#------------------------------------------------------------------------------
#$Date: 2020-10-02 02:27:44 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038858.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_4038858
loop_
_publ_author_name
'Ishizuka, Tomoya'
'Tanaka, Shogo'
'Uchida, Sayaka'
'Wei, Lianyu'
'Kojima, Takahiko'
_publ_section_title
;
 Selective Convergence to Atropisomers of a Porphyrin Derivative Having
 Bulky Substituents at the Periphery.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01876
_journal_year                    2020
_chemical_formula_sum            'C86 H81 Cl3 N4 O5 Zn'
_chemical_formula_weight         1422.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                92.8470(10)
_cell_angle_beta                 100.8390(10)
_cell_angle_gamma                108.5500(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3192(15)
_cell_length_b                   16.6129(17)
_cell_length_c                   17.2870(17)
_cell_measurement_reflns_used    8739
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.24
_cell_volume                     4068.1(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23585
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.573
_diffrn_reflns_theta_min         1.208
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         17964
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0617
_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)+(0.1004P)²+4.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13746
_reflns_number_total             17964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01876_si_002.cif
_cod_data_source_block           Tanaka18
_cod_database_code               4038858
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.40447(2) 0.32168(2) 0.25776(2) 0.02830(10) Uani 1 1 d . . . . .
Cl1 Cl 0.92827(7) 0.04901(6) 0.43601(6) 0.0553(2) Uani 1 1 d . . . . .
Cl2 Cl 0.91974(8) -0.11461(7) 0.36190(7) 0.0659(3) Uani 1 1 d . . . . .
Cl3 Cl 0.77829(8) -0.03841(8) 0.30120(6) 0.0687(3) Uani 1 1 d . . . . .
O1 O 0.3022(2) 0.37702(16) 0.75689(13) 0.0568(7) Uani 1 1 d . . . . .
O2 O -0.1633(2) 0.3762(2) 0.0540(2) 0.0847(11) Uani 1 1 d . . . . .
O3 O 0.54254(19) 0.35499(17) -0.23504(13) 0.0609(8) Uani 1 1 d . . . . .
O4 O 0.9620(2) 0.2597(3) 0.4849(2) 0.0939(13) Uani 1 1 d . . . . .
O5 O 0.3211(2) 0.18668(17) 0.24155(18) 0.0632(7) Uani 1 1 d D . . . .
H77 H 0.338(6) 0.162(4) 0.2903(11) 0.18(3) Uiso 1 1 d D . . . .
N1 N 0.48378(17) 0.33371(16) 0.37017(13) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.31117(16) 0.36408(15) 0.30595(12) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.34377(16) 0.34463(15) 0.14796(13) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.52070(17) 0.32211(16) 0.21288(13) 0.0324(5) Uani 1 1 d . . . . .
C1 C 0.5702(2) 0.3244(2) 0.39079(17) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.5977(2) 0.3304(2) 0.47640(18) 0.0413(7) Uani 1 1 d . . . . .
H1 H 0.654618 0.325998 0.505956 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5277(2) 0.3431(2) 0.50602(17) 0.0381(7) Uani 1 1 d . . . . .
H2 H 0.525715 0.349377 0.560510 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4564(2) 0.34561(18) 0.44001(15) 0.0312(6) Uani 1 1 d . . . . .
C5 C 0.37562(19) 0.36411(18) 0.44797(15) 0.0302(6) Uani 1 1 d . . . . .
C6 C 0.31279(19) 0.38032(19) 0.38534(16) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.2369(2) 0.4116(2) 0.39382(17) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.224208 0.429906 0.442182 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1873(2) 0.4100(2) 0.31973(17) 0.0384(7) Uani 1 1 d . . . . .
H4 H 0.132629 0.426218 0.306404 0.046 Uiso 1 1 calc R U . . .
C9 C 0.23321(19) 0.37894(19) 0.26458(16) 0.0317(6) Uani 1 1 d . . . . .
C10 C 0.20349(19) 0.36881(19) 0.18181(16) 0.0312(6) Uani 1 1 d . . . . .
C11 C 0.25930(19) 0.35870(18) 0.12844(15) 0.0300(6) Uani 1 1 d . . . . .
C12 C 0.2388(2) 0.36766(19) 0.04498(16) 0.0334(6) Uani 1 1 d . . . . .
H5 H 0.184582 0.377709 0.016472 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3112(2) 0.35905(18) 0.01494(15) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.317672 0.362518 -0.038487 0.038 Uiso 1 1 calc R U . . .
C14 C 0.37662(19) 0.34364(17) 0.07917(15) 0.0290(5) Uani 1 1 d . . . . .
C15 C 0.46245(19) 0.33323(17) 0.07212(15) 0.0282(5) Uani 1 1 d . . . . .
C16 C 0.5311(2) 0.32807(18) 0.13590(16) 0.0316(6) Uani 1 1 d . . . . .
C17 C 0.6245(2) 0.3305(2) 0.13068(18) 0.0378(7) Uani 1 1 d . . . . .
H7 H 0.649847 0.335458 0.084325 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6696(2) 0.3244(2) 0.20439(18) 0.0396(7) Uani 1 1 d . . . . .
H8 H 0.732319 0.323969 0.219444 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6040(2) 0.3187(2) 0.25578(17) 0.0362(6) Uani 1 1 d . . . . .
C20 C 0.6256(2) 0.3138(2) 0.33743(18) 0.0375(6) Uani 1 1 d . . . . .
C21 C 0.35592(19) 0.36769(18) 0.52990(15) 0.0311(6) Uani 1 1 d . . . . .
C22 C 0.3244(2) 0.29229(19) 0.56627(15) 0.0321(6) Uani 1 1 d . . . . .
C23 C 0.3077(2) 0.2998(2) 0.64223(16) 0.0375(7) Uani 1 1 d . . . . .
H9 H 0.286167 0.249703 0.667163 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3218(2) 0.3791(2) 0.68254(17) 0.0410(7) Uani 1 1 d . . . . .
C25 C 0.3538(2) 0.4534(2) 0.64761(17) 0.0405(7) Uani 1 1 d . . . . .
H10 H 0.364247 0.507702 0.675075 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3701(2) 0.44636(19) 0.57145(16) 0.0365(6) Uani 1 1 d . . . . .
H11 H 0.391573 0.496874 0.547023 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3074(2) 0.20458(19) 0.52660(15) 0.0339(6) Uani 1 1 d . . . . .
C28 C 0.3636(2) 0.1554(2) 0.55526(17) 0.0383(7) Uani 1 1 d . . . . .
C29 C 0.3423(3) 0.0726(2) 0.5193(2) 0.0477(8) Uani 1 1 d . . . . .
H12 H 0.380472 0.039816 0.539272 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2674(3) 0.0364(2) 0.4552(2) 0.0549(9) Uani 1 1 d . . . . .
C31 C 0.2122(3) 0.0846(2) 0.4281(2) 0.0515(9) Uani 1 1 d . . . . .
H13 H 0.160377 0.060595 0.384376 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2296(2) 0.1672(2) 0.46255(17) 0.0400(7) Uani 1 1 d . . . . .
C33 C 0.4459(3) 0.1874(2) 0.6256(2) 0.0466(8) Uani 1 1 d . . . . .
H14 H 0.435008 0.149608 0.667070 0.070 Uiso 1 1 calc R U . . .
H15 H 0.452329 0.245502 0.646290 0.070 Uiso 1 1 calc R U . . .
H16 H 0.503854 0.188006 0.608991 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2443(4) -0.0549(3) 0.4189(3) 0.0786(14) Uani 1 1 d . . . . .
H17 H 0.179420 -0.088123 0.420966 0.118 Uiso 1 1 calc R U . . .
H18 H 0.287802 -0.080370 0.448612 0.118 Uiso 1 1 calc R U . . .
H19 H 0.250729 -0.055108 0.363524 0.118 Uiso 1 1 calc R U . . .
C35 C 0.1614(3) 0.2122(2) 0.4320(2) 0.0516(8) Uani 1 1 d . . . . .
H20 H 0.168975 0.228005 0.379157 0.077 Uiso 1 1 calc R U . . .
H21 H 0.173989 0.263850 0.468118 0.077 Uiso 1 1 calc R U . . .
H22 H 0.096836 0.174044 0.428719 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3224(4) 0.4584(3) 0.8022(2) 0.0710(13) Uani 1 1 d . . . . .
H23 H 0.390225 0.489775 0.812567 0.107 Uiso 1 1 calc R U . . .
H24 H 0.302518 0.449234 0.852689 0.107 Uiso 1 1 calc R U . . .
H25 H 0.288017 0.491627 0.772220 0.107 Uiso 1 1 calc R U . . .
C37 C 0.1068(2) 0.3719(2) 0.14755(16) 0.0338(6) Uani 1 1 d . . . . .
C38 C 0.0283(2) 0.2964(2) 0.12944(18) 0.0386(7) Uani 1 1 d . . . . .
C39 C -0.0602(2) 0.3026(3) 0.0981(2) 0.0525(9) Uani 1 1 d . . . . .
H26 H -0.113785 0.252006 0.086158 0.063 Uiso 1 1 calc R U . . .
C40 C -0.0719(2) 0.3796(3) 0.0842(2) 0.0539(9) Uani 1 1 d . . . . .
C41 C 0.0051(3) 0.4547(2) 0.1025(2) 0.0488(8) Uani 1 1 d . . . . .
H27 H -0.002508 0.508393 0.093998 0.059 Uiso 1 1 calc R U . . .
C42 C 0.0938(2) 0.4495(2) 0.13389(19) 0.0426(7) Uani 1 1 d . . . . .
H28 H 0.146892 0.500466 0.146221 0.051 Uiso 1 1 calc R U . . .
C43 C 0.0355(2) 0.2108(2) 0.14569(18) 0.0390(7) Uani 1 1 d . . . . .
C44 C 0.0167(2) 0.1790(2) 0.21747(18) 0.0402(7) Uani 1 1 d . . . . .
C45 C 0.0248(2) 0.1003(2) 0.2329(2) 0.0472(8) Uani 1 1 d . . . . .
H29 H 0.011933 0.079452 0.281162 0.057 Uiso 1 1 calc R U . . .
C46 C 0.0511(3) 0.0504(2) 0.1802(2) 0.0524(8) Uani 1 1 d . . . . .
C47 C 0.0655(3) 0.0814(2) 0.1083(2) 0.0526(9) Uani 1 1 d . . . . .
H30 H 0.081906 0.048133 0.070788 0.063 Uiso 1 1 calc R U . . .
C48 C 0.0567(2) 0.1592(2) 0.0899(2) 0.0456(8) Uani 1 1 d . . . . .
C49 C -0.0123(3) 0.2294(2) 0.2775(2) 0.0476(8) Uani 1 1 d . . . . .
H31 H -0.043707 0.190833 0.312506 0.071 Uiso 1 1 calc R U . . .
H32 H -0.055803 0.256104 0.249622 0.071 Uiso 1 1 calc R U . . .
H33 H 0.043701 0.273822 0.309047 0.071 Uiso 1 1 calc R U . . .
C50 C 0.0616(4) -0.0337(3) 0.1995(3) 0.0692(12) Uani 1 1 d . . . . .
H34 H 0.111115 -0.024287 0.247351 0.104 Uiso 1 1 calc R U . . .
H35 H 0.078652 -0.059787 0.155079 0.104 Uiso 1 1 calc R U . . .
H36 H 0.001799 -0.071884 0.208624 0.104 Uiso 1 1 calc R U . . .
C51 C 0.0660(3) 0.1841(3) 0.0082(2) 0.0581(10) Uani 1 1 d . . . . .
H37 H 0.131780 0.197654 0.003539 0.087 Uiso 1 1 calc R U . . .
H38 H 0.046509 0.234340 -0.000132 0.087 Uiso 1 1 calc R U . . .
H39 H 0.025714 0.136502 -0.031906 0.087 Uiso 1 1 calc R U . . .
C52 C -0.1787(3) 0.4545(4) 0.0407(3) 0.0844(17) Uani 1 1 d . . . . .
H40 H -0.163444 0.490189 0.091499 0.127 Uiso 1 1 calc R U . . .
H41 H -0.244921 0.443103 0.015354 0.127 Uiso 1 1 calc R U . . .
H42 H -0.138278 0.484362 0.006100 0.127 Uiso 1 1 calc R U . . .
C53 C 0.48501(19) 0.33550(18) -0.00914(15) 0.0285(5) Uani 1 1 d . . . . .
C54 C 0.4486(2) 0.26391(18) -0.06787(16) 0.0314(6) Uani 1 1 d . . . . .
C55 C 0.4709(2) 0.2743(2) -0.14240(17) 0.0395(7) Uani 1 1 d . . . . .
H43 H 0.447247 0.226654 -0.182265 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5268(2) 0.3525(2) -0.15987(16) 0.0393(7) Uani 1 1 d . . . . .
C57 C 0.5631(2) 0.42255(19) -0.10234(16) 0.0355(6) Uani 1 1 d . . . . .
H44 H 0.601726 0.476090 -0.113432 0.043 Uiso 1 1 calc R U . . .
C58 C 0.54175(19) 0.41261(18) -0.02784(15) 0.0315(6) Uani 1 1 d . . . . .
H45 H 0.566917 0.460415 0.011895 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3861(2) 0.17794(18) -0.05351(17) 0.0351(6) Uani 1 1 d . . . . .
C60 C 0.2886(2) 0.14978(19) -0.08706(17) 0.0367(6) Uani 1 1 d . . . . .
C61 C 0.2320(2) 0.0699(2) -0.0716(2) 0.0445(8) Uani 1 1 d . . . . .
H46 H 0.166292 0.050774 -0.093999 0.053 Uiso 1 1 calc R U . . .
C62 C 0.2685(3) 0.0186(2) -0.0254(2) 0.0521(9) Uani 1 1 d . . . . .
C63 C 0.3648(3) 0.0463(2) 0.0050(2) 0.0546(9) Uani 1 1 d . . . . .
H47 H 0.391067 0.010882 0.036367 0.066 Uiso 1 1 calc R U . . .
C64 C 0.4245(3) 0.1246(2) -0.0092(2) 0.0458(8) Uani 1 1 d . . . . .
C65 C 0.2417(2) 0.2005(2) -0.13987(19) 0.0433(7) Uani 1 1 d . . . . .
H48 H 0.196773 0.162155 -0.185129 0.065 Uiso 1 1 calc R U . . .
H49 H 0.289661 0.244594 -0.159075 0.065 Uiso 1 1 calc R U . . .
H50 H 0.208290 0.227546 -0.109729 0.065 Uiso 1 1 calc R U . . .
C66 C 0.2049(3) -0.0666(2) -0.0087(3) 0.0738(13) Uani 1 1 d . . . . .
H51 H 0.184548 -0.058665 0.040788 0.111 Uiso 1 1 calc R U . . .
H52 H 0.239515 -0.107226 -0.003557 0.111 Uiso 1 1 calc R U . . .
H53 H 0.149483 -0.088988 -0.052437 0.111 Uiso 1 1 calc R U . . .
C67 C 0.5292(3) 0.1468(3) 0.0239(3) 0.0593(10) Uani 1 1 d . . . . .
H54 H 0.542647 0.161034 0.081586 0.089 Uiso 1 1 calc R U . . .
H55 H 0.564142 0.195890 0.000122 0.089 Uiso 1 1 calc R U . . .
H56 H 0.548586 0.097649 0.011490 0.089 Uiso 1 1 calc R U . . .
C68 C 0.5873(4) 0.4377(3) -0.2569(2) 0.093(2) Uani 1 1 d . . . . .
H57 H 0.555612 0.477097 -0.242237 0.140 Uiso 1 1 calc R U . . .
H58 H 0.583154 0.433419 -0.314343 0.140 Uiso 1 1 calc R U . . .
H59 H 0.653676 0.459142 -0.229219 0.140 Uiso 1 1 calc R U . . .
C69 C 0.7163(2) 0.3004(2) 0.37274(19) 0.0437(7) Uani 1 1 d . . . . .
C70 C 0.7251(3) 0.2186(2) 0.36686(19) 0.0468(8) Uani 1 1 d . . . . .
C71 C 0.8107(3) 0.2097(3) 0.4062(2) 0.0600(10) Uani 1 1 d . . . . .
H60 H 0.817616 0.154849 0.403008 0.072 Uiso 1 1 calc R U . . .
C72 C 0.8835(3) 0.2775(3) 0.4485(2) 0.0688(13) Uani 1 1 d . . . . .
C73 C 0.8757(3) 0.3588(3) 0.4530(3) 0.0698(12) Uani 1 1 d . . . . .
H61 H 0.926551 0.406534 0.481584 0.084 Uiso 1 1 calc R U . . .
C74 C 0.7918(3) 0.3688(3) 0.4147(2) 0.0572(10) Uani 1 1 d . . . . .
H62 H 0.786229 0.424162 0.417454 0.069 Uiso 1 1 calc R U . . .
C75 C 0.6499(3) 0.1396(2) 0.3231(2) 0.0476(8) Uani 1 1 d . . . . .
C76 C 0.6545(3) 0.1070(3) 0.2467(2) 0.0541(9) Uani 1 1 d . . . . .
C77 C 0.5834(3) 0.0332(2) 0.2074(2) 0.0564(9) Uani 1 1 d . . . . .
H63 H 0.587906 0.011146 0.157109 0.068 Uiso 1 1 calc R U . . .
C78 C 0.5076(4) -0.0088(3) 0.2379(3) 0.0747(13) Uani 1 1 d . . . . .
C79 C 0.5028(3) 0.0246(3) 0.3122(3) 0.0644(11) Uani 1 1 d . . . . .
H64 H 0.449710 -0.002494 0.333918 0.077 Uiso 1 1 calc R U . . .
C80 C 0.5735(3) 0.0967(3) 0.3555(3) 0.0607(10) Uani 1 1 d . . . . .
C81 C 0.7347(3) 0.1465(3) 0.2079(2) 0.0628(11) Uani 1 1 d . . . . .
H65 H 0.770072 0.107089 0.204122 0.094 Uiso 1 1 calc R U . . .
H66 H 0.776455 0.200108 0.239609 0.094 Uiso 1 1 calc R U . . .
H67 H 0.710221 0.158082 0.154647 0.094 Uiso 1 1 calc R U . . .
C82 C 0.4308(4) -0.0868(3) 0.1933(4) 0.0918(17) Uani 1 1 d . . . . .
H68 H 0.370400 -0.076442 0.185143 0.138 Uiso 1 1 calc R U . . .
H69 H 0.427419 -0.135435 0.223842 0.138 Uiso 1 1 calc R U . . .
H70 H 0.444406 -0.099485 0.141778 0.138 Uiso 1 1 calc R U . . .
C83 C 0.5651(4) 0.1253(3) 0.4379(3) 0.0723(13) Uani 1 1 d . . . . .
H71 H 0.627336 0.161251 0.468444 0.108 Uiso 1 1 calc R U . . .
H72 H 0.540975 0.075042 0.464970 0.108 Uiso 1 1 calc R U . . .
H73 H 0.521730 0.158092 0.433421 0.108 Uiso 1 1 calc R U . . .
C84 C 1.0407(4) 0.3320(5) 0.5282(4) 0.137(3) Uani 1 1 d . . . . .
H74 H 1.061982 0.373817 0.491878 0.206 Uiso 1 1 calc R U . . .
H75 H 1.092519 0.312297 0.551728 0.206 Uiso 1 1 calc R U . . .
H76 H 1.020621 0.358725 0.570361 0.206 Uiso 1 1 calc R U . . .
C85 C 0.3320(4) 0.1317(3) 0.1804(4) 0.0973(19) Uani 1 1 d D . . . .
H78 H 0.303567 0.143799 0.128519 0.146 Uiso 1 1 calc R U . . .
H79 H 0.300625 0.071982 0.187289 0.146 Uiso 1 1 calc R U . . .
H80 H 0.399215 0.141786 0.183460 0.146 Uiso 1 1 calc R U . . .
C86 C 0.8536(2) -0.0509(2) 0.3863(2) 0.0466(8) Uani 1 1 d . . . . .
H81 H 0.813777 -0.080814 0.422785 0.056 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
N1 Zn1 N3 164.49(9) . . ?
N1 Zn1 N2 88.68(9) . . ?
N3 Zn1 N2 88.87(9) . . ?
N1 Zn1 N4 88.99(9) . . ?
N3 Zn1 N4 88.38(9) . . ?
N2 Zn1 N4 161.07(10) . . ?
N1 Zn1 O5 100.94(11) . . ?
N3 Zn1 O5 94.56(11) . . ?
N2 Zn1 O5 96.34(10) . . ?
N4 Zn1 O5 102.55(10) . . ?
C24 O1 C36 116.6(3) . . ?
C40 O2 C52 117.4(4) . . ?
C56 O3 C68 116.5(3) . . ?
C72 O4 C84 116.2(4) . . ?
C85 O5 Zn1 118.9(3) . . ?
C85 O5 H77 103.7(19) . . ?
Zn1 O5 H77 109(4) . . ?
C1 N1 C4 106.3(2) . . ?
C1 N1 Zn1 127.18(18) . . ?
C4 N1 Zn1 126.34(19) . . ?
C9 N2 C6 106.6(2) . . ?
C9 N2 Zn1 126.24(17) . . ?
C6 N2 Zn1 127.17(19) . . ?
C11 N3 C14 106.7(2) . . ?
C11 N3 Zn1 126.16(17) . . ?
C14 N3 Zn1 127.05(19) . . ?
C19 N4 C16 106.6(2) . . ?
C19 N4 Zn1 125.85(18) . . ?
C16 N4 Zn1 127.55(19) . . ?
N1 C1 C20 125.2(3) . . ?
N1 C1 C2 109.5(3) . . ?
C20 C1 C2 125.2(3) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 H1 126.4 . . ?
C1 C2 H1 126.4 . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 H2 126.4 . . ?
C4 C3 H2 126.4 . . ?
N1 C4 C5 126.3(3) . . ?
N1 C4 C3 109.8(2) . . ?
C5 C4 C3 123.7(2) . . ?
C4 C5 C6 124.6(2) . . ?
C4 C5 C21 117.1(2) . . ?
C6 C5 C21 118.3(2) . . ?
N2 C6 C5 124.8(3) . . ?
N2 C6 C7 109.7(2) . . ?
C5 C6 C7 125.4(2) . . ?
C8 C7 C6 107.0(2) . . ?
C8 C7 H3 126.5 . . ?
C6 C7 H3 126.5 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 H4 126.4 . . ?
C9 C8 H4 126.4 . . ?
N2 C9 C10 125.8(2) . . ?
N2 C9 C8 109.5(2) . . ?
C10 C9 C8 124.6(3) . . ?
C9 C10 C11 124.3(3) . . ?
C9 C10 C37 118.0(2) . . ?
C11 C10 C37 117.7(2) . . ?
N3 C11 C10 125.8(2) . . ?
N3 C11 C12 109.5(2) . . ?
C10 C11 C12 124.5(3) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H5 126.4 . . ?
C11 C12 H5 126.4 . . ?
C12 C13 C14 107.2(2) . . ?
C12 C13 H6 126.4 . . ?
C14 C13 H6 126.4 . . ?
N3 C14 C15 126.1(2) . . ?
N3 C14 C13 109.4(2) . . ?
C15 C14 C13 124.4(2) . . ?
C16 C15 C14 124.6(2) . . ?
C16 C15 C53 118.1(2) . . ?
C14 C15 C53 117.1(2) . . ?
N4 C16 C15 125.5(2) . . ?
N4 C16 C17 109.8(2) . . ?
C15 C16 C17 124.7(2) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H7 126.5 . . ?
C16 C17 H7 126.5 . . ?
C17 C18 C19 107.0(3) . . ?
C17 C18 H8 126.5 . . ?
C19 C18 H8 126.5 . . ?
N4 C19 C20 126.3(3) . . ?
N4 C19 C18 109.6(3) . . ?
C20 C19 C18 124.1(3) . . ?
C19 C20 C1 124.9(3) . . ?
C19 C20 C69 118.8(3) . . ?
C1 C20 C69 116.3(3) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 C5 119.8(2) . . ?
C22 C21 C5 121.1(2) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C27 118.4(2) . . ?
C21 C22 C27 123.2(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H9 119.2 . . ?
C22 C23 H9 119.2 . . ?
O1 C24 C25 124.3(3) . . ?
O1 C24 C23 115.4(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H10 120.8 . . ?
C26 C25 H10 120.8 . . ?
C25 C26 C21 122.1(3) . . ?
C25 C26 H11 118.9 . . ?
C21 C26 H11 118.9 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 C22 121.4(3) . . ?
C32 C27 C22 120.0(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 C33 117.5(3) . . ?
C27 C28 C33 122.9(3) . . ?
C30 C29 C28 122.2(3) . . ?
C30 C29 H12 118.9 . . ?
C28 C29 H12 118.9 . . ?
C31 C30 C29 117.9(3) . . ?
C31 C30 C34 121.1(4) . . ?
C29 C30 C34 120.9(4) . . ?
C30 C31 C32 122.2(3) . . ?
C30 C31 H13 118.9 . . ?
C32 C31 H13 118.9 . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 C35 118.0(3) . . ?
C27 C32 C35 122.2(3) . . ?
C28 C33 H14 109.5 . . ?
C28 C33 H15 109.5 . . ?
H14 C33 H15 109.5 . . ?
C28 C33 H16 109.5 . . ?
H14 C33 H16 109.5 . . ?
H15 C33 H16 109.5 . . ?
C30 C34 H17 109.5 . . ?
C30 C34 H18 109.5 . . ?
H17 C34 H18 109.5 . . ?
C30 C34 H19 109.5 . . ?
H17 C34 H19 109.5 . . ?
H18 C34 H19 109.5 . . ?
C32 C35 H20 109.5 . . ?
C32 C35 H21 109.5 . . ?
H20 C35 H21 109.5 . . ?
C32 C35 H22 109.5 . . ?
H20 C35 H22 109.5 . . ?
H21 C35 H22 109.5 . . ?
O1 C36 H23 109.5 . . ?
O1 C36 H24 109.5 . . ?
H23 C36 H24 109.5 . . ?
O1 C36 H25 109.5 . . ?
H23 C36 H25 109.5 . . ?
H24 C36 H25 109.5 . . ?
C42 C37 C38 119.1(3) . . ?
C42 C37 C10 120.4(3) . . ?
C38 C37 C10 120.5(3) . . ?
C39 C38 C37 118.3(3) . . ?
C39 C38 C43 119.2(3) . . ?
C37 C38 C43 122.4(3) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H26 119.0 . . ?
C38 C39 H26 119.0 . . ?
C39 C40 O2 115.7(4) . . ?
C39 C40 C41 120.2(3) . . ?
O2 C40 C41 124.1(4) . . ?
C40 C41 C42 118.4(3) . . ?
C40 C41 H27 120.8 . . ?
C42 C41 H27 120.8 . . ?
C37 C42 C41 122.0(3) . . ?
C37 C42 H28 119.0 . . ?
C41 C42 H28 119.0 . . ?
C48 C43 C44 118.8(3) . . ?
C48 C43 C38 121.7(3) . . ?
C44 C43 C38 119.4(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C49 119.6(3) . . ?
C43 C44 C49 121.1(3) . . ?
C44 C45 C46 122.6(3) . . ?
C44 C45 H29 118.7 . . ?
C46 C45 H29 118.7 . . ?
C45 C46 C47 117.1(3) . . ?
C45 C46 C50 121.4(3) . . ?
C47 C46 C50 121.5(4) . . ?
C48 C47 C46 122.2(3) . . ?
C48 C47 H30 118.9 . . ?
C46 C47 H30 118.9 . . ?
C47 C48 C43 119.8(3) . . ?
C47 C48 C51 118.3(3) . . ?
C43 C48 C51 121.8(3) . . ?
C44 C49 H31 109.5 . . ?
C44 C49 H32 109.5 . . ?
H31 C49 H32 109.5 . . ?
C44 C49 H33 109.5 . . ?
H31 C49 H33 109.5 . . ?
H32 C49 H33 109.5 . . ?
C46 C50 H34 109.5 . . ?
C46 C50 H35 109.5 . . ?
H34 C50 H35 109.5 . . ?
C46 C50 H36 109.5 . . ?
H34 C50 H36 109.5 . . ?
H35 C50 H36 109.5 . . ?
C48 C51 H37 109.5 . . ?
C48 C51 H38 109.5 . . ?
H37 C51 H38 109.5 . . ?
C48 C51 H39 109.5 . . ?
H37 C51 H39 109.5 . . ?
H38 C51 H39 109.5 . . ?
O2 C52 H40 109.5 . . ?
O2 C52 H41 109.5 . . ?
H40 C52 H41 109.5 . . ?
O2 C52 H42 109.5 . . ?
H40 C52 H42 109.5 . . ?
H41 C52 H42 109.5 . . ?
C58 C53 C54 118.7(2) . . ?
C58 C53 C15 118.2(2) . . ?
C54 C53 C15 123.1(2) . . ?
C55 C54 C53 118.2(3) . . ?
C55 C54 C59 119.1(2) . . ?
C53 C54 C59 122.7(2) . . ?
C56 C55 C54 121.9(3) . . ?
C56 C55 H43 119.0 . . ?
C54 C55 H43 119.0 . . ?
O3 C56 C57 123.5(3) . . ?
O3 C56 C55 116.5(3) . . ?
C57 C56 C55 120.0(2) . . ?
C56 C57 C58 118.4(3) . . ?
C56 C57 H44 120.8 . . ?
C58 C57 H44 120.8 . . ?
C57 C58 C53 122.7(2) . . ?
C57 C58 H45 118.6 . . ?
C53 C58 H45 118.6 . . ?
C64 C59 C60 119.5(3) . . ?
C64 C59 C54 120.5(3) . . ?
C60 C59 C54 120.0(3) . . ?
C61 C60 C59 118.6(3) . . ?
C61 C60 C65 118.0(3) . . ?
C59 C60 C65 123.4(3) . . ?
C62 C61 C60 122.2(3) . . ?
C62 C61 H46 118.9 . . ?
C60 C61 H46 118.9 . . ?
C61 C62 C63 118.3(3) . . ?
C61 C62 C66 120.7(4) . . ?
C63 C62 C66 121.0(4) . . ?
C62 C63 C64 122.0(4) . . ?
C62 C63 H47 119.0 . . ?
C64 C63 H47 119.0 . . ?
C59 C64 C63 119.3(3) . . ?
C59 C64 C67 123.1(3) . . ?
C63 C64 C67 117.5(3) . . ?
C60 C65 H48 109.5 . . ?
C60 C65 H49 109.5 . . ?
H48 C65 H49 109.5 . . ?
C60 C65 H50 109.5 . . ?
H48 C65 H50 109.5 . . ?
H49 C65 H50 109.5 . . ?
C62 C66 H51 109.5 . . ?
C62 C66 H52 109.5 . . ?
H51 C66 H52 109.5 . . ?
C62 C66 H53 109.5 . . ?
H51 C66 H53 109.5 . . ?
H52 C66 H53 109.5 . . ?
C64 C67 H54 109.5 . . ?
C64 C67 H55 109.5 . . ?
H54 C67 H55 109.5 . . ?
C64 C67 H56 109.5 . . ?
H54 C67 H56 109.5 . . ?
H55 C67 H56 109.5 . . ?
O3 C68 H57 109.5 . . ?
O3 C68 H58 109.5 . . ?
H57 C68 H58 109.5 . . ?
O3 C68 H59 109.5 . . ?
H57 C68 H59 109.5 . . ?
H58 C68 H59 109.5 . . ?
C74 C69 C70 119.2(3) . . ?
C74 C69 C20 119.6(3) . . ?
C70 C69 C20 121.1(3) . . ?
C69 C70 C71 118.0(4) . . ?
C69 C70 C75 124.9(3) . . ?
C71 C70 C75 117.1(3) . . ?
C72 C71 C70 121.9(4) . . ?
C72 C71 H60 119.1 . . ?
C70 C71 H60 119.1 . . ?
C71 C72 O4 115.9(4) . . ?
C71 C72 C73 120.2(4) . . ?
O4 C72 C73 123.9(4) . . ?
C72 C73 C74 118.7(4) . . ?
C72 C73 H61 120.7 . . ?
C74 C73 H61 120.7 . . ?
C69 C74 C73 122.0(4) . . ?
C69 C74 H62 119.0 . . ?
C73 C74 H62 119.0 . . ?
C80 C75 C76 118.6(4) . . ?
C80 C75 C70 121.0(3) . . ?
C76 C75 C70 120.4(3) . . ?
C77 C76 C75 119.1(4) . . ?
C77 C76 C81 118.1(4) . . ?
C75 C76 C81 122.8(4) . . ?
C78 C77 C76 123.0(4) . . ?
C78 C77 H63 118.5 . . ?
C76 C77 H63 118.5 . . ?
C77 C78 C79 117.5(4) . . ?
C77 C78 C82 121.9(5) . . ?
C79 C78 C82 120.7(5) . . ?
C80 C79 C78 122.0(4) . . ?
C80 C79 H64 119.0 . . ?
C78 C79 H64 119.0 . . ?
C75 C80 C79 119.8(4) . . ?
C75 C80 C83 121.9(4) . . ?
C79 C80 C83 118.3(4) . . ?
C76 C81 H65 109.5 . . ?
C76 C81 H66 109.5 . . ?
H65 C81 H66 109.5 . . ?
C76 C81 H67 109.5 . . ?
H65 C81 H67 109.5 . . ?
H66 C81 H67 109.5 . . ?
C78 C82 H68 109.5 . . ?
C78 C82 H69 109.5 . . ?
H68 C82 H69 109.5 . . ?
C78 C82 H70 109.5 . . ?
H68 C82 H70 109.5 . . ?
H69 C82 H70 109.5 . . ?
C80 C83 H71 109.5 . . ?
C80 C83 H72 109.5 . . ?
H71 C83 H72 109.5 . . ?
C80 C83 H73 109.5 . . ?
H71 C83 H73 109.5 . . ?
H72 C83 H73 109.5 . . ?
O4 C84 H74 109.5 . . ?
O4 C84 H75 109.5 . . ?
H74 C84 H75 109.5 . . ?
O4 C84 H76 109.5 . . ?
H74 C84 H76 109.5 . . ?
H75 C84 H76 109.5 . . ?
O5 C85 H78 109.5 . . ?
O5 C85 H79 109.5 . . ?
H78 C85 H79 109.5 . . ?
O5 C85 H80 109.5 . . ?
H78 C85 H80 109.5 . . ?
H79 C85 H80 109.5 . . ?
Cl3 C86 Cl1 110.73(19) . . ?
Cl3 C86 Cl2 110.9(2) . . ?
Cl1 C86 Cl2 110.80(19) . . ?
Cl3 C86 H81 108.1 . . ?
Cl1 C86 H81 108.1 . . ?
Cl2 C86 H81 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.052(2) . ?
Zn1 N3 2.061(2) . ?
Zn1 N2 2.065(2) . ?
Zn1 N4 2.070(2) . ?
Zn1 O5 2.172(3) . ?
Cl1 C86 1.756(4) . ?
Cl2 C86 1.768(4) . ?
Cl3 C86 1.755(4) . ?
O1 C24 1.373(3) . ?
O1 C36 1.441(4) . ?
O2 C40 1.382(4) . ?
O2 C52 1.416(6) . ?
O3 C56 1.366(3) . ?
O3 C68 1.432(5) . ?
O4 C72 1.375(5) . ?
O4 C84 1.452(7) . ?
O5 C85 1.430(6) . ?
O5 H77 0.98(2) . ?
N1 C1 1.365(4) . ?
N1 C4 1.376(3) . ?
N2 C9 1.372(4) . ?
N2 C6 1.379(3) . ?
N3 C11 1.371(4) . ?
N3 C14 1.377(3) . ?
N4 C19 1.369(4) . ?
N4 C16 1.375(3) . ?
C1 C20 1.405(4) . ?
C1 C2 1.450(4) . ?
C2 C3 1.340(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.436(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.395(4) . ?
C5 C6 1.405(4) . ?
C5 C21 1.505(3) . ?
C6 C7 1.444(4) . ?
C7 C8 1.356(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.451(4) . ?
C8 H4 0.9500 . ?
C9 C10 1.402(4) . ?
C10 C11 1.408(4) . ?
C10 C37 1.506(4) . ?
C11 C12 1.443(4) . ?
C12 C13 1.353(4) . ?
C12 H5 0.9500 . ?
C13 C14 1.441(4) . ?
C13 H6 0.9500 . ?
C14 C15 1.406(4) . ?
C15 C16 1.400(4) . ?
C15 C53 1.508(3) . ?
C16 C17 1.439(4) . ?
C17 C18 1.355(4) . ?
C17 H7 0.9500 . ?
C18 C19 1.447(4) . ?
C18 H8 0.9500 . ?
C19 C20 1.401(4) . ?
C20 C69 1.499(4) . ?
C21 C26 1.392(4) . ?
C21 C22 1.416(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.501(4) . ?
C23 C24 1.391(4) . ?
C23 H9 0.9500 . ?
C24 C25 1.389(4) . ?
C25 C26 1.392(4) . ?
C25 H10 0.9500 . ?
C26 H11 0.9500 . ?
C27 C28 1.408(5) . ?
C27 C32 1.412(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.511(4) . ?
C29 C30 1.386(5) . ?
C29 H12 0.9500 . ?
C30 C31 1.377(6) . ?
C30 C34 1.516(5) . ?
C31 C32 1.391(5) . ?
C31 H13 0.9500 . ?
C32 C35 1.503(5) . ?
C33 H14 0.9800 . ?
C33 H15 0.9800 . ?
C33 H16 0.9800 . ?
C34 H17 0.9800 . ?
C34 H18 0.9800 . ?
C34 H19 0.9800 . ?
C35 H20 0.9800 . ?
C35 H21 0.9800 . ?
C35 H22 0.9800 . ?
C36 H23 0.9800 . ?
C36 H24 0.9800 . ?
C36 H25 0.9800 . ?
C37 C42 1.391(5) . ?
C37 C38 1.406(4) . ?
C38 C39 1.400(4) . ?
C38 C43 1.496(5) . ?
C39 C40 1.374(5) . ?
C39 H26 0.9500 . ?
C40 C41 1.390(6) . ?
C41 C42 1.398(5) . ?
C41 H27 0.9500 . ?
C42 H28 0.9500 . ?
C43 C48 1.409(5) . ?
C43 C44 1.416(4) . ?
C44 C45 1.386(5) . ?
C44 C49 1.516(5) . ?
C45 C46 1.398(5) . ?
C45 H29 0.9500 . ?
C46 C47 1.399(5) . ?
C46 C50 1.503(6) . ?
C47 C48 1.387(5) . ?
C47 H30 0.9500 . ?
C48 C51 1.511(5) . ?
C49 H31 0.9800 . ?
C49 H32 0.9800 . ?
C49 H33 0.9800 . ?
C50 H34 0.9800 . ?
C50 H35 0.9800 . ?
C50 H36 0.9800 . ?
C51 H37 0.9800 . ?
C51 H38 0.9800 . ?
C51 H39 0.9800 . ?
C52 H40 0.9800 . ?
C52 H41 0.9800 . ?
C52 H42 0.9800 . ?
C53 C58 1.393(4) . ?
C53 C54 1.415(4) . ?
C54 C55 1.399(4) . ?
C54 C59 1.507(4) . ?
C55 C56 1.393(4) . ?
C55 H43 0.9500 . ?
C56 C57 1.384(4) . ?
C57 C58 1.392(4) . ?
C57 H44 0.9500 . ?
C58 H45 0.9500 . ?
C59 C64 1.395(5) . ?
C59 C60 1.411(4) . ?
C60 C61 1.405(4) . ?
C60 C65 1.507(5) . ?
C61 C62 1.371(5) . ?
C61 H46 0.9500 . ?
C62 C63 1.384(6) . ?
C62 C66 1.520(5) . ?
C63 C64 1.395(5) . ?
C63 H47 0.9500 . ?
C64 C67 1.515(5) . ?
C65 H48 0.9800 . ?
C65 H49 0.9800 . ?
C65 H50 0.9800 . ?
C66 H51 0.9800 . ?
C66 H52 0.9800 . ?
C66 H53 0.9800 . ?
C67 H54 0.9800 . ?
C67 H55 0.9800 . ?
C67 H56 0.9800 . ?
C68 H57 0.9800 . ?
C68 H58 0.9800 . ?
C68 H59 0.9800 . ?
C69 C74 1.386(5) . ?
C69 C70 1.408(5) . ?
C70 C71 1.415(5) . ?
C70 C75 1.494(5) . ?
C71 C72 1.364(6) . ?
C71 H60 0.9500 . ?
C72 C73 1.393(7) . ?
C73 C74 1.394(5) . ?
C73 H61 0.9500 . ?
C74 H62 0.9500 . ?
C75 C80 1.395(6) . ?
C75 C76 1.426(5) . ?
C76 C77 1.392(6) . ?
C76 C81 1.493(6) . ?
C77 C78 1.366(7) . ?
C77 H63 0.9500 . ?
C78 C79 1.399(7) . ?
C78 C82 1.498(7) . ?
C79 C80 1.395(6) . ?
C79 H64 0.9500 . ?
C80 C83 1.520(6) . ?
C81 H65 0.9800 . ?
C81 H66 0.9800 . ?
C81 H67 0.9800 . ?
C82 H68 0.9800 . ?
C82 H69 0.9800 . ?
C82 H70 0.9800 . ?
C83 H71 0.9800 . ?
C83 H72 0.9800 . ?
C83 H73 0.9800 . ?
C84 H74 0.9800 . ?
C84 H75 0.9800 . ?
C84 H76 0.9800 . ?
C85 H78 0.9800 . ?
C85 H79 0.9800 . ?
C85 H80 0.9800 . ?
C86 H81 1.0000 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -177.7(3) . . . . ?
Zn1 N1 C1 C20 7.4(5) . . . . ?
C4 N1 C1 C2 0.2(3) . . . . ?
Zn1 N1 C1 C2 -174.7(2) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C20 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 N1 C4 C5 175.0(3) . . . . ?
Zn1 N1 C4 C5 -10.0(4) . . . . ?
C1 N1 C4 C3 -0.4(3) . . . . ?
Zn1 N1 C4 C3 174.7(2) . . . . ?
C2 C3 C4 N1 0.3(4) . . . . ?
C2 C3 C4 C5 -175.1(3) . . . . ?
N1 C4 C5 C6 -5.4(5) . . . . ?
C3 C4 C5 C6 169.3(3) . . . . ?
N1 C4 C5 C21 175.3(3) . . . . ?
C3 C4 C5 C21 -10.0(4) . . . . ?
C9 N2 C6 C5 172.9(3) . . . . ?
Zn1 N2 C6 C5 -5.2(4) . . . . ?
C9 N2 C6 C7 -3.8(3) . . . . ?
Zn1 N2 C6 C7 178.11(19) . . . . ?
C4 C5 C6 N2 13.4(4) . . . . ?
C21 C5 C6 N2 -167.3(3) . . . . ?
C4 C5 C6 C7 -170.4(3) . . . . ?
C21 C5 C6 C7 8.9(4) . . . . ?
N2 C6 C7 C8 3.0(3) . . . . ?
C5 C6 C7 C8 -173.7(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C6 N2 C9 C10 -178.8(3) . . . . ?
Zn1 N2 C9 C10 -0.7(4) . . . . ?
C6 N2 C9 C8 3.2(3) . . . . ?
Zn1 N2 C9 C8 -178.70(19) . . . . ?
C7 C8 C9 N2 -1.4(3) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
N2 C9 C10 C11 -13.6(5) . . . . ?
C8 C9 C10 C11 164.1(3) . . . . ?
N2 C9 C10 C37 168.5(3) . . . . ?
C8 C9 C10 C37 -13.8(4) . . . . ?
C14 N3 C11 C10 -176.6(3) . . . . ?
Zn1 N3 C11 C10 7.0(4) . . . . ?
C14 N3 C11 C12 -0.6(3) . . . . ?
Zn1 N3 C11 C12 -176.95(19) . . . . ?
C9 C10 C11 N3 10.2(5) . . . . ?
C37 C10 C11 N3 -171.9(3) . . . . ?
C9 C10 C11 C12 -165.2(3) . . . . ?
C37 C10 C11 C12 12.7(4) . . . . ?
N3 C11 C12 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C11 N3 C14 C15 178.3(3) . . . . ?
Zn1 N3 C14 C15 -5.3(4) . . . . ?
C11 N3 C14 C13 1.0(3) . . . . ?
Zn1 N3 C14 C13 177.34(18) . . . . ?
C12 C13 C14 N3 -1.1(3) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
N3 C14 C15 C16 -4.6(5) . . . . ?
C13 C14 C15 C16 172.3(3) . . . . ?
N3 C14 C15 C53 -179.1(2) . . . . ?
C13 C14 C15 C53 -2.2(4) . . . . ?
C19 N4 C16 C15 -179.9(3) . . . . ?
Zn1 N4 C16 C15 -1.5(4) . . . . ?
C19 N4 C16 C17 -1.4(3) . . . . ?
Zn1 N4 C16 C17 177.0(2) . . . . ?
C14 C15 C16 N4 8.2(5) . . . . ?
C53 C15 C16 N4 -177.3(3) . . . . ?
C14 C15 C16 C17 -170.0(3) . . . . ?
C53 C15 C16 C17 4.4(4) . . . . ?
N4 C16 C17 C18 1.1(4) . . . . ?
C15 C16 C17 C18 179.6(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 N4 C19 C20 178.9(3) . . . . ?
Zn1 N4 C19 C20 0.4(5) . . . . ?
C16 N4 C19 C18 1.1(3) . . . . ?
Zn1 N4 C19 C18 -177.3(2) . . . . ?
C17 C18 C19 N4 -0.5(4) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
N4 C19 C20 C1 -10.1(5) . . . . ?
C18 C19 C20 C1 167.3(3) . . . . ?
N4 C19 C20 C69 173.0(3) . . . . ?
C18 C19 C20 C69 -9.6(5) . . . . ?
N1 C1 C20 C19 5.9(5) . . . . ?
C2 C1 C20 C19 -171.6(3) . . . . ?
N1 C1 C20 C69 -177.1(3) . . . . ?
C2 C1 C20 C69 5.4(5) . . . . ?
C4 C5 C21 C26 106.6(3) . . . . ?
C6 C5 C21 C26 -72.8(4) . . . . ?
C4 C5 C21 C22 -72.5(4) . . . . ?
C6 C5 C21 C22 108.2(3) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C5 C21 C22 C23 179.8(3) . . . . ?
C26 C21 C22 C27 -179.8(3) . . . . ?
C5 C21 C22 C27 -0.7(4) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C27 C22 C23 C24 -179.9(3) . . . . ?
C36 O1 C24 C25 -4.0(6) . . . . ?
C36 O1 C24 C23 175.9(4) . . . . ?
C22 C23 C24 O1 179.8(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
O1 C24 C25 C26 -179.4(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C5 C21 C26 C25 -179.4(3) . . . . ?
C23 C22 C27 C28 -67.0(4) . . . . ?
C21 C22 C27 C28 113.5(3) . . . . ?
C23 C22 C27 C32 108.5(3) . . . . ?
C21 C22 C27 C32 -71.0(4) . . . . ?
C32 C27 C28 C29 1.1(4) . . . . ?
C22 C27 C28 C29 176.6(3) . . . . ?
C32 C27 C28 C33 -177.4(3) . . . . ?
C22 C27 C28 C33 -1.8(4) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C33 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C28 C29 C30 C34 -178.2(4) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C34 C30 C31 C32 177.3(4) . . . . ?
C30 C31 C32 C27 1.2(5) . . . . ?
C30 C31 C32 C35 -176.0(4) . . . . ?
C28 C27 C32 C31 -1.9(4) . . . . ?
C22 C27 C32 C31 -177.5(3) . . . . ?
C28 C27 C32 C35 175.3(3) . . . . ?
C22 C27 C32 C35 -0.3(4) . . . . ?
C9 C10 C37 C42 87.7(3) . . . . ?
C11 C10 C37 C42 -90.3(3) . . . . ?
C9 C10 C37 C38 -91.9(3) . . . . ?
C11 C10 C37 C38 90.1(3) . . . . ?
C42 C37 C38 C39 0.1(4) . . . . ?
C10 C37 C38 C39 179.6(3) . . . . ?
C42 C37 C38 C43 -177.2(3) . . . . ?
C10 C37 C38 C43 2.4(4) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C43 C38 C39 C40 178.0(3) . . . . ?
C38 C39 C40 O2 -179.3(4) . . . . ?
C38 C39 C40 C41 -1.2(6) . . . . ?
C52 O2 C40 C39 178.4(4) . . . . ?
C52 O2 C40 C41 0.3(6) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
O2 C40 C41 C42 179.1(4) . . . . ?
C38 C37 C42 C41 -0.1(5) . . . . ?
C10 C37 C42 C41 -179.7(3) . . . . ?
C40 C41 C42 C37 -0.5(5) . . . . ?
C39 C38 C43 C48 94.4(4) . . . . ?
C37 C38 C43 C48 -88.3(4) . . . . ?
C39 C38 C43 C44 -82.9(4) . . . . ?
C37 C38 C43 C44 94.4(4) . . . . ?
C48 C43 C44 C45 3.6(5) . . . . ?
C38 C43 C44 C45 -179.0(3) . . . . ?
C48 C43 C44 C49 -176.2(3) . . . . ?
C38 C43 C44 C49 1.2(4) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C49 C44 C45 C46 179.9(3) . . . . ?
C44 C45 C46 C47 -2.6(5) . . . . ?
C44 C45 C46 C50 178.4(4) . . . . ?
C45 C46 C47 C48 1.5(6) . . . . ?
C50 C46 C47 C48 -179.5(4) . . . . ?
C46 C47 C48 C43 2.1(6) . . . . ?
C46 C47 C48 C51 -175.2(4) . . . . ?
C44 C43 C48 C47 -4.6(5) . . . . ?
C38 C43 C48 C47 178.1(3) . . . . ?
C44 C43 C48 C51 172.5(3) . . . . ?
C38 C43 C48 C51 -4.8(5) . . . . ?
C16 C15 C53 C58 -79.0(3) . . . . ?
C14 C15 C53 C58 95.8(3) . . . . ?
C16 C15 C53 C54 103.2(3) . . . . ?
C14 C15 C53 C54 -81.9(4) . . . . ?
C58 C53 C54 C55 -0.5(4) . . . . ?
C15 C53 C54 C55 177.2(3) . . . . ?
C58 C53 C54 C59 -179.6(3) . . . . ?
C15 C53 C54 C59 -1.9(4) . . . . ?
C53 C54 C55 C56 -0.4(5) . . . . ?
C59 C54 C55 C56 178.8(3) . . . . ?
C68 O3 C56 C57 -9.4(6) . . . . ?
C68 O3 C56 C55 170.6(4) . . . . ?
C54 C55 C56 O3 -179.1(3) . . . . ?
C54 C55 C56 C57 0.9(5) . . . . ?
O3 C56 C57 C58 179.5(3) . . . . ?
C55 C56 C57 C58 -0.5(5) . . . . ?
C56 C57 C58 C53 -0.4(5) . . . . ?
C54 C53 C58 C57 0.9(4) . . . . ?
C15 C53 C58 C57 -176.9(3) . . . . ?
C55 C54 C59 C64 104.4(3) . . . . ?
C53 C54 C59 C64 -76.5(4) . . . . ?
C55 C54 C59 C60 -73.7(4) . . . . ?
C53 C54 C59 C60 105.5(3) . . . . ?
C64 C59 C60 C61 2.9(4) . . . . ?
C54 C59 C60 C61 -179.1(3) . . . . ?
C64 C59 C60 C65 -176.2(3) . . . . ?
C54 C59 C60 C65 1.9(4) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C65 C60 C61 C62 178.9(3) . . . . ?
C60 C61 C62 C63 -1.7(5) . . . . ?
C60 C61 C62 C66 178.8(3) . . . . ?
C61 C62 C63 C64 1.0(6) . . . . ?
C66 C62 C63 C64 -179.5(4) . . . . ?
C60 C59 C64 C63 -3.6(5) . . . . ?
C54 C59 C64 C63 178.4(3) . . . . ?
C60 C59 C64 C67 175.4(3) . . . . ?
C54 C59 C64 C67 -2.6(5) . . . . ?
C62 C63 C64 C59 1.7(5) . . . . ?
C62 C63 C64 C67 -177.4(4) . . . . ?
C19 C20 C69 C74 103.0(4) . . . . ?
C1 C20 C69 C74 -74.2(4) . . . . ?
C19 C20 C69 C70 -79.7(4) . . . . ?
C1 C20 C69 C70 103.1(4) . . . . ?
C74 C69 C70 C71 1.5(5) . . . . ?
C20 C69 C70 C71 -175.8(3) . . . . ?
C74 C69 C70 C75 -179.5(3) . . . . ?
C20 C69 C70 C75 3.2(5) . . . . ?
C69 C70 C71 C72 -0.3(6) . . . . ?
C75 C70 C71 C72 -179.3(4) . . . . ?
C70 C71 C72 O4 178.9(4) . . . . ?
C70 C71 C72 C73 -1.0(7) . . . . ?
C84 O4 C72 C71 178.4(5) . . . . ?
C84 O4 C72 C73 -1.7(7) . . . . ?
C71 C72 C73 C74 1.1(7) . . . . ?
O4 C72 C73 C74 -178.8(4) . . . . ?
C70 C69 C74 C73 -1.5(6) . . . . ?
C20 C69 C74 C73 175.8(4) . . . . ?
C72 C73 C74 C69 0.2(7) . . . . ?
C69 C70 C75 C80 -77.5(5) . . . . ?
C71 C70 C75 C80 101.5(4) . . . . ?
C69 C70 C75 C76 102.1(4) . . . . ?
C71 C70 C75 C76 -79.0(4) . . . . ?
C80 C75 C76 C77 -0.5(5) . . . . ?
C70 C75 C76 C77 179.9(3) . . . . ?
C80 C75 C76 C81 -177.9(4) . . . . ?
C70 C75 C76 C81 2.6(5) . . . . ?
C75 C76 C77 C78 1.5(6) . . . . ?
C81 C76 C77 C78 179.0(4) . . . . ?
C76 C77 C78 C79 -0.3(6) . . . . ?
C76 C77 C78 C82 178.3(4) . . . . ?
C77 C78 C79 C80 -1.9(6) . . . . ?
C82 C78 C79 C80 179.4(4) . . . . ?
C76 C75 C80 C79 -1.6(5) . . . . ?
C70 C75 C80 C79 177.9(3) . . . . ?
C76 C75 C80 C83 177.7(3) . . . . ?
C70 C75 C80 C83 -2.8(6) . . . . ?
C78 C79 C80 C75 2.9(6) . . . . ?
C78 C79 C80 C83 -176.4(4) . . . . ?
