#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:05:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110893.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110893
loop_
_publ_author_name
'Diskin-Posner, Yael'
'Dahal, Sanjay'
'Goldberg, Israel'
_publ_section_title
;
 New effective synthons for supramolecular self-assembly of
 meso-carboxyphenylporphyrins
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              585
_journal_paper_doi               10.1039/b001189o
_journal_year                    2000
_chemical_formula_moiety         '(C48 H26 N4 O8 Zn2).13(C2 H6 O2)'
_chemical_formula_sum            'C74 H104 N4 O34 Zn2'
_chemical_formula_weight         1724.35
_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                 92.724(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6940(8)
_cell_length_b                   19.5100(9)
_cell_length_c                   32.5980(13)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.25
_cell_volume                     17593.1(12)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 degrees Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13909
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.975
_refine_ls_shift/su_mean         0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5931
_reflns_number_total             13909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001189osup1.cif
_cod_data_source_block           Compound(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110893
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
N1 N 0.42224(14) 0.7588(2) 0.38293(11) 0.0530(12) Uani 1 1 d .
N2 N 0.36219(13) 0.8025(2) 0.44826(12) 0.0521(11) Uani 1 1 d .
N3 N 0.41893(14) 0.7202(2) 0.50547(11) 0.0539(12) Uani 1 1 d .
N4 N 0.48136(13) 0.6816(2) 0.44140(11) 0.0526(11) Uani 1 1 d .
C5 C 0.50734(18) 0.6687(3) 0.40680(15) 0.0570(15) Uani 1 1 d .
C6 C 0.49549(18) 0.6945(3) 0.36784(14) 0.0540(15) Uani 1 1 d .
C7 C 0.4570(2) 0.7362(3) 0.35672(15) 0.0616(16) Uani 1 1 d .
C8 C 0.4450(2) 0.7630(3) 0.31635(14) 0.079(2) Uani 1 1 d .
H8 H 0.4620 0.7548 0.2929 0.095 Uiso 1 1 calc R
C9 C 0.4058(2) 0.8014(3) 0.31820(14) 0.0676(17) Uani 1 1 d .
H9 H 0.3907 0.8251 0.2964 0.081 Uiso 1 1 calc R
C10 C 0.39060(18) 0.8002(3) 0.36017(14) 0.0550(15) Uani 1 1 d .
C11 C 0.35192(18) 0.8361(3) 0.37437(14) 0.0519(14) Uani 1 1 d .
C12 C 0.33864(18) 0.8386(3) 0.41644(15) 0.0600(15) Uani 1 1 d .
C13 C 0.29755(17) 0.8741(3) 0.43258(16) 0.0618(15) Uani 1 1 d .
H13 H 0.2754 0.9009 0.4174 0.074 Uiso 1 1 calc R
C14 C 0.2969(2) 0.8617(3) 0.47321(16) 0.0628(16) Uani 1 1 d .
H14 H 0.2749 0.8788 0.4913 0.075 Uiso 1 1 calc R
C15 C 0.33667(19) 0.8172(3) 0.48306(14) 0.0576(15) Uani 1 1 d .
C16 C 0.34857(19) 0.7900(3) 0.52207(14) 0.0557(15) Uani 1 1 d .
C17 C 0.38673(19) 0.7465(3) 0.53181(14) 0.0573(16) Uani 1 1 d .
C18 C 0.4000(2) 0.7204(3) 0.57177(14) 0.0709(17) Uani 1 1 d .
H18 H 0.3835 0.7297 0.5953 0.085 Uiso 1 1 calc R
C19 C 0.4394(2) 0.6811(3) 0.57078(15) 0.0714(18) Uani 1 1 d .
H19 H 0.4556 0.6587 0.5926 0.086 Uiso 1 1 calc R
C20 C 0.45117(18) 0.6812(3) 0.52818(15) 0.0562(15) Uani 1 1 d .
C21 C 0.49224(18) 0.6481(3) 0.51408(14) 0.0546(15) Uani 1 1 d .
C22 C 0.50646(18) 0.6481(3) 0.47362(15) 0.0568(15) Uani 1 1 d .
C23 C 0.54866(18) 0.6158(3) 0.45996(15) 0.0622(16) Uani 1 1 d .
H23 H 0.5710 0.5900 0.4756 0.075 Uiso 1 1 calc R
C24 C 0.54944(18) 0.6305(3) 0.41886(16) 0.0622(16) Uani 1 1 d .
H24 H 0.5736 0.6176 0.4016 0.075 Uiso 1 1 calc R
C25 C 0.52957(19) 0.6755(3) 0.33456(15) 0.0611(16) Uani 1 1 d .
C26 C 0.5282(2) 0.6157(4) 0.31532(18) 0.096(2) Uani 1 1 d .
H26 H 0.5051 0.5831 0.3216 0.116 Uiso 1 1 calc R
C27 C 0.5617(2) 0.6015(4) 0.28526(18) 0.097(2) Uani 1 1 d .
H27 H 0.5620 0.5584 0.2731 0.116 Uiso 1 1 calc R
C28 C 0.59355(19) 0.6498(4) 0.27384(15) 0.0604(17) Uani 1 1 d .
C29 C 0.5949(3) 0.7112(4) 0.2931(2) 0.122(3) Uani 1 1 d .
H29 H 0.6176 0.7438 0.2860 0.146 Uiso 1 1 calc R
C30 C 0.5628(2) 0.7263(4) 0.3233(2) 0.111(3) Uani 1 1 d .
H30 H 0.5632 0.7691 0.3359 0.133 Uiso 1 1 calc R
C31 C 0.6286(2) 0.6296(4) 0.24136(16) 0.0673(19) Uani 1 1 d .
O32 O 0.65803(16) 0.6782(2) 0.23243(12) 0.0912(14) Uani 1 1 d .
H32 H 0.6645 0.6631 0.2046 0.40(8) Uiso 1 1 d R
O33 O 0.62690(13) 0.5721(2) 0.22627(10) 0.0688(12) Uani 1 1 d .
C34 C 0.3225(2) 0.8762(4) 0.34513(16) 0.0573(15) Uani 1 1 d .
C35 C 0.2950(2) 0.8469(3) 0.31460(17) 0.0709(17) Uani 1 1 d .
H35 H 0.2944 0.7994 0.3123 0.085 Uiso 1 1 calc R
C36 C 0.2678(2) 0.8862(4) 0.28674(16) 0.0688(17) Uani 1 1 d .
H36 H 0.2502 0.8644 0.2655 0.083 Uiso 1 1 calc R
C37 C 0.26604(19) 0.9548(4) 0.28953(16) 0.0615(17) Uani 1 1 d .
C38 C 0.2926(2) 0.9874(3) 0.31992(17) 0.0700(17) Uani 1 1 d .
H38 H 0.2920 1.0349 0.3222 0.084 Uiso 1 1 calc R
C39 C 0.3209(2) 0.9473(4) 0.34782(16) 0.0742(18) Uani 1 1 d .
H39 H 0.3392 0.9690 0.3687 0.089 Uiso 1 1 calc R
C40 C 0.2361(2) 1.0002(4) 0.25995(18) 0.0705(19) Uani 1 1 d .
O41 O 0.23639(17) 1.0624(3) 0.26108(13) 0.0912(15) Uani 1 1 d .
O42 O 0.20958(13) 0.9633(3) 0.23240(11) 0.0746(12) Uani 1 1 d .
H42 H 0.2071 0.9148 0.2362 0.45(9) Uiso 1 1 d R
C43 C 0.31678(18) 0.8137(3) 0.55622(14) 0.0585(16) Uani 1 1 d .
C44 C 0.2855(2) 0.7660(3) 0.57161(17) 0.0778(18) Uani 1 1 d .
H44 H 0.2831 0.7222 0.5604 0.093 Uiso 1 1 calc R
C45 C 0.25685(19) 0.7854(4) 0.60514(17) 0.081(2) Uani 1 1 d .
H45 H 0.2366 0.7536 0.6169 0.097 Uiso 1 1 calc R
C46 C 0.2595(2) 0.8523(3) 0.62007(15) 0.0592(15) Uani 1 1 d .
C47 C 0.2909(2) 0.8965(3) 0.60312(16) 0.0757(19) Uani 1 1 d .
H47 H 0.2935 0.9410 0.6133 0.091 Uiso 1 1 calc R
C48 C 0.3192(2) 0.8771(3) 0.57094(17) 0.0733(18) Uani 1 1 d .
H48 H 0.3399 0.9087 0.5597 0.088 Uiso 1 1 calc R
C49 C 0.2277(2) 0.8715(4) 0.65337(16) 0.0634(17) Uani 1 1 d .
O50 O 0.22505(12) 0.9328(2) 0.66137(10) 0.0654(11) Uani 1 1 d .
O51 O 0.20520(16) 0.8249(2) 0.67102(13) 0.1048(16) Uani 1 1 d .
C52 C 0.52364(19) 0.6088(4) 0.54452(15) 0.0571(15) Uani 1 1 d .
C53 C 0.5180(2) 0.5417(3) 0.55283(16) 0.0619(16) Uani 1 1 d .
H53 H 0.4933 0.5176 0.5389 0.074 Uiso 1 1 calc R
C54 C 0.5476(2) 0.5075(3) 0.58115(16) 0.0666(17) Uani 1 1 d .
H54 H 0.5432 0.4608 0.5853 0.080 Uiso 1 1 calc R
C55 C 0.58283(19) 0.5412(3) 0.60302(15) 0.0552(15) Uani 1 1 d .
C56 C 0.5889(2) 0.6092(4) 0.59598(19) 0.085(2) Uani 1 1 d .
H56 H 0.6129 0.6326 0.6112 0.102 Uiso 1 1 calc R
C57 C 0.5604(2) 0.6455(4) 0.56658(18) 0.089(2) Uani 1 1 d .
H57 H 0.5655 0.6919 0.5618 0.106 Uiso 1 1 calc R
C58 C 0.6150(2) 0.5072(4) 0.63455(19) 0.0679(18) Uani 1 1 d .
O59 O 0.63893(13) 0.5401(2) 0.66098(11) 0.0720(12) Uani 1 1 d .
O60 O 0.61872(13) 0.4415(2) 0.63240(9) 0.0719(11) Uani 1 1 d .
Zn61 Zn 0.41524(2) 0.72883(3) 0.442892(16) 0.0538(2) Uani 1 1 d .
Zn62 Zn 0.17584(2) 1.02710(3) 0.194731(16) 0.0538(2) Uani 1 1 d .
O63 O 0.37163(12) 0.64165(19) 0.43178(9) 0.0687(11) Uani 1 1 d .
H63 H 0.3836 0.6240 0.4023 0.082 Uiso 1 1 d R
C64 C 0.3340(2) 0.6144(4) 0.4580(2) 0.109(2) Uani 1 1 d .
H64A H 0.3092 0.5918 0.4409 0.131 Uiso 1 1 calc R
H64B H 0.3190 0.6521 0.4720 0.131 Uiso 1 1 calc R
C65 C 0.3548(3) 0.5641(4) 0.4895(2) 0.125(3) Uani 1 1 d .
H65A H 0.3696 0.5255 0.4761 0.150 Uiso 1 1 calc R
H65B H 0.3788 0.5860 0.5076 0.150 Uiso 1 1 calc R
O66 O 0.3139(2) 0.5419(3) 0.51196(19) 0.159(2) Uani 1 1 d .
H66 H 0.2912 0.5094 0.4927 0.56(14) 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'
O O 0.0106 0.0060 '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'
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
C10 N1 C7 107.2(4) . .
C10 N1 Zn61 126.2(3) . .
C7 N1 Zn61 126.4(4) . .
C12 N2 C15 105.4(4) . .
C12 N2 Zn61 126.7(3) . .
C15 N2 Zn61 126.9(4) . .
C20 N3 C17 107.3(4) . .
C20 N3 Zn61 126.0(3) . .
C17 N3 Zn61 126.4(3) . .
C5 N4 C22 105.6(4) . .
C5 N4 Zn61 126.7(3) . .
C22 N4 Zn61 127.3(3) . .
N4 C5 C6 124.6(5) . .
N4 C5 C24 108.6(4) . .
C6 C5 C24 126.6(5) . .
C7 C6 C5 126.9(4) . .
C7 C6 C25 117.2(4) . .
C5 C6 C25 115.9(5) . .
C6 C7 N1 125.2(5) . .
C6 C7 C8 126.7(5) . .
N1 C7 C8 108.2(5) . .
C9 C8 C7 108.5(5) . .
C9 C8 H8 125.8 . .
C7 C8 H8 125.7 . .
C8 C9 C10 108.0(5) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
N1 C10 C11 126.9(4) . .
N1 C10 C9 108.1(4) . .
C11 C10 C9 125.0(5) . .
C10 C11 C12 125.1(5) . .
C10 C11 C34 118.3(4) . .
C12 C11 C34 116.6(4) . .
N2 C12 C11 124.3(5) . .
N2 C12 C13 108.6(4) . .
C11 C12 C13 127.0(5) . .
C14 C13 C12 108.5(5) . .
C14 C13 H13 125.7 . .
C12 C13 H13 125.8 . .
C13 C14 C15 106.5(5) . .
C13 C14 H14 126.7 . .
C15 C14 H14 126.7 . .
N2 C15 C16 123.6(5) . .
N2 C15 C14 110.9(4) . .
C16 C15 C14 125.5(5) . .
C17 C16 C15 125.8(4) . .
C17 C16 C43 118.8(4) . .
C15 C16 C43 115.4(5) . .
N3 C17 C16 127.0(4) . .
N3 C17 C18 107.0(5) . .
C16 C17 C18 126.1(5) . .
C19 C18 C17 110.9(5) . .
C19 C18 H18 124.5 . .
C17 C18 H18 124.5 . .
C18 C19 C20 104.1(5) . .
C18 C19 H19 127.9 . .
C20 C19 H19 128.0 . .
N3 C20 C21 126.8(4) . .
N3 C20 C19 110.6(4) . .
C21 C20 C19 122.5(5) . .
C22 C21 C20 125.4(5) . .
C22 C21 C52 116.5(4) . .
C20 C21 C52 118.2(4) . .
N4 C22 C21 124.1(4) . .
N4 C22 C23 111.1(4) . .
C21 C22 C23 124.8(5) . .
C24 C23 C22 105.4(5) . .
C24 C23 H23 127.3 . .
C22 C23 H23 127.3 . .
C23 C24 C5 109.2(4) . .
C23 C24 H24 125.4 . .
C5 C24 H24 125.4 . .
C26 C25 C30 120.0(5) . .
C26 C25 C6 123.3(6) . .
C30 C25 C6 116.6(6) . .
C25 C26 C27 119.8(6) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 120.9(6) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.5 . .
C27 C28 C29 119.5(5) . .
C27 C28 C31 117.1(6) . .
C29 C28 C31 123.3(6) . .
C28 C29 C30 120.8(6) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C30 C25 118.8(6) . .
C29 C30 H30 120.6 . .
C25 C30 H30 120.6 . .
O33 C31 O32 126.3(6) . .
O33 C31 C28 120.3(7) . .
O32 C31 C28 113.4(7) . .
C31 O32 H32 97.6 . .
C31 O33 Zn62 127.6(4) . 3_545
C35 C34 C39 116.8(6) . .
C35 C34 C11 122.3(6) . .
C39 C34 C11 120.9(6) . .
C34 C35 C36 121.3(6) . .
C34 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C37 C36 C35 121.8(6) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C36 C37 C38 119.6(6) . .
C36 C37 C40 123.8(6) . .
C38 C37 C40 116.5(7) . .
C37 C38 C39 118.3(6) . .
C37 C38 H38 120.8 . .
C39 C38 H38 120.8 . .
C34 C39 C38 122.1(6) . .
C34 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
O41 C40 O42 123.9(7) . .
O41 C40 C37 124.0(7) . .
O42 C40 C37 112.0(6) . .
C40 O42 Zn62 108.0(4) . .
C40 O42 H42 119.0 . .
Zn62 O42 H42 132.4 . .
C48 C43 C44 121.2(5) . .
C48 C43 C16 121.7(5) . .
C44 C43 C16 117.1(6) . .
C43 C44 C45 118.6(6) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C46 C45 C44 119.5(5) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.2 . .
C47 C46 C45 118.5(5) . .
C47 C46 C49 123.5(6) . .
C45 C46 C49 118.0(6) . .
C46 C47 C48 121.7(6) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C43 C48 C47 120.4(5) . .
C43 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
O50 C49 O51 124.9(5) . .
O50 C49 C46 116.5(6) . .
O51 C49 C46 118.6(6) . .
C49 O50 Zn62 124.1(4) . 6_576
C53 C52 C57 118.6(6) . .
C53 C52 C21 124.1(6) . .
C57 C52 C21 117.3(6) . .
C52 C53 C54 122.3(6) . .
C52 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
C55 C54 C53 120.7(6) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.6 . .
C54 C55 C56 118.5(6) . .
C54 C55 C58 122.9(6) . .
C56 C55 C58 118.6(6) . .
C55 C56 C57 122.6(6) . .
C55 C56 H56 118.7 . .
C57 C56 H56 118.7 . .
C56 C57 C52 117.3(6) . .
C56 C57 H57 121.3 . .
C52 C57 H57 121.4 . .
O59 C58 O60 120.8(6) . .
O59 C58 C55 122.2(6) . .
O60 C58 C55 117.0(7) . .
C58 O59 Zn62 106.8(4) . 8_566
N3 Zn61 N4 89.11(16) . .
N3 Zn61 N1 165.57(17) . .
N4 Zn61 N1 88.90(15) . .
N3 Zn61 N2 88.55(16) . .
N4 Zn61 N2 162.16(16) . .
N1 Zn61 N2 88.98(16) . .
N3 Zn61 O63 96.09(15) . .
N4 Zn61 O63 97.93(15) . .
N1 Zn61 O63 98.34(14) . .
N2 Zn61 O63 99.90(14) . .
O50 Zn62 O33 129.49(18) 6_575 3_455
O50 Zn62 O42 106.29(15) 6_575 .
O33 Zn62 O42 106.20(15) 3_455 .
O50 Zn62 O59 108.34(15) 6_575 8_465
O33 Zn62 O59 103.85(16) 3_455 8_465
O42 Zn62 O59 98.48(19) . 8_465
C64 O63 Zn61 127.2(3) . .
C64 O63 H63 130.6 . .
Zn61 O63 H63 102.2 . .
O63 C64 C65 111.6(6) . .
O63 C64 H64A 109.4 . .
C65 C64 H64A 109.3 . .
O63 C64 H64B 109.2 . .
C65 C64 H64B 109.3 . .
H64A C64 H64B 108.0 . .
O66 C65 C64 104.9(6) . .
O66 C65 H65A 110.8 . .
C64 C65 H65A 110.8 . .
O66 C65 H65B 110.8 . .
C64 C65 H65B 110.7 . .
H65A C65 H65B 108.9 . .
C65 O66 H66 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.382(6) .
N1 C7 1.388(5) .
N1 Zn61 2.058(4) .
N2 C12 1.389(6) .
N2 C15 1.394(5) .
N2 Zn61 2.069(4) .
N3 C20 1.364(6) .
N3 C17 1.367(6) .
N3 Zn61 2.044(3) .
N4 C5 1.389(5) .
N4 C22 1.394(6) .
N4 Zn61 2.053(4) .
C5 C6 1.391(6) .
C5 C24 1.423(7) .
C6 C7 1.377(6) .
C6 C25 1.517(7) .
C7 C8 1.440(7) .
C8 C9 1.323(7) .
C8 H8 0.9300 .
C9 C10 1.451(6) .
C9 H9 0.9300 .
C10 C11 1.378(6) .
C11 C12 1.437(6) .
C11 C34 1.453(7) .
C12 C13 1.452(6) .
C13 C14 1.347(6) .
C13 H13 0.9300 .
C14 C15 1.427(7) .
C14 H14 0.9300 .
C15 C16 1.403(6) .
C16 C17 1.381(6) .
C16 C43 1.524(7) .
C17 C18 1.430(6) .
C18 C19 1.336(6) .
C18 H18 0.9300 .
C19 C20 1.441(6) .
C19 H19 0.9300 .
C20 C21 1.405(6) .
C21 C22 1.394(6) .
C21 C52 1.499(7) .
C22 C23 1.418(6) .
C23 C24 1.372(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.324(7) .
C25 C30 1.413(8) .
C26 C27 1.409(7) .
C26 H26 0.9300 .
C27 C28 1.354(7) .
C27 H27 0.9300 .
C28 C29 1.352(8) .
C28 C31 1.521(7) .
C29 C30 1.390(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O33 1.225(7) .
C31 O32 1.293(7) .
O32 H32 0.9773 .
O33 Zn62 1.949(4) 3_545
C34 C35 1.350(7) .
C34 C39 1.391(7) .
C35 C36 1.384(7) .
C35 H35 0.9300 .
C36 C37 1.344(7) .
C36 H36 0.9300 .
C37 C38 1.362(7) .
C37 C40 1.525(8) .
C38 C39 1.411(7) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O41 1.214(7) .
C40 O42 1.343(7) .
O42 Zn62 1.954(4) .
O42 H42 0.9591 .
C43 C48 1.327(7) .
C43 C44 1.382(7) .
C44 C45 1.432(7) .
C44 H44 0.9300 .
C45 C46 1.394(7) .
C45 H45 0.9300 .
C46 C47 1.361(7) .
C46 C49 1.479(7) .
C47 C48 1.392(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 O50 1.226(6) .
C49 O51 1.257(6) .
O50 Zn62 1.948(3) 6_576
C52 C53 1.347(7) .
C52 C57 1.413(7) .
C53 C54 1.376(7) .
C53 H53 0.9300 .
C54 C55 1.352(7) .
C54 H54 0.9300 .
C55 C56 1.358(7) .
C55 C58 1.485(8) .
C56 C57 1.405(7) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 O59 1.240(7) .
C58 O60 1.288(6) .
O59 Zn62 1.967(4) 8_566
Zn61 O63 2.108(4) .
Zn62 O50 1.948(3) 6_575
Zn62 O33 1.949(4) 3_455
Zn62 O59 1.967(4) 8_465
O63 C64 1.478(7) .
O63 H63 1.0871 .
C64 C65 1.514(8) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 O66 1.444(7) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
O66 H66 1.0738 .
