13 C8 H8 117.2 . .
C9 C8 H8 117.2 . .
C7P C8P C7P 126.7(17) 2_556 .
C7P C8P H8P 116.6 2_556 .
C7P C8P H8P 116.6 . .
C19 O9 Zn1 109.4(7) . 2_556
C8 C9 C10 114.9(10) . .
C8 C9 C7 122.9(9) . .
C10 C9 C7 122.0(9) . .
N3P C9P C10P 124.1(13) . .
N3P C9P H9P 118.0 . .
C10P C9P H9P 118.0 . .
C24 O10 H10 108.4 . .
O4 C10 C11 116.8(8) . .
O4 C10 C9 120.9(11) . .
C11 C10 C9 122.3(9) . .
C9P C10P C11P 119.4(13) . .
C9P C10P H10P 120.3 . .
C11P C10P H10P 120.3 . .
C26 O11 Zn1 125.7(7) . .
O5 C11 C12 122.7(11) . .
O5 C11 C10 119.3(9) . .
C12 C11 C10 117.9(9) . .
C12P C11P C10P 115.5(13) . .
C12P C11P H11P 122.3 . .
C10P C11P H11P 122.3 . .
O6 C12 C13 123.7(9) . .
O6 C12 C11 113.9(9) . .
C13 C12 C11 122.1(11) . .
C11P C12P C13P 120.7(10) . .
C11P C12P H12P 119.6 . .
C13P C12P H12P 119.6 . .
C8 C13 C12 116.9(9) . .
C8 C13 C14 122.6(9) . .
C12 C13 C14 120.3(10) . .
N3P C13P C12P 123.3(10) . .
N3P C13P H13P 118.4 . .
C12P C13P H13P 118.4 . .
C13 C14 C16 111.9(8) . .
C13 C14 C33 113.9(10) . .
C16 C14 C33 114.8(9) . .
C13 C14 H14 105.0 . .
C16 C14 H14 105.0 . .
C33 C14 H14 105.0 . .
N4P C14P C15P 119(4) . .
N4P C14P H14P 120.4 . .
C15P C14P H14P 120.4 . .
N4P C14Q C15Q 117(3) . .
N4P C14Q H14Q 121.3 . .
C15Q C14Q H14Q 121.3 . .
N4P C14R C15R 125(2) . .
N4P C14R H14R 117.4 . .
C15R C14R H14R 117.4 . .
C20 C15 C16 123.8(10) . .
C20 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C16P C15P C14P 118(4) . .
C16P C15P H15P 121.2 . .
C14P C15P H15P 121.2 . .
C16P C15Q C14Q 118(3) . .
C16P C15Q H15Q 120.8 . .
C14Q C15Q H15Q 120.8 . .
C16P C15R C14R 116(2) . .
C16P C15R H15R 122.1 . .
C14R C15R H15R 122.1 . .
C17 C16 C15 117.1(10) . .
C17 C16 C14 120.3(10) . .
C15 C16 C14 122.3(9) . .
C15R C16P C17R 119.8(18) . .
C15R C16P C17Q 97(3) . .
C17R C16P C17Q 43(3) . .
C15R C16P C15Q 72(3) . .
C17R C16P C15Q 88(3) . .
C17Q C16P C15Q 117(3) . .
C15R C16P C17P 26(3) . .
C17R C16P C17P 108(3) . .
C17Q C16P C17P 75(3) . .
C15Q C16P C17P 94(3) . .
C15R C16P C15P 104(3) . .
C17R C16P C15P 56(3) . .
C17Q C16P C15P 95(3) . .
C15Q C16P C15P 37(3) . .
C17P C16P C15P 118(3) . .
C15R C16P H16P 120.1 . .
C17R C16P H16P 120.1 . .
C17Q C16P H16P 127.9 . .
C15Q C16P H16P 109.6 . .
C17P C16P H16P 125.8 . .
C15P C16P H16P 109.0 . .
C18 C17 C16 120.7(11) . .
C18 C17 O7 115.2(10) . .
C16 C17 O7 124.1(10) . .
C16P C17P C18P 119(3) . .
C16P C17P H17P 120.3 . .
C18P C17P H17P 120.3 . .
C18Q C17Q C16P 123(3) . .
C18Q C17Q H17Q 118.6 . .
C16P C17Q H17Q 118.6 . .
C18R C17R C16P 122(2) . .
C18R C17R H17R 118.9 . .
C16P C17R H17R 118.9 . .
O8 C18 C17 119.2(10) . .
O8 C18 C19 119.8(11) . .
C17 C18 C19 121.0(10) . .
N4P C18P C17P 118(3) . .
N4P C18P H18P 120.8 . .
C17P C18P H18P 120.8 . .
C17Q C18Q N4P 116(3) . .
C17Q C18Q H18Q 122.1 . .
N4P C18Q H18Q 122.1 . .
C17R C18R N4P 116(2) . .
C17R C18R H18R 122.0 . .
N4P C18R H18R 122.0 . .
O9 C19 C20 122.5(11) . .
O9 C19 C18 118.0(10) . .
C20 C19 C18 119.4(11) . .
C15 C20 C19 117.8(11) . .
C15 C20 C21 119.7(9) . .
C19 C20 C21 122.3(11) . .
C20 C21 C37 116.9(13) . .
C20 C21 C23 110.0(8) . .
C37 C21 C23 112.1(11) . .
C20 C21 H21 105.6 . .
C37 C21 H21 105.6 . .
C23 C21 H21 105.6 . .
C23 C22 C27 122.3(11) . .
C23 C22 H22 118.9 . .
C27 C22 H22 118.9 . .
C22 C23 C24 117.6(13) . .
C22 C23 C21 120.3(11) . .
C24 C23 C21 122.1(11) . .
C23 C24 C25 122.4(13) . .
C23 C24 O10 120.9(14) . .
C25 C24 O10 116.7(13) . .
C24 C25 C26 120.2(13) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
O11 C26 C27 122.6(11) . .
O11 C26 C25 119.2(11) . .
C27 C26 C25 118.2(12) . .
C26 C27 C22 119.3(11) . .
C26 C27 C28 119.2(11) . .
C22 C27 C28 121.6(10) . .
C2 C28 C27 110.4(8) . .
C2 C28 C41 112.1(10) . .
C27 C28 C41 112.6(9) . .
C2 C28 H28 107.1 . .
C27 C28 H28 107.1 . .
C41 C28 H28 107.1 . .
C7 C29 C30 133.1(16) . .
C7 C29 H29A 104.0 . .
C30 C29 H29A 104.0 . .
C7 C29 H29B 104.0 . .
C30 C29 H29B 103.9 . .
H29A C29 H29B 105.4 . .
C29 C30 C31 122(3) . .
C29 C30 H30A 106.8 . .
C31 C30 H30A 106.8 . .
C29 C30 H30B 106.8 . .
C31 C30 H30B 106.8 . .
H30A C30 H30B 106.7 . .
C31A C30A H30C 108.0 . .
C31A C30A H30D 108.0 . .
H30C C30A H30D 107.2 . .
C30 C31 C32 112(4) . .
C30 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
C30 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C30A C31A C32A 118(2) . .
C30A C31A H31C 107.8 . .
C32A C31A H31C 107.8 . .
C30A C31A H31D 107.8 . .
C32A C31A H31D 107.8 . .
H31C C31A H31D 107.1 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C34 C33 C14 114.0(14) . .
C34 C33 H33A 108.7 . .
C14 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C14 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C35 C34 C33 123(3) . .
C35 C34 H34A 106.5 . .
C33 C34 H34A 106.5 . .
C35 C34 H34B 106.5 . .
C33 C34 H34B 106.5 . .
H34A C34 H34B 106.5 . .
C35A C34A H34C 106.6 . .
C35A C34A H34D 106.6 . .
H34C C34A H34D 106.6 . .
C36 C35 C34 109(6) . .
C36 C35 H35A 109.9 . .
C34 C35 H35A 109.9 . .
C36 C35 H35B 109.9 . .
C34 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C34A C35A C36A 113(4) . .
C34A C35A H35C 109.0 . .
C36A C35A H35C 109.0 . .
C34A C35A H35D 109.0 . .
C36A C35A H35D 109.0 . .
H35C C35A H35D 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
C38 C37 C21 110.5(13) . .
C38 C37 H37A 109.5 . .
C21 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C21 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C37 C38 C39 120.4(17) . .
C37 C38 H38A 107.2 . .
C39 C38 H38A 107.2 . .
C37 C38 H38B 107.2 . .
C39 C38 H38B 107.2 . .
H38A C38 H38B 106.9 . .
C42 C41 C28 112.5(14) . .
C42 C41 H41A 109.1 . .
C28 C41 H41A 109.1 . .
C42 C41 H41B 109.1 . .
C28 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
C41 C42 C43 111.1(17) . .
C41 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C44 C43 C42 108(2) . .
C44 C43 H43A 110.1 . .
C42 C43 H43A 110.1 . .
C44 C43 H43B 110.1 . .
C42 C43 H43B 110.1 . .
H43A C43 H43B 108.4 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C40 C39 C38 129(2) . .
C40 C39 H39A 105.1 . .
C38 C39 H39A 105.1 . .
C40 C39 H39B 105.1 . .
C38 C39 H39B 105.1 . .
H39A C39 H39B 105.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 2.049(8) 2_556
Zn1 O11 2.053(8) .
Zn1 N1P 2.076(14) .
Zn1 O9 2.092(9) 2_556
Zn1 O1N 2.13(2) .
Zn1 O2N 2.397(18) .
O1 C3 1.378(13) .
O1 Zn4 2.062(7) 2_556
C1 C6 1.365(14) .
C1 C2 1.397(15) .
C1 H1 0.9500 .
O1M C1M 1.43(2) .
O1M H1M 0.8180 .
O1M H2M 1.3933 .
O1M H2M1 1.3636 .
O1M H3M 1.0764 .
C1M H1M1 0.9370 .
C1M H1M2 0.9926 .
C1M H1M3 1.0331 .
C1M H2M1 0.4801 .
C1M H2M2 1.2604 .
C1M H2M3 1.1753 .
C1M H3M 1.4709 .
O1N N1N 1.05(3) .
N1N O2N 1.21(3) .
N1N O3N 1.41(4) .
N1P C5P 1.30(2) .
N1P C1P 1.37(3) .
C1P C2P 1.15(4) .
C1P H1P 0.9500 .
Zn2 O4 2.041(7) .
Zn2 O4 2.041(7) 2_556
Zn2 N2P 2.043(11) .
Zn2 O5 2.059(7) .
Zn2 O5 2.059(7) 2_556
O2 C4 1.348(11) .
O2 Zn4 2.016(7) 2_556
O2 Zn3 2.028(7) 2_556
C2 C3 1.369(14) .
C2 C28 1.519(16) .
O2M C2M 1.43(2) .
O2M H1M 0.4147 .
O2M H2M 0.7978 .
O2M H4M 0.8582 .
C2M H1M 1.3866 .
C2M H1M1 1.1218 .
C2M H1M3 0.9717 .
C2M H2M1 1.0195 .
C2M H2M2 0.9808 .
C2M H2M3 0.9600 .
N2P C6P 1.341(12) 2_556
N2P C6P 1.341(12) .
C2P C3P 1.46(4) .
C2P H2P 0.9500 .
Zn3 O2 2.028(7) 2_556
Zn3 O5 2.029(8) .
Zn3 O6 2.042(6) .
Zn3 N3P 2.044(9) .
Zn3 O3 2.062(6) 2_556
O3 C5 1.390(12) .
O3 Zn3 2.062(6) 2_556
C3 C4 1.371(14) .
O3M C4M 1.430(19) .
O3M H1M 1.4048 .
O3M H2M 0.9820 .
O3M H3M 0.8860 .
O3M H4M 1.3299 .
C3M O4M 1.44(2) .
C3M H2M 1.2519 .
C3M H3M1 0.9931 .
C3M H3M2 0.9699 .
C3M H3M3 0.9817 .
C3M H4M2 0.7455 .
C3M H4M3 0.9765 .
N3P C9P 1.322(15) .
N3P C13P 1.367(13) .
C3P C4P 1.23(4) .
C3P H3P 0.9500 .
Zn4 N4P 2.010(9) .
Zn4 O8 2.016(8) .
Zn4 O2 2.016(7) 2_556
Zn4 O1 2.062(7) 2_556
Zn4 O7 2.063(7) .
O4 C10 1.374(12) .
C4 C5 1.403(14) .
O4M H1M 1.2110 .
O4M H2M 0.3238 .
O4M H4M 0.6738 .
O4M H4M3 1.3906 .
C4M H2M 1.1908 .
C4M H3M1 1.4278 .
C4M H3M3 1.0326 .
C4M H4M1 0.9389 .
C4M H4M2 1.0194 .
C4M H4M3 0.9706 .
N4P C14R 1.362(19) .
N4P C18P 1.38(3) .
N4P C18Q 1.388(18) .
N4P C18R 1.39(2) .
N4P C14P 1.40(2) .
N4P C14Q 1.400(19) .
C4P C5P 1.43(3) .
C4P H4P 0.9500 .
O5 C11 1.310(12) .
C5 C6 1.371(13) .
C5P H5P 0.9500 .
O6 C12 1.364(14) .
C6 C7 1.525(15) .
C6P C7P 1.354(16) .
C6P H6P 0.9500 .
O7 C17 1.375(14) .
C7 C29 1.465(14) .
C7 C9 1.524(17) .
C7 H7 1.0000 .
C7P C8P 1.326(17) .
C7P H7P 0.9500 .
O8 C18 1.326(13) .
O8 Zn1 2.049(8) 2_556
C8 C13 1.363(16) .
C8 C9 1.401(14) .
C8 H8 0.9500 .
C8P C7P 1.326(17) 2_556
C8P H8P 0.9500 .
O9 C19 1.340(15) .
O9 Zn1 2.092(9) 2_556
C9 C10 1.406(14) .
C9P C10P 1.40(2) .
C9P H9P 0.9500 .
O10 C24 1.393(16) .
O10 H10 0.8458 .
C10 C11 1.405(16) .
C10P C11P 1.45(2) .
C10P H10P 0.9500 .
O11 C26 1.339(14) .
C11 C12 1.392(14) .
C11P C12P 1.359(17) .
C11P H11P 0.9500 .
C12 C13 1.389(14) .
C12P C13P 1.409(17) .
C12P H12P 0.9500 .
C13 C14 1.517(14) .
C13P H13P 0.9500 .
C14 C16 1.528(16) .
C14 C33 1.569(14) .
C14 H14 1.0000 .
C14P C15P 1.41(2) .
C14P H14P 0.9500 .
C14Q C15Q 1.42(2) .
C14Q H14Q 0.9500 .
C14R C15R 1.365(19) .
C14R H14R 0.9500 .
C15 C20 1.349(16) .
C15 C16 1.431(15) .
C15 H15 0.9500 .
C15P C16P 1.39(2) .
C15P H15P 0.9500 .
C15Q C16P 1.388(19) .
C15Q H15Q 0.9500 .
C15R C16P 1.353(19) .
C15R H15R 0.9500 .
C16 C17 1.361(15) .
C16P C17R 1.377(19) .
C16P C17Q 1.383(19) .
C16P C17P 1.389(19) .
C16P H16P 0.9500 .
C17 C18 1.349(17) .
C17P C18P 1.399(19) .
C17P H17P 0.9500 .
C17Q C18Q 1.377(19) .
C17Q H17Q 0.9500 .
C17R C18R 1.372(19) .
C17R H17R 0.9500 .
C18 C19 1.436(17) .
C18P H18P 0.9500 .
C18Q H18Q 0.9500 .
C18R H18R 0.9500 .
C19 C20 1.369(15) .
C20 C21 1.481(17) .
C21 C37 1.530(19) .
C21 C23 1.575(18) .
C21 H21 1.0000 .
C22 C23 1.362(15) .
C22 C27 1.401(16) .
C22 H22 0.9500 .
C23 C24 1.364(19) .
C24 C25 1.37(2) .
C25 C26 1.397(17) .
C25 H25 0.9500 .
C26 C27 1.385(16) .
C27 C28 1.547(16) .
C28 C41 1.577(16) .
C28 H28 1.0000 .
C29 C30 1.495(18) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.54(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30A C31A 1.52(2) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 C32 1.54(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31A C32A 1.64(4) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33 C34 1.48(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.30(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34A C35A 1.36(5) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35 C36 1.26(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35A C36A 1.55(2) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
C37 C38 1.49(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.526(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C41 C42 1.45(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.60(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.40(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C39 C40 1.507(18) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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
O8 Zn1 O1N N1N -97.2(16) 2_556 .
O11 Zn1 O1N N1N 171.0(16) . .
N1P Zn1 O1N N1N 78.9(16) . .
O9 Zn1 O1N N1N -23.1(19) 2_556 .
O2N Zn1 O1N N1N -2.5(15) . .
Zn1 O1N N1N O2N 5(3) . .
Zn1 O1N N1N O3N 163(2) . .
O8 Zn1 N1P C5P 121(7) 2_556 .
O11 Zn1 N1P C5P -41.3(19) . .
O9 Zn1 N1P C5P -168.7(18) 2_556 .
O1N Zn1 N1P C5P 51(2) . .
O2N Zn1 N1P C5P 102.1(19) . .
O8 Zn1 N1P C1P -67(8) 2_556 .
O11 Zn1 N1P C1P 131.3(19) . .
O9 Zn1 N1P C1P 3.9(19) 2_556 .
O1N Zn1 N1P C1P -136.3(19) . .
O2N Zn1 N1P C1P -85.3(19) . .
C5P N1P C1P C2P -4(5) . .
Zn1 N1P C1P C2P -177(3) . .
C6 C1 C2 C3 -3.8(14) . .
C6 C1 C2 C28 -177.9(9) . .
O1N N1N O2N Zn1 -4(2) . .
O3N N1N O2N Zn1 -164(2) . .
O8 Zn1 O2N N1N 86.6(14) 2_556 .
O11 Zn1 O2N N1N -8.8(18) . .
N1P Zn1 O2N N1N -94.7(14) . .
O9 Zn1 O2N N1N 168.9(14) 2_556 .
O1N Zn1 O2N N1N 2.2(13) . .
O4 Zn2 N2P C6P -7.1(7) . 2_556
O4 Zn2 N2P C6P 172.9(7) 2_556 2_556
O5 Zn2 N2P C6P 77.3(7) . 2_556
O5 Zn2 N2P C6P -102.7(7) 2_556 2_556
O4 Zn2 N2P C6P 172.9(7) . .
O4 Zn2 N2P C6P -7.1(7) 2_556 .
O5 Zn2 N2P C6P -102.7(7) . .
O5 Zn2 N2P C6P 77.3(7) 2_556 .
N1P C1P C2P C3P 1(6) . .
C1 C2 C3 C4 -0.3(13) . .
C28 C2 C3 C4 174.1(9) . .
C1 C2 C3 O1 178.4(8) . .
C28 C2 C3 O1 -7.1(13) . .
Zn4 O1 C3 C2 170.1(7) 2_556 .
Zn4 O1 C3 C4 -11.1(10) 2_556 .
O2 Zn3 N3P C9P 88.4(15) 2_556 .
O5 Zn3 N3P C9P -86.6(16) . .
O6 Zn3 N3P C9P -3.2(15) . .
O3 Zn3 N3P C9P 170.9(15) 2_556 .
O2 Zn3 N3P C13P -79.2(9) 2_556 .
O5 Zn3 N3P C13P 105.8(9) . .
O6 Zn3 N3P C13P -170.8(9) . .
O3 Zn3 N3P C13P 3.3(10) 2_556 .
C1P C2P C3P C4P 1(6) . .
O4 Zn2 O4 C10 -56.4(6) 2_556 .
N2P Zn2 O4 C10 123.6(6) . .
O5 Zn2 O4 C10 12.7(6) . .
O5 Zn2 O4 C10 -123.9(6) 2_556 .
Zn4 O2 C4 C3 1.7(11) 2_556 .
Zn3 O2 C4 C3 168.2(7) 2_556 .
Zn4 O2 C4 C5 -176.1(7) 2_556 .
Zn3 O2 C4 C5 -9.6(11) 2_556 .
C2 C3 C4 O2 -174.5(9) . .
O1 C3 C4 O2 6.6(13) . .
C2 C3 C4 C5 3.3(14) . .
O1 C3 C4 C5 -175.6(8) . .
O8 Zn4 N4P C14R 93(2) . .
O2 Zn4 N4P C14R -85(2) 2_556 .
O1 Zn4 N4P C14R -171(2) 2_556 .
O7 Zn4 N4P C14R 11(2) . .
O8 Zn4 N4P C18P 62.1(17) . .
O2 Zn4 N4P C18P -115.2(16) 2_556 .
O1 Zn4 N4P C18P 158.7(16) 2_556 .
O7 Zn4 N4P C18P -19.9(17) . .
O8 Zn4 N4P C18Q -19.7(18) . .
O2 Zn4 N4P C18Q 163.0(17) 2_556 .
O1 Zn4 N4P C18Q 76.9(18) 2_556 .
O7 Zn4 N4P C18Q -101.7(18) . .
O8 Zn4 N4P C18R -84(3) . .
O2 Zn4 N4P C18R 98(3) 2_556 .
O1 Zn4 N4P C18R 12(3) 2_556 .
O7 Zn4 N4P C18R -166(3) . .
O8 Zn4 N4P C14P -146(3) . .
O2 Zn4 N4P C14P 37(3) 2_556 .
O1 Zn4 N4P C14P -49(3) 2_556 .
O7 Zn4 N4P C14P 132(3) . .
O8 Zn4 N4P C14Q 168(2) . .
O2 Zn4 N4P C14Q -9(2) 2_556 .
O1 Zn4 N4P C14Q -95(2) 2_556 .
O7 Zn4 N4P C14Q 86(2) . .
C2P C3P C4P C5P 0(5) . .
O2 Zn3 O5 C11 -72.7(6) 2_556 .
O6 Zn3 O5 C11 10.1(5) . .
N3P Zn3 O5 C11 100.2(6) . .
O3 Zn3 O5 C11 -151.3(5) 2_556 .
O2 Zn3 O5 Zn2 84.3(5) 2_556 .
O6 Zn3 O5 Zn2 167.0(5) . .
N3P Zn3 O5 Zn2 -102.9(5) . .
O3 Zn3 O5 Zn2 5.6(5) 2_556 .
O4 Zn2 O5 C11 -11.1(5) . .
O4 Zn2 O5 C11 150.4(6) 2_556 .
N2P Zn2 O5 C11 -108.3(5) . .
O5 Zn2 O5 C11 71.7(5) 2_556 .
O4 Zn2 O5 Zn3 -167.8(5) . .
O4 Zn2 O5 Zn3 -6.3(5) 2_556 .
N2P Zn2 O5 Zn3 95.0(4) . .
O5 Zn2 O5 Zn3 -85.0(4) 2_556 .
Zn3 O3 C5 C6 -165.4(8) 2_556 .
Zn3 O3 C5 C4 11.7(10) 2_556 .
O2 C4 C5 C6 175.5(9) . .
C3 C4 C5 C6 -2.3(14) . .
O2 C4 C5 O3 -1.6(13) . .
C3 C4 C5 O3 -179.5(8) . .
C1P N1P C5P C4P 5(4) . .
Zn1 N1P C5P C4P 178(2) . .
C3P C4P C5P N1P -3(5) . .
O2 Zn3 O6 C12 124.9(6) 2_556 .
O5 Zn3 O6 C12 -11.3(6) . .
N3P Zn3 O6 C12 -138.8(7) . .
O3 Zn3 O6 C12 58.1(12) 2_556 .
C2 C1 C6 C5 4.7(15) . .
C2 C1 C6 C7 177.7(9) . .
O3 C5 C6 C1 175.4(9) . .
C4 C5 C6 C1 -1.5(14) . .
O3 C5 C6 C7 2.4(14) . .
C4 C5 C6 C7 -174.5(9) . .
C6P N2P C6P C7P 0.8(10) 2_556 .
Zn2 N2P C6P C7P -179.2(10) . .
N4P Zn4 O7 C17 134.2(6) . .
O8 Zn4 O7 C17 18.7(6) . .
O2 Zn4 O7 C17 -118.2(6) 2_556 .
O1 Zn4 O7 C17 -42.5(10) 2_556 .
C1 C6 C7 C29 37.6(14) . .
C5 C6 C7 C29 -149.7(10) . .
C1 C6 C7 C9 -89.0(11) . .
C5 C6 C7 C9 83.7(11) . .
N2P C6P C7P C8P -1.4(19) . .
N4P Zn4 O8 C18 -113.7(8) . .
O2 Zn4 O8 C18 62.6(9) 2_556 .
O1 Zn4 O8 C18 140.0(8) 2_556 .
O7 Zn4 O8 C18 -18.5(7) . .
N4P Zn4 O8 Zn1 84.7(7) . 2_556
O2 Zn4 O8 Zn1 -99.0(7) 2_556 2_556
O1 Zn4 O8 Zn1 -21.6(6) 2_556 2_556
O7 Zn4 O8 Zn1 179.9(7) . 2_556
C6P C7P C8P C7P 0.7(9) . 2_556
C13 C8 C9 C10 -2.3(15) . .
C13 C8 C9 C7 -177.7(9) . .
C29 C7 C9 C8 -38.6(13) . .
C6 C7 C9 C8 91.9(10) . .
C29 C7 C9 C10 146.2(10) . .
C6 C7 C9 C10 -83.2(11) . .
C13P N3P C9P C10P 3(3) . .
Zn3 N3P C9P C10P -165.4(17) . .
Zn2 O4 C10 C11 -12.9(10) . .
Zn2 O4 C10 C9 166.1(7) . .
C8 C9 C10 O4 -178.5(8) . .
C7 C9 C10 O4 -3.0(14) . .
C8 C9 C10 C11 0.4(13) . .
C7 C9 C10 C11 175.8(9) . .
N3P C9P C10P C11P -1(3) . .
O8 Zn1 O11 C26 111.9(8) 2_556 .
N1P Zn1 O11 C26 -69.4(9) . .
O9 Zn1 O11 C26 30.0(9) 2_556 .
O1N Zn1 O11 C26 -161.4(8) . .
O2N Zn1 O11 C26 -152.9(10) . .
Zn3 O5 C11 C12 -7.8(10) . .
Zn2 O5 C11 C12 -171.2(7) . .
Zn3 O5 C11 C10 170.9(7) . .
Zn2 O5 C11 C10 7.5(10) . .
O4 C10 C11 O5 3.7(12) . .
C9 C10 C11 O5 -175.2(8) . .
O4 C10 C11 C12 -177.5(8) . .
C9 C10 C11 C12 3.6(14) . .
C9P C10P C11P C12P -6(3) . .
Zn3 O6 C12 C13 -163.9(8) . .
Zn3 O6 C12 C11 10.4(10) . .
O5 C11 C12 O6 -1.8(13) . .
C10 C11 C12 O6 179.5(8) . .
O5 C11 C12 C13 172.7(8) . .
C10 C11 C12 C13 -6.1(14) . .
C10P C11P C12P C13P 10(2) . .
C9 C8 C13 C12 0.0(15) . .
C9 C8 C13 C14 176.0(10) . .
O6 C12 C13 C8 178.3(9) . .
C11 C12 C13 C8 4.3(14) . .
O6 C12 C13 C14 2.2(15) . .
C11 C12 C13 C14 -171.7(9) . .
C9P N3P C13P C12P 1.8(19) . .
Zn3 N3P C13P C12P 170.0(8) . .
C11P C12P C13P N3P -8.9(17) . .
C8 C13 C14 C16 -94.7(11) . .
C12 C13 C14 C16 81.1(12) . .
C8 C13 C14 C33 37.5(16) . .
C12 C13 C14 C33 -146.6(12) . .
C14R N4P C14P C15P -51(6) . .
C18P N4P C14P C15P -32(7) . .
C18Q N4P C14P C15P 44(6) . .
C18R N4P C14P C15P 71(5) . .
C14Q N4P C14P C15P -83(6) . .
Zn4 N4P C14P C15P 176(4) . .
C14R N4P C14Q C15Q -72(4) . .
C18P N4P C14Q C15Q -64(4) . .
C18Q N4P C14Q C15Q 4(5) . .
C18R N4P C14Q C15Q 51(4) . .
C14P N4P C14Q C15Q 71(5) . .
Zn4 N4P C14Q C15Q 176(3) . .
C18P N4P C14R C15R -89(4) . .
C18Q N4P C14R C15R -51(2) . .
C18R N4P C14R C15R 2(3) . .
C14P N4P C14R C15R 52(3) . .
C14Q N4P C14R C15R 74(2) . .
Zn4 N4P C14R C15R -175.0(15) . .
N4P C14P C15P C16P 7(9) . .
N4P C14Q C15Q C16P 13(6) . .
N4P C14R C15R C16P -4(3) . .
C20 C15 C16 C17 -4.6(14) . .
C20 C15 C16 C14 -178.7(9) . .
C13 C14 C16 C17 -83.8(12) . .
C33 C14 C16 C17 144.3(11) . .
C13 C14 C16 C15 90.1(10) . .
C33 C14 C16 C15 -41.8(14) . .
C14R C15R C16P C17R 13(5) . .
C14R C15R C16P C17Q 51(3) . .
C14R C15R C16P C15Q -65(3) . .
C14R C15R C16P C17P 82(4) . .
C14R C15R C16P C15P -45(4) . .
C14Q C15Q C16P C15R 61(4) . .
C14Q C15Q C16P C17R -61(5) . .
C14Q C15Q C16P C17Q -28(6) . .
C14Q C15Q C16P C17P 47(5) . .
C14Q C15Q C16P C15P -87(6) . .
C14P C15P C16P C15R 44(6) . .
C14P C15P C16P C17R -73(5) . .
C14P C15P C16P C17Q -54(6) . .
C14P C15P C16P C15Q 75(6) . .
C14P C15P C16P C17P 21(7) . .
C15 C16 C17 C18 2.4(14) . .
C14 C16 C17 C18 176.6(9) . .
C15 C16 C17 O7 -177.9(8) . .
C14 C16 C17 O7 -3.7(14) . .
Zn4 O7 C17 C18 -16.3(10) . .
Zn4 O7 C17 C16 164.0(8) . .
C15R C16P C17P C18P -86(6) . .
C17R C16P C17P C18P 36(6) . .
C17Q C16P C17P C18P 63(4) . .
C15Q C16P C17P C18P -54(5) . .
C15P C16P C17P C18P -24(6) . .
C15R C16P C17Q C18Q -45(5) . .
C17R C16P C17Q C18Q 82(5) . .
C15Q C16P C17Q C18Q 28(6) . .
C17P C16P C17Q C18Q -59(4) . .
C15P C16P C17Q C18Q 59(5) . .
C15R C16P C17R C18R -20(7) . .
C17Q C16P C17R C18R -85(5) . .
C15Q C16P C17R C18R 48(5) . .
C17P C16P C17R C18R -45(6) . .
C15P C16P C17R C18R 66(5) . .
Zn4 O8 C18 C17 15.8(12) . .
Zn1 O8 C18 C17 -177.7(8) 2_556 .
Zn4 O8 C18 C19 -163.9(8) . .
Zn1 O8 C18 C19 2.6(12) 2_556 .
C16 C17 C18 O8 -179.6(9) . .
O7 C17 C18 O8 0.7(14) . .
C16 C17 C18 C19 0.1(15) . .
O7 C17 C18 C19 -179.6(9) . .
C14R N4P C18P C17P 73(5) . .
C18Q N4P C18P C17P -67(4) . .
C18R N4P C18P C17P -30(5) . .
C14P N4P C18P C17P 28(5) . .
C14Q N4P C18P C17P 58(4) . .
Zn4 N4P C18P C17P -178(3) . .
C16P C17P C18P N4P 0(6) . .
C16P C17Q C18Q N4P -11(6) . .
C14R N4P C18Q C17Q 55(4) . .
C18P N4P C18Q C17Q 72(3) . .
C18R N4P C18Q C17Q -67(4) . .
C14P N4P C18Q C17Q -42(4) . .
C14Q N4P C18Q C17Q -5(5) . .
Zn4 N4P C18Q C17Q -177(3) . .
C16P C17R C18R N4P 17(7) . .
C14R N4P C18R C17R -8(6) . .
C18P N4P C18R C17R 22(6) . .
C18Q N4P C18R C17R 66(4) . .
C14P N4P C18R C17R -82(5) . .
C14Q N4P C18R C17R -66(5) . .
Zn4 N4P C18R C17R 169(4) . .
Zn1 O9 C19 C20 178.7(8) 2_556 .
Zn1 O9 C19 C18 -2.4(12) 2_556 .
O8 C18 C19 O9 -0.1(15) . .
C17 C18 C19 O9 -179.7(10) . .
O8 C18 C19 C20 178.9(10) . .
C17 C18 C19 C20 -0.8(16) . .
C16 C15 C20 C19 4.0(15) . .
C16 C15 C20 C21 179.9(9) . .
O9 C19 C20 C15 177.7(10) . .
C18 C19 C20 C15 -1.3(15) . .
O9 C19 C20 C21 1.9(16) . .
C18 C19 C20 C21 -177.0(10) . .
C15 C20 C21 C37 40.7(14) . .
C19 C20 C21 C37 -143.6(11) . .
C15 C20 C21 C23 -88.6(13) . .
C19 C20 C21 C23 87.0(12) . .
C27 C22 C23 C24 0.3(15) . .
C27 C22 C23 C21 -178.3(9) . .
C20 C21 C23 C22 92.1(12) . .
C37 C21 C23 C22 -39.8(14) . .
C20 C21 C23 C24 -86.4(13) . .
C37 C21 C23 C24 141.7(12) . .
C22 C23 C24 C25 -0.4(17) . .
C21 C23 C24 C25 178.2(10) . .
C22 C23 C24 O10 -178.1(10) . .
C21 C23 C24 O10 0.4(16) . .
C23 C24 C25 C26 1.4(18) . .
O10 C24 C25 C26 179.2(10) . .
Zn1 O11 C26 C27 -170.8(7) . .
Zn1 O11 C26 C25 8.4(13) . .
C24 C25 C26 O11 178.5(10) . .
C24 C25 C26 C27 -2.2(16) . .
O11 C26 C27 C22 -178.6(9) . .
C25 C26 C27 C22 2.1(14) . .
O11 C26 C27 C28 1.9(15) . .
C25 C26 C27 C28 -177.3(9) . .
C23 C22 C27 C26 -1.2(15) . .
C23 C22 C27 C28 178.2(9) . .
C3 C2 C28 C27 -82.6(11) . .
C1 C2 C28 C27 91.3(11) . .
C3 C2 C28 C41 151.0(9) . .
C1 C2 C28 C41 -35.1(13) . .
C26 C27 C28 C2 88.5(12) . .
C22 C27 C28 C2 -91.0(11) . .
C26 C27 C28 C41 -145.4(10) . .
C22 C27 C28 C41 35.2(14) . .
C9 C7 C29 C30 -100(2) . .
C6 C7 C29 C30 134(2) . .
C7 C29 C30 C31 -164(3) . .
C29 C30 C31 C32 35(6) . .
C13 C14 C33 C34 -173(2) . .
C16 C14 C33 C34 -42(2) . .
C14 C33 C34 C35 -173(4) . .
C33 C34 C35 C36 -90(6) . .
C20 C21 C37 C38 64.3(15) . .
C23 C21 C37 C38 -167.4(12) . .
C21 C37 C38 C39 61(2) . .
C2 C28 C41 C42 -164.3(11) . .
C27 C28 C41 C42 70.5(14) . .
C28 C41 C42 C43 163.5(13) . .
C41 C42 C43 C44 171(2) . .
C37 C38 C39 C40 31(4) . .
