#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:36:49 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130029.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_4130029
loop_
_publ_author_name
'Zeng, Le'
'Liu, Tao'
'He, Cheng'
'Shi, Dongying'
'Zhang, Feili'
'Duan, Chunying'
_publ_section_title
;
 Organized Aggregation Makes Insoluble Perylene Diimide Efficient for the
 Reduction of Aryl Halides via Consecutive Visible Light-Induced
 Electron-Transfer Processes.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3958
_journal_page_last               3961
_journal_paper_doi               10.1021/jacs.5b12931
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C45 H29 N4 O15 Zn'
_chemical_formula_weight         931.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7654(4)
_cell_length_b                   10.6457(4)
_cell_length_c                   29.5927(10)
_cell_measurement_temperature    296(2)
_cell_volume                     3672.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30754
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+7.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                4297
_reflns_number_total             6459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12931_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4130029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.40177(5) 0.68512(6) 0.21979(2) 0.0308(2) Uani 1 1 d . . .
C36 C 0.9185(4) 0.5365(4) 0.02889(18) 0.0249(12) Uani 1 1 d . . .
C37 C 0.8378(4) 0.5740(5) 0.05831(17) 0.0231(11) Uani 1 1 d . . .
C35 C 1.0366(4) 0.5670(4) 0.04203(18) 0.0243(12) Uani 1 1 d . . .
C42 C 0.8797(4) 0.4720(4) -0.01220(18) 0.0247(12) Uani 1 1 d . . .
C15 C 0.2777(4) 0.7265(4) 0.45263(18) 0.0240(12) Uani 1 1 d . . .
C9 C 0.0381(4) 0.6178(4) 0.54143(18) 0.0243(12) Uani 1 1 d . . .
O7 O -0.1389(3) 0.7070(3) 0.66780(13) 0.0368(10) Uani 1 1 d . . .
C39 C 0.7202(4) 0.5481(5) 0.04517(18) 0.0259(12) Uani 1 1 d . . .
O5 O 0.5336(3) 0.5604(4) 0.06697(13) 0.0359(9) Uani 1 1 d . . .
N2 N 0.5155(4) 0.8377(4) 0.36404(15) 0.0287(10) Uani 1 1 d . . .
C23 C 0.3186(4) 0.6632(4) 0.49409(18) 0.0237(12) Uani 1 1 d . . .
O1 O 0.0210(3) 0.4542(4) 0.64787(15) 0.0456(11) Uani 1 1 d . . .
N3 N 0.6774(4) 0.6445(4) 0.11604(15) 0.0309(11) Uani 1 1 d . . .
O3 O 0.3781(3) 0.9527(4) 0.32231(13) 0.0365(10) Uani 1 1 d . . .
C7 C 0.0770(4) 0.7146(5) 0.46987(18) 0.0273(12) Uani 1 1 d . . .
O2 O -0.2656(3) 0.6348(4) 0.55202(14) 0.0394(10) Uani 1 1 d . . .
C8 C 0.1170(4) 0.6530(4) 0.51201(18) 0.0244(12) Uani 1 1 d . . .
C14 C 0.3571(4) 0.7660(4) 0.42292(18) 0.0237(11) Uani 1 1 d . . .
O4 O 0.6595(3) 0.7398(4) 0.40991(14) 0.0405(10) Uani 1 1 d . . .
C21 C 0.5125(4) 0.6762(5) 0.47442(19) 0.0303(13) Uani 1 1 d . . .
H21A H 0.5900 0.6577 0.4818 0.036 Uiso 1 1 calc R . .
C41 C 0.7624(4) 0.4511(5) -0.02382(19) 0.0285(12) Uani 1 1 d . . .
H41A H 0.7358 0.4111 -0.0512 0.034 Uiso 1 1 calc R . .
C4 C -0.0811(4) 0.6435(5) 0.52904(19) 0.0262(12) Uani 1 1 d . . .
C10 C 0.1594(4) 0.7556(5) 0.43969(18) 0.0257(12) Uani 1 1 d . . .
N1 N -0.1217(4) 0.5421(4) 0.59958(15) 0.0303(11) Uani 1 1 d . . .
C19 C 0.5584(4) 0.7696(5) 0.40314(19) 0.0275(12) Uani 1 1 d . . .
C20 C 0.4762(4) 0.7367(5) 0.43462(18) 0.0243(12) Uani 1 1 d . . .
C25 C 0.2710(4) 0.5654(5) 0.56565(19) 0.0311(13) Uani 1 1 d . . .
H25A H 0.3483 0.5480 0.5744 0.037 Uiso 1 1 calc R . .
C28 C -0.0063(5) 0.5120(5) 0.6131(2) 0.0312(13) Uani 1 1 d . . .
C24 C 0.2377(4) 0.6267(4) 0.52474(18) 0.0233(12) Uani 1 1 d . . .
O9 O 0.4685(3) 0.7258(4) 0.28134(13) 0.0385(10) Uani 1 1 d . . .
C32 C 0.8748(4) 0.6370(5) 0.09912(18) 0.0297(13) Uani 1 1 d . . .
C22 C 0.4367(4) 0.6411(5) 0.50442(19) 0.0257(12) Uani 1 1 d . . .
H22A H 0.4649 0.6022 0.5318 0.031 Uiso 1 1 calc R . .
C3 C -0.1643(5) 0.6092(5) 0.55993(19) 0.0316(13) Uani 1 1 d . . .
O11 O 0.4900(3) 0.5473(4) 0.19729(13) 0.0376(10) Uani 1 1 d . . .
C11 C 0.1259(5) 0.8230(5) 0.40023(19) 0.0329(13) Uani 1 1 d . . .
H11A H 0.0485 0.8413 0.3921 0.039 Uiso 1 1 calc R . .
C34 C 1.0681(5) 0.6333(5) 0.08186(19) 0.0319(13) Uani 1 1 d . . .
H34A H 1.1448 0.6549 0.0900 0.038 Uiso 1 1 calc R . .
C40 C 0.6837(4) 0.4896(5) 0.00513(18) 0.0261(12) Uani 1 1 d . . .
H40A H 0.6058 0.4748 -0.0033 0.031 Uiso 1 1 calc R . .
O6 O 0.8220(4) 0.7116(5) 0.16866(15) 0.0596(14) Uani 1 1 d . . .
C12 C 0.2042(4) 0.8647(5) 0.3721(2) 0.0303(13) Uani 1 1 d . . .
H12A H 0.1796 0.9111 0.3459 0.036 Uiso 1 1 calc R . .
C5 C -0.1177(4) 0.6979(5) 0.48784(19) 0.0297(13) Uani 1 1 d . . .
H5A H -0.1958 0.7109 0.4793 0.036 Uiso 1 1 calc R . .
C6 C -0.0411(4) 0.7344(5) 0.45831(19) 0.0290(12) Uani 1 1 d . . .
H6A H -0.0686 0.7722 0.4307 0.035 Uiso 1 1 calc R . .
C33 C 0.9884(4) 0.6687(5) 0.11028(19) 0.0315(13) Uani 1 1 d . . .
H33A H 1.0121 0.7137 0.1368 0.038 Uiso 1 1 calc R . .
C27 C 0.0771(4) 0.5538(5) 0.58289(18) 0.0286(12) Uani 1 1 d . . .
C38 C 0.6354(4) 0.5835(5) 0.07577(19) 0.0281(12) Uani 1 1 d . . .
C2 C -0.2017(5) 0.5135(5) 0.63181(19) 0.0338(13) Uani 1 1 d . . .
H2A H -0.1836 0.4312 0.6448 0.041 Uiso 1 1 calc R . .
H2B H -0.2788 0.5098 0.6153 0.041 Uiso 1 1 calc R . .
O12 O 0.6262(3) 0.4479(4) 0.16759(14) 0.0473(11) Uani 1 1 d . . .
O10 O 0.5905(4) 0.8450(4) 0.24984(14) 0.0566(13) Uani 1 1 d . . .
O8 O -0.2584(4) 0.5856(4) 0.70032(16) 0.0615(14) Uani 1 1 d . . .
C31 C 0.7923(4) 0.6679(5) 0.1310(2) 0.0330(13) Uani 1 1 d . . .
C18 C 0.5478(5) 0.8094(6) 0.2833(2) 0.0361(14) Uani 1 1 d . . .
C26 C 0.1914(4) 0.5290(5) 0.59410(19) 0.0303(13) Uani 1 1 d . . .
H26A H 0.2166 0.4871 0.6212 0.036 Uiso 1 1 calc R . .
C13 C 0.3206(4) 0.8352(5) 0.38395(18) 0.0283(12) Uani 1 1 d . . .
C29 C 0.5704(4) 0.5437(5) 0.17241(19) 0.0323(13) Uani 1 1 d . . .
C16 C 0.4022(4) 0.8809(5) 0.35385(18) 0.0253(12) Uani 1 1 d . . .
C30 C 0.5946(4) 0.6652(5) 0.14870(19) 0.0333(13) Uani 1 1 d . . .
H30A H 0.5236 0.6983 0.1326 0.040 Uiso 1 1 calc R . .
H30B H 0.6254 0.7267 0.1713 0.040 Uiso 1 1 calc R . .
C17 C 0.5912(4) 0.8654(5) 0.32926(18) 0.0309(13) Uani 1 1 d . . .
H17A H 0.6672 0.8328 0.3396 0.037 Uiso 1 1 calc R . .
H17B H 0.5975 0.9558 0.3261 0.037 Uiso 1 1 calc R . .
C1 C -0.2000(5) 0.6070(5) 0.6699(2) 0.0350(14) Uani 1 1 d . . .
O1W O 0.2663(3) 0.5892(4) 0.23562(13) 0.0422(10) Uani 1 1 d . . .
H1WA H 0.2205 0.6398 0.2461 0.063 Uiso 1 1 d R . .
H1WB H 0.2324 0.5538 0.2118 0.063 Uiso 1 1 d R . .
N100 N 0.5941(7) 0.2978(8) 0.2428(2) 0.091(2) Uani 1 1 d U . .
C100 C 0.4781(8) 0.2535(11) 0.2433(3) 0.099(3) Uani 1 1 d U A .
H10A H 0.4631 0.1849 0.2222 0.149 Uiso 1 1 calc R . .
H10B H 0.4252 0.3205 0.2344 0.149 Uiso 1 1 calc R . .
H10C H 0.4692 0.2256 0.2734 0.149 Uiso 1 1 calc R . .
C101 C 0.6420(13) 0.4251(15) 0.2800(5) 0.144(4) Uani 0.50 1 d PU A 1
H101 H 0.7186 0.4437 0.2785 0.173 Uiso 0.50 1 calc PR A 1
C01' C 0.6624(11) 0.1861(13) 0.2328(4) 0.123(3) Uani 0.50 1 d PU A 1
H01A H 0.6156 0.1312 0.2123 0.185 Uiso 0.50 1 calc PR A 1
H01B H 0.6880 0.1423 0.2607 0.185 Uiso 0.50 1 calc PR A 1
H01C H 0.7276 0.2127 0.2190 0.185 Uiso 0.50 1 calc PR A 1
O100 O 0.6003(18) 0.4985(16) 0.3085(7) 0.154(7) Uani 0.50 1 d PU A 1
C02' C 0.6420(13) 0.4251(15) 0.2800(5) 0.144(4) Uani 0.50 1 d PU A 2
H02A H 0.7224 0.4390 0.2794 0.216 Uiso 0.50 1 calc PR A 2
H02B H 0.6293 0.4048 0.3106 0.216 Uiso 0.50 1 calc PR A 2
H02C H 0.6000 0.4997 0.2702 0.216 Uiso 0.50 1 calc PR A 2
C102 C 0.6624(11) 0.1861(13) 0.2328(4) 0.123(3) Uani 0.50 1 d PU A 2
H102 H 0.7325 0.2240 0.2305 0.148 Uiso 0.50 1 calc PR A 2
O00' O 0.6883(11) 0.0657(11) 0.2250(4) 0.087(3) Uani 0.50 1 d PU A 2
O3W O 0.4856(8) 0.5106(11) 0.3483(4) 0.212(5) Uani 1 1 d . . .
H3WA H 0.5551 0.5279 0.3582 0.318 Uiso 1 1 d R . .
H3WB H 0.4426 0.5370 0.3672 0.318 Uiso 1 1 d R . .
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'
N N 0.0061 0.0033 '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'
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
O7 Zn1 O9 130.10(17) 4_675 .
O7 Zn1 O11 105.07(16) 4_675 .
O9 Zn1 O11 108.72(17) . .
O7 Zn1 O1W 111.80(17) 4_675 .
O9 Zn1 O1W 97.35(16) . .
O11 Zn1 O1W 99.94(16) . .
C42 C36 C35 122.2(4) . .
C42 C36 C37 119.6(4) . .
C35 C36 C37 118.2(5) . .
C32 C37 C39 120.6(4) . .
C32 C37 C36 120.4(5) . .
C39 C37 C36 119.0(5) . .
C34 C35 C36 119.2(5) . .
C34 C35 C42 122.2(5) . 3_765
C36 C35 C42 118.6(5) . 3_765
C41 C42 C36 118.8(4) . .
C41 C42 C35 121.9(5) . 3_765
C36 C42 C35 119.2(4) . 3_765
C23 C15 C10 122.5(5) . .
C23 C15 C14 119.7(4) . .
C10 C15 C14 117.8(5) . .
C8 C9 C27 119.9(4) . .
C8 C9 C4 119.9(5) . .
C27 C9 C4 120.3(5) . .
C1 O7 Zn1 122.2(4) . 4_576
C40 C39 C37 120.8(4) . .
C40 C39 C38 119.4(5) . .
C37 C39 C38 119.8(5) . .
C19 N2 C16 124.9(4) . .
C19 N2 C17 119.6(4) . .
C16 N2 C17 115.4(4) . .
C22 C23 C15 118.4(4) . .
C22 C23 C24 122.2(5) . .
C15 C23 C24 119.4(4) . .
C31 N3 C38 125.1(4) . .
C31 N3 C30 117.8(5) . .
C38 N3 C30 116.2(4) . .
C6 C7 C8 118.7(5) . .
C6 C7 C10 121.4(5) . .
C8 C7 C10 120.0(4) . .
C9 C8 C7 119.7(5) . .
C9 C8 C24 119.6(5) . .
C7 C8 C24 120.7(5) . .
C13 C14 C15 120.8(4) . .
C13 C14 C20 120.0(4) . .
C15 C14 C20 119.1(5) . .
C20 C21 C22 121.8(5) . .
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 . .
C42 C41 C40 121.0(5) . .
C42 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
C5 C4 C9 119.4(5) . .
C5 C4 C3 120.3(5) . .
C9 C4 C3 120.4(5) . .
C11 C10 C15 119.7(5) . .
C11 C10 C7 122.1(5) . .
C15 C10 C7 118.2(5) . .
C28 N1 C3 125.2(4) . .
C28 N1 C2 116.9(5) . .
C3 N1 C2 117.5(4) . .
O4 C19 N2 120.3(5) . .
O4 C19 C20 122.9(5) . .
N2 C19 C20 116.8(4) . .
C21 C20 C14 119.7(5) . .
C21 C20 C19 120.3(4) . .
C14 C20 C19 120.0(5) . .
C24 C25 C26 121.6(5) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
O1 C28 N1 119.8(5) . .
O1 C28 C27 123.2(5) . .
N1 C28 C27 117.1(5) . .
C25 C24 C8 118.1(5) . .
C25 C24 C23 122.7(5) . .
C8 C24 C23 119.3(5) . .
C18 O9 Zn1 113.4(4) . .
C33 C32 C37 120.2(5) . .
C33 C32 C31 119.6(5) . .
C37 C32 C31 120.2(5) . .
C21 C22 C23 121.2(5) . .
C21 C22 H22A 119.4 . .
C23 C22 H22A 119.4 . .
O2 C3 N1 120.3(5) . .
O2 C3 C4 122.9(5) . .
N1 C3 C4 116.9(5) . .
C29 O11 Zn1 133.2(4) . .
C10 C11 C12 122.3(5) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C35 C34 C33 121.9(5) . .
C35 C34 H34A 119.0 . .
C33 C34 H34A 119.0 . .
C39 C40 C41 120.7(5) . .
C39 C40 H40A 119.6 . .
C41 C40 H40A 119.6 . .
C11 C12 C13 118.7(5) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C4 C5 C6 121.7(5) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C7 120.6(5) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C32 C33 C34 120.1(5) . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C26 C27 C9 119.6(5) . .
C26 C27 C28 120.4(5) . .
C9 C27 C28 120.0(5) . .
O5 C38 N3 120.2(5) . .
O5 C38 C39 122.9(5) . .
N3 C38 C39 116.9(4) . .
N1 C2 C1 114.1(4) . .
N1 C2 H2A 108.7 . .
C1 C2 H2A 108.7 . .
N1 C2 H2B 108.7 . .
C1 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
O6 C31 N3 120.5(5) . .
O6 C31 C32 122.6(5) . .
N3 C31 C32 117.0(5) . .
O10 C18 O9 123.4(5) . .
O10 C18 C17 118.6(5) . .
O9 C18 C17 118.0(5) . .
C27 C26 C25 121.2(5) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C14 C13 C12 120.6(5) . .
C14 C13 C16 121.5(5) . .
C12 C13 C16 117.9(5) . .
O12 C29 O11 122.7(5) . .
O12 C29 C30 121.1(5) . .
O11 C29 C30 116.2(5) . .
O3 C16 N2 119.3(5) . .
O3 C16 C13 124.7(5) . .
N2 C16 C13 116.0(5) . .
N3 C30 C29 110.9(4) . .
N3 C30 H30A 109.5 . .
C29 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
N2 C17 C18 112.7(4) . .
N2 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
N2 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O8 C1 O7 124.1(5) . .
O8 C1 C2 118.4(5) . .
O7 C1 C2 117.5(5) . .
Zn1 O1W H1WA 109.1 . .
Zn1 O1W H1WB 109.4 . .
H1WA O1W H1WB 109.5 . .
C100 N100 C01' 106.1(9) . .
C100 N100 C101 117.4(8) . .
C01' N100 C101 126.5(9) . .
N100 C100 H10A 109.5 . .
N100 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
N100 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O100 C101 N100 138.1(16) . .
O100 C101 H101 111.0 . .
N100 C101 H101 111.0 . .
N100 C01' H01A 109.5 . .
N100 C01' H01B 109.5 . .
H01A C01' H01B 109.5 . .
N100 C01' H01C 109.5 . .
H01A C01' H01C 109.5 . .
H01B C01' H01C 109.5 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.927(4) 4_675
Zn1 O9 1.932(4) .
Zn1 O11 1.966(4) .
Zn1 O1W 2.001(4) .
C36 C42 1.417(7) .
C36 C35 1.428(7) .
C36 C37 1.430(7) .
C37 C32 1.398(7) .
C37 C39 1.413(7) .
C35 C34 1.380(7) .
C35 C42 1.469(7) 3_765
C42 C41 1.393(7) .
C42 C35 1.469(7) 3_765
C15 C23 1.425(7) .
C15 C10 1.427(7) .
C15 C14 1.430(7) .
C9 C8 1.407(7) .
C9 C27 1.424(7) .
C9 C4 1.427(7) .
O7 C1 1.290(7) .
O7 Zn1 1.927(4) 4_576
C39 C40 1.355(7) .
C39 C38 1.484(7) .
O5 C38 1.215(6) .
N2 C19 1.400(7) .
N2 C16 1.403(7) .
N2 C17 1.479(6) .
C23 C22 1.401(7) .
C23 C24 1.455(7) .
O1 C28 1.205(6) .
N3 C31 1.387(7) .
N3 C38 1.388(7) .
N3 C30 1.479(6) .
O3 C16 1.210(6) .
C7 C6 1.401(7) .
C7 C8 1.431(7) .
C7 C10 1.471(7) .
O2 C3 1.215(6) .
C8 C24 1.446(7) .
C14 C13 1.387(7) .
C14 C20 1.430(7) .
O4 C19 1.221(6) .
C21 C20 1.360(7) .
C21 C22 1.392(7) .
C21 H21A 0.9300 .
C41 C40 1.405(7) .
C41 H41A 0.9300 .
C4 C5 1.365(8) .
C4 C3 1.473(7) .
C10 C11 1.381(7) .
N1 C28 1.399(7) .
N1 C3 1.407(7) .
N1 C2 1.461(6) .
C19 C20 1.474(7) .
C25 C24 1.384(7) .
C25 C26 1.397(7) .
C25 H25A 0.9300 .
C28 C27 1.482(7) .
O9 C18 1.285(7) .
C32 C33 1.375(7) .
C32 C31 1.478(7) .
C22 H22A 0.9300 .
O11 C29 1.276(6) .
C11 C12 1.395(7) .
C11 H11A 0.9300 .
C34 C33 1.394(7) .
C34 H34A 0.9300 .
C40 H40A 0.9300 .
O6 C31 1.215(7) .
C12 C13 1.402(7) .
C12 H12A 0.9300 .
C5 C6 1.393(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C33 H33A 0.9300 .
C27 C26 1.366(7) .
C2 C1 1.502(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O12 C29 1.231(6) .
O10 C18 1.230(7) .
O8 C1 1.226(6) .
C18 C17 1.509(8) .
C26 H26A 0.9300 .
C13 C16 1.479(7) .
C29 C30 1.517(8) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
O1W H1WA 0.8500 .
O1W H1WB 0.8498 .
N100 C100 1.446(12) .
N100 C01' 1.487(14) .
N100 C101 1.789(17) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 O100 1.293(19) .
C101 H101 0.9300 .
C01' H01A 0.9600 .
C01' H01B 0.9600 .
C01' H01C 0.9600 .
O3W H3WA 0.8499 .
O3W H3WB 0.8500 .
