#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:37:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180270 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115647.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_7115647
loop_
_publ_author_name
'Huimin Ding'
'Xiangshi Meng'
'Xu Cui'
'Yihui Yang'
'Tailin Zhou'
'Caixing Wang'
'Matthias Zeller'
'Cheng Wang'
_publ_section_title
;
 Highly-efficient synthesis of covalent porphyrinic cages via
 DABCO-templated imine condensation reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              11162
_journal_paper_doi               10.1039/C4cc05449K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C110 H84 N18 Zn2, 8.79(C H Cl3)'
_chemical_formula_sum            'C118.79 H92.79 Cl26.38 N18 Zn2'
_chemical_formula_weight         2838.46
_chemical_name_systematic        'porphyrin cage-1'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 100.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.058(4)
_cell_length_b                   17.549(4)
_cell_length_c                   21.217(4)
_cell_measurement_reflns_used    84794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      0.45
_cell_volume                     6602(3)
_computing_cell_refinement       'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection
; 
marccd, control software for MarCCD-165 detector
;
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXD / XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Beijing Synchrotron Radiation Facility, beam line station 
3W1A equipped with a MarCCD-165 detector (the monochrome 
x-ray source is produced by accelerator and selected by 
a double crystal monochromator)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8001
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21117
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        28.689
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_min         2.560
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             2880.1
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0964P)²+3.7800P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9725
_reflns_number_total             11629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc05449k2.cif
_cod_data_source_block           cage_MZ
_cod_original_cell_volume        6602(2)
_cod_database_code               7115647
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74393(15) 0.50926(17) 0.14827(13) 0.0395(6) Uani 1 1 d . . . . .
C2 C 0.80119(15) 0.45495(17) 0.14064(14) 0.0429(6) Uani 1 1 d . . . . .
H2 H 0.8211 0.4173 0.1698 0.051 Uiso 1 1 calc R U . . .
C3 C 0.82055(15) 0.46879(17) 0.08347(14) 0.0430(6) Uani 1 1 d . . . . .
H3 H 0.8564 0.4424 0.0658 0.052 Uiso 1 1 calc R U . . .
C4 C 0.77581(14) 0.53169(17) 0.05479(13) 0.0405(6) Uani 1 1 d . . . . .
C5 C 0.78324(16) 0.56888(18) -0.00215(13) 0.0445(7) Uani 1 1 d . . . . .
C6 C 0.74067(17) 0.63145(19) -0.02978(14) 0.0471(7) Uani 1 1 d . . . . .
C7 C 0.75212(19) 0.6713(2) -0.08671(15) 0.0603(9) Uani 1 1 d . . . . .
H7 H 0.7873 0.6592 -0.1119 0.072 Uiso 1 1 calc R U . . .
C8 C 0.70289(19) 0.7289(2) -0.09645(16) 0.0604(9) Uani 1 1 d . . . . .
H8 H 0.6975 0.7642 -0.1297 0.072 Uiso 1 1 calc R U . . .
C9 C 0.65957(16) 0.72621(18) -0.04593(13) 0.0448(7) Uani 1 1 d . . . . .
C10 C 0.60402(16) 0.77880(17) -0.03841(13) 0.0433(6) Uani 1 1 d . . . . .
C11 C 0.56387(15) 0.77955(16) 0.01200(13) 0.0398(6) Uani 1 1 d . . . . .
C12 C 0.50998(17) 0.83685(17) 0.02153(14) 0.0448(6) Uani 1 1 d . . . . .
H12 H 0.4919 0.8762 -0.0065 0.054 Uiso 1 1 calc R U . . .
C13 C 0.49064(17) 0.82280(17) 0.07865(14) 0.0447(7) Uani 1 1 d . . . . .
H13 H 0.4570 0.8509 0.0976 0.054 Uiso 1 1 calc R U . . .
C14 C 0.53176(15) 0.75593(16) 0.10510(13) 0.0383(6) Uani 1 1 d . . . . .
C15 C 0.53226(16) 0.72626(16) 0.16646(13) 0.0407(6) Uani 1 1 d . . . . .
C16 C 0.57518(16) 0.66468(17) 0.19469(13) 0.0429(6) Uani 1 1 d . . . . .
C17 C 0.5773(2) 0.63790(19) 0.25923(15) 0.0532(8) Uani 1 1 d . . . . .
H17 H 0.5490 0.6566 0.2883 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6278(2) 0.5807(2) 0.26955(14) 0.0551(8) Uani 1 1 d . . . . .
H18 H 0.6413 0.5529 0.3073 0.066 Uiso 1 1 calc R U . . .
C19 C 0.65722(17) 0.57026(18) 0.21158(13) 0.0445(6) Uani 1 1 d . . . . .
C20 C 0.71302(16) 0.51821(17) 0.20361(13) 0.0422(6) Uani 1 1 d . . . . .
C21 C 0.84806(17) 0.5450(2) -0.03290(14) 0.0495(7) Uani 1 1 d . . . . .
C22 C 0.84950(18) 0.4767(2) -0.06346(15) 0.0547(8) Uani 1 1 d . . . . .
H22 H 0.8089 0.4435 -0.0663 0.066 Uiso 1 1 calc R U . . .
C23 C 0.91211(17) 0.45613(19) -0.09074(15) 0.0522(8) Uani 1 1 d D . . . .
C24 C 0.97219(18) 0.5046(2) -0.08556(15) 0.0526(8) Uani 1 1 d . . . . .
H24 H 1.0142 0.4902 -0.1021 0.063 Uiso 1 1 calc R U . . .
C25 C 0.97144(19) 0.5743(2) -0.05633(16) 0.0571(8) Uani 1 1 d . . . . .
H25 H 1.0118 0.6076 -0.0544 0.069 Uiso 1 1 calc R U . . .
C26 C 0.90958(18) 0.5944(2) -0.02966(15) 0.0539(8) Uani 1 1 d . . . . .
H26 H 0.9090 0.6414 -0.0094 0.065 Uiso 1 1 calc R U . . .
C27 C 0.59154(17) 0.84489(19) -0.08392(14) 0.0475(7) Uani 1 1 d . . . . .
C28 C 0.54259(16) 0.84112(19) -0.14204(14) 0.0453(7) Uani 1 1 d . . . . .
H28 H 0.5166 0.7961 -0.1541 0.054 Uiso 1 1 calc R U . . .
C29 C 0.53141(16) 0.90429(18) -0.18337(14) 0.0462(7) Uani 1 1 d . . . . .
C30 C 0.5706(2) 0.9709(2) -0.16489(17) 0.0614(9) Uani 1 1 d . . . . .
H30 H 0.5633 1.0131 -0.1919 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6201(3) 0.9756(2) -0.10730(19) 0.0770(12) Uani 1 1 d . . . . .
H31 H 0.6465 1.0205 -0.0955 0.092 Uiso 1 1 calc R U . . .
C32 C 0.6304(2) 0.9130(2) -0.06706(18) 0.0707(11) Uani 1 1 d . . . . .
H32 H 0.6638 0.9162 -0.0280 0.085 Uiso 1 1 calc R U . . .
C33 C 0.49022(17) 0.77159(17) 0.20854(13) 0.0446(7) Uani 1 1 d . . . . .
C34 C 0.41398(19) 0.7644(2) 0.20574(16) 0.0593(9) Uani 1 1 d . . . . .
H34 H 0.3869 0.7290 0.1779 0.071 Uiso 1 1 calc R U . . .
C35 C 0.37609(17) 0.8100(2) 0.24434(16) 0.0595(9) Uani 1 1 d . . . . .
C36 C 0.41728(19) 0.86156(18) 0.28565(15) 0.0504(7) Uani 1 1 d . . . . .
H36 H 0.3930 0.8923 0.3112 0.060 Uiso 1 1 calc R U . . .
C37 C 0.49383(19) 0.86820(18) 0.28955(16) 0.0518(7) Uani 1 1 d . . . . .
H37 H 0.5213 0.9023 0.3184 0.062 Uiso 1 1 calc R U . . .
C38 C 0.52975(18) 0.82437(18) 0.25080(15) 0.0499(7) Uani 1 1 d . . . . .
H38 H 0.5814 0.8301 0.2529 0.060 Uiso 1 1 calc R U . . .
C39 C 0.74904(17) 0.47289(18) 0.26154(13) 0.0448(7) Uani 1 1 d . . . . .
C40 C 0.71367(19) 0.41270(19) 0.28490(14) 0.0511(7) Uani 1 1 d . . . . .
H40 H 0.6654 0.3988 0.2645 0.061 Uiso 1 1 calc R U . . .
C41 C 0.74941(18) 0.37198(17) 0.33895(15) 0.0507(7) Uani 1 1 d . . . . .
C42 C 0.82133(18) 0.39337(19) 0.36904(14) 0.0503(7) Uani 1 1 d . . . . .
H42 H 0.8456 0.3664 0.4048 0.060 Uiso 1 1 calc R U . . .
C43 C 0.85670(19) 0.4529(2) 0.34708(16) 0.0597(9) Uani 1 1 d . . . . .
H43 H 0.9048 0.4671 0.3679 0.072 Uiso 1 1 calc R U . . .
C44 C 0.82081(19) 0.4928(2) 0.29330(16) 0.0595(9) Uani 1 1 d . . . . .
H44 H 0.8454 0.5336 0.2783 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9173(4) 0.3800(3) -0.1189(3) 0.0536(15) Uani 0.745(9) 1 d D . P A 1
H45 H 0.9625 0.3659 -0.1305 0.064 Uiso 0.745(9) 1 calc R U P A 1
N5 N 0.8635(3) 0.3329(3) -0.1282(2) 0.0618(14) Uani 0.745(9) 1 d D . P A 1
C46 C 0.8756(3) 0.2622(4) -0.1612(3) 0.0715(18) Uani 0.745(9) 1 d D . P A 1
H46A H 0.8660 0.2190 -0.1354 0.086 Uiso 0.745(9) 1 calc R U P A 1
H46B H 0.9277 0.2595 -0.1667 0.086 Uiso 0.745(9) 1 calc R U P A 1
C47 C 0.8228(3) 0.2588(5) -0.2271(3) 0.081(2) Uani 0.745(9) 1 d D . P A 1
H47A H 0.8315 0.3028 -0.2523 0.098 Uiso 0.745(9) 1 calc R U P A 1
H47B H 0.8339 0.2134 -0.2498 0.098 Uiso 0.745(9) 1 calc R U P A 1
N6 N 0.7442(2) 0.2573(4) -0.2200(3) 0.0738(17) Uani 0.745(9) 1 d D . P A 1
C48 C 0.7040(2) 0.2023(4) -0.2473(3) 0.0604(16) Uani 0.745(9) 1 d D . P A 1
H48 H 0.7268 0.1676 -0.2707 0.073 Uiso 0.745(9) 1 calc R U P A 1
C45B C 0.9059(12) 0.3925(12) -0.1367(10) 0.0536(15) Uani 0.255(9) 1 d D U P A 2
H45B H 0.9504 0.3796 -0.1501 0.064 Uiso 0.255(9) 1 calc R U P A 2
N5B N 0.8484(12) 0.3525(15) -0.1609(15) 0.135(10) Uani 0.255(9) 1 d D U P A 2
C46B C 0.8575(16) 0.2895(14) -0.2045(15) 0.137(10) Uani 0.255(9) 1 d D U P A 2
H46C H 0.9105 0.2843 -0.2065 0.164 Uiso 0.255(9) 1 calc R U P A 2
H46D H 0.8304 0.3015 -0.2473 0.164 Uiso 0.255(9) 1 calc R U P A 2
C47B C 0.8282(8) 0.2126(12) -0.1827(12) 0.114(8) Uani 0.255(9) 1 d D U P A 2
H47C H 0.8383 0.1718 -0.2107 0.137 Uiso 0.255(9) 1 calc R U P A 2
H47D H 0.8532 0.2008 -0.1392 0.137 Uiso 0.255(9) 1 calc R U P A 2
N6B N 0.7482(7) 0.2202(14) -0.1857(10) 0.093(6) Uani 0.255(9) 1 d D U P A 2
C48B C 0.7052(10) 0.1783(12) -0.2252(8) 0.0604(16) Uani 0.255(9) 1 d D U P A 2
H48B H 0.7267 0.1375 -0.2432 0.073 Uiso 0.255(9) 1 calc R U P A 2
C49 C 0.47820(17) 0.90136(19) -0.24492(14) 0.0482(7) Uani 1 1 d . . . . .
H49 H 0.4753 0.9434 -0.2719 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3812(2) 0.8545(2) -0.32318(18) 0.0532(10) Uani 0.897(4) 1 d D . P B 1
H50A H 0.3939 0.8994 -0.3457 0.064 Uiso 0.897(4) 1 calc R U P B 1
H50B H 0.3315 0.8622 -0.3133 0.064 Uiso 0.897(4) 1 calc R U P B 1
C51 C 0.3799(2) 0.7859(2) -0.36586(17) 0.0573(10) Uani 0.897(4) 1 d D . P B 1
H51A H 0.3480 0.7962 -0.4071 0.069 Uiso 0.897(4) 1 calc R U P B 1
H51B H 0.4305 0.7757 -0.3730 0.069 Uiso 0.897(4) 1 calc R U P B 1
N8 N 0.35154(18) 0.71886(18) -0.33700(14) 0.0535(8) Uani 0.897(4) 1 d D . P B 1
C52 C 0.2881(2) 0.6929(2) -0.36408(16) 0.0498(9) Uani 0.897(4) 1 d D . P B 1
H52 H 0.2638 0.7159 -0.4018 0.060 Uiso 0.897(4) 1 calc R U P B 1
C50B C 0.4037(15) 0.834(2) -0.3314(9) 0.0532(10) Uani 0.103(4) 1 d D . P B 2
H50C H 0.4251 0.7902 -0.3487 0.064 Uiso 0.103(4) 1 calc R U P B 2
H50D H 0.4113 0.8790 -0.3564 0.064 Uiso 0.103(4) 1 calc R U P B 2
C51B C 0.3215(15) 0.8226(14) -0.3304(15) 0.0573(10) Uani 0.103(4) 1 d D . P B 2
H51C H 0.3058 0.8580 -0.3004 0.069 Uiso 0.103(4) 1 calc R U P B 2
H51D H 0.2920 0.8330 -0.3727 0.069 Uiso 0.103(4) 1 calc R U P B 2
N8B N 0.3075(14) 0.7452(13) -0.3119(12) 0.0535(8) Uani 0.103(4) 1 d D . P B 2
C52B C 0.2512(15) 0.7120(2) -0.3420(14) 0.0498(9) Uani 0.103(4) 1 d D . P B 2
H52B H 0.2109 0.7389 -0.3655 0.060 Uiso 0.103(4) 1 calc R U P B 2
C53 C 0.5856(3) 0.4807(3) 0.0005(3) 0.0453(13) Uani 0.5 1 d . . P C -1
H53A H 0.6194 0.4554 0.0351 0.054 Uiso 0.5 1 calc R U P C -1
H53B H 0.6149 0.4973 -0.0309 0.054 Uiso 0.5 1 calc R U P C -1
C54 C 0.5247(3) 0.4243(4) -0.0311(3) 0.0483(14) Uani 0.5 1 d . . P C -1
H54A H 0.5279 0.4179 -0.0760 0.058 Uiso 0.5 1 calc R U P C -1
H54B H 0.5334 0.3751 -0.0103 0.058 Uiso 0.5 1 calc R U P C -1
C55 C 0.4960(3) 0.5834(3) -0.0235(3) 0.0444(13) Uani 0.5 1 d . . P C -1
H55A H 0.5213 0.6035 -0.0564 0.053 Uiso 0.5 1 calc R U P C -1
H55B H 0.4725 0.6256 -0.0053 0.053 Uiso 0.5 1 calc R U P C -1
C56 C 0.4349(3) 0.5269(3) -0.0542(3) 0.0471(14) Uani 0.5 1 d . . P C -1
H56A H 0.3860 0.5450 -0.0479 0.057 Uiso 0.5 1 calc R U P C -1
H56B H 0.4339 0.5242 -0.1000 0.057 Uiso 0.5 1 calc R U P C -1
C57 C 0.5079(3) 0.5156(4) 0.0768(3) 0.0449(13) Uani 0.5 1 d . . P C -1
H57A H 0.5429 0.4904 0.1106 0.054 Uiso 0.5 1 calc R U P C -1
H57B H 0.4841 0.5570 0.0959 0.054 Uiso 0.5 1 calc R U P C -1
C58 C 0.4475(4) 0.4587(4) 0.0455(3) 0.0466(14) Uani 0.5 1 d . . P C -1
H58A H 0.3982 0.4759 0.0513 0.056 Uiso 0.5 1 calc R U P C -1
H58B H 0.4571 0.4093 0.0659 0.056 Uiso 0.5 1 calc R U P C -1
C59 C 0.3374(3) 0.7617(3) -0.1695(2) 0.0568(10) Uani 0.819(7) 1 d D . P D 1
H59 H 0.3677 0.7738 -0.2020 0.068 Uiso 0.819(7) 1 calc R U P D 1
Cl1 Cl 0.36848(14) 0.67480(14) -0.13350(11) 0.0751(6) Uani 0.819(7) 1 d D . P D
1
Cl2 Cl 0.24218(8) 0.75517(9) -0.20750(9) 0.0701(6) Uani 0.819(7) 1 d D . P D 1
Cl3 Cl 0.34936(17) 0.83476(17) -0.11219(16) 0.0874(8) Uani 0.819(7) 1 d D . P D
1
C59B C 0.3294(12) 0.7590(14) -0.1646(17) 0.0568(10) Uani 0.091(7) 1 d D U P E 2
H59B H 0.3404 0.7554 -0.2081 0.068 Uiso 0.091(7) 1 calc R U P E 2
Cl1B Cl 0.3838(13) 0.6973(12) -0.1131(11) 0.082(5) Uani 0.091(7) 1 d D U P E 2
Cl2B Cl 0.2345(8) 0.7418(11) -0.1644(19) 0.122(10) Uani 0.091(7) 1 d D U P E 2
Cl3B Cl 0.3499(13) 0.8498(11) -0.1321(11) 0.066(4) Uani 0.091(7) 1 d D U P E 2
C60 C 0.2518(9) 0.7293(9) 0.0396(10) 0.068(2) Uani 0.482(14) 1 d . . P F 1
H60 H 0.2240 0.7082 0.0710 0.081 Uiso 0.482(14) 1 calc R U P F 1
Cl4 Cl 0.3294(4) 0.6701(4) 0.0411(4) 0.0788(13) Uani 0.482(14) 1 d . . P F 1
Cl5 Cl 0.1887(3) 0.7293(3) -0.0341(3) 0.0835(14) Uani 0.482(14) 1 d . . P F 1
Cl6 Cl 0.2780(2) 0.8222(2) 0.0659(2) 0.0702(13) Uani 0.482(14) 1 d . . P F 1
C60B C 0.2465(11) 0.7319(11) 0.0468(14) 0.068(2) Uani 0.350(14) 1 d D U P G 2
H60B H 0.2344 0.7231 0.0893 0.081 Uiso 0.350(14) 1 calc R U P G 2
Cl4C Cl 0.3118(7) 0.6680(8) 0.0309(8) 0.123(4) Uani 0.350(14) 1 d D U P G 2
Cl5C Cl 0.1666(6) 0.7256(6) -0.0126(8) 0.123(3) Uani 0.350(14) 1 d D U P G 2
Cl6C Cl 0.2834(6) 0.8240(5) 0.0412(8) 0.166(4) Uani 0.350(14) 1 d D U P G 2
C61 C 0.1483(7) 0.9535(7) -0.0211(6) 0.073(3) Uani 0.432(6) 1 d . . P H 1
H61 H 0.1470 0.8977 -0.0222 0.088 Uiso 0.432(6) 1 calc R U P H 1
Cl7 Cl 0.2246(2) 0.9804(3) -0.0522(2) 0.0602(9) Uani 0.432(6) 1 d . . P H 1
Cl8 Cl 0.06386(15) 0.9848(2) -0.06860(12) 0.0765(13) Uani 0.432(6) 1 d . . P H
1
Cl9 Cl 0.1549(2) 0.9803(3) 0.06032(18) 0.0780(12) Uani 0.432(6) 1 d . . P H 1
C61B C 0.1410(14) 0.9299(18) -0.0224(11) 0.073(3) Uani 0.145(7) 1 d D U P I 2
H61B H 0.1644 0.8796 -0.0229 0.088 Uiso 0.145(7) 1 calc R U P I 2
Cl7E Cl 0.1954(12) 0.9934(11) -0.0529(7) 0.098(5) Uani 0.145(7) 1 d D U P I 2
Cl8E Cl 0.0513(8) 0.9250(14) -0.0698(7) 0.142(7) Uani 0.145(7) 1 d D U P I 2
Cl9E Cl 0.1442(15) 0.9554(16) 0.0573(9) 0.148(10) Uani 0.145(7) 1 d D U P I 2
C62 C 0.6878(10) 0.4507(16) -0.2279(10) 0.102(4) Uani 0.250(10) 1 d D . P J 1
H62 H 0.7052 0.4034 -0.2053 0.122 Uiso 0.250(10) 1 calc R U P J 1
Cl10 Cl 0.5961(8) 0.4371(8) -0.2669(12) 0.232(9) Uani 0.250(10) 1 d D . P J 1
Cl11 Cl 0.6888(6) 0.5197(6) -0.1725(4) 0.075(2) Uani 0.250(10) 1 d D . P J 1
Cl12 Cl 0.7432(14) 0.4672(12) -0.2851(8) 0.198(9) Uani 0.250(10) 1 d D . P J 1
C62B C 0.7040(9) 0.4337(12) -0.2275(8) 0.102(4) Uani 0.330(12) 1 d D U P K 2
H62B H 0.7223 0.3876 -0.2035 0.122 Uiso 0.330(12) 1 calc R U P K 2
Cl1C Cl 0.6281(5) 0.4085(6) -0.2867(2) 0.112(3) Uani 0.330(12) 1 d D U P K 2
Cl2C Cl 0.6754(7) 0.4952(9) -0.1760(5) 0.147(6) Uani 0.330(12) 1 d D U P K 2
Cl3C Cl 0.7750(4) 0.4666(4) -0.2656(5) 0.096(3) Uani 0.330(12) 1 d D U P K 2
C62C C 0.7048(13) 0.4191(15) -0.2287(10) 0.102(4) Uani 0.247(8) 1 d D U P L 4
H62C H 0.7390 0.3805 -0.2060 0.122 Uiso 0.247(8) 1 calc R U P L 4
Cl1D Cl 0.6671(12) 0.3757(9) -0.3012(6) 0.190(6) Uani 0.247(8) 1 d D U P L 4
Cl2D Cl 0.6425(7) 0.4342(9) -0.1802(7) 0.178(5) Uani 0.247(8) 1 d D U P L 4
Cl3D Cl 0.7634(9) 0.4961(9) -0.2350(5) 0.156(5) Uani 0.247(8) 1 d D U P L 4
C63 C 0.4466(9) 0.6631(12) 0.4638(7) 0.119(3) Uani 0.356(8) 1 d D . P M 1
H63 H 0.4494 0.6090 0.4530 0.143 Uiso 0.356(8) 1 calc R U P M 1
Cl13 Cl 0.4725(5) 0.7172(2) 0.4008(2) 0.097(2) Uani 0.356(8) 1 d D . P M 1
Cl14 Cl 0.5109(3) 0.6800(5) 0.5332(2) 0.102(2) Uani 0.356(8) 1 d D . P M 1
Cl15 Cl 0.3557(2) 0.6813(3) 0.4784(4) 0.115(3) Uani 0.356(8) 1 d D . P M 1
C63B C 0.4385(10) 0.6645(16) 0.4701(8) 0.119(3) Uani 0.272(8) 1 d D U P N 2
H63B H 0.4560 0.6119 0.4677 0.143 Uiso 0.272(8) 1 calc R U P N 2
Cl4B Cl 0.4199(9) 0.7017(8) 0.3905(4) 0.151(5) Uani 0.272(8) 1 d D U P N 2
Cl5B Cl 0.5120(5) 0.7167(6) 0.5126(6) 0.133(3) Uani 0.272(8) 1 d D U P N 2
Cl6B Cl 0.3533(8) 0.6615(12) 0.4982(6) 0.255(10) Uani 0.272(8) 1 d D U P N 2
C64 C 0.5013(15) 0.6224(13) -0.2582(9) 0.154(4) Uani 0.217(4) 1 d D U P O 1
H64 H 0.4567 0.6552 -0.2683 0.184 Uiso 0.217(4) 1 calc R U P O 1
Cl16 Cl 0.5620(3) 0.6604(4) -0.1943(2) 0.0742(18) Uani 0.217(4) 1 d D U P O 1
Cl17 Cl 0.4726(4) 0.5312(4) -0.2424(4) 0.113(3) Uani 0.217(4) 1 d D U P O 1
Cl18 Cl 0.5424(13) 0.6157(10) -0.3260(5) 0.219(9) Uani 0.217(4) 1 d D U P O 1
C64B C 0.5389(16) 0.559(2) -0.2546(13) 0.154(4) Uani 0.158(6) 1 d D U P P 3
H64B H 0.5202 0.5090 -0.2447 0.184 Uiso 0.158(6) 1 calc R U P P 3
Cl7B Cl 0.5133(11) 0.6219(14) -0.2020(10) 0.190(9) Uani 0.158(6) 1 d D U P P 3
Cl8B Cl 0.6357(13) 0.552(2) -0.2477(16) 0.320(17) Uani 0.158(6) 1 d D U P P 3
Cl9B Cl 0.4904(16) 0.585(2) -0.3311(11) 0.208(11) Uani 0.158(6) 1 d D U P P 3
C64C C 0.5272(19) 0.6475(18) -0.2578(13) 0.154(4) Uani 0.089(4) 1 d D U P Q 4
H64C H 0.4804 0.6752 -0.2564 0.184 Uiso 0.089(4) 1 calc R U P Q 4
Cl7C Cl 0.5668(19) 0.6111(13) -0.1839(9) 0.124(7) Uani 0.089(4) 1 d D U P Q 4
Cl8C Cl 0.5975(12) 0.7078(12) -0.2740(9) 0.130(7) Uani 0.089(4) 1 d D U P Q 4
Cl9C Cl 0.5129(16) 0.5736(19) -0.3143(11) 0.133(8) Uani 0.089(4) 1 d D U P Q 4
C64D C 0.5353(17) 0.5542(19) -0.2549(12) 0.154(4) Uani 0.159(5) 1 d D U P R 5
H64D H 0.5007 0.5110 -0.2646 0.184 Uiso 0.159(5) 1 calc R U P R 5
Cl7D Cl 0.4813(10) 0.6331(10) -0.2712(10) 0.180(8) Uani 0.159(5) 1 d D U P R 5
Cl8D Cl 0.588(2) 0.536(3) -0.1803(10) 0.342(19) Uani 0.159(5) 1 d D U P R 5
Cl9D Cl 0.5945(14) 0.550(2) -0.3111(9) 0.242(12) Uani 0.159(5) 1 d D U P R 5
N1 N 0.72760(12) 0.55428(14) 0.09421(10) 0.0383(5) Uani 1 1 d . . . . .
N2 N 0.68330(13) 0.66572(14) -0.00652(11) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.57466(12) 0.72949(13) 0.06266(10) 0.0377(5) Uani 1 1 d . . . . .
N4 N 0.62331(13) 0.62154(13) 0.16626(11) 0.0403(5) Uani 1 1 d . . . . .
N7 N 0.43646(15) 0.84528(16) -0.26309(12) 0.0515(6) Uani 1 1 d D . . . .
N9 N 0.55132(12) 0.54820(13) 0.02636(10) 0.0352(5) Uani 1 1 d . . . . .
Zn1 Zn 0.63788(2) 0.62975(2) 0.07178(2) 0.03518(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0021
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
H H 0.0000 0.0000
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
N N -0.0031 0.0043
'WCromer program, Cromer Liberman method with Kissel-Pratt correction'
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 C1 C20 125.2(3) . .
N1 C1 C2 109.4(2) . .
C20 C1 C2 125.3(3) . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.4(3) . .
C2 C3 H3 126.3 . .
C4 C3 H3 126.3 . .
N1 C4 C5 124.4(3) . .
N1 C4 C3 109.6(2) . .
C5 C4 C3 125.9(3) . .
C4 C5 C6 126.2(3) . .
C4 C5 C21 117.0(3) . .
C6 C5 C21 116.5(3) . .
N2 C6 C5 125.9(3) . .
N2 C6 C7 109.1(3) . .
C5 C6 C7 125.1(3) . .
C8 C7 C6 107.4(3) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 107.4(3) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 126.3(3) . .
N2 C9 C8 109.2(3) . .
C10 C9 C8 124.5(3) . .
C9 C10 C11 125.5(3) . .
C9 C10 C27 117.5(3) . .
C11 C10 C27 116.6(3) . .
N3 C11 C10 125.0(3) . .
N3 C11 C12 109.7(2) . .
C10 C11 C12 125.1(3) . .
C13 C12 C11 107.2(3) . .
C13 C12 H12 126.4 . .
C11 C12 H12 126.4 . .
C12 C13 C14 107.3(3) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N3 C14 C15 125.3(3) . .
N3 C14 C13 109.4(2) . .
C15 C14 C13 125.2(3) . .
C16 C15 C14 126.3(3) . .
C16 C15 C33 117.1(2) . .
C14 C15 C33 116.1(3) . .
N4 C16 C15 125.7(2) . .
N4 C16 C17 109.4(3) . .
C15 C16 C17 124.9(3) . .
C18 C17 C16 107.0(3) . .
C18 C17 H17 126.5 . .
C16 C17 H17 126.5 . .
C17 C18 C19 107.7(3) . .
C17 C18 H18 126.2 . .
C19 C18 H18 126.2 . .
N4 C19 C20 125.5(3) . .
N4 C19 C18 109.1(3) . .
C20 C19 C18 125.3(3) . .
C19 C20 C1 125.9(3) . .
C19 C20 C39 117.3(2) . .
C1 C20 C39 116.5(2) . .
C22 C21 C26 118.7(3) . .
C22 C21 C5 122.5(3) . .
C26 C21 C5 118.8(3) . .
C21 C22 C23 120.6(3) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 119.5(3) . .
C24 C23 C45B 119.0(10) . .
C22 C23 C45B 119.9(9) . .
C24 C23 C45 119.1(4) . .
C22 C23 C45 121.0(4) . .
C23 C24 C25 121.0(3) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C24 C25 C26 119.2(3) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C25 C26 C21 120.9(3) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C28 C27 C32 118.5(3) . .
C28 C27 C10 122.2(3) . .
C32 C27 C10 119.3(3) . .
C27 C28 C29 120.9(3) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 119.0(3) . .
C30 C29 C49 119.7(3) . .
C28 C29 C49 121.4(3) . .
C31 C30 C29 121.0(3) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 119.4(3) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C27 121.3(3) . .
C31 C32 H32 119.3 . .
C27 C32 H32 119.3 . .
C34 C33 C38 118.5(3) . .
C34 C33 C15 122.7(3) . .
C38 C33 C15 118.7(3) . .
C33 C34 C35 121.1(3) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 118.6(3) . .
C36 C35 C48B 118.5(8) . 3_665
C34 C35 C48B 119.4(7) . 3_665
C36 C35 C48 119.0(3) . 3_665
C34 C35 C48 122.0(4) . 3_665
C37 C36 C35 120.7(3) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 120.0(3) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C33 121.1(3) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C40 C39 C44 118.3(3) . .
C40 C39 C20 122.8(3) . .
C44 C39 C20 118.9(3) . .
C39 C40 C41 120.9(3) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C42 C41 C40 119.0(3) . .
C42 C41 C52B 105.3(10) . 3_665
C40 C41 C52B 122.6(10) . 3_665
C42 C41 C52 119.8(3) . 3_665
C40 C41 C52 121.2(3) . 3_665
C43 C42 C41 120.8(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 119.6(3) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C39 C44 C43 121.3(3) . .
C39 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
N5 C45 C23 123.5(5) . .
N5 C45 H45 118.3 . .
C23 C45 H45 118.3 . .
C45 N5 C46 116.8(5) . .
N5 C46 C47 110.2(5) . .
N5 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
N5 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.1 . .
N6 C47 C46 110.9(4) . .
N6 C47 H47A 109.5 . .
C46 C47 H47A 109.5 . .
N6 C47 H47B 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
C48 N6 C47 116.6(5) . .
N6 C48 C35 124.6(5) . 3_665
N6 C48 H48 117.7 . .
C35 C48 H48 117.7 3_665 .
N5B C45B C23 130(2) . .
N5B C45B H45B 115.2 . .
C23 C45B H45B 115.2 . .
C45B N5B C46B 119.2(19) . .
N5B C46B C47B 112.4(18) . .
N5B C46B H46C 109.1 . .
C47B C46B H46C 109.1 . .
N5B C46B H46D 109.1 . .
C47B C46B H46D 109.1 . .
H46C C46B H46D 107.8 . .
N6B C47B C46B 107.6(18) . .
N6B C47B H47C 110.2 . .
C46B C47B H47C 110.2 . .
N6B C47B H47D 110.2 . .
C46B C47B H47D 110.2 . .
H47C C47B H47D 108.5 . .
C48B N6B C47B 117.4(14) . .
N6B C48B C35 124.1(17) . 3_665
N6B C48B H48B 117.9 . .
C35 C48B H48B 117.9 3_665 .
N7 C49 C29 123.7(3) . .
N7 C49 H49 118.2 . .
C29 C49 H49 118.2 . .
N7 C50 C51 111.3(3) . .
N7 C50 H50A 109.4 . .
C51 C50 H50A 109.4 . .
N7 C50 H50B 109.4 . .
C51 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
N8 C51 C50 111.0(3) . .
N8 C51 H51A 109.4 . .
C50 C51 H51A 109.4 . .
N8 C51 H51B 109.4 . .
C50 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C52 N8 C51 117.3(3) . .
N8 C52 C41 123.5(3) . 3_665
N8 C52 H52 118.2 . .
C41 C52 H52 118.2 3_665 .
N7 C50B C51B 102.7(19) . .
N7 C50B H50C 111.2 . .
C51B C50B H50C 111.2 . .
N7 C50B H50D 111.2 . .
C51B C50B H50D 111.2 . .
H50C C50B H50D 109.1 . .
N8B C51B C50B 111(2) . .
N8B C51B H51C 109.5 . .
C50B C51B H51C 109.5 . .
N8B C51B H51D 109.5 . .
C50B C51B H51D 109.5 . .
H51C C51B H51D 108.1 . .
C52B N8B C51B 118.0(19) . .
N8B C52B C41 117.3(18) . 3_665
N8B C52B H52B 121.3 . .
C41 C52B H52B 121.3 3_665 .
N9 C53 C54 111.1(4) . .
N9 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
N9 C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
N9 C54 C53 110.9(4) 3_665 .
N9 C54 H54A 109.5 3_665 .
C53 C54 H54A 109.5 . .
N9 C54 H54B 109.5 3_665 .
C53 C54 H54B 109.5 . .
H54A C54 H54B 108.0 . .
N9 C55 C56 112.1(4) . .
N9 C55 H55A 109.2 . .
C56 C55 H55A 109.2 . .
N9 C55 H55B 109.2 . .
C56 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
N9 C56 C55 111.2(4) 3_665 .
N9 C56 H56A 109.4 3_665 .
C55 C56 H56A 109.4 . .
N9 C56 H56B 109.4 3_665 .
C55 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
C58 C57 N9 110.6(4) . .
C58 C57 H57A 109.5 . .
N9 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
N9 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
C57 C58 N9 109.9(4) . 3_665
C57 C58 H58A 109.7 . .
N9 C58 H58A 109.7 3_665 .
C57 C58 H58B 109.7 . .
N9 C58 H58B 109.7 3_665 .
H58A C58 H58B 108.2 . .
Cl1 C59 Cl3 110.3(3) . .
Cl1 C59 Cl2 110.4(3) . .
Cl3 C59 Cl2 110.4(3) . .
Cl1 C59 H59 108.6 . .
Cl3 C59 H59 108.6 . .
Cl2 C59 H59 108.6 . .
Cl1B C59B Cl2B 109.6(17) . .
Cl1B C59B Cl3B 105.7(16) . .
Cl2B C59B Cl3B 107.0(16) . .
Cl1B C59B H59B 111.4 . .
Cl2B C59B H59B 111.4 . .
Cl3B C59B H59B 111.4 . .
Cl4 C60 Cl5 113.8(10) . .
Cl4 C60 Cl6 112.3(9) . .
Cl5 C60 Cl6 111.9(10) . .
Cl4 C60 H60 106.0 . .
Cl5 C60 H60 106.0 . .
Cl6 C60 H60 106.0 . .
Cl4C C60B Cl5C 109.1(13) . .
Cl4C C60B Cl6C 107.8(14) . .
Cl5C C60B Cl6C 106.5(12) . .
Cl4C C60B H60B 111.1 . .
Cl5C C60B H60B 111.1 . .
Cl6C C60B H60B 111.1 . .
Cl7 C61 Cl8 111.7(7) . .
Cl7 C61 Cl9 113.2(6) . .
Cl8 C61 Cl9 111.7(7) . .
Cl7 C61 H61 106.6 . .
Cl8 C61 H61 106.6 . .
Cl9 C61 H61 106.6 . .
Cl7E C61B Cl8E 110.9(15) . .
Cl7E C61B Cl9E 106.7(15) . .
Cl8E C61B Cl9E 115.5(18) . .
Cl7E C61B H61B 107.8 . .
Cl8E C61B H61B 107.8 . .
Cl9E C61B H61B 107.8 . .
Cl11 C62 Cl10 108.5(13) . .
Cl11 C62 Cl12 115.8(14) . .
Cl10 C62 Cl12 108.5(13) . .
Cl11 C62 H62 107.9 . .
Cl10 C62 H62 107.9 . .
Cl12 C62 H62 107.9 . .
Cl2C C62B Cl1C 109.6(11) . .
Cl2C C62B Cl3C 115.6(11) . .
Cl1C C62B Cl3C 107.4(9) . .
Cl2C C62B H62B 108.0 . .
Cl1C C62B H62B 108.0 . .
Cl3C C62B H62B 108.0 . .
Cl2D C62C Cl1D 114.6(13) . .
Cl2D C62C Cl3D 114.3(14) . .
Cl1D C62C Cl3D 114.6(13) . .
Cl2D C62C H62C 103.8 . .
Cl1D C62C H62C 103.8 . .
Cl3D C62C H62C 103.8 . .
Cl14 C63 Cl15 108.7(10) . .
Cl14 C63 Cl13 108.7(9) . .
Cl15 C63 Cl13 115.1(11) . .
Cl14 C63 H63 108.0 . .
Cl15 C63 H63 108.0 . .
Cl13 C63 H63 108.0 . .
Cl5B C63B Cl6B 118.5(16) . .
Cl5B C63B Cl4B 106.8(12) . .
Cl6B C63B Cl4B 108.3(11) . .
Cl5B C63B H63B 107.6 . .
Cl6B C63B H63B 107.6 . .
Cl4B C63B H63B 107.6 . .
Cl16 C64 Cl17 112.1(13) . .
Cl16 C64 Cl18 111.8(13) . .
Cl17 C64 Cl18 106.7(13) . .
Cl16 C64 H64 108.7 . .
Cl17 C64 H64 108.7 . .
Cl18 C64 H64 108.7 . .
Cl7B C64B Cl8B 113.0(18) . .
Cl7B C64B Cl9B 107.1(17) . .
Cl8B C64B Cl9B 114.6(19) . .
Cl7B C64B H64B 107.3 . .
Cl8B C64B H64B 107.3 . .
Cl9B C64B H64B 107.3 . .
Cl7C C64C Cl8C 102.3(16) . .
Cl7C C64C Cl9C 109.4(17) . .
Cl8C C64C Cl9C 109.5(18) . .
Cl7C C64C H64C 111.8 . .
Cl8C C64C H64C 111.8 . .
Cl9C C64C H64C 111.8 . .
Cl7D C64D Cl8D 123(2) . .
Cl7D C64D Cl9D 107.6(16) . .
Cl8D C64D Cl9D 108.5(16) . .
Cl7D C64D H64D 105.7 . .
Cl8D C64D H64D 105.7 . .
Cl9D C64D H64D 105.7 . .
C4 N1 C1 106.3(2) . .
C4 N1 Zn1 126.93(18) . .
C1 N1 Zn1 126.24(18) . .
C6 N2 C9 107.0(2) . .
C6 N2 Zn1 126.37(19) . .
C9 N2 Zn1 126.63(19) . .
C11 N3 C14 106.4(2) . .
C11 N3 Zn1 127.28(19) . .
C14 N3 Zn1 126.22(18) . .
C19 N4 C16 106.8(2) . .
C19 N4 Zn1 126.90(19) . .
C16 N4 Zn1 126.26(18) . .
C49 N7 C50B 120.7(14) . .
C49 N7 C50 116.7(3) . .
C55 N9 C53 110.3(4) . .
C55 N9 C57 107.0(4) . .
C53 N9 C57 105.1(4) . .
C55 N9 Zn1 112.1(3) . .
C53 N9 Zn1 111.6(2) . .
C57 N9 Zn1 110.3(2) . .
N4 Zn1 N1 88.30(9) . .
N4 Zn1 N3 88.89(9) . .
N1 Zn1 N3 161.65(9) . .
N4 Zn1 N2 158.66(10) . .
N1 Zn1 N2 88.18(9) . .
N3 Zn1 N2 87.87(9) . .
N4 Zn1 N9 99.70(9) . .
N1 Zn1 N9 98.29(9) . .
N3 Zn1 N9 100.05(9) . .
N2 Zn1 N9 101.64(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.378(3) .
C1 C20 1.401(4) .
C1 C2 1.438(4) .
C2 C3 1.347(4) .
C2 H2 0.9300 .
C3 C4 1.434(4) .
C3 H3 0.9300 .
C4 N1 1.375(4) .
C4 C5 1.402(4) .
C5 C6 1.403(4) .
C5 C21 1.503(4) .
C6 N2 1.368(4) .
C6 C7 1.444(4) .
C7 C8 1.336(5) .
C7 H7 0.9300 .
C8 C9 1.442(4) .
C8 H8 0.9300 .
C9 N2 1.369(4) .
C9 C10 1.394(4) .
C10 C11 1.401(4) .
C10 C27 1.499(4) .
C11 N3 1.373(4) .
C11 C12 1.440(4) .
C12 C13 1.346(4) .
C12 H12 0.9300 .
C13 C14 1.444(4) .
C13 H13 0.9300 .
C14 N3 1.375(4) .
C14 C15 1.401(4) .
C15 C16 1.397(4) .
C15 C33 1.504(4) .
C16 N4 1.375(4) .
C16 C17 1.442(4) .
C17 C18 1.347(5) .
C17 H17 0.9300 .
C18 C19 1.440(4) .
C18 H18 0.9300 .
C19 N4 1.374(4) .
C19 C20 1.394(4) .
C20 C39 1.505(4) .
C21 C22 1.365(5) .
C21 C26 1.401(5) .
C22 C23 1.411(4) .
C22 H22 0.9300 .
C23 C24 1.367(5) .
C23 C45B 1.47(2) .
C23 C45 1.474(4) .
C24 C25 1.372(5) .
C24 H24 0.9300 .
C25 C26 1.390(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.376(4) .
C27 C32 1.397(5) .
C28 C29 1.404(4) .
C28 H28 0.9300 .
C29 C30 1.384(5) .
C29 C49 1.468(4) .
C30 C31 1.373(5) .
C30 H30 0.9300 .
C31 C32 1.382(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.373(5) .
C33 C38 1.389(4) .
C34 C35 1.410(5) .
C34 H34 0.9300 .
C35 C36 1.377(5) .
C35 C48B 1.462(18) 3_665
C35 C48 1.475(4) 3_665
C36 C37 1.374(5) .
C36 H36 0.9300 .
C37 C38 1.375(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.374(4) .
C39 C44 1.388(4) .
C40 C41 1.401(4) .
C40 H40 0.9300 .
C41 C42 1.386(5) .
C41 C52B 1.475(4) 3_665
C41 C52 1.475(4) 3_665
C42 C43 1.353(5) .
C42 H42 0.9300 .
C43 C44 1.390(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 N5 1.261(6) .
C45 H45 0.9300 .
N5 C46 1.461(7) .
C46 C47 1.537(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 N6 1.456(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
N6 C48 1.279(6) .
C48 C35 1.475(4) 3_665
C48 H48 0.9300 .
C45B N5B 1.278(16) .
C45B H45B 0.9300 .
N5B C46B 1.471(17) .
C46B C47B 1.551(19) .
C46B H46C 0.9700 .
C46B H46D 0.9700 .
C47B N6B 1.440(15) .
C47B H47C 0.9700 .
C47B H47D 0.9700 .
N6B C48B 1.265(15) .
C48B C35 1.462(18) 3_665
C48B H48B 0.9300 .
C49 N7 1.255(4) .
C49 H49 0.9300 .
C50 N7 1.472(4) .
C50 C51 1.505(6) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 N8 1.463(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
N8 C52 1.266(4) .
C52 C41 1.475(4) 3_665
C52 H52 0.9300 .
C50B N7 1.471(19) .
C50B C51B 1.502(19) .
C50B H50C 0.9700 .
C50B H50D 0.9700 .
C51B N8B 1.450(18) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
N8B C52B 1.240(18) .
C52B C41 1.475(4) 3_665
C52B H52B 0.9300 .
C53 N9 1.488(6) .
C53 C54 1.536(8) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 N9 1.477(6) 3_665
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 N9 1.448(6) .
C55 C56 1.533(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 N9 1.447(6) 3_665
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.534(8) .
C57 N9 1.551(6) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 N9 1.534(6) 3_665
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 Cl1 1.751(4) .
C59 Cl3 1.752(5) .
C59 Cl2 1.759(4) .
C59 H59 0.9800 .
C59B Cl1B 1.712(18) .
C59B Cl2B 1.741(19) .
C59B Cl3B 1.747(18) .
C59B H59B 0.9800 .
C60 Cl4 1.739(15) .
C60 Cl5 1.752(18) .
C60 Cl6 1.759(15) .
C60 H60 0.9800 .
C60B Cl4C 1.706(18) .
C60B Cl5C 1.731(19) .
C60B Cl6C 1.760(19) .
C60B H60B 0.9800 .
C61 Cl7 1.704(11) .
C61 Cl8 1.750(12) .
C61 Cl9 1.772(11) .
C61 H61 0.9800 .
C61B Cl7E 1.693(18) .
C61B Cl8E 1.739(19) .
C61B Cl9E 1.741(18) .
C61B H61B 0.9800 .
C62 Cl11 1.685(17) .
C62 Cl10 1.722(16) .
C62 Cl12 1.737(15) .
C62 H62 0.9800 .
C62B Cl2C 1.685(14) .
C62B Cl1C 1.733(14) .
C62B Cl3C 1.738(13) .
C62B H62B 0.9800 .
C62C Cl2D 1.684(17) .
C62C Cl1D 1.735(15) .
C62C Cl3D 1.736(16) .
C62C H62C 0.9800 .
C63 Cl14 1.720(14) .
C63 Cl15 1.755(17) .
C63 Cl13 1.773(14) .
C63 H63 0.9800 .
C63B Cl5B 1.722(17) .
C63B Cl6B 1.752(18) .
C63B Cl4B 1.783(16) .
C63B H63B 0.9800 .
C64 Cl16 1.709(18) .
C64 Cl17 1.734(19) .
C64 Cl18 1.743(18) .
C64 H64 0.9800 .
C64B Cl7B 1.692(18) .
C64B Cl8B 1.731(18) .
C64B Cl9B 1.752(18) .
C64B H64B 0.9800 .
C64C Cl7C 1.719(19) .
C64C Cl8C 1.736(19) .
C64C Cl9C 1.752(19) .
C64C H64C 0.9800 .
C64D Cl7D 1.691(18) .
C64D Cl8D 1.717(18) .
C64D Cl9D 1.747(18) .
C64D H64D 0.9800 .
N1 Zn1 2.077(2) .
N2 Zn1 2.085(2) .
N3 Zn1 2.079(2) .
N4 Zn1 2.076(2) .
N9 Zn1 2.202(2) .
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
N1 C1 C2 C3 1.8(3) . .
C20 C1 C2 C3 -174.5(3) . .
C1 C2 C3 C4 0.0(3) . .
C2 C3 C4 N1 -1.8(3) . .
C2 C3 C4 C5 173.7(3) . .
N1 C4 C5 C6 -3.8(5) . .
C3 C4 C5 C6 -178.6(3) . .
N1 C4 C5 C21 169.4(3) . .
C3 C4 C5 C21 -5.5(4) . .
C4 C5 C6 N2 -1.7(5) . .
C21 C5 C6 N2 -174.8(3) . .
C4 C5 C6 C7 176.5(3) . .
C21 C5 C6 C7 3.4(5) . .
N2 C6 C7 C8 0.8(4) . .
C5 C6 C7 C8 -177.6(3) . .
C6 C7 C8 C9 -0.1(4) . .
C7 C8 C9 N2 -0.6(4) . .
C7 C8 C9 C10 177.7(3) . .
N2 C9 C10 C11 1.5(5) . .
C8 C9 C10 C11 -176.6(3) . .
N2 C9 C10 C27 174.7(3) . .
C8 C9 C10 C27 -3.4(5) . .
C9 C10 C11 N3 1.8(5) . .
C27 C10 C11 N3 -171.5(3) . .
C9 C10 C11 C12 175.9(3) . .
C27 C10 C11 C12 2.6(4) . .
N3 C11 C12 C13 2.1(3) . .
C10 C11 C12 C13 -172.8(3) . .
C11 C12 C13 C14 -0.6(3) . .
C12 C13 C14 N3 -1.1(3) . .
C12 C13 C14 C15 174.4(3) . .
N3 C14 C15 C16 -0.9(5) . .
C13 C14 C15 C16 -175.7(3) . .
N3 C14 C15 C33 170.7(3) . .
C13 C14 C15 C33 -4.1(4) . .
C14 C15 C16 N4 -1.5(5) . .
C33 C15 C16 N4 -172.9(3) . .
C14 C15 C16 C17 176.7(3) . .
C33 C15 C16 C17 5.3(5) . .
N4 C16 C17 C18 1.7(4) . .
C15 C16 C17 C18 -176.8(3) . .
C16 C17 C18 C19 -0.7(4) . .
C17 C18 C19 N4 -0.4(4) . .
C17 C18 C19 C20 177.6(3) . .
N4 C19 C20 C1 0.0(5) . .
C18 C19 C20 C1 -177.7(3) . .
N4 C19 C20 C39 173.4(3) . .
C18 C19 C20 C39 -4.3(5) . .
N1 C1 C20 C19 4.7(5) . .
C2 C1 C20 C19 -179.6(3) . .
N1 C1 C20 C39 -168.8(3) . .
C2 C1 C20 C39 6.9(4) . .
C4 C5 C21 C22 72.2(4) . .
C6 C5 C21 C22 -114.0(4) . .
C4 C5 C21 C26 -107.3(3) . .
C6 C5 C21 C26 66.5(4) . .
C26 C21 C22 C23 0.6(5) . .
C5 C21 C22 C23 -179.0(3) . .
C21 C22 C23 C24 1.0(5) . .
C21 C22 C23 C45B -164.9(10) . .
C21 C22 C23 C45 174.7(4) . .
C22 C23 C24 C25 -2.4(5) . .
C45B C23 C24 C25 163.6(10) . .
C45 C23 C24 C25 -176.3(4) . .
C23 C24 C25 C26 2.3(5) . .
C24 C25 C26 C21 -0.7(5) . .
C22 C21 C26 C25 -0.7(5) . .
C5 C21 C26 C25 178.8(3) . .
C9 C10 C27 C28 88.0(4) . .
C11 C10 C27 C28 -98.2(4) . .
C9 C10 C27 C32 -92.4(4) . .
C11 C10 C27 C32 81.4(4) . .
C32 C27 C28 C29 -0.4(5) . .
C10 C27 C28 C29 179.3(3) . .
C27 C28 C29 C30 0.1(5) . .
C27 C28 C29 C49 -178.8(3) . .
C28 C29 C30 C31 0.4(6) . .
C49 C29 C30 C31 179.3(4) . .
C29 C30 C31 C32 -0.6(7) . .
C30 C31 C32 C27 0.2(7) . .
C28 C27 C32 C31 0.3(6) . .
C10 C27 C32 C31 -179.4(4) . .
C16 C15 C33 C34 -103.3(4) . .
C14 C15 C33 C34 84.4(4) . .
C16 C15 C33 C38 78.5(4) . .
C14 C15 C33 C38 -93.9(3) . .
C38 C33 C34 C35 0.6(5) . .
C15 C33 C34 C35 -177.7(3) . .
C33 C34 C35 C36 -0.6(6) . .
C33 C34 C35 C48B 158.1(10) . 3_665
C33 C34 C35 C48 -173.3(4) . 3_665
C34 C35 C36 C37 -0.5(5) . .
C48B C35 C36 C37 -159.4(10) 3_665 .
C48 C35 C36 C37 172.4(4) 3_665 .
C35 C36 C37 C38 1.6(5) . .
C36 C37 C38 C33 -1.7(5) . .
C34 C33 C38 C37 0.6(5) . .
C15 C33 C38 C37 178.9(3) . .
C19 C20 C39 C40 75.7(4) . .
C1 C20 C39 C40 -110.2(3) . .
C19 C20 C39 C44 -103.8(4) . .
C1 C20 C39 C44 70.3(4) . .
C44 C39 C40 C41 -0.6(5) . .
C20 C39 C40 C41 179.9(3) . .
C39 C40 C41 C42 0.2(5) . .
C39 C40 C41 C52B -135.4(15) . 3_665
C39 C40 C41 C52 -179.7(3) . 3_665
C40 C41 C42 C43 0.4(5) . .
C52B C41 C42 C43 142.8(14) 3_665 .
C52 C41 C42 C43 -179.6(3) 3_665 .
C41 C42 C43 C44 -0.6(6) . .
C40 C39 C44 C43 0.5(5) . .
C20 C39 C44 C43 179.9(3) . .
C42 C43 C44 C39 0.2(6) . .
C24 C23 C45 N5 -176.7(5) . .
C22 C23 C45 N5 9.5(7) . .
C45B C23 C45 N5 -82(4) . .
C23 C45 N5 C46 175.4(5) . .
C45 N5 C46 C47 -113.8(6) . .
N5 C46 C47 N6 -63.3(8) . .
C46 C47 N6 C48 -125.3(7) . .
C47 N6 C48 C35 178.4(6) . 3_665
C24 C23 C45B N5B -161(3) . .
C22 C23 C45B N5B 5(3) . .
C45 C23 C45B N5B 104(5) . .
C23 C45B N5B C46B -178(2) . .
C45B N5B C46B C47B 126(3) . .
N5B C46B C47B N6B 64(3) . .
C46B C47B N6B C48B 116(2) . .
C47B N6B C48B C35 -166(2) . 3_665
C30 C29 C49 N7 -174.6(3) . .
C28 C29 C49 N7 4.3(5) . .
N7 C50 C51 N8 66.4(4) . .
C50 C51 N8 C52 111.7(4) . .
C51 N8 C52 C41 -177.0(3) . 3_665
N7 C50B C51B N8B -80(3) . .
C50B C51B N8B C52B -137(3) . .
C51B N8B C52B C41 160(3) . 3_665
N9 C53 C54 N9 -0.9(7) . 3_665
N9 C55 C56 N9 -1.2(7) . 3_665
N9 C57 C58 N9 -0.1(7) . 3_665
C5 C4 N1 C1 -172.7(3) . .
C3 C4 N1 C1 2.9(3) . .
C5 C4 N1 Zn1 15.3(4) . .
C3 C4 N1 Zn1 -169.08(19) . .
C20 C1 N1 C4 173.4(3) . .
C2 C1 N1 C4 -2.9(3) . .
C20 C1 N1 Zn1 -14.6(4) . .
C2 C1 N1 Zn1 169.17(19) . .
C5 C6 N2 C9 177.3(3) . .
C7 C6 N2 C9 -1.2(3) . .
C5 C6 N2 Zn1 -5.1(4) . .
C7 C6 N2 Zn1 176.5(2) . .
C10 C9 N2 C6 -177.2(3) . .
C8 C9 N2 C6 1.1(3) . .
C10 C9 N2 Zn1 5.1(4) . .
C8 C9 N2 Zn1 -176.6(2) . .
C10 C11 N3 C14 172.1(3) . .
C12 C11 N3 C14 -2.8(3) . .
C10 C11 N3 Zn1 -11.2(4) . .
C12 C11 N3 Zn1 173.86(18) . .
C15 C14 N3 C11 -173.1(3) . .
C13 C14 N3 C11 2.4(3) . .
C15 C14 N3 Zn1 10.2(4) . .
C13 C14 N3 Zn1 -174.29(18) . .
C20 C19 N4 C16 -176.5(3) . .
C18 C19 N4 C16 1.4(3) . .
C20 C19 N4 Zn1 5.9(4) . .
C18 C19 N4 Zn1 -176.1(2) . .
C15 C16 N4 C19 176.5(3) . .
C17 C16 N4 C19 -1.9(3) . .
C15 C16 N4 Zn1 -5.9(4) . .
C17 C16 N4 Zn1 175.7(2) . .
C29 C49 N7 C50B -159.8(17) . .
C29 C49 N7 C50 174.3(3) . .
C51B C50B N7 C49 -129.1(17) . .
C51B C50B N7 C50 -43(2) . .
C51 C50 N7 C49 135.1(3) . .
C51 C50 N7 C50B 29(3) . .
C56 C55 N9 C53 56.1(6) . .
C56 C55 N9 C57 -57.7(6) . .
C56 C55 N9 Zn1 -178.8(4) . .
C54 C53 N9 C55 -54.5(6) . .
C54 C53 N9 C57 60.5(6) . .
C54 C53 N9 Zn1 -179.9(4) . .
C58 C57 N9 C55 57.8(6) . .
C58 C57 N9 C53 -59.5(6) . .
C58 C57 N9 Zn1 -180.0(4) . .
