#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:13:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178941 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117020.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_4117020
loop_
_publ_author_name
'P. Bhyrappa'
'Scott R. Wilson'
'Kenneth S. Suslick'
_publ_section_title
;
 Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of
 Octahydroxy Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8492
_journal_page_last               8502
_journal_paper_doi               10.1021/ja971093w
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C44 H28 N4 O8, 4(C4 H8 O), 3(C H2 Cl2)'
_chemical_formula_sum            'C63 H66 Cl6 N4 O12 Zn'
_chemical_formula_weight         1349.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
? 
;
_cell_angle_alpha                99.71(2)
_cell_angle_beta                 108.52(2)
_cell_angle_gamma                107.49(2)
_cell_formula_units_Z            1
_cell_length_a                   10.212(3)
_cell_length_b                   12.365(3)
_cell_length_c                   14.628(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      11.60
_cell_measurement_theta_min      8.28
_cell_volume                     1597.6(8)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius) PROFILE (Coppens, 1972)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-theta scan profiles'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5931
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       platy
_exptl_crystal_F_000             700
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_obs          0.0680
_refine_ls_shift/esd_max         -0.074
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1243P)²+2.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2187
_refine_ls_wR_factor_obs         0.1883
_reflns_number_observed          4121
_reflns_number_total             5585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971093w_5.cif
_cod_data_source_block           Zn[T(3',5'-DHP)P](THF)2.2THF.3CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+2.8287P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+2.8287P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1597.6(7)
_cod_database_code               4117020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.0000 0.0000 0.0000 0.0446(3) Uani 1 d SD .
N1 N -0.0535(4) -0.0368(3) -0.1519(2) 0.0278(7) Uani 1 d . .
C1 C -0.0228(5) -0.1167(4) -0.2100(3) 0.0287(9) Uani 1 d . .
C2 C -0.0899(5) -0.1224(4) -0.3146(3) 0.0332(9) Uani 1 d . .
H2 H -0.0846(5) -0.1705(4) -0.3702(3) 0.040 Uiso 1 calc R .
C3 C -0.1612(5) -0.0472(4) -0.3186(3) 0.0313(9) Uani 1 d . .
H3 H -0.2163(5) -0.0324(4) -0.3776(3) 0.038 Uiso 1 calc R .
C4 C -0.1384(4) 0.0069(4) -0.2164(3) 0.0264(8) Uani 1 d . .
C5 C -0.1979(4) 0.0896(3) -0.1884(3) 0.0260(8) Uani 1 d . .
N2 N -0.1027(4) 0.1189(3) -0.0053(2) 0.0264(7) Uani 1 d . .
C6 C -0.1810(5) 0.1402(3) -0.0910(3) 0.0273(9) Uani 1 d . .
C7 C -0.2491(5) 0.2206(4) -0.0650(3) 0.0349(10) Uani 1 d . .
H7 H -0.3092(5) 0.2500(4) -0.1102(3) 0.042 Uiso 1 calc R .
C8 C -0.2115(5) 0.2465(4) 0.0353(3) 0.0366(10) Uani 1 d . .
H8 H -0.2405(5) 0.2973(4) 0.0741(3) 0.044 Uiso 1 calc R .
C9 C -0.1195(5) 0.1829(4) 0.0730(3) 0.0286(9) Uani 1 d . .
C10 C -0.0610(5) 0.1834(4) 0.1740(3) 0.0287(9) Uani 1 d . .
C21 C -0.2951(4) 0.1201(3) -0.2723(3) 0.0259(8) Uani 1 d . .
C22 C -0.2393(5) 0.2218(4) -0.2979(3) 0.0283(9) Uani 1 d . .
H22 H -0.1380(5) 0.2742(4) -0.2621(3) 0.034 Uiso 1 calc R .
C23 C -0.3333(5) 0.2465(3) -0.3767(3) 0.0282(9) Uani 1 d . .
C24 C -0.4808(4) 0.1727(3) -0.4290(3) 0.0267(8) Uani 1 d . .
H24 H -0.5438(4) 0.1908(3) -0.4825(3) 0.032 Uiso 1 calc R .
C25 C -0.5359(4) 0.0713(4) -0.4022(3) 0.0276(9) Uani 1 d . .
C26 C -0.4432(4) 0.0446(4) -0.3240(3) 0.0277(9) Uani 1 d . .
H26 H -0.4814(4) -0.0251(4) -0.3061(3) 0.033 Uiso 1 calc R .
O23 O -0.2822(4) 0.3440(3) -0.4078(2) 0.0376(7) Uani 1 d . .
H23 H -0.1885(4) 0.3709(28) -0.3846(33) 0.045 Uiso 1 calc R .
O25 O -0.6826(3) -0.0012(3) -0.4552(2) 0.0369(7) Uani 1 d . .
H25 H -0.6988(13) -0.0656(18) -0.4408(29) 0.044 Uiso 1 calc R .
C27 C -0.0926(4) 0.2589(4) 0.2488(3) 0.0271(9) Uani 1 d . .
C28 C -0.1762(5) 0.2075(4) 0.2992(3) 0.0291(9) Uani 1 d . .
H28 H -0.2127(5) 0.1239(4) 0.2872(3) 0.035 Uiso 1 calc R .
C29 C -0.2064(5) 0.2780(4) 0.3671(3) 0.0292(9) Uani 1 d . .
C30 C -0.1565(5) 0.4001(4) 0.3852(3) 0.0296(9) Uani 1 d . .
H30 H -0.1790(5) 0.4478(4) 0.4314(3) 0.035 Uiso 1 calc R .
C31 C -0.0734(5) 0.4503(3) 0.3341(3) 0.0285(9) Uani 1 d . .
C32 C -0.0403(5) 0.3816(4) 0.2667(3) 0.0289(9) Uani 1 d . .
H33 H 0.0178(5) 0.4177(4) 0.2327(3) 0.035 Uiso 1 calc R .
O29 O -0.2894(4) 0.2209(3) 0.4148(2) 0.0400(7) Uani 1 d . .
H29 H -0.2845(48) 0.2708(6) 0.4638(24) 0.048 Uiso 1 calc R .
O31 O -0.0178(4) 0.5702(3) 0.3483(2) 0.0397(7) Uani 1 d . .
H31 H -0.0641(41) 0.6017(7) 0.3752(38) 0.048 Uiso 1 calc R .
O40 O 0.2411(7) 0.1570(10) 0.0410(6) 0.084(3) Uani 0.457(4) d PDU 1
C41 C 0.3644(11) 0.2032(13) 0.1416(5) 0.084(4) Uani 0.457(4) d PDU 1
H41A H 0.3923(11) 0.1383(13) 0.1623(5) 0.101 Uiso 0.457(4) calc PR 1
H41B H 0.3352(11) 0.2417(13) 0.1926(5) 0.101 Uiso 0.457(4) calc PR 1
C42 C 0.4946(9) 0.2936(12) 0.1305(6) 0.087(4) Uani 0.457(4) d PDU 1
H42A H 0.5880(9) 0.2807(12) 0.1609(6) 0.105 Uiso 0.457(4) calc PR 1
H42B H 0.5094(9) 0.3754(12) 0.1639(6) 0.105 Uiso 0.457(4) calc PR 1
C43 C 0.4497(11) 0.2728(13) 0.0143(7) 0.100(6) Uani 0.457(4) d PDU 1
H43A H 0.4288(11) 0.3403(13) -0.0058(7) 0.120 Uiso 0.457(4) calc PR 1
H43B H 0.5303(11) 0.2627(13) -0.0056(7) 0.120 Uiso 0.457(4) calc PR 1
C44 C 0.3108(11) 0.1607(11) -0.0338(6) 0.065(3) Uani 0.457(4) d PDU 1
H44A H 0.2425(11) 0.1635(11) -0.0980(6) 0.078 Uiso 0.457(4) calc PR 1
H44B H 0.3366(11) 0.0902(11) -0.0471(6) 0.078 Uiso 0.457(4) calc PR 1
O40B O 0.2316(7) 0.1573(11) 0.0183(8) 0.081(3) Uani 0.309(7) d PDU 2
C41B C 0.3464(13) 0.1337(16) -0.0156(7) 0.062(3) Uani 0.309(7) d PDU 2
H41C H 0.3927(13) 0.1977(16) -0.0414(7) 0.074 Uiso 0.309(7) calc PR 2
H41D H 0.3029(13) 0.0569(16) -0.0687(7) 0.074 Uiso 0.309(7) calc PR 2
C42B C 0.4611(13) 0.1311(16) 0.0826(11) 0.087(4) Uani 0.309(7) d PDU 2
H42C H 0.5625(13) 0.1561(16) 0.0822(11) 0.104 Uiso 0.309(7) calc PR 2
H42D H 0.4329(13) 0.0507(16) 0.0913(11) 0.104 Uiso 0.309(7) calc PR 2
C43B C 0.4535(14) 0.2216(17) 0.1678(8) 0.077(4) Uani 0.309(7) d PDU 2
H43C H 0.4499(14) 0.1885(17) 0.2245(8) 0.093 Uiso 0.309(7) calc PR 2
H43D H 0.5419(14) 0.2966(17) 0.1938(8) 0.093 Uiso 0.309(7) calc PR 2
C44B C 0.3140(17) 0.2426(17) 0.1203(10) 0.090(4) Uani 0.309(7) d PDU 2
H44C H 0.2526(17) 0.2303(17) 0.1609(10) 0.108 Uiso 0.309(7) calc PR 2
H44D H 0.3389(17) 0.3248(17) 0.1160(10) 0.108 Uiso 0.309(7) calc PR 2
O40C O 0.2379(11) 0.1677(12) 0.0452(11) 0.077(3) Uani 0.233(7) d PDU 3
C41C C 0.3810(19) 0.1695(22) 0.1171(9) 0.082(4) Uani 0.233(7) d PDU 3
H41E H 0.3647(19) 0.1315(22) 0.1691(9) 0.098 Uiso 0.233(7) calc PR 3
H41F H 0.4555(19) 0.2515(22) 0.1507(9) 0.098 Uiso 0.233(7) calc PR 3
C42C C 0.4309(20) 0.0972(21) 0.0474(14) 0.076(4) Uani 0.233(7) d PDU 3
H42E H 0.3895(20) 0.0117(21) 0.0416(14) 0.091 Uiso 0.233(7) calc PR 3
H42F H 0.5411(20) 0.1251(21) 0.0734(14) 0.091 Uiso 0.233(7) calc PR 3
C43C C 0.3664(18) 0.1201(18) -0.0566(11) 0.049(3) Uani 0.233(7) d PDU 3
H43E H 0.4479(18) 0.1699(18) -0.0720(11) 0.058 Uiso 0.233(7) calc PR 3
H43F H 0.3106(18) 0.0442(18) -0.1113(11) 0.058 Uiso 0.233(7) calc PR 3
C44C C 0.2646(22) 0.1826(21) -0.0467(12) 0.067(4) Uani 0.233(7) d PDU 3
H44E H 0.3116(22) 0.2677(21) -0.0400(12) 0.081 Uiso 0.233(7) calc PR 3
H44F H 0.1693(22) 0.1474(21) -0.1067(12) 0.081 Uiso 0.233(7) calc PR 3
O50 O 0.1673(7) -0.6900(4) -0.4021(5) 0.093(2) Uani 1 d U .
C51 C 0.0979(12) -0.8117(6) -0.4054(6) 0.100(3) Uani 1 d U .
H51A H 0.1109(12) -0.8660(6) -0.4568(6) 0.120 Uiso 1 calc R .
H51B H -0.0101(12) -0.8333(6) -0.4214(6) 0.120 Uiso 1 calc R .
C52 C 0.1766(10) -0.8174(7) -0.3020(7) 0.097(2) Uani 1 d U .
H52A H 0.1220(10) -0.8041(7) -0.2589(7) 0.116 Uiso 1 calc R .
H52B H 0.1834(10) -0.8960(7) -0.3053(7) 0.116 Uiso 1 calc R .
C53 C 0.3282(10) -0.7228(7) -0.2604(7) 0.098(2) Uani 1 d U .
H53A H 0.3557(10) -0.6792(7) -0.1895(7) 0.117 Uiso 1 calc R .
H53B H 0.4036(10) -0.7567(7) -0.2635(7) 0.117 Uiso 1 calc R .
C54 C 0.3173(11) -0.6444(9) -0.3252(12) 0.152(5) Uani 1 d U .
H54A H 0.3413(11) -0.5634(9) -0.2841(12) 0.182 Uiso 1 calc R .
H54B H 0.3899(11) -0.6402(9) -0.3574(12) 0.182 Uiso 1 calc R .
Cl1 Cl 0.2594(7) 0.5015(6) 0.1400(3) 0.109(2) Uani 0.766(7) d PDU 1
Cl2 Cl 0.1639(5) 0.4345(3) -0.0777(2) 0.0965(11) Uani 0.766(7) d PDU 1
C70 C 0.1304(13) 0.4031(10) 0.0244(5) 0.111(4) Uani 0.766(7) d PDU 1
H70A H 0.1286(13) 0.3225(10) 0.0240(5) 0.133 Uiso 0.766(7) calc PR 1
H70B H 0.0303(13) 0.4022(10) 0.0169(5) 0.133 Uiso 0.766(7) calc PR 1
Cl1B Cl 0.2387(19) 0.4887(19) 0.1492(10) 0.097(4) Uani 0.234(7) d PDU 2
Cl2B Cl 0.2644(19) 0.4599(11) -0.0429(9) 0.109(3) Uani 0.234(7) d PDU 2
C70B C 0.2052(45) 0.3896(17) 0.0363(18) 0.102(7) Uani 0.234(7) d PDU 2
H70C H 0.2571(45) 0.3349(17) 0.0515(18) 0.122 Uiso 0.234(7) calc PR 2
H70D H 0.0969(45) 0.3417(17) 0.0017(18) 0.122 Uiso 0.234(7) calc PR 2
Cl3 Cl 0.5434(5) 0.6222(5) 0.6172(4) 0.1053(14) Uani 0.50 d PDU .
Cl4 Cl 0.4459(11) 0.4296(5) 0.4395(5) 0.156(3) Uani 0.50 d PDU .
C71 C 0.5958(17) 0.5477(16) 0.5302(15) 0.207(11) Uani 0.50 d PDU .
H71A H 0.6409(17) 0.6037(16) 0.4975(15) 0.248 Uiso 0.50 calc PR .
H71B H 0.6721(17) 0.5191(16) 0.5664(15) 0.248 Uiso 0.50 calc PR .
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'
Cl Cl 0.1484 0.1585 '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
N2 Zn N1 90.46(13) 2 2
N2 Zn N2 180.0 2 .
N1 Zn N2 89.54(13) 2 .
N2 Zn N1 89.53(13) 2 .
N1 Zn N1 180.0 2 .
N2 Zn N1 90.47(13) . .
N2 Zn O40 91.3(3) 2 2
N1 Zn O40 93.3(2) 2 2
N2 Zn O40 88.7(3) . 2
N1 Zn O40 86.7(2) . 2
N2 Zn O40 88.7(3) 2 .
N1 Zn O40 86.7(2) 2 .
N2 Zn O40 91.3(3) . .
N1 Zn O40 93.3(2) . .
O40 Zn O40 180.0 2 .
N2 Zn O40B 89.7(3) 2 2
N1 Zn O40B 86.2(3) 2 2
N2 Zn O40B 90.3(3) . 2
N1 Zn O40B 93.8(3) . 2
N2 Zn O40B 90.3(3) 2 .
N1 Zn O40B 93.8(3) 2 .
N2 Zn O40B 89.7(3) . .
N1 Zn O40B 86.2(3) . .
O40B Zn O40B 180.0 2 .
N2 Zn O40C 91.9(4) 2 .
N1 Zn O40C 85.3(4) 2 .
N2 Zn O40C 88.1(4) . .
N1 Zn O40C 94.7(4) . .
N2 Zn O40C 88.1(4) 2 2
N1 Zn O40C 94.7(4) 2 2
N2 Zn O40C 91.9(4) . 2
N1 Zn O40C 85.3(4) . 2
O40C Zn O40C 180.0 . 2
C1 N1 C4 106.5(3) . .
C1 N1 Zn 127.1(3) . .
C4 N1 Zn 126.2(3) . .
N1 C1 C10 125.6(4) . 2
N1 C1 C2 109.6(3) . .
C10 C1 C2 124.9(4) 2 .
C3 C2 C1 107.2(4) . .
C2 C3 C4 107.1(3) . .
N1 C4 C5 125.4(3) . .
N1 C4 C3 109.6(3) . .
C5 C4 C3 124.9(3) . .
C6 C5 C4 125.9(4) . .
C6 C5 C21 117.6(3) . .
C4 C5 C21 116.4(3) . .
C9 N2 C6 107.0(3) . .
C9 N2 Zn 127.0(3) . .
C6 N2 Zn 125.7(3) . .
N2 C6 C5 126.1(4) . .
N2 C6 C7 109.2(3) . .
C5 C6 C7 124.6(4) . .
C8 C7 C6 107.1(4) . .
C7 C8 C9 107.4(4) . .
N2 C9 C10 125.6(4) . .
N2 C9 C8 109.3(3) . .
C10 C9 C8 125.1(4) . .
C1 C10 C9 125.0(4) 2 .
C1 C10 C27 117.4(3) 2 .
C9 C10 C27 117.6(3) . .
C22 C21 C26 120.2(4) . .
C22 C21 C5 121.0(4) . .
C26 C21 C5 118.8(3) . .
C21 C22 C23 119.2(4) . .
O23 C23 C24 116.9(4) . .
O23 C23 C22 121.6(4) . .
C24 C23 C22 121.5(4) . .
C23 C24 C25 118.8(4) . .
O25 C25 C24 118.0(3) . .
O25 C25 C26 121.5(4) . .
C24 C25 C26 120.5(4) . .
C21 C26 C25 119.8(4) . .
C28 C27 C32 119.6(4) . .
C28 C27 C10 120.2(4) . .
C32 C27 C10 120.2(4) . .
C29 C28 C27 119.7(4) . .
O29 C29 C28 116.6(4) . .
O29 C29 C30 121.9(4) . .
C28 C29 C30 121.5(4) . .
C31 C30 C29 118.2(4) . .
O31 C31 C30 122.2(4) . .
O31 C31 C32 116.6(4) . .
C30 C31 C32 121.3(4) . .
C31 C32 C27 119.8(4) . .
C41 O40 C44 106.6(5) . .
C41 O40 Zn 123.7(6) . .
C44 O40 Zn 119.9(6) . .
O40 C41 C42 105.5(5) . .
C41 C42 C43 105.5(4) . .
C44 C43 C42 104.8(5) . .
O40 C44 C43 104.8(5) . .
C44B O40B C41B 106.3(5) . .
C44B O40B Zn 113.7(10) . .
C41B O40B Zn 123.7(9) . .
O40B C41B C42B 102.5(5) . .
C41B C42B C43B 103.7(5) . .
C44B C43B C42B 105.9(5) . .
O40B C44B C43B 107.3(6) . .
C44C O40C C41C 105.4(6) . .
C44C O40C Zn 110.4(11) . .
C41C O40C Zn 120.4(11) . .
O40C C41C C42C 102.6(6) . .
C41C C42C C43C 104.2(5) . .
C44C C43C C42C 105.9(5) . .
O40C C44C C43C 106.4(6) . .
C51 O50 C54 106.9(6) . .
O50 C51 C52 104.7(7) . .
C53 C52 C51 106.8(7) . .
C54 C53 C52 104.5(8) . .
O50 C54 C53 109.5(7) . .
Cl2 C70 Cl1 114.8(5) . .
Cl2B C70B Cl1B 112.6(9) . .
Cl4 C71 Cl3 111.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N2 2.045(3) 2
Zn N1 2.045(3) 2
Zn N2 2.045(3) .
Zn N1 2.045(3) .
Zn O40 2.446(6) 2
Zn O40 2.446(6) .
Zn O40B 2.471(8) 2
Zn O40B 2.471(8) .
Zn O40C 2.475(8) .
Zn O40C 2.475(8) 2
N1 C1 1.367(5) .
N1 C4 1.367(5) .
C1 C10 1.405(6) 2
C1 C2 1.444(5) .
C2 C3 1.339(6) .
C3 C4 1.443(6) .
C4 C5 1.405(6) .
C5 C6 1.389(6) .
C5 C21 1.497(5) .
N2 C9 1.367(5) .
N2 C6 1.371(5) .
C6 C7 1.440(6) .
C7 C8 1.347(6) .
C8 C9 1.437(6) .
C9 C10 1.405(5) .
C10 C1 1.405(6) 2
C10 C27 1.494(6) .
C21 C22 1.383(6) .
C21 C26 1.384(6) .
C22 C23 1.391(6) .
C23 O23 1.375(5) .
C23 C24 1.376(6) .
C24 C25 1.387(6) .
C25 O25 1.368(5) .
C25 C26 1.394(5) .
C27 C28 1.382(6) .
C27 C32 1.394(6) .
C28 C29 1.380(6) .
C29 O29 1.374(5) .
C29 C30 1.388(6) .
C30 C31 1.381(6) .
C31 O31 1.370(5) .
C31 C32 1.383(6) .
O40 C41 1.478(5) .
O40 C44 1.482(5) .
C41 C42 1.532(8) .
C42 C43 1.566(8) .
C43 C44 1.511(8) .
O40B C44B 1.478(7) .
O40B C41B 1.494(6) .
C41B C42B 1.551(9) .
C42B C43B 1.567(9) .
C43B C44B 1.494(9) .
O40C C44C 1.484(7) .
O40C C41C 1.496(7) .
C41C C42C 1.548(9) .
C42C C43C 1.566(9) .
C43C C44C 1.497(9) .
O50 C51 1.443(9) .
O50 C54 1.450(13) .
C51 C52 1.495(11) .
C52 C53 1.486(12) .
C53 C54 1.469(13) .
Cl1 C70 1.733(7) .
Cl2 C70 1.714(7) .
Cl1B C70B 1.747(12) .
Cl2B C70B 1.712(12) .
Cl3 C71 1.757(11) .
Cl4 C71 1.718(11) .
