#------------------------------------------------------------------------------
#$Date: 2019-11-24 15:41:57 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/52/1555213.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_1555213
loop_
_publ_author_name
'Zhou, Zaichun'
'Zhou, Xiaochun'
'Liu, Qiuhua'
'Zhang, Xi'
'Liu, Haomin'
_publ_section_title
;
 Fixation of Zinc(II) Ion to Dioxygen in a Highly Deformed Porphyrin:
 Implications for the Oxygen Carrier Mechanism of Distorted Heme.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4078
_journal_page_last               4081
_journal_paper_doi               10.1021/acs.orglett.5b02010
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C70 H77 Cl1.5 N4 O5 Zn'
_chemical_formula_weight         1172.90
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 131.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.3331(14)
_cell_length_b                   14.7758(5)
_cell_length_c                   28.6914(9)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    112.8(3)
_cell_measurement_theta_max      71.0250
_cell_measurement_theta_min      3.0690
_cell_volume                     12450.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112.8(3)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22014
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4964
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0644
_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)+(0.0766P)²+6.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7470
_reflns_number_total             11126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02010_si_004.cif
_cod_data_source_block           3-Zn
_cod_original_cell_volume        12450.8(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C70 H77 Cl1.50 N4 O5 Zn'
_cod_database_code               1555213
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
Cl2 Cl 0.5000 0.8037(2) 0.7500 0.145(2) Uani 1 2 d S
Zn1 Zn 0.747727(16) 0.36448(4) 0.11679(2) 0.01335(14) Uani 1 1 d .
O1 O 0.75586(10) 0.0803(2) 0.23927(13) 0.0237(7) Uani 1 1 d .
O2 O 0.89601(9) 0.1690(2) 0.28969(12) 0.0211(6) Uani 1 1 d .
O3 O 0.72144(9) 0.39992(19) -0.07843(12) 0.0185(6) Uani 1 1 d .
O4 O 0.58377(9) 0.3506(2) -0.09975(13) 0.0243(7) Uani 1 1 d .
O5 O 0.73029(9) 0.2498(2) 0.06050(13) 0.0258(7) Uani 1 1 d .
H5 H 0.7482 0.2122 0.0665 0.039 Uiso 1 1 d R
N1 N 0.69227(10) 0.3544(2) 0.11107(14) 0.0141(7) Uani 1 1 d .
N2 N 0.78774(10) 0.3162(2) 0.20632(14) 0.0165(7) Uani 1 1 d .
N3 N 0.80606(10) 0.4063(2) 0.13551(14) 0.0149(7) Uani 1 1 d .
N4 N 0.71137(10) 0.4550(2) 0.04420(14) 0.0147(7) Uani 1 1 d .
C1 C 0.64829(13) 0.3771(3) 0.05988(17) 0.0144(8) Uani 1 1 d .
C2 C 0.61719(13) 0.3304(3) 0.06129(17) 0.0166(8) Uani 1 1 d .
H2 H 0.5856 0.3343 0.0317 0.020 Uiso 1 1 calc R
C3 C 0.64230(13) 0.2793(3) 0.11374(18) 0.0197(9) Uani 1 1 d .
H3 H 0.6313 0.2416 0.1271 0.024 Uiso 1 1 calc R
C4 C 0.68922(13) 0.2942(3) 0.14482(17) 0.0156(8) Uani 1 1 d .
C5 C 0.72714(13) 0.2613(3) 0.20470(18) 0.0175(8) Uani 1 1 d .
C6 C 0.77294(13) 0.2815(3) 0.23445(17) 0.0151(8) Uani 1 1 d .
C7 C 0.81097(13) 0.2688(3) 0.29932(17) 0.0160(8) Uani 1 1 d .
H7 H 0.8100 0.2468 0.3288 0.019 Uiso 1 1 calc R
C8 C 0.84840(13) 0.2944(3) 0.31019(17) 0.0174(8) Uani 1 1 d .
H8 H 0.8780 0.2945 0.3487 0.021 Uiso 1 1 calc R
C9 C 0.83441(12) 0.3215(3) 0.25168(17) 0.0158(8) Uani 1 1 d .
C10 C 0.86376(13) 0.3430(3) 0.24069(17) 0.0161(8) Uani 1 1 d .
C11 C 0.85005(13) 0.3796(3) 0.18612(17) 0.0152(8) Uani 1 1 d .
C12 C 0.87884(13) 0.3987(3) 0.17241(17) 0.0179(8) Uani 1 1 d .
H12 H 0.9099 0.3870 0.1984 0.021 Uiso 1 1 calc R
C13 C 0.85241(13) 0.4366(3) 0.11510(18) 0.0184(8) Uani 1 1 d .
H13 H 0.8618 0.4550 0.0942 0.022 Uiso 1 1 calc R
C14 C 0.80669(12) 0.4433(3) 0.09210(17) 0.0138(8) Uani 1 1 d .
C15 C 0.76953(13) 0.4845(3) 0.03697(16) 0.0140(8) Uani 1 1 d .
C16 C 0.72616(12) 0.4958(3) 0.01783(17) 0.0146(8) Uani 1 1 d .
C17 C 0.68988(13) 0.5505(3) -0.03446(17) 0.0165(8) Uani 1 1 d .
H17 H 0.6916 0.5870 -0.0592 0.020 Uiso 1 1 calc R
C18 C 0.65312(13) 0.5386(3) -0.04072(17) 0.0160(8) Uani 1 1 d .
H18 H 0.6247 0.5652 -0.0706 0.019 Uiso 1 1 calc R
C19 C 0.66638(12) 0.4759(3) 0.00837(17) 0.0148(8) Uani 1 1 d .
C20 C 0.63612(13) 0.4378(3) 0.01291(17) 0.0146(8) Uani 1 1 d .
C21 C 0.71983(13) 0.2074(3) 0.24139(18) 0.0187(8) Uani 1 1 d .
C22 C 0.69607(13) 0.2451(3) 0.25770(18) 0.0197(9) Uani 1 1 d .
H22 H 0.6847 0.3036 0.2446 0.024 Uiso 1 1 calc R
C23 C 0.68906(14) 0.1978(3) 0.2928(2) 0.0237(9) Uani 1 1 d .
C24 C 0.70687(15) 0.1105(3) 0.3120(2) 0.0272(10) Uani 1 1 d .
H24 H 0.7033 0.0779 0.3363 0.033 Uiso 1 1 calc R
C25 C 0.72959(16) 0.0715(3) 0.2960(2) 0.0286(10) Uani 1 1 d .
H25 H 0.7406 0.0129 0.3091 0.034 Uiso 1 1 calc R
C26 C 0.73654(14) 0.1178(3) 0.26034(19) 0.0229(9) Uani 1 1 d .
C27 C 0.78219(15) -0.0011(3) 0.26733(19) 0.0231(9) Uani 1 1 d .
H27A H 0.7760 -0.0402 0.2353 0.028 Uiso 1 1 calc R
H27B H 0.7736 -0.0331 0.2877 0.028 Uiso 1 1 calc R
C28 C 0.83245(15) 0.0215(3) 0.3147(2) 0.0252(10) Uani 1 1 d .
H28A H 0.8498 -0.0335 0.3358 0.030 Uiso 1 1 calc R
H28B H 0.8383 0.0623 0.3458 0.030 Uiso 1 1 calc R
C29 C 0.84793(14) 0.0653(3) 0.28361(19) 0.0236(9) Uani 1 1 d .
H29A H 0.8472 0.0198 0.2585 0.028 Uiso 1 1 calc R
H29B H 0.8261 0.1118 0.2554 0.028 Uiso 1 1 calc R
C30 C 0.89457(15) 0.1073(3) 0.32652(19) 0.0243(9) Uani 1 1 d .
H30A H 0.8998 0.1390 0.3604 0.029 Uiso 1 1 calc R
H30B H 0.9178 0.0611 0.3442 0.029 Uiso 1 1 calc R
C31 C 0.92787(13) 0.2367(3) 0.31854(18) 0.0196(9) Uani 1 1 d .
C32 C 0.97343(13) 0.2202(3) 0.36924(19) 0.0234(9) Uani 1 1 d .
H32 H 0.9824 0.1637 0.3884 0.028 Uiso 1 1 calc R
C33 C 1.00583(13) 0.2873(3) 0.39176(18) 0.0223(9) Uani 1 1 d .
H33 H 1.0364 0.2749 0.4254 0.027 Uiso 1 1 calc R
C34 C 0.99315(13) 0.3725(3) 0.36464(17) 0.0193(9) Uani 1 1 d .
C35 C 0.94693(13) 0.3906(3) 0.31703(17) 0.0180(8) Uani 1 1 d .
H35 H 0.9379 0.4487 0.3004 0.022 Uiso 1 1 calc R
C36 C 0.91370(12) 0.3240(3) 0.29340(17) 0.0156(8) Uani 1 1 d .
C37 C 0.77378(13) 0.5154(3) -0.00891(17) 0.0160(8) Uani 1 1 d .
C38 C 0.80375(12) 0.5849(3) 0.00511(17) 0.0167(8) Uani 1 1 d .
H38 H 0.8210 0.6135 0.0437 0.020 Uiso 1 1 calc R
C39 C 0.80854(13) 0.6124(3) -0.03636(18) 0.0190(9) Uani 1 1 d .
C40 C 0.78171(14) 0.5688(3) -0.09443(19) 0.0237(9) Uani 1 1 d .
H40 H 0.7835 0.5869 -0.1238 0.028 Uiso 1 1 calc R
C41 C 0.75276(14) 0.4993(3) -0.10864(19) 0.0229(9) Uani 1 1 d .
H41 H 0.7362 0.4697 -0.1468 0.028 Uiso 1 1 calc R
C42 C 0.74801(13) 0.4727(3) -0.06655(18) 0.0176(8) Uani 1 1 d .
C43 C 0.67352(14) 0.4041(3) -0.13481(19) 0.0224(9) Uani 1 1 d .
H43A H 0.6689 0.3781 -0.1697 0.027 Uiso 1 1 calc R
H43B H 0.6632 0.4665 -0.1448 0.027 Uiso 1 1 calc R
C44 C 0.64748(13) 0.3510(3) -0.12233(19) 0.0218(9) Uani 1 1 d .
H44A H 0.6581 0.3683 -0.0819 0.026 Uiso 1 1 calc R
H44B H 0.6537 0.2871 -0.1208 0.026 Uiso 1 1 calc R
C45 C 0.59598(14) 0.3669(3) -0.1722(2) 0.0278(10) Uani 1 1 d .
H45A H 0.5901 0.4314 -0.1761 0.033 Uiso 1 1 calc R
H45B H 0.5851 0.3453 -0.2121 0.033 Uiso 1 1 calc R
C46 C 0.56967(14) 0.3200(3) -0.1579(2) 0.0294(11) Uani 1 1 d .
H46A H 0.5374 0.3319 -0.1913 0.035 Uiso 1 1 calc R
H46B H 0.5743 0.2552 -0.1560 0.035 Uiso 1 1 calc R
C47 C 0.56255(13) 0.4226(3) -0.09792(18) 0.0176(8) Uani 1 1 d .
C48 C 0.51946(14) 0.4548(3) -0.14738(18) 0.0247(10) Uani 1 1 d .
H48 H 0.5033 0.4311 -0.1872 0.030 Uiso 1 1 calc R
C49 C 0.50025(13) 0.5230(3) -0.13739(18) 0.0217(9) Uani 1 1 d .
H49 H 0.4713 0.5442 -0.1712 0.026 Uiso 1 1 calc R
C50 C 0.52276(14) 0.5604(3) -0.07877(19) 0.0214(9) Uani 1 1 d .
C51 C 0.56666(13) 0.5290(3) -0.03047(18) 0.0179(8) Uani 1 1 d .
H51 H 0.5830 0.5539 0.0090 0.021 Uiso 1 1 calc R
C52 C 0.58732(12) 0.4623(3) -0.03826(18) 0.0171(8) Uani 1 1 d .
C53 C 0.66334(16) 0.2374(3) 0.3112(2) 0.0285(10) Uani 1 1 d .
C54 C 0.64639(19) 0.3336(4) 0.2866(3) 0.0425(13) Uani 1 1 d .
H54A H 0.6290 0.3543 0.2970 0.064 Uiso 1 1 calc R
H54B H 0.6275 0.3340 0.2420 0.064 Uiso 1 1 calc R
H54C H 0.6720 0.3730 0.3052 0.064 Uiso 1 1 calc R
C55 C 0.62259(19) 0.1762(4) 0.2860(3) 0.0541(16) Uani 1 1 d .
H55A H 0.6332 0.1159 0.3017 0.081 Uiso 1 1 calc R
H55B H 0.6018 0.1753 0.2412 0.081 Uiso 1 1 calc R
H55C H 0.6074 0.1993 0.2992 0.081 Uiso 1 1 calc R
C56 C 0.69405(18) 0.2415(4) 0.3816(2) 0.0402(13) Uani 1 1 d .
H56A H 0.7176 0.2855 0.3979 0.060 Uiso 1 1 calc R
H56B H 0.7076 0.1832 0.3990 0.060 Uiso 1 1 calc R
H56C H 0.6765 0.2584 0.3924 0.060 Uiso 1 1 calc R
C57 C 1.02796(13) 0.4471(3) 0.38370(18) 0.0232(9) Uani 1 1 d .
C58 C 1.02541(15) 0.4616(4) 0.3283(2) 0.0307(11) Uani 1 1 d .
H58A H 0.9960 0.4854 0.2934 0.046 Uiso 1 1 calc R
H58B H 1.0300 0.4049 0.3168 0.046 Uiso 1 1 calc R
H58C H 1.0486 0.5036 0.3400 0.046 Uiso 1 1 calc R
C59 C 1.01692(15) 0.5356(3) 0.3983(2) 0.0312(11) Uani 1 1 d .
H59A H 0.9859 0.5521 0.3638 0.047 Uiso 1 1 calc R
H59B H 1.0369 0.5823 0.4055 0.047 Uiso 1 1 calc R
H59C H 1.0210 0.5280 0.4350 0.047 Uiso 1 1 calc R
C60 C 1.07720(14) 0.4184(4) 0.4412(2) 0.0332(11) Uani 1 1 d .
H60A H 1.0978 0.4670 0.4529 0.050 Uiso 1 1 calc R
H60B H 1.0855 0.3659 0.4310 0.050 Uiso 1 1 calc R
H60C H 1.0788 0.4046 0.4754 0.050 Uiso 1 1 calc R
C61 C 0.84078(14) 0.6903(3) -0.02173(19) 0.0225(9) Uani 1 1 d .
C62 C 0.81273(15) 0.7720(3) -0.0613(2) 0.0291(10) Uani 1 1 d .
H62A H 0.7971 0.7953 -0.0488 0.044 Uiso 1 1 calc R
H62B H 0.7909 0.7545 -0.1045 0.044 Uiso 1 1 calc R
H62C H 0.8324 0.8178 -0.0558 0.044 Uiso 1 1 calc R
C63 C 0.87350(15) 0.7168(3) 0.0475(2) 0.0298(11) Uani 1 1 d .
H63A H 0.8938 0.7631 0.0552 0.045 Uiso 1 1 calc R
H63B H 0.8908 0.6647 0.0726 0.045 Uiso 1 1 calc R
H63C H 0.8564 0.7391 0.0579 0.045 Uiso 1 1 calc R
C64 C 0.86976(15) 0.6586(4) -0.0369(2) 0.0304(11) Uani 1 1 d .
H64A H 0.8502 0.6434 -0.0804 0.046 Uiso 1 1 calc R
H64B H 0.8872 0.6064 -0.0122 0.046 Uiso 1 1 calc R
H64C H 0.8900 0.7064 -0.0277 0.046 Uiso 1 1 calc R
C65 C 0.50141(14) 0.6371(3) -0.07001(19) 0.0236(9) Uani 1 1 d .
C66 C 0.49770(19) 0.7221(4) -0.1053(3) 0.0464(14) Uani 1 1 d .
H66A H 0.4784 0.7087 -0.1490 0.070 Uiso 1 1 calc R
H66B H 0.5274 0.7386 -0.0891 0.070 Uiso 1 1 calc R
H66C H 0.4850 0.7715 -0.0995 0.070 Uiso 1 1 calc R
C67 C 0.45446(16) 0.6117(4) -0.0963(2) 0.0379(12) Uani 1 1 d .
H67A H 0.4563 0.5589 -0.0752 0.057 Uiso 1 1 calc R
H67B H 0.4354 0.5990 -0.1401 0.057 Uiso 1 1 calc R
H67C H 0.4417 0.6609 -0.0905 0.057 Uiso 1 1 calc R
C68 C 0.52939(17) 0.6643(4) -0.0029(2) 0.0395(12) Uani 1 1 d .
H68A H 0.5138 0.7110 -0.0001 0.059 Uiso 1 1 calc R
H68B H 0.5584 0.6865 0.0134 0.059 Uiso 1 1 calc R
H68C H 0.5338 0.6128 0.0210 0.059 Uiso 1 1 calc R
C69 C 0.68519(15) 0.2137(3) 0.0180(2) 0.0305(11) Uani 1 1 d .
H69A H 0.6794 0.1802 0.0408 0.046 Uiso 1 1 calc R
H69B H 0.6822 0.1744 -0.0112 0.046 Uiso 1 1 calc R
H69C H 0.6637 0.2624 -0.0041 0.046 Uiso 1 1 calc R
Cl1 Cl 0.54907(5) 0.63706(12) 0.79264(7) 0.0594(4) Uani 1 1 d .
C70 C 0.5057(4) 0.6854(9) 0.7750(4) 0.133(4) Uani 1 1 d .
H70 H 0.5081 0.6842 0.8112 0.159 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
C70 Cl2 C70 37.3(5) 2_656 .
N2 Zn1 N4 159.09(13) . .
N2 Zn1 N3 89.09(13) . .
N4 Zn1 N3 88.44(13) . .
N2 Zn1 N1 87.98(12) . .
N4 Zn1 N1 88.86(12) . .
N3 Zn1 N1 164.45(13) . .
N2 Zn1 O5 105.46(13) . .
N4 Zn1 O5 95.41(12) . .
N3 Zn1 O5 100.21(12) . .
N1 Zn1 O5 95.29(12) . .
C26 O1 C27 119.9(3) . .
C31 O2 C30 119.4(3) . .
C42 O3 C43 116.8(3) . .
C47 O4 C46 120.8(3) . .
C69 O5 Zn1 122.5(3) . .
C69 O5 H5 109.5 . .
Zn1 O5 H5 125.7 . .
C1 N1 C4 105.8(3) . .
C1 N1 Zn1 125.2(2) . .
C4 N1 Zn1 124.6(3) . .
C6 N2 C9 106.6(3) . .
C6 N2 Zn1 126.5(2) . .
C9 N2 Zn1 126.5(3) . .
C14 N3 C11 107.5(3) . .
C14 N3 Zn1 124.6(2) . .
C11 N3 Zn1 125.7(3) . .
C16 N4 C19 107.4(3) . .
C16 N4 Zn1 125.8(2) . .
C19 N4 Zn1 126.3(3) . .
N1 C1 C20 124.3(3) . .
N1 C1 C2 110.2(3) . .
C20 C1 C2 125.5(3) . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 106.9(3) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N1 C4 C5 124.1(3) . .
N1 C4 C3 109.9(3) . .
C5 C4 C3 125.6(4) . .
C4 C5 C6 123.3(4) . .
C4 C5 C21 119.8(3) . .
C6 C5 C21 116.8(3) . .
N2 C6 C5 126.2(3) . .
N2 C6 C7 109.3(3) . .
C5 C6 C7 124.5(4) . .
C8 C7 C6 107.6(3) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 107.4(3) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 125.0(3) . .
N2 C9 C8 108.9(3) . .
C10 C9 C8 126.0(3) . .
C11 C10 C9 125.2(3) . .
C11 C10 C36 118.4(3) . .
C9 C10 C36 116.4(3) . .
C10 C11 N3 125.0(4) . .
C10 C11 C12 126.6(4) . .
N3 C11 C12 108.4(3) . .
C13 C12 C11 107.6(3) . .
C13 C12 H12 126.2 . .
C11 C12 H12 126.2 . .
C12 C13 C14 107.4(3) . .
C12 C13 H13 126.3 . .
C14 C13 H13 126.3 . .
N3 C14 C15 124.5(3) . .
N3 C14 C13 109.0(3) . .
C15 C14 C13 126.5(3) . .
C14 C15 C16 125.3(3) . .
C14 C15 C37 118.9(3) . .
C16 C15 C37 115.7(3) . .
N4 C16 C15 125.7(3) . .
N4 C16 C17 109.4(3) . .
C15 C16 C17 124.9(3) . .
C18 C17 C16 107.3(3) . .
C18 C17 H17 126.4 . .
C16 C17 H17 126.4 . .
C17 C18 C19 106.9(3) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
N4 C19 C20 126.5(3) . .
N4 C19 C18 108.8(3) . .
C20 C19 C18 124.4(3) . .
C19 C20 C1 125.1(3) . .
C19 C20 C52 115.4(3) . .
C1 C20 C52 119.4(3) . .
C22 C21 C26 118.9(4) . .
C22 C21 C5 120.3(4) . .
C26 C21 C5 120.8(4) . .
C23 C22 C21 122.3(4) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C24 C23 C22 117.4(4) . .
C24 C23 C53 119.3(4) . .
C22 C23 C53 123.3(4) . .
C25 C24 C23 121.5(4) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 121.8(4) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
O1 C26 C25 124.2(4) . .
O1 C26 C21 117.6(4) . .
C25 C26 C21 118.1(4) . .
O1 C27 C28 110.1(3) . .
O1 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
O1 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.2 . .
C27 C28 C29 111.1(3) . .
C27 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 116.2(4) . .
C30 C29 H29A 108.2 . .
C28 C29 H29A 108.2 . .
C30 C29 H29B 108.2 . .
C28 C29 H29B 108.2 . .
H29A C29 H29B 107.4 . .
O2 C30 C29 106.6(3) . .
O2 C30 H30A 110.4 . .
C29 C30 H30A 110.4 . .
O2 C30 H30B 110.4 . .
C29 C30 H30B 110.4 . .
H30A C30 H30B 108.6 . .
O2 C31 C32 122.1(4) . .
O2 C31 C36 118.1(3) . .
C32 C31 C36 119.8(4) . .
C31 C32 C33 120.6(4) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 120.7(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 118.2(4) . .
C33 C34 C57 123.0(4) . .
C35 C34 C57 118.8(4) . .
C34 C35 C36 122.0(4) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 118.3(4) . .
C35 C36 C10 121.9(4) . .
C31 C36 C10 119.7(4) . .
C42 C37 C38 118.8(3) . .
C42 C37 C15 119.1(4) . .
C38 C37 C15 122.1(3) . .
C39 C38 C37 122.4(4) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C40 117.5(4) . .
C38 C39 C61 122.7(4) . .
C40 C39 C61 119.8(4) . .
C41 C40 C39 121.0(4) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C42 120.9(4) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
O3 C42 C37 118.9(3) . .
O3 C42 C41 121.5(4) . .
C37 C42 C41 119.4(4) . .
O3 C43 C44 107.2(3) . .
O3 C43 H43A 110.3 . .
C44 C43 H43A 110.3 . .
O3 C43 H43B 110.3 . .
C44 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C43 C44 C45 112.5(4) . .
C43 C44 H44A 109.1 . .
C45 C44 H44A 109.1 . .
C43 C44 H44B 109.1 . .
C45 C44 H44B 109.1 . .
H44A C44 H44B 107.8 . .
C46 C45 C44 113.2(4) . .
C46 C45 H45A 108.9 . .
C44 C45 H45A 108.9 . .
C46 C45 H45B 108.9 . .
C44 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
O4 C46 C45 111.5(4) . .
O4 C46 H46A 109.3 . .
C45 C46 H46A 109.3 . .
O4 C46 H46B 109.3 . .
C45 C46 H46B 109.3 . .
H46A C46 H46B 108.0 . .
O4 C47 C48 126.0(4) . .
O4 C47 C52 114.8(3) . .
C48 C47 C52 119.1(4) . .
C47 C48 C49 119.8(4) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 122.5(4) . .
C50 C49 H49 118.7 . .
C48 C49 H49 118.7 . .
C51 C50 C49 116.2(4) . .
C51 C50 C65 122.5(4) . .
C49 C50 C65 121.1(4) . .
C52 C51 C50 123.3(4) . .
C52 C51 H51 118.3 . .
C50 C51 H51 118.3 . .
C51 C52 C47 118.9(3) . .
C51 C52 C20 121.5(4) . .
C47 C52 C20 119.4(4) . .
C56 C53 C54 107.2(4) . .
C56 C53 C23 110.5(4) . .
C54 C53 C23 112.3(4) . .
C56 C53 C55 108.0(4) . .
C54 C53 C55 109.4(4) . .
C23 C53 C55 109.4(4) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59 C57 C58 109.3(4) . .
C59 C57 C34 111.2(3) . .
C58 C57 C34 107.4(3) . .
C59 C57 C60 109.0(4) . .
C58 C57 C60 108.3(4) . .
C34 C57 C60 111.5(4) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C63 109.4(4) . .
C62 C61 C64 109.6(4) . .
C63 C61 C64 107.6(3) . .
C62 C61 C39 109.4(3) . .
C63 C61 C39 111.8(3) . .
C64 C61 C39 109.0(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C68 C65 C67 108.5(4) . .
C68 C65 C50 113.3(4) . .
C67 C65 C50 111.0(4) . .
C68 C65 C66 106.8(4) . .
C67 C65 C66 108.8(4) . .
C50 C65 C66 108.4(4) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O5 C69 H69A 109.5 . .
O5 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
O5 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C70 Cl1 C70 39.6(6) . 2_656
C70 C70 Cl1 81.4(11) 2_656 .
C70 C70 Cl1 59.0(9) 2_656 2_656
Cl1 C70 Cl1 114.8(6) . 2_656
C70 C70 Cl2 71.3(3) 2_656 .
Cl1 C70 Cl2 112.2(7) . .
Cl1 C70 Cl2 101.8(5) 2_656 .
C70 C70 H70 167.4 2_656 .
Cl1 C70 H70 109.2 . .
Cl1 C70 H70 109.2 2_656 .
Cl2 C70 H70 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 C70 1.845(13) 2_656
Cl2 C70 1.845(13) .
Zn1 N2 2.051(3) .
Zn1 N4 2.052(3) .
Zn1 N3 2.072(3) .
Zn1 N1 2.081(3) .
Zn1 O5 2.116(3) .
O1 C26 1.364(5) .
O1 C27 1.434(5) .
O2 C31 1.370(5) .
O2 C30 1.425(5) .
O3 C42 1.375(5) .
O3 C43 1.455(5) .
O4 C47 1.375(5) .
O4 C46 1.437(5) .
O5 C69 1.428(5) .
O5 H5 0.8200 .
N1 C1 1.372(5) .
N1 C4 1.378(5) .
N2 C6 1.371(5) .
N2 C9 1.375(5) .
N3 C14 1.375(5) .
N3 C11 1.384(5) .
N4 C16 1.363(5) .
N4 C19 1.365(5) .
C1 C20 1.411(5) .
C1 C2 1.428(5) .
C2 C3 1.354(6) .
C2 H2 0.9300 .
C3 C4 1.436(5) .
C3 H3 0.9300 .
C4 C5 1.416(5) .
C5 C6 1.420(5) .
C5 C21 1.493(5) .
C6 C7 1.426(5) .
C7 C8 1.340(6) .
C7 H7 0.9300 .
C8 C9 1.433(5) .
C8 H8 0.9300 .
C9 C10 1.421(5) .
C10 C11 1.382(5) .
C10 C36 1.508(5) .
C11 C12 1.452(5) .
C12 C13 1.351(6) .
C12 H12 0.9300 .
C13 C14 1.449(5) .
C13 H13 0.9300 .
C14 C15 1.391(5) .
C15 C16 1.412(5) .
C15 C37 1.504(5) .
C16 C17 1.446(5) .
C17 C18 1.345(5) .
C17 H17 0.9300 .
C18 C19 1.461(5) .
C18 H18 0.9300 .
C19 C20 1.399(5) .
C20 C52 1.490(5) .
C21 C22 1.409(6) .
C21 C26 1.416(6) .
C22 C23 1.396(6) .
C22 H22 0.9300 .
C23 C24 1.394(6) .
C23 C53 1.535(6) .
C24 C25 1.375(6) .
C24 H24 0.9300 .
C25 C26 1.400(6) .
C25 H25 0.9300 .
C27 C28 1.514(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.520(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.504(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.385(5) .
C31 C36 1.400(6) .
C32 C33 1.388(6) .
C32 H32 0.9300 .
C33 C34 1.388(6) .
C33 H33 0.9300 .
C34 C35 1.392(5) .
C34 C57 1.547(6) .
C35 C36 1.399(6) .
C35 H35 0.9300 .
C37 C42 1.389(5) .
C37 C38 1.406(6) .
C38 C39 1.384(5) .
C38 H38 0.9300 .
C39 C40 1.402(6) .
C39 C61 1.549(6) .
C40 C41 1.378(6) .
C40 H40 0.9300 .
C41 C42 1.396(5) .
C41 H41 0.9300 .
C43 C44 1.510(6) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.533(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.512(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.383(6) .
C47 C52 1.416(5) .
C48 C49 1.399(6) .
C48 H48 0.9300 .
C49 C50 1.392(6) .
C49 H49 0.9300 .
C50 C51 1.391(6) .
C50 C65 1.528(6) .
C51 C52 1.387(6) .
C51 H51 0.9300 .
C53 C56 1.514(7) .
C53 C54 1.529(7) .
C53 C55 1.538(7) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C59 1.521(6) .
C57 C58 1.541(6) .
C57 C60 1.550(6) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.516(6) .
C61 C63 1.534(6) .
C61 C64 1.539(6) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 C68 1.505(6) .
C65 C67 1.506(6) .
C65 C66 1.558(7) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
Cl1 C70 1.588(12) .
Cl1 C70 1.832(12) 2_656
C70 C70 1.181(17) 2_656
C70 Cl1 1.832(12) 2_656
C70 H70 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
N2 Zn1 O5 C69 110.1(3) . .
N4 Zn1 O5 C69 -68.6(3) . .
N3 Zn1 O5 C69 -158.0(3) . .
N1 Zn1 O5 C69 20.7(3) . .
N2 Zn1 N1 C1 179.8(3) . .
N4 Zn1 N1 C1 20.4(3) . .
N3 Zn1 N1 C1 100.5(5) . .
O5 Zn1 N1 C1 -74.9(3) . .
N2 Zn1 N1 C4 -27.2(3) . .
N4 Zn1 N1 C4 173.5(3) . .
N3 Zn1 N1 C4 -106.5(5) . .
O5 Zn1 N1 C4 78.1(3) . .
N4 Zn1 N2 C6 90.7(5) . .
N3 Zn1 N2 C6 174.0(3) . .
N1 Zn1 N2 C6 9.2(3) . .
O5 Zn1 N2 C6 -85.7(3) . .
N4 Zn1 N2 C9 -81.7(5) . .
N3 Zn1 N2 C9 1.6(3) . .
N1 Zn1 N2 C9 -163.1(3) . .
O5 Zn1 N2 C9 101.9(3) . .
N2 Zn1 N3 C14 175.2(3) . .
N4 Zn1 N3 C14 -25.5(3) . .
N1 Zn1 N3 C14 -105.6(5) . .
O5 Zn1 N3 C14 69.7(3) . .
N2 Zn1 N3 C11 14.6(3) . .
N4 Zn1 N3 C11 173.8(3) . .
N1 Zn1 N3 C11 93.7(6) . .
O5 Zn1 N3 C11 -91.0(3) . .
N2 Zn1 N4 C16 99.4(4) . .
N3 Zn1 N4 C16 16.0(3) . .
N1 Zn1 N4 C16 -179.3(3) . .
O5 Zn1 N4 C16 -84.1(3) . .
N2 Zn1 N4 C19 -90.0(5) . .
N3 Zn1 N4 C19 -173.3(3) . .
N1 Zn1 N4 C19 -8.7(3) . .
O5 Zn1 N4 C19 86.5(3) . .
C4 N1 C1 C20 180.0(4) . .
Zn1 N1 C1 C20 -22.9(5) . .
C4 N1 C1 C2 -0.3(4) . .
Zn1 N1 C1 C2 156.9(3) . .
N1 C1 C2 C3 0.3(5) . .
C20 C1 C2 C3 -179.9(4) . .
C1 C2 C3 C4 -0.2(5) . .
C1 N1 C4 C5 -173.0(4) . .
Zn1 N1 C4 C5 29.7(5) . .
C1 N1 C4 C3 0.1(4) . .
Zn1 N1 C4 C3 -157.2(3) . .
C2 C3 C4 N1 0.1(5) . .
C2 C3 C4 C5 173.0(4) . .
N1 C4 C5 C6 -5.2(6) . .
C3 C4 C5 C6 -177.2(4) . .
N1 C4 C5 C21 170.8(4) . .
C3 C4 C5 C21 -1.2(6) . .
C9 N2 C6 C5 -177.6(4) . .
Zn1 N2 C6 C5 8.8(6) . .
C9 N2 C6 C7 2.8(4) . .
Zn1 N2 C6 C7 -170.9(3) . .
C4 C5 C6 N2 -15.6(7) . .
C21 C5 C6 N2 168.3(4) . .
C4 C5 C6 C7 164.0(4) . .
C21 C5 C6 C7 -12.2(6) . .
N2 C6 C7 C8 -0.8(5) . .
C5 C6 C7 C8 179.6(4) . .
C6 C7 C8 C9 -1.4(4) . .
C6 N2 C9 C10 171.5(4) . .
Zn1 N2 C9 C10 -14.9(6) . .
C6 N2 C9 C8 -3.6(4) . .
Zn1 N2 C9 C8 170.0(3) . .
C7 C8 C9 N2 3.2(5) . .
C7 C8 C9 C10 -171.9(4) . .
N2 C9 C10 C11 14.1(7) . .
C8 C9 C10 C11 -171.6(4) . .
N2 C9 C10 C36 -166.0(4) . .
C8 C9 C10 C36 8.3(6) . .
C9 C10 C11 N3 4.4(7) . .
C36 C10 C11 N3 -175.5(4) . .
C9 C10 C11 C12 -177.1(4) . .
C36 C10 C11 C12 3.0(6) . .
C14 N3 C11 C10 176.9(4) . .
Zn1 N3 C11 C10 -19.7(5) . .
C14 N3 C11 C12 -1.7(4) . .
Zn1 N3 C11 C12 161.7(3) . .
C10 C11 C12 C13 -178.1(4) . .
N3 C11 C12 C13 0.5(5) . .
C11 C12 C13 C14 0.8(5) . .
C11 N3 C14 C15 -174.5(4) . .
Zn1 N3 C14 C15 21.8(5) . .
C11 N3 C14 C13 2.3(4) . .
Zn1 N3 C14 C13 -161.4(3) . .
C12 C13 C14 N3 -2.0(5) . .
C12 C13 C14 C15 174.7(4) . .
N3 C14 C15 C16 1.0(6) . .
C13 C14 C15 C16 -175.2(4) . .
N3 C14 C15 C37 -175.0(4) . .
C13 C14 C15 C37 8.8(6) . .
C19 N4 C16 C15 -173.8(4) . .
Zn1 N4 C16 C15 -1.7(6) . .
C19 N4 C16 C17 4.3(4) . .
Zn1 N4 C16 C17 176.4(3) . .
C14 C15 C16 N4 -12.1(6) . .
C37 C15 C16 N4 164.0(4) . .
C14 C15 C16 C17 170.1(4) . .
C37 C15 C16 C17 -13.8(6) . .
N4 C16 C17 C18 -2.8(5) . .
C15 C16 C17 C18 175.3(4) . .
C16 C17 C18 C19 0.2(4) . .
C16 N4 C19 C20 169.9(4) . .
Zn1 N4 C19 C20 -2.2(6) . .
C16 N4 C19 C18 -4.1(4) . .
Zn1 N4 C19 C18 -176.2(3) . .
C17 C18 C19 N4 2.4(5) . .
C17 C18 C19 C20 -171.8(4) . .
N4 C19 C20 C1 6.7(7) . .
C18 C19 C20 C1 179.9(4) . .
N4 C19 C20 C52 -170.7(4) . .
C18 C19 C20 C52 2.4(6) . .
N1 C1 C20 C19 6.9(6) . .
C2 C1 C20 C19 -172.9(4) . .
N1 C1 C20 C52 -175.7(4) . .
C2 C1 C20 C52 4.5(6) . .
C4 C5 C21 C22 -59.5(5) . .
C6 C5 C21 C22 116.8(4) . .
C4 C5 C21 C26 120.4(4) . .
C6 C5 C21 C26 -63.3(5) . .
C26 C21 C22 C23 1.1(6) . .
C5 C21 C22 C23 -178.9(4) . .
C21 C22 C23 C24 0.4(6) . .
C21 C22 C23 C53 179.9(4) . .
C22 C23 C24 C25 -1.4(7) . .
C53 C23 C24 C25 179.0(4) . .
C23 C24 C25 C26 0.9(7) . .
C27 O1 C26 C25 -18.2(6) . .
C27 O1 C26 C21 166.1(4) . .
C24 C25 C26 O1 -175.0(4) . .
C24 C25 C26 C21 0.6(7) . .
C22 C21 C26 O1 174.4(4) . .
C5 C21 C26 O1 -5.6(6) . .
C22 C21 C26 C25 -1.6(6) . .
C5 C21 C26 C25 178.4(4) . .
C26 O1 C27 C28 -98.5(4) . .
O1 C27 C28 C29 -63.6(4) . .
C27 C28 C29 C30 168.4(4) . .
C31 O2 C30 C29 159.8(3) . .
C28 C29 C30 O2 -160.6(4) . .
C30 O2 C31 C32 48.5(5) . .
C30 O2 C31 C36 -134.8(4) . .
O2 C31 C32 C33 170.6(4) . .
C36 C31 C32 C33 -6.0(6) . .
C31 C32 C33 C34 1.1(6) . .
C32 C33 C34 C35 4.0(6) . .
C32 C33 C34 C57 -174.3(4) . .
C33 C34 C35 C36 -4.3(6) . .
C57 C34 C35 C36 174.1(4) . .
C34 C35 C36 C31 -0.5(6) . .
C34 C35 C36 C10 -178.4(4) . .
O2 C31 C36 C35 -171.1(3) . .
C32 C31 C36 C35 5.7(6) . .
O2 C31 C36 C10 6.8(5) . .
C32 C31 C36 C10 -176.4(4) . .
C11 C10 C36 C35 53.6(5) . .
C9 C10 C36 C35 -126.3(4) . .
C11 C10 C36 C31 -124.3(4) . .
C9 C10 C36 C31 55.8(5) . .
C14 C15 C37 C42 113.3(4) . .
C16 C15 C37 C42 -63.1(5) . .
C14 C15 C37 C38 -65.4(5) . .
C16 C15 C37 C38 118.2(4) . .
C42 C37 C38 C39 0.0(6) . .
C15 C37 C38 C39 178.6(4) . .
C37 C38 C39 C40 0.7(6) . .
C37 C38 C39 C61 178.8(4) . .
C38 C39 C40 C41 -1.9(6) . .
C61 C39 C40 C41 180.0(4) . .
C39 C40 C41 C42 2.5(7) . .
C43 O3 C42 C37 126.6(4) . .
C43 O3 C42 C41 -59.2(5) . .
C38 C37 C42 O3 174.9(3) . .
C15 C37 C42 O3 -3.9(5) . .
C38 C37 C42 C41 0.5(6) . .
C15 C37 C42 C41 -178.2(4) . .
C40 C41 C42 O3 -175.9(4) . .
C40 C41 C42 C37 -1.8(6) . .
C42 O3 C43 C44 -149.9(3) . .
O3 C43 C44 C45 167.5(3) . .
C43 C44 C45 C46 -175.5(4) . .
C47 O4 C46 C45 90.8(4) . .
C44 C45 C46 O4 59.7(5) . .
C46 O4 C47 C48 21.2(6) . .
C46 O4 C47 C52 -162.3(4) . .
O4 C47 C48 C49 173.6(4) . .
C52 C47 C48 C49 -2.7(6) . .
C47 C48 C49 C50 -0.5(7) . .
C48 C49 C50 C51 2.7(6) . .
C48 C49 C50 C65 177.9(4) . .
C49 C50 C51 C52 -1.9(6) . .
C65 C50 C51 C52 -177.0(4) . .
C50 C51 C52 C47 -1.1(6) . .
C50 C51 C52 C20 173.0(4) . .
O4 C47 C52 C51 -173.2(3) . .
C48 C47 C52 C51 3.4(6) . .
O4 C47 C52 C20 12.4(5) . .
C48 C47 C52 C20 -170.9(4) . .
C19 C20 C52 C51 -99.8(4) . .
C1 C20 C52 C51 82.6(5) . .
C19 C20 C52 C47 74.4(5) . .
C1 C20 C52 C47 -103.3(4) . .
C24 C23 C53 C56 60.1(6) . .
C22 C23 C53 C56 -119.4(5) . .
C24 C23 C53 C54 179.7(4) . .
C22 C23 C53 C54 0.2(6) . .
C24 C23 C53 C55 -58.6(6) . .
C22 C23 C53 C55 121.9(5) . .
C33 C34 C57 C59 -128.8(4) . .
C35 C34 C57 C59 52.8(5) . .
C33 C34 C57 C58 111.6(4) . .
C35 C34 C57 C58 -66.8(5) . .
C33 C34 C57 C60 -7.0(6) . .
C35 C34 C57 C60 174.7(4) . .
C38 C39 C61 C62 -108.5(4) . .
C40 C39 C61 C62 69.5(5) . .
C38 C39 C61 C63 12.9(6) . .
C40 C39 C61 C63 -169.1(4) . .
C38 C39 C61 C64 131.7(4) . .
C40 C39 C61 C64 -50.3(5) . .
C51 C50 C65 C68 -9.0(6) . .
C49 C50 C65 C68 176.2(4) . .
C51 C50 C65 C67 -131.3(4) . .
C49 C50 C65 C67 53.9(5) . .
C51 C50 C65 C66 109.4(5) . .
C49 C50 C65 C66 -65.5(5) . .
C70 Cl1 C70 Cl1 49.9(7) 2_656 2_656
C70 Cl1 C70 Cl2 -65.7(6) 2_656 .
C70 Cl2 C70 Cl1 72.0(11) 2_656 .
C70 Cl2 C70 Cl1 -51.2(9) 2_656 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 318 124 ' '
2 0.500 1.000 0.000 318 124 ' '
3 0.130 0.153 0.083 7 0 ' '
4 0.630 0.653 0.083 7 0 ' '
5 0.411 0.097 0.156 8 0 ' '
6 0.911 0.597 0.156 8 0 ' '
7 0.500 0.000 0.500 318 124 ' '
8 1.000 0.500 0.500 318 124 ' '
9 0.088 0.597 0.344 8 0 ' '
10 0.588 0.097 0.344 8 0 ' '
11 0.370 0.653 0.417 7 0 ' '
12 0.870 0.153 0.417 7 0 ' '
13 0.130 0.847 0.583 7 0 ' '
14 0.630 0.347 0.583 7 0 ' '
15 0.411 0.903 0.656 8 0 ' '
16 0.911 0.403 0.656 8 0 ' '
17 0.088 0.403 0.844 8 0 ' '
18 0.588 0.903 0.844 8 0 ' '
19 0.370 0.347 0.917 7 0 ' '
20 0.870 0.847 0.917 7 0 ' '
