#------------------------------------------------------------------------------
#$Date: 2022-01-18 11:17:33 +0200 (Tue, 18 Jan 2022) $
#$Revision: 272098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566014.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_1566014
loop_
_publ_author_name
'Niklas, J.E.'
'Hiti, E.A.'
'Wilkinson, G.R.'
'Mayhugh, J.T.'
'Gorden, J.D.'
'Gorden, A.E.V.'
_publ_section_title
;
 Steric control of mesocate and helicate formation: Bulky pyrrol-2-yl
 Schiff base complexes of Zn2+
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120653
_journal_paper_doi               10.1016/j.ica.2021.120653
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C76 H72 N8 O8 Zn2'
_chemical_formula_sum            'C76 H72 N8 O8 Zn2'
_chemical_formula_weight         1356.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.318(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6846(7)
_cell_length_b                   14.7454(5)
_cell_length_c                   20.9637(7)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.341
_cell_volume                     6662.4(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            151840
_diffrn_reflns_theta_full        25.7271
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         0.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.3520
_exptl_crystal_description       block
_exptl_crystal_F_000             2835.5921
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5681
_refine_diff_density_min         -0.5078
_refine_diff_density_rms         0.0893
_refine_ls_d_res_high            0.8187
_refine_ls_d_res_low             21.5529
_refine_ls_goodness_of_fit_ref   1.1202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1202
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+6.9884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                10668
_reflns_number_total             12681
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2022-529-120653.cif
_cod_data_source_block           Zn2X2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566014
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C7(H7a,H7b), C32(H32a,H32b), C28(H28a,H28b), C52(H52a,H52b),
 C45(H45a,H45b), C66(H66a,H66b), C70(H70a,H70b)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C5(H5), C4(H4), C3(H3), C2(H2), C1(H1), C23(H23), C38(H38),
 C37(H37), C36(H36), C35(H35), C34(H34), C54(H54), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C76(H76), C75(H75), C74(H74), C73(H73), C72(H72), C21(H21), C20(H20), C19(H19),
  C18(H18)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C13(H13a,H13b,H13c), C30(H30a,H30b,H30c), C29(H29a,H29b,
 H29c), C53(H53a,H53b,H53c), C51(H51a,H51b,H51c), C68(H68a,H68b,H68c), C67(H67a,
 H67b,H67c)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Zn1 Zn 0.273183(12) 0.808769(19) 0.429674(13) 0.01946(8) Uani 1.000000 .
Zn2 Zn 0.244844(12) 1.054002(19) 0.437957(12) 0.01832(8) Uani 1.000000 .
O1 O 0.22364(9) 0.65333(13) 0.34069(9) 0.0333(4) Uani 1.000000 .
O2 O 0.24064(10) 0.61848(16) 0.23911(10) 0.0466(6) Uani 1.000000 .
O3 O 0.04087(9) 1.18500(17) 0.39575(11) 0.0509(6) Uani 1.000000 .
O4 O 0.14115(8) 1.17184(14) 0.37852(9) 0.0333(4) Uani 1.000000 .
O5 O 0.36864(8) 0.69397(13) 0.51152(9) 0.0318(4) Uani 1.000000 .
O6 O 0.36011(9) 0.60107(16) 0.59565(11) 0.0462(6) Uani 1.000000 .
O7 O 0.32189(10) 1.20739(15) 0.49878(10) 0.0417(5) Uani 1.000000 .
O8 O 0.41354(12) 1.2662(2) 0.48021(13) 0.0685(8) Uani 1.000000 .
N2 N 0.35167(9) 0.89078(13) 0.45009(9) 0.0190(4) Uani 1.000000 .
N1 N 0.30983(9) 0.78248(14) 0.35057(10) 0.0207(4) Uani 1.000000 .
N3 N 0.27469(9) 0.98759(13) 0.52347(9) 0.0191(4) Uani 1.000000 .
N4 N 0.16886(9) 1.06695(13) 0.47985(9) 0.0195(4) Uani 1.000000 .
N7 N 0.22728(9) 0.98590(13) 0.35140(9) 0.0189(4) Uani 1.000000 .
N6 N 0.18036(9) 0.84496(13) 0.41885(9) 0.0179(4) Uani 1.000000 .
N5 N 0.24990(9) 0.74390(14) 0.50498(9) 0.0198(4) Uani 1.000000 .
N8 N 0.31339(9) 1.10501(14) 0.39589(9) 0.0193(4) Uani 1.000000 .
C16 C 0.38506(11) 0.88372(16) 0.40220(12) 0.0206(5) Uani 1.000000 .
H16 H 0.42337(11) 0.91523(16) 0.40322(12) 0.0248(6) Uiso 1.000000 R
C12 C 0.36400(11) 0.82891(16) 0.34869(12) 0.0211(5) Uani 1.000000 .
C9 C 0.30235(11) 0.73121(17) 0.29673(12) 0.0235(5) Uani 1.000000 .
C10 C 0.35203(12) 0.74377(18) 0.25956(12) 0.0259(6) Uani 1.000000 .
C11 C 0.39165(12) 0.80599(17) 0.29287(12) 0.0238(5) Uani 1.000000 .
C14 C 0.45534(12) 0.83521(19) 0.27874(13) 0.0295(6) Uani 1.000000 .
H14a H 0.45819(12) 0.83005(19) 0.23207(13) 0.0353(7) Uiso 1.000000 R
H14b H 0.46184(12) 0.89961(19) 0.29103(13) 0.0353(7) Uiso 1.000000 R
C15 C 0.50615(13) 0.7774(2) 0.31513(16) 0.0393(7) Uani 1.000000 .
H15a H 0.5064(7) 0.7876(11) 0.36136(16) 0.0589(11) Uiso 1.000000 GR
H15b H 0.4981(6) 0.7132(2) 0.3055(8) 0.0589(11) Uiso 1.000000 GR
H15c H 0.54653(17) 0.7945(10) 0.3019(8) 0.0589(11) Uiso 1.000000 GR
C13 C 0.36241(15) 0.6960(2) 0.19851(14) 0.0386(7) Uani 1.000000 .
H13a H 0.3934(7) 0.7292(8) 0.1770(5) 0.0579(11) Uiso 1.000000 GR
H13b H 0.3774(9) 0.6343(5) 0.20837(16) 0.0579(11) Uiso 1.000000 GR
H13c H 0.3233(3) 0.6932(13) 0.1703(4) 0.0579(11) Uiso 1.000000 GR
C8 C 0.25275(12) 0.66326(18) 0.28671(13) 0.0274(6) Uani 1.000000 .
C7 C 0.18372(13) 0.5746(2) 0.34395(16) 0.0392(7) Uani 1.000000 .
H7a H 0.19081(13) 0.5320(2) 0.30899(16) 0.0470(9) Uiso 1.000000 R
H7b H 0.19466(13) 0.5430(2) 0.38532(16) 0.0470(9) Uiso 1.000000 R
C6 C 0.11606(12) 0.60082(18) 0.33799(14) 0.0303(6) Uani 1.000000 .
C5 C 0.08506(14) 0.6261(2) 0.27943(14) 0.0366(7) Uani 1.000000 .
H5 H 0.10706(14) 0.6295(2) 0.24274(14) 0.0439(8) Uiso 1.000000 R
C4 C 0.02259(15) 0.6463(2) 0.27374(16) 0.0443(8) Uani 1.000000 .
H4 H 0.00170(15) 0.6631(2) 0.23324(16) 0.0532(9) Uiso 1.000000 R
C3 C -0.00952(14) 0.6422(2) 0.32700(17) 0.0461(8) Uani 1.000000 .
H3 H -0.05250(14) 0.6564(2) 0.32312(17) 0.0554(10) Uiso 1.000000 R
C2 C 0.02054(15) 0.6177(2) 0.38562(17) 0.0486(8) Uani 1.000000 .
H2 H -0.00161(15) 0.6149(2) 0.42224(17) 0.0583(10) Uiso 1.000000 R
C1 C 0.08349(14) 0.5968(2) 0.39119(15) 0.0419(7) Uani 1.000000 .
H1 H 0.10424(14) 0.5798(2) 0.43169(15) 0.0502(9) Uiso 1.000000 R
C17 C 0.37716(11) 0.93105(16) 0.50836(11) 0.0200(5) Uani 1.000000 .
C22 C 0.33723(11) 0.97321(16) 0.54761(11) 0.0198(5) Uani 1.000000 .
C24 C 0.17225(11) 1.02358(16) 0.53775(11) 0.0203(5) Uani 1.000000 .
C23 C 0.23046(11) 0.98518(16) 0.56084(11) 0.0206(5) Uani 1.000000 .
H23 H 0.23701(11) 0.95851(16) 0.60229(11) 0.0247(6) Uiso 1.000000 R
C25 C 0.11556(12) 1.03238(17) 0.56477(12) 0.0244(5) Uani 1.000000 .
C26 C 0.07658(11) 1.08275(18) 0.52068(13) 0.0261(6) Uani 1.000000 .
C30 C 0.01143(13) 1.1136(2) 0.52794(16) 0.0387(7) Uani 1.000000 .
H30a H -0.0062(4) 1.0751(10) 0.5595(8) 0.0581(11) Uiso 1.000000 GR
H30b H 0.01222(17) 1.1767(5) 0.5425(10) 0.0581(11) Uiso 1.000000 GR
H30c H -0.0141(3) 1.1088(14) 0.4865(3) 0.0581(11) Uiso 1.000000 GR
C27 C 0.11101(11) 1.10226(17) 0.46918(12) 0.0234(5) Uani 1.000000 .
C31 C 0.09221(12) 1.15632(19) 0.41210(13) 0.0293(6) Uani 1.000000 .
C32 C 0.12999(15) 1.2300(3) 0.32323(16) 0.0472(8) Uani 1.000000 .
H32a H 0.11143(15) 1.1948(3) 0.28573(16) 0.0566(10) Uiso 1.000000 R
H32b H 0.10090(15) 1.2792(3) 0.33179(16) 0.0566(10) Uiso 1.000000 R
C33 C 0.19100(14) 1.2693(2) 0.30985(14) 0.0379(7) Uani 1.000000 .
C38 C 0.21148(18) 1.2586(2) 0.25020(17) 0.0504(9) Uani 1.000000 .
H38 H 0.18754(18) 1.2245(2) 0.21795(17) 0.0605(10) Uiso 1.000000 R
C37 C 0.2665(2) 1.2973(3) 0.2375(2) 0.0656(11) Uani 1.000000 .
H37 H 0.2797(2) 1.2912(3) 0.1959(2) 0.0787(14) Uiso 1.000000 R
C36 C 0.30226(18) 1.3441(3) 0.2833(2) 0.0656(12) Uani 1.000000 .
H36 H 0.34038(18) 1.3699(3) 0.2739(2) 0.0787(14) Uiso 1.000000 R
C35 C 0.28334(18) 1.3541(3) 0.3433(2) 0.0636(11) Uani 1.000000 .
H35 H 0.30855(18) 1.3864(3) 0.3756(2) 0.0764(13) Uiso 1.000000 R
C34 C 0.22741(17) 1.3171(2) 0.35668(17) 0.0518(9) Uani 1.000000 .
H34 H 0.21409(17) 1.3246(2) 0.39803(17) 0.0622(11) Uiso 1.000000 R
C28 C 0.10180(13) 0.9984(2) 0.62917(13) 0.0321(6) Uani 1.000000 .
H28a H 0.05825(13) 0.9772(2) 0.62606(13) 0.0386(8) Uiso 1.000000 R
H28b H 0.12900(13) 0.9460(2) 0.64176(13) 0.0386(8) Uiso 1.000000 R
C29 C 0.11172(17) 1.0714(2) 0.68072(15) 0.0465(8) Uani 1.000000 .
H29a H 0.1557(2) 1.0882(11) 0.6870(8) 0.0698(12) Uiso 1.000000 GR
H29b H 0.0868(8) 1.1249(6) 0.6672(5) 0.0698(12) Uiso 1.000000 GR
H29c H 0.0990(10) 1.0481(6) 0.7211(3) 0.0698(12) Uiso 1.000000 GR
C60 C 0.17053(11) 0.94559(16) 0.32716(11) 0.0196(5) Uani 1.000000 .
C55 C 0.14419(11) 0.87938(16) 0.36372(11) 0.0195(5) Uani 1.000000 .
C54 C 0.15395(11) 0.81408(16) 0.46754(11) 0.0202(5) Uani 1.000000 .
H54 H 0.11121(11) 0.82506(16) 0.47064(11) 0.0242(6) Uiso 1.000000 R
C50 C 0.19035(11) 0.76366(17) 0.51588(11) 0.0203(5) Uani 1.000000 .
C47 C 0.27416(11) 0.69163(17) 0.55459(12) 0.0223(5) Uani 1.000000 .
C48 C 0.22998(12) 0.67656(18) 0.59821(12) 0.0249(5) Uani 1.000000 .
C49 C 0.17650(12) 0.72298(17) 0.57359(12) 0.0237(5) Uani 1.000000 .
C52 C 0.11546(12) 0.7280(2) 0.60184(13) 0.0309(6) Uani 1.000000 .
H52a H 0.12370(12) 0.7284(2) 0.64924(13) 0.0371(7) Uiso 1.000000 R
H52b H 0.09460(12) 0.7858(2) 0.58852(13) 0.0371(7) Uiso 1.000000 R
C53 C 0.07221(14) 0.6499(2) 0.58146(17) 0.0466(8) Uani 1.000000 .
H53a H 0.0618(9) 0.6512(10) 0.5348(2) 0.0700(12) Uiso 1.000000 GR
H53b H 0.0927(4) 0.5924(3) 0.5940(10) 0.0700(12) Uiso 1.000000 GR
H53c H 0.0342(5) 0.6556(9) 0.6024(9) 0.0700(12) Uiso 1.000000 GR
C51 C 0.23845(14) 0.6218(2) 0.65864(13) 0.0355(7) Uani 1.000000 .
H51a H 0.2113(7) 0.6455(9) 0.6891(4) 0.0533(10) Uiso 1.000000 GR
H51b H 0.2279(9) 0.5583(3) 0.64882(19) 0.0533(10) Uiso 1.000000 GR
H51c H 0.2818(3) 0.6258(11) 0.6776(5) 0.0533(10) Uiso 1.000000 GR
C46 C 0.33765(12) 0.65663(18) 0.55760(12) 0.0264(6) Uani 1.000000 .
C45 C 0.43142(12) 0.6635(2) 0.50669(14) 0.0347(7) Uani 1.000000 .
H45a H 0.45903(12) 0.7169(2) 0.50596(14) 0.0417(8) Uiso 1.000000 R
H45b H 0.44591(12) 0.6269(2) 0.54502(14) 0.0417(8) Uiso 1.000000 R
C44 C 0.43577(12) 0.60765(18) 0.44735(13) 0.0281(6) Uani 1.000000 .
C39 C 0.49378(13) 0.57353(19) 0.43597(14) 0.0332(6) Uani 1.000000 .
H39 H 0.52908(13) 0.58504(19) 0.46590(14) 0.0398(8) Uiso 1.000000 R
C40 C 0.50003(15) 0.5232(2) 0.38150(16) 0.0402(7) Uani 1.000000 .
H40 H 0.53947(15) 0.4995(2) 0.37453(16) 0.0482(9) Uiso 1.000000 R
C41 C 0.44919(16) 0.5071(2) 0.33697(16) 0.0446(8) Uani 1.000000 .
H41 H 0.45357(16) 0.4724(2) 0.29957(16) 0.0535(9) Uiso 1.000000 R
C42 C 0.39199(16) 0.5421(2) 0.34740(17) 0.0446(8) Uani 1.000000 .
H42 H 0.35714(16) 0.5325(2) 0.31650(17) 0.0535(9) Uiso 1.000000 R
C43 C 0.38521(13) 0.5909(2) 0.40274(15) 0.0360(7) Uani 1.000000 .
H43 H 0.34545(13) 0.6131(2) 0.41006(15) 0.0432(8) Uiso 1.000000 R
C56 C 0.08614(11) 0.84421(18) 0.34179(13) 0.0247(5) Uani 1.000000 .
H56 H 0.06841(11) 0.79810(18) 0.36564(13) 0.0296(7) Uiso 1.000000 R
C57 C 0.05404(12) 0.87598(19) 0.28540(13) 0.0303(6) Uani 1.000000 .
H57 H 0.01416(12) 0.85218(19) 0.27126(13) 0.0364(7) Uiso 1.000000 R
C58 C 0.07949(12) 0.94178(19) 0.24969(13) 0.0304(6) Uani 1.000000 .
H58 H 0.05732(12) 0.96311(19) 0.21099(13) 0.0365(7) Uiso 1.000000 R
C59 C 0.13762(12) 0.97676(18) 0.27047(12) 0.0251(5) Uani 1.000000 .
H59 H 0.15515(12) 1.02226(18) 0.24592(12) 0.0301(7) Uiso 1.000000 R
C61 C 0.26951(11) 1.00566(16) 0.31420(11) 0.0199(5) Uani 1.000000 .
H61 H 0.26785(11) 0.98088(16) 0.27221(11) 0.0239(6) Uiso 1.000000 R
C62 C 0.31825(11) 1.06526(16) 0.33788(11) 0.0191(5) Uani 1.000000 .
C65 C 0.36257(11) 1.16120(17) 0.40703(12) 0.0219(5) Uani 1.000000 .
C64 C 0.39936(11) 1.15900(18) 0.35527(12) 0.0249(6) Uani 1.000000 .
C68 C 0.45460(13) 1.2182(2) 0.34776(15) 0.0395(7) Uani 1.000000 .
H68a H 0.4783(6) 1.1925(8) 0.3149(7) 0.0592(11) Uiso 1.000000 GR
H68b H 0.44043(14) 1.2793(4) 0.3348(10) 0.0592(11) Uiso 1.000000 GR
H68c H 0.4811(5) 1.2215(12) 0.3887(3) 0.0592(11) Uiso 1.000000 GR
C63 C 0.37155(11) 1.09628(18) 0.31148(12) 0.0242(5) Uani 1.000000 .
C66 C 0.39149(13) 1.0655(2) 0.24820(13) 0.0328(7) Uani 1.000000 .
H66a H 0.43649(13) 1.0770(2) 0.24841(13) 0.0394(8) Uiso 1.000000 R
H66b H 0.38483(13) 0.9992(2) 0.24399(13) 0.0394(8) Uiso 1.000000 R
C67 C 0.35735(15) 1.1119(2) 0.19056(13) 0.0411(8) Uani 1.000000 .
H67a H 0.31263(16) 1.1022(13) 0.1905(6) 0.0616(11) Uiso 1.000000 GR
H67b H 0.3663(8) 1.1770(3) 0.1925(6) 0.0616(11) Uiso 1.000000 GR
H67c H 0.3710(8) 1.0865(11) 0.15124(13) 0.0616(11) Uiso 1.000000 GR
C69 C 0.37048(13) 1.2172(2) 0.46453(14) 0.0319(6) Uani 1.000000 .
C70 C 0.32006(16) 1.2638(3) 0.55568(16) 0.0539(10) Uani 1.000000 .
H70a H 0.32289(16) 1.2252(3) 0.59456(16) 0.0647(12) Uiso 1.000000 R
H70b H 0.35561(16) 1.3063(3) 0.55980(16) 0.0647(12) Uiso 1.000000 R
C71 C 0.26048(15) 1.3155(2) 0.54932(14) 0.0394(7) Uani 1.000000 .
C76 C 0.20500(17) 1.2718(2) 0.55575(17) 0.0499(9) Uani 1.000000 .
H76 H 0.20523(17) 1.2089(2) 0.56557(17) 0.0599(10) Uiso 1.000000 R
C75 C 0.14939(19) 1.3181(3) 0.5481(2) 0.0658(11) Uani 1.000000 .
H75 H 0.11168(19) 1.2871(3) 0.5524(2) 0.0790(14) Uiso 1.000000 R
C74 C 0.1487(2) 1.4091(3) 0.5343(2) 0.0703(12) Uani 1.000000 .
H74 H 0.1104(2) 1.4410(3) 0.5290(2) 0.0844(14) Uiso 1.000000 R
C73 C 0.2025(2) 1.4537(3) 0.52826(19) 0.0668(12) Uani 1.000000 .
H73 H 0.2018(2) 1.5168(3) 0.51912(19) 0.0802(14) Uiso 1.000000 R
C72 C 0.25871(18) 1.4073(2) 0.53536(15) 0.0516(9) Uani 1.000000 .
H72 H 0.29613(18) 1.4388(2) 0.53060(15) 0.0619(11) Uiso 1.000000 R
C21 C 0.36130(12) 1.00902(18) 0.60671(12) 0.0269(6) Uani 1.000000 .
H21 H 0.33426(12) 1.03771(18) 0.63319(12) 0.0323(7) Uiso 1.000000 R
C20 C 0.42405(13) 1.0034(2) 0.62730(13) 0.0329(6) Uani 1.000000 .
H20 H 0.43991(13) 1.0275(2) 0.66782(13) 0.0395(8) Uiso 1.000000 R
C19 C 0.46349(12) 0.96234(19) 0.58858(14) 0.0314(6) Uani 1.000000 .
H19 H 0.50670(12) 0.95935(19) 0.60221(14) 0.0377(8) Uiso 1.000000 R
C18 C 0.44039(11) 0.92561(18) 0.53007(13) 0.0263(6) Uani 1.000000 .
H18 H 0.46781(11) 0.89632(18) 0.50431(13) 0.0315(7) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Zn1 N2 83.73(8) . .
N6 Zn1 N2 129.21(8) . .
N6 Zn1 N1 116.05(8) . .
N5 Zn1 N2 113.16(8) . .
N5 Zn1 N1 138.73(8) . .
N5 Zn1 N6 83.14(8) . .
N4 Zn2 N3 81.78(8) . .
N7 Zn2 N3 122.39(8) . .
N7 Zn2 N4 110.91(8) . .
N8 Zn2 N3 112.86(8) . .
N8 Zn2 N4 151.75(8) . .
N8 Zn2 N7 82.38(8) . .
C7 O1 C8 117.2(2) . .
C32 O4 C31 116.5(2) . .
C45 O5 C46 117.9(2) . .
C70 O7 C69 117.9(2) . .
C16 N2 Zn1 107.71(16) . .
C17 N2 Zn1 130.58(15) . .
C17 N2 C16 120.0(2) . .
C12 N1 Zn1 110.90(16) . .
C9 N1 Zn1 142.72(17) . .
C9 N1 C12 106.3(2) . .
C22 N3 Zn2 125.11(15) . .
C23 N3 Zn2 110.53(16) . .
C23 N3 C22 121.5(2) . .
C24 N4 Zn2 112.74(15) . .
C27 N4 Zn2 140.61(17) . .
C27 N4 C24 106.56(19) . .
C60 N7 Zn2 126.08(15) . .
C61 N7 Zn2 110.07(16) . .
C61 N7 C60 121.5(2) . .
C55 N6 Zn1 128.73(15) . .
C54 N6 Zn1 109.22(15) . .
C54 N6 C55 120.7(2) . .
C50 N5 Zn1 111.26(15) . .
C47 N5 Zn1 141.67(17) . .
C47 N5 C50 106.7(2) . .
C62 N8 Zn2 111.89(15) . .
C65 N8 Zn2 141.38(17) . .
C65 N8 C62 106.31(19) . .
H16 C16 N2 120.11(14) . .
C12 C16 N2 119.8(2) . .
C12 C16 H16 120.11(13) . .
C16 C12 N1 117.8(2) . .
C11 C12 N1 110.4(2) . .
C11 C12 C16 131.5(2) . .
C10 C9 N1 111.0(2) . .
C8 C9 N1 121.3(2) . .
C8 C9 C10 127.1(2) . .
C11 C10 C9 106.1(2) . .
C13 C10 C9 127.3(3) . .
C13 C10 C11 126.6(2) . .
C10 C11 C12 106.2(2) . .
C14 C11 C12 125.2(2) . .
C14 C11 C10 128.2(2) . .
H14a C14 C11 109.30(15) . .
H14b C14 C11 109.30(14) . .
H14b C14 H14a 108.0 . .
C15 C14 C11 111.6(2) . .
C15 C14 H14a 109.30(15) . .
C15 C14 H14b 109.30(16) . .
H15a C15 C14 109.5 . .
H15b C15 C14 109.5 . .
H15b C15 H15a 109.5 . .
H15c C15 C14 109.5 . .
H15c C15 H15a 109.5 . .
H15c C15 H15b 109.5 . .
H13a C13 C10 109.5 . .
H13b C13 C10 109.5 . .
H13b C13 H13a 109.5 . .
H13c C13 C10 109.5 . .
H13c C13 H13a 109.5 . .
H13c C13 H13b 109.5 . .
O2 C8 O1 123.5(3) . .
C9 C8 O1 110.7(2) . .
C9 C8 O2 125.7(3) . .
H7a C7 O1 109.28(15) . .
H7b C7 O1 109.28(15) . .
H7b C7 H7a 107.9 . .
C6 C7 O1 111.7(2) . .
C6 C7 H7a 109.28(17) . .
C6 C7 H7b 109.28(16) . .
C5 C6 C7 121.0(3) . .
C1 C6 C7 120.0(3) . .
C1 C6 C5 119.0(3) . .
H5 C5 C6 119.62(17) . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.62(19) . .
H4 C4 C5 120.06(19) . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120.06(19) . .
H3 C3 C4 119.90(19) . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.90(19) . .
H2 C2 C3 120.09(19) . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1(2) . .
C2 C1 C6 120.4(3) . .
H1 C1 C6 119.82(18) . .
H1 C1 C2 119.8(2) . .
C22 C17 N2 119.0(2) . .
C18 C17 N2 122.2(2) . .
C18 C17 C22 118.7(2) . .
C17 C22 N3 119.1(2) . .
C21 C22 N3 120.9(2) . .
C21 C22 C17 119.6(2) . .
C23 C24 N4 116.7(2) . .
C25 C24 N4 110.4(2) . .
C25 C24 C23 132.8(2) . .
C24 C23 N3 118.0(2) . .
H23 C23 N3 121.00(14) . .
H23 C23 C24 121.00(13) . .
C26 C25 C24 105.9(2) . .
C28 C25 C24 126.7(2) . .
C28 C25 C26 127.4(2) . .
C30 C26 C25 126.8(2) . .
C27 C26 C25 106.4(2) . .
C27 C26 C30 126.7(3) . .
H30a C30 C26 109.5 . .
H30b C30 C26 109.5 . .
H30b C30 H30a 109.5 . .
H30c C30 C26 109.5 . .
H30c C30 H30a 109.5 . .
H30c C30 H30b 109.5 . .
C26 C27 N4 110.8(2) . .
C31 C27 N4 121.1(2) . .
C31 C27 C26 128.1(2) . .
O4 C31 O3 123.0(3) . .
C27 C31 O3 126.3(3) . .
C27 C31 O4 110.7(2) . .
H32a C32 O4 110.13(17) . .
H32b C32 O4 110.13(17) . .
H32b C32 H32a 108.4 . .
C33 C32 O4 107.9(2) . .
C33 C32 H32a 110.13(19) . .
C33 C32 H32b 110.13(19) . .
C38 C33 C32 120.2(3) . .
C34 C33 C32 120.7(3) . .
C34 C33 C38 119.0(3) . .
H38 C38 C33 120.0(2) . .
C37 C38 C33 120.0(4) . .
C37 C38 H38 120.0(3) . .
H37 C37 C38 119.5(3) . .
C36 C37 C38 121.0(4) . .
C36 C37 H37 119.5(2) . .
H36 C36 C37 120.0(2) . .
C35 C36 C37 119.9(4) . .
C35 C36 H36 120.0(2) . .
H35 C35 C36 120.0(2) . .
C34 C35 C36 119.9(4) . .
C34 C35 H35 120.0(2) . .
C35 C34 C33 120.1(4) . .
H34 C34 C33 120.0(2) . .
H34 C34 C35 120.0(2) . .
H28a C28 C25 109.20(15) . .
H28b C28 C25 109.20(15) . .
H28b C28 H28a 107.9 . .
C29 C28 C25 112.0(2) . .
C29 C28 H28a 109.20(17) . .
C29 C28 H28b 109.20(18) . .
H29a C29 C28 109.5 . .
H29b C29 C28 109.5 . .
H29b C29 H29a 109.5 . .
H29c C29 C28 109.5 . .
H29c C29 H29a 109.5 . .
H29c C29 H29b 109.5 . .
C55 C60 N7 119.2(2) . .
C59 C60 N7 120.8(2) . .
C59 C60 C55 119.6(2) . .
C60 C55 N6 118.2(2) . .
C56 C55 N6 122.4(2) . .
C56 C55 C60 119.2(2) . .
H54 C54 N6 120.59(13) . .
C50 C54 N6 118.8(2) . .
C50 C54 H54 120.59(13) . .
C54 C50 N5 116.9(2) . .
C49 C50 N5 110.3(2) . .
C49 C50 C54 132.7(2) . .
C48 C47 N5 110.7(2) . .
C46 C47 N5 121.2(2) . .
C46 C47 C48 128.1(2) . .
C49 C48 C47 106.2(2) . .
C51 C48 C47 127.2(2) . .
C51 C48 C49 126.7(2) . .
C48 C49 C50 106.2(2) . .
C52 C49 C50 126.4(2) . .
C52 C49 C48 127.4(2) . .
H52a C52 C49 108.94(14) . .
H52b C52 C49 108.94(15) . .
H52b C52 H52a 107.8 . .
C53 C52 C49 113.2(2) . .
C53 C52 H52a 108.94(17) . .
C53 C52 H52b 108.94(18) . .
H53a C53 C52 109.5 . .
H53b C53 C52 109.5 . .
H53b C53 H53a 109.5 . .
H53c C53 C52 109.5 . .
H53c C53 H53a 109.5 . .
H53c C53 H53b 109.5 . .
H51a C51 C48 109.5 . .
H51b C51 C48 109.5 . .
H51b C51 H51a 109.5 . .
H51c C51 C48 109.5 . .
H51c C51 H51a 109.5 . .
H51c C51 H51b 109.5 . .
O6 C46 O5 123.5(2) . .
C47 C46 O5 111.3(2) . .
C47 C46 O6 125.2(2) . .
H45a C45 O5 109.23(15) . .
H45b C45 O5 109.23(14) . .
H45b C45 H45a 107.9 . .
C44 C45 O5 111.9(2) . .
C44 C45 H45a 109.23(15) . .
C44 C45 H45b 109.23(15) . .
C39 C44 C45 118.5(2) . .
C43 C44 C45 122.7(2) . .
C43 C44 C39 118.8(3) . .
H39 C39 C44 119.80(18) . .
C40 C39 C44 120.4(3) . .
C40 C39 H39 119.80(18) . .
H40 C40 C39 119.79(18) . .
C41 C40 C39 120.4(3) . .
C41 C40 H40 119.79(19) . .
H41 C41 C40 120.28(19) . .
C42 C41 C40 119.4(3) . .
C42 C41 H41 120.3(2) . .
H42 C42 C41 119.8(2) . .
C43 C42 C41 120.3(3) . .
C43 C42 H42 119.83(18) . .
C42 C43 C44 120.6(3) . .
H43 C43 C44 119.69(17) . .
H43 C43 C42 119.69(18) . .
H56 C56 C55 119.77(15) . .
C57 C56 C55 120.5(2) . .
C57 C56 H56 119.77(16) . .
H57 C57 C56 119.73(16) . .
C58 C57 C56 120.5(2) . .
C58 C57 H57 119.73(15) . .
H58 C58 C57 120.13(15) . .
C59 C58 C57 119.7(2) . .
C59 C58 H58 120.13(16) . .
C58 C59 C60 120.5(2) . .
H59 C59 C60 119.77(15) . .
H59 C59 C58 119.77(16) . .
H61 C61 N7 120.82(14) . .
C62 C61 N7 118.4(2) . .
C62 C61 H61 120.82(13) . .
C61 C62 N8 116.7(2) . .
C63 C62 N8 110.9(2) . .
C63 C62 C61 132.3(2) . .
C64 C65 N8 110.7(2) . .
C69 C65 N8 120.7(2) . .
C69 C65 C64 128.5(2) . .
C68 C64 C65 126.1(3) . .
C63 C64 C65 106.3(2) . .
C63 C64 C68 127.5(2) . .
H68a C68 C64 109.5 . .
H68b C68 C64 109.5 . .
H68b C68 H68a 109.5 . .
H68c C68 C64 109.5 . .
H68c C68 H68a 109.5 . .
H68c C68 H68b 109.5 . .
C64 C63 C62 105.7(2) . .
C66 C63 C62 125.0(2) . .
C66 C63 C64 129.3(2) . .
H66a C66 C63 108.79(15) . .
H66b C66 C63 108.79(15) . .
H66b C66 H66a 107.7 . .
C67 C66 C63 113.8(2) . .
C67 C66 H66a 108.79(16) . .
C67 C66 H66b 108.79(18) . .
H67a C67 C66 109.5 . .
H67b C67 C66 109.5 . .
H67b C67 H67a 109.5 . .
H67c C67 C66 109.5 . .
H67c C67 H67a 109.5 . .
H67c C67 H67b 109.5 . .
O8 C69 O7 123.4(3) . .
C65 C69 O7 110.7(2) . .
C65 C69 O8 125.9(3) . .
H70a C70 O7 109.97(19) . .
H70b C70 O7 109.97(17) . .
H70b C70 H70a 108.3 . .
C71 C70 O7 108.6(2) . .
C71 C70 H70a 109.97(19) . .
C71 C70 H70b 110.0(2) . .
C76 C71 C70 120.4(3) . .
C72 C71 C70 121.5(3) . .
C72 C71 C76 118.1(3) . .
H76 C76 C71 119.5(2) . .
C75 C76 C71 121.0(3) . .
C75 C76 H76 119.5(2) . .
H75 C75 C76 120.1(2) . .
C74 C75 C76 119.8(4) . .
C74 C75 H75 120.1(3) . .
H74 C74 C75 119.9(3) . .
C73 C74 C75 120.3(4) . .
C73 C74 H74 119.9(2) . .
H73 C73 C74 119.9(2) . .
C72 C73 C74 120.2(4) . .
C72 C73 H73 119.9(2) . .
C73 C72 C71 120.5(3) . .
H72 C72 C71 119.8(2) . .
H72 C72 C73 119.8(2) . .
H21 C21 C22 119.56(15) . .
C20 C21 C22 120.9(2) . .
C20 C21 H21 119.56(16) . .
H20 C20 C21 120.20(16) . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.20(16) . .
H19 C19 C20 119.83(16) . .
C18 C19 C20 120.3(2) . .
C18 C19 H19 119.83(16) . .
C19 C18 C17 120.8(2) . .
H18 C18 C17 119.59(15) . .
H18 C18 C19 119.59(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.0933(19) .
Zn1 N1 1.955(2) .
Zn1 N6 2.0706(19) .
Zn1 N5 1.959(2) .
Zn2 N3 2.0823(19) .
Zn2 N4 1.9599(19) .
Zn2 N7 2.0721(19) .
Zn2 N8 1.9599(19) .
O1 C8 1.363(3) .
O1 C7 1.454(3) .
O2 C8 1.201(3) .
O3 C31 1.205(3) .
O4 C31 1.356(3) .
O4 C32 1.441(3) .
O5 C46 1.353(3) .
O5 C45 1.447(3) .
O6 C46 1.208(3) .
O7 C69 1.346(3) .
O7 C70 1.458(3) .
O8 C69 1.198(3) .
N2 C16 1.305(3) .
N2 C17 1.415(3) .
N1 C12 1.364(3) .
N1 C9 1.353(3) .
N3 C22 1.410(3) .
N3 C23 1.304(3) .
N4 C24 1.367(3) .
N4 C27 1.354(3) .
N7 C60 1.410(3) .
N7 C61 1.300(3) .
N6 C55 1.417(3) .
N6 C54 1.306(3) .
N5 C50 1.367(3) .
N5 C47 1.353(3) .
N8 C62 1.364(3) .
N8 C65 1.350(3) .
C16 H16 0.9500 .
C16 C12 1.417(4) .
C12 C11 1.413(3) .
C9 C10 1.410(4) .
C9 C8 1.468(4) .
C10 C11 1.391(4) .
C10 C13 1.500(4) .
C11 C14 1.507(3) .
C14 H14a 0.9900 .
C14 H14b 0.9900 .
C14 C15 1.528(4) .
C15 H15a 0.9800 .
C15 H15b 0.9800 .
C15 H15c 0.9800 .
C13 H13a 0.9800 .
C13 H13b 0.9800 .
C13 H13c 0.9800 .
C7 H7a 0.9900 .
C7 H7b 0.9900 .
C7 C6 1.509(4) .
C6 C5 1.384(4) .
C6 C1 1.385(4) .
C5 H5 0.9500 .
C5 C4 1.380(4) .
C4 H4 0.9500 .
C4 C3 1.381(5) .
C3 H3 0.9500 .
C3 C2 1.375(5) .
C2 H2 0.9500 .
C2 C1 1.391(4) .
C1 H1 0.9500 .
C17 C22 1.404(3) .
C17 C18 1.399(3) .
C22 C21 1.394(4) .
C24 C23 1.419(3) .
C24 C25 1.415(3) .
C23 H23 0.9500 .
C25 C26 1.396(4) .
C25 C28 1.501(4) .
C26 C30 1.508(4) .
C26 C27 1.408(4) .
C30 H30a 0.9800 .
C30 H30b 0.9800 .
C30 H30c 0.9800 .
C27 C31 1.458(4) .
C32 H32a 0.9900 .
C32 H32b 0.9900 .
C32 C33 1.499(4) .
C33 C38 1.381(4) .
C33 C34 1.383(5) .
C38 H38 0.9500 .
C38 C37 1.375(5) .
C37 H37 0.9500 .
C37 C36 1.354(6) .
C36 H36 0.9500 .
C36 C35 1.374(6) .
C35 H35 0.9500 .
C35 C34 1.386(5) .
C34 H34 0.9500 .
C28 H28a 0.9900 .
C28 H28b 0.9900 .
C28 C29 1.524(4) .
C29 H29a 0.9800 .
C29 H29b 0.9800 .
C29 H29c 0.9800 .
C60 C55 1.401(3) .
C60 C59 1.395(3) .
C55 C56 1.392(3) .
C54 H54 0.9500 .
C54 C50 1.424(3) .
C50 C49 1.412(3) .
C47 C48 1.413(3) .
C47 C46 1.465(4) .
C48 C49 1.396(4) .
C48 C51 1.496(4) .
C49 C52 1.510(3) .
C52 H52a 0.9900 .
C52 H52b 0.9900 .
C52 C53 1.517(4) .
C53 H53a 0.9800 .
C53 H53b 0.9800 .
C53 H53c 0.9800 .
C51 H51a 0.9800 .
C51 H51b 0.9800 .
C51 H51c 0.9800 .
C45 H45a 0.9900 .
C45 H45b 0.9900 .
C45 C44 1.504(4) .
C44 C39 1.400(4) .
C44 C43 1.383(4) .
C39 H39 0.9500 .
C39 C40 1.381(4) .
C40 H40 0.9500 .
C40 C41 1.384(5) .
C41 H41 0.9500 .
C41 C42 1.382(5) .
C42 H42 0.9500 .
C42 C43 1.387(5) .
C43 H43 0.9500 .
C56 H56 0.9500 .
C56 C57 1.386(4) .
C57 H57 0.9500 .
C57 C58 1.377(4) .
C58 H58 0.9500 .
C58 C59 1.387(4) .
C59 H59 0.9500 .
C61 H61 0.9500 .
C61 C62 1.421(3) .
C62 C63 1.412(3) .
C65 C64 1.416(3) .
C65 C69 1.456(4) .
C64 C68 1.504(4) .
C64 C63 1.393(4) .
C68 H68a 0.9800 .
C68 H68b 0.9800 .
C68 H68c 0.9800 .
C63 C66 1.510(4) .
C66 H66a 0.9900 .
C66 H66b 0.9900 .
C66 C67 1.510(4) .
C67 H67a 0.9800 .
C67 H67b 0.9800 .
C67 H67c 0.9800 .
C70 H70a 0.9900 .
C70 H70b 0.9900 .
C70 C71 1.494(5) .
C71 C76 1.385(5) .
C71 C72 1.384(5) .
C76 H76 0.9500 .
C76 C75 1.380(5) .
C75 H75 0.9500 .
C75 C74 1.372(6) .
C74 H74 0.9500 .
C74 C73 1.358(6) .
C73 H73 0.9500 .
C73 C72 1.391(6) .
C72 H72 0.9500 .
C21 H21 0.9500 .
C21 C20 1.384(4) .
C20 H20 0.9500 .
C20 C19 1.382(4) .
C19 H19 0.9500 .
C19 C18 1.383(4) .
C18 H18 0.9500 .
