#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051271.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_7051271
loop_
_publ_author_name
'Darling, Scott L.'
'Stulz, Eugen'
'Feeder, Neil'
'Bampos, Nick'
'Sanders, Jeremy K. M.'
_publ_section_title
;
 Phosphine-substituted porphyrins as supramolecular building blocks
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              261
_journal_paper_doi               10.1039/b000482k
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C83 H105 N4 O P Zn'
_chemical_formula_weight         1271.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.530(10)
_cell_angle_beta                 103.169(10)
_cell_angle_gamma                88.580(10)
_cell_formula_units_Z            2
_cell_length_a                   15.835(2)
_cell_length_b                   17.762(2)
_cell_length_c                   14.503(2)
_cell_measurement_temperature    180(2)
_cell_volume                     3631.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Rigaku R-Axis IIc'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1463
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17797
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.282
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1611P)²+0.1715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.3015
_reflns_number_gt                6713
_reflns_number_total             11350
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b000482k.txt
_cod_data_source_block           js9910
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3631.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57942(5) 0.13194(4) 0.21095(6) 0.0440(3) Uani 1 1 d . . .
P1 P 0.31611(14) -0.37375(13) 0.46091(17) 0.0601(6) Uani 1 1 d . . .
H100 H 0.352(4) -0.350(4) 0.564(6) 0.072 Uiso 1 1 d . . .
O1 O 0.5302(3) 0.2209(3) 0.3404(4) 0.0567(12) Uani 1 1 d . . .
C83 C 0.4777(7) 0.1938(6) 0.3894(8) 0.097(3) Uani 1 1 d . . .
H83A H 0.5048 0.1493 0.4064 0.145 Uiso 1 1 calc R . .
H83B H 0.4201 0.1736 0.3428 0.145 Uiso 1 1 calc R . .
H83C H 0.4719 0.2397 0.4531 0.145 Uiso 1 1 calc R . .
N1 N 0.6976(4) 0.2003(3) 0.2625(5) 0.0471(14) Uani 1 1 d . . .
N2 N 0.6281(3) 0.0572(3) 0.2873(4) 0.0436(13) Uani 1 1 d . . .
N3 N 0.4735(3) 0.0481(3) 0.1388(4) 0.0457(13) Uani 1 1 d . . .
N4 N 0.5408(4) 0.1925(3) 0.1151(5) 0.0478(14) Uani 1 1 d . . .
C1 C 0.7686(4) 0.1900(4) 0.3297(6) 0.0512(17) Uani 1 1 d . . .
C2 C 0.7723(4) 0.1322(4) 0.3722(6) 0.0519(17) Uani 1 1 d . . .
H2 H 0.8253 0.1341 0.4200 0.062 Uiso 1 1 calc R . .
C3 C 0.7085(4) 0.0712(4) 0.3543(5) 0.0461(16) Uani 1 1 d . . .
C4 C 0.7191(4) 0.0135(4) 0.4015(6) 0.0493(17) Uani 1 1 d . . .
C5 C 0.6437(4) -0.0340(4) 0.3656(5) 0.0464(16) Uani 1 1 d . . .
C6 C 0.5855(4) -0.0068(3) 0.2946(5) 0.0419(15) Uani 1 1 d . . .
C7 C 0.4995(4) -0.0386(3) 0.2384(5) 0.0399(14) Uani 1 1 d . . .
C8 C 0.4486(4) -0.0162(3) 0.1608(5) 0.0433(15) Uani 1 1 d . . .
C9 C 0.3651(4) -0.0548(3) 0.0913(5) 0.0464(16) Uani 1 1 d . . .
C10 C 0.3412(4) -0.0146(4) 0.0274(6) 0.0518(17) Uani 1 1 d . . .
C11 C 0.4090(4) 0.0501(4) 0.0582(5) 0.0501(17) Uani 1 1 d . . .
C12 C 0.4051(5) 0.1083(4) 0.0172(6) 0.0513(17) Uani 1 1 d . . .
H12 H 0.3555 0.1020 -0.0370 0.062 Uiso 1 1 calc R . .
C13 C 0.4626(5) 0.1742(4) 0.0435(5) 0.0487(16) Uani 1 1 d . . .
C14 C 0.4478(5) 0.2370(4) 0.0021(5) 0.0545(18) Uani 1 1 d . . .
C15 C 0.5189(5) 0.2918(4) 0.0474(6) 0.060(2) Uani 1 1 d . . .
C16 C 0.5798(5) 0.2623(4) 0.1164(6) 0.0526(18) Uani 1 1 d . I .
C17 C 0.6638(5) 0.2955(4) 0.1749(6) 0.0537(18) Uani 1 1 d . . .
C18 C 0.7211(5) 0.2640(4) 0.2403(6) 0.0517(18) Uani 1 1 d . I .
C19 C 0.8112(5) 0.2935(4) 0.2949(6) 0.0577(19) Uani 1 1 d . . .
C20 C 0.8394(4) 0.2475(4) 0.3509(6) 0.0546(19) Uani 1 1 d . H .
C21 C 0.6314(5) -0.1044(4) 0.3974(6) 0.061(2) Uani 1 1 d . . .
H21A H 0.5727 -0.1312 0.3636 0.091 Uiso 1 1 calc R . .
H21B H 0.6395 -0.0826 0.4728 0.091 Uiso 1 1 calc R . .
H21C H 0.6743 -0.1446 0.3764 0.091 Uiso 1 1 calc R . .
C22 C 0.3110(5) -0.1270(4) 0.0832(7) 0.063(2) Uani 1 1 d . . .
H22A H 0.3398 -0.1463 0.1362 0.095 Uiso 1 1 calc R . .
H22B H 0.3049 -0.1716 0.0144 0.095 Uiso 1 1 calc R . .
H22C H 0.2534 -0.1099 0.0936 0.095 Uiso 1 1 calc R . .
C23 C 0.5291(6) 0.3651(4) 0.0230(6) 0.065(2) Uani 1 1 d . . .
H23A H 0.5849 0.3959 0.0643 0.098 Uiso 1 1 calc R . .
H23B H 0.4816 0.4007 0.0395 0.098 Uiso 1 1 calc R . .
H23C H 0.5275 0.3465 -0.0508 0.098 Uiso 1 1 calc R . .
C24 C 0.8698(5) 0.3574(5) 0.2904(7) 0.070(2) Uani 1 1 d . I .
H24A H 0.8367 0.3827 0.2458 0.105 Uiso 1 1 calc R . .
H24B H 0.9187 0.3310 0.2621 0.105 Uiso 1 1 calc R . .
H24C H 0.8920 0.3999 0.3603 0.105 Uiso 1 1 calc R . .
C25 C 0.8002(5) 0.0114(4) 0.4790(6) 0.0621(10) Uiso 1 1 d D B .
H25A H 0.8203 0.0686 0.5290 0.075 Uiso 1 1 calc R . .
H25B H 0.7852 -0.0188 0.5181 0.075 Uiso 1 1 calc R . .
C26 C 0.8720(5) -0.0271(4) 0.4329(7) 0.0825(13) Uiso 1 1 d D . .
H26A H 0.9224 -0.0233 0.4898 0.099 Uiso 1 1 calc R A 1
H26B H 0.8890 0.0056 0.3977 0.099 Uiso 1 1 calc R A 1
C27 C 0.8559(5) -0.1143(4) 0.3579(7) 0.0856(14) Uiso 0.55 1 d PD B 1
H27A H 0.8132 -0.1188 0.2939 0.103 Uiso 0.55 1 calc PR B 1
H27B H 0.8319 -0.1477 0.3880 0.103 Uiso 0.55 1 calc PR B 1
C28 C 0.9441(9) -0.1461(9) 0.3323(15) 0.0967(18) Uiso 0.45 1 d PD B 1
H28A H 0.9726 -0.1071 0.3136 0.116 Uiso 0.45 1 calc PR B 1
H28B H 0.9833 -0.1499 0.3939 0.116 Uiso 0.45 1 calc PR B 1
C29 C 0.9279(10) -0.2291(8) 0.2442(13) 0.112(2) Uiso 0.55 1 d PD B 1
H29A H 0.9075 -0.2690 0.2678 0.134 Uiso 0.55 1 calc PR B 1
H29B H 0.8805 -0.2265 0.1880 0.134 Uiso 0.55 1 calc PR B 1
C30 C 1.0048(12) -0.2606(10) 0.2010(15) 0.115(3) Uiso 0.55 1 d PD B 1
H30A H 0.9882 -0.3144 0.1431 0.172 Uiso 0.55 1 calc PR B 1
H30B H 1.0513 -0.2661 0.2550 0.172 Uiso 0.55 1 calc PR B 1
H30C H 1.0253 -0.2219 0.1766 0.172 Uiso 0.55 1 calc PR B 1
C27' C 0.8559(5) -0.1143(4) 0.3579(7) 0.0856(14) Uiso 0.45 1 d PD B 2
H27C H 0.7975 -0.1204 0.3115 0.103 Uiso 0.45 1 calc PR B 2
H27D H 0.8532 -0.1483 0.3972 0.103 Uiso 0.45 1 calc PR B 2
C28' C 0.9184(8) -0.1504(9) 0.2911(10) 0.0967(18) Uiso 0.55 1 d PD B 2
H28C H 0.8897 -0.2010 0.2317 0.116 Uiso 0.55 1 calc PR B 2
H28D H 0.9317 -0.1107 0.2630 0.116 Uiso 0.55 1 calc PR B 2
C29' C 1.0017(10) -0.1712(15) 0.3442(14) 0.112(2) Uiso 0.45 1 d PD B 2
H29C H 0.9886 -0.2055 0.3795 0.134 Uiso 0.45 1 calc PR B 2
H29D H 1.0342 -0.1197 0.3979 0.134 Uiso 0.45 1 calc PR B 2
C30' C 1.0586(12) -0.2165(15) 0.2726(19) 0.115(3) Uiso 0.45 1 d PD B 2
H30D H 1.1122 -0.2280 0.3124 0.172 Uiso 0.45 1 calc PR B 2
H30E H 1.0729 -0.1826 0.2382 0.172 Uiso 0.45 1 calc PR B 2
H30F H 1.0276 -0.2685 0.2203 0.172 Uiso 0.45 1 calc PR B 2
C31 C 0.2613(4) -0.0290(5) -0.0581(6) 0.0621(10) Uiso 1 1 d D . .
H31A H 0.2388 -0.0872 -0.0855 0.075 Uiso 1 1 calc R . .
H31B H 0.2778 -0.0200 -0.1150 0.075 Uiso 1 1 calc R . .
C32 C 0.1891(5) 0.0260(5) -0.0252(6) 0.0825(13) Uiso 1 1 d D D .
H32A H 0.1680 0.0130 0.0263 0.099 Uiso 1 1 calc R . .
H32B H 0.2128 0.0842 0.0085 0.099 Uiso 1 1 calc R . .
C33 C 0.1133(4) 0.0157(5) -0.1158(6) 0.0856(14) Uiso 1 1 d D . .
H33A H 0.1365 0.0146 -0.1741 0.103 Uiso 1 1 calc R C 1
H33B H 0.0813 -0.0383 -0.1384 0.103 Uiso 1 1 calc R C 1
C34 C 0.0513(5) 0.0805(6) -0.0938(7) 0.0967(18) Uiso 0.70 1 d PD D 1
H34A H 0.0830 0.1329 -0.0791 0.116 Uiso 0.70 1 calc PR D 1
H34B H 0.0057 0.0676 -0.1584 0.116 Uiso 0.70 1 calc PR D 1
C35 C 0.0079(9) 0.0955(9) -0.0115(11) 0.112(2) Uiso 0.70 1 d PD D 1
H35A H 0.0527 0.1108 0.0542 0.134 Uiso 0.70 1 calc PR D 1
H35B H -0.0233 0.0432 -0.0246 0.134 Uiso 0.70 1 calc PR D 1
C36 C -0.0562(9) 0.1611(9) 0.0033(13) 0.115(3) Uiso 0.70 1 d PD D 1
H36A H -0.0833 0.1645 0.0591 0.172 Uiso 0.70 1 calc PR D 1
H36B H -0.1011 0.1472 -0.0610 0.172 Uiso 0.70 1 calc PR D 1
H36C H -0.0257 0.2143 0.0216 0.172 Uiso 0.70 1 calc PR D 1
C34' C 0.0513(5) 0.0805(6) -0.0938(7) 0.0967(18) Uiso 0.30 1 d PD D 2
H34C H 0.0724 0.1261 -0.1076 0.116 Uiso 0.30 1 calc PR D 2
H34D H 0.0531 0.1024 -0.0190 0.116 Uiso 0.30 1 calc PR D 2
C35' C -0.0409(8) 0.0571(13) -0.152(2) 0.112(2) Uiso 0.30 1 d PD D 2
H35C H -0.0637 0.0123 -0.1379 0.134 Uiso 0.30 1 calc PR D 2
H35D H -0.0442 0.0359 -0.2270 0.134 Uiso 0.30 1 calc PR D 2
C36' C -0.0975(12) 0.1294(17) -0.122(3) 0.115(3) Uiso 0.30 1 d PD D 2
H36D H -0.1579 0.1111 -0.1608 0.172 Uiso 0.30 1 calc PR D 2
H36E H -0.0767 0.1730 -0.1384 0.172 Uiso 0.30 1 calc PR D 2
H36F H -0.0943 0.1506 -0.0476 0.172 Uiso 0.30 1 calc PR D 2
C37 C 0.3669(5) 0.2402(5) -0.0734(6) 0.0621(10) Uiso 1 1 d . . .
H37A H 0.3386 0.1838 -0.1130 0.075 Uiso 1 1 calc R . .
H37B H 0.3836 0.2587 -0.1232 0.075 Uiso 1 1 calc R . .
C38 C 0.3004(6) 0.2971(6) -0.0241(8) 0.0825(13) Uiso 1 1 d . . .
H38A H 0.3288 0.3534 0.0166 0.099 Uiso 1 1 calc R . .
H38B H 0.2523 0.2994 -0.0798 0.099 Uiso 1 1 calc R . .
C39 C 0.2631(6) 0.2703(6) 0.0455(8) 0.0856(14) Uiso 1 1 d . F .
H39A H 0.3112 0.2676 0.1010 0.103 Uiso 1 1 calc R . .
H39B H 0.2343 0.2142 0.0047 0.103 Uiso 1 1 calc R . .
C40 C 0.1970(6) 0.3279(6) 0.0952(8) 0.0967(18) Uiso 1 1 d D . .
H40A H 0.2253 0.3843 0.1350 0.116 Uiso 1 1 calc R E 1
H40B H 0.1481 0.3296 0.0399 0.116 Uiso 1 1 calc R E 1
C41 C 0.1619(7) 0.3006(7) 0.1665(9) 0.112(2) Uiso 0.50 1 d PD F 1
H41A H 0.1327 0.2446 0.1258 0.134 Uiso 0.50 1 calc PR F 1
H41B H 0.2114 0.2970 0.2200 0.134 Uiso 0.50 1 calc PR F 1
C42 C 0.1000(13) 0.3550(12) 0.2185(16) 0.115(3) Uiso 0.50 1 d PD F 1
H42A H 0.0809 0.3334 0.2635 0.172 Uiso 0.50 1 calc PR F 1
H42B H 0.0495 0.3573 0.1664 0.172 Uiso 0.50 1 calc PR F 1
H42C H 0.1284 0.4104 0.2602 0.172 Uiso 0.50 1 calc PR F 1
C41' C 0.1619(7) 0.3006(7) 0.1665(9) 0.112(2) Uiso 0.50 1 d PD F 2
H41C H 0.1038 0.3216 0.1711 0.134 Uiso 0.50 1 calc PR F 2
H41D H 0.1547 0.2397 0.1366 0.134 Uiso 0.50 1 calc PR F 2
C42' C 0.2206(13) 0.3308(14) 0.2740(10) 0.115(3) Uiso 0.50 1 d PD F 2
H42D H 0.1954 0.3114 0.3170 0.172 Uiso 0.50 1 calc PR F 2
H42E H 0.2267 0.3911 0.3048 0.172 Uiso 0.50 1 calc PR F 2
H42F H 0.2780 0.3094 0.2701 0.172 Uiso 0.50 1 calc PR F 2
C43 C 0.9281(4) 0.2531(4) 0.4205(6) 0.0621(10) Uiso 1 1 d D . .
H43A H 0.9562 0.3089 0.4434 0.075 Uiso 1 1 calc R G 1
H43B H 0.9203 0.2468 0.4829 0.075 Uiso 1 1 calc R G 1
C44 C 0.9873(5) 0.1919(5) 0.3731(7) 0.0825(13) Uiso 0.50 1 d PD H 1
H44A H 0.9802 0.1855 0.3007 0.099 Uiso 0.50 1 calc PR H 1
H44B H 0.9689 0.1381 0.3708 0.099 Uiso 0.50 1 calc PR H 1
C45 C 1.0806(6) 0.2110(9) 0.4256(11) 0.0856(14) Uiso 0.50 1 d PD H 1
H45A H 1.1004 0.2619 0.4218 0.103 Uiso 0.50 1 calc PR H 1
H45B H 1.0871 0.2227 0.4997 0.103 Uiso 0.50 1 calc PR H 1
C46 C 1.1388(9) 0.1461(11) 0.3840(14) 0.0967(18) Uiso 0.50 1 d PD H 1
H46A H 1.1051 0.0921 0.3531 0.116 Uiso 0.50 1 calc PR H 1
H46B H 1.1857 0.1464 0.4424 0.116 Uiso 0.50 1 calc PR H 1
C47 C 1.1795(13) 0.1538(12) 0.3046(16) 0.112(2) Uiso 0.50 1 d PD H 1
H47A H 1.2072 0.2101 0.3310 0.134 Uiso 0.50 1 calc PR H 1
H47B H 1.1340 0.1446 0.2409 0.134 Uiso 0.50 1 calc PR H 1
C48 C 1.2479(13) 0.0911(13) 0.2789(19) 0.115(3) Uiso 0.50 1 d PD H 1
H48A H 1.2716 0.0952 0.2242 0.172 Uiso 0.50 1 calc PR H 1
H48B H 1.2209 0.0355 0.2552 0.172 Uiso 0.50 1 calc PR H 1
H48C H 1.2949 0.1026 0.3409 0.172 Uiso 0.50 1 calc PR H 1
C44' C 0.9873(5) 0.1919(5) 0.3731(7) 0.0825(13) Uiso 0.50 1 d PD H 2
H44C H 1.0266 0.1826 0.4307 0.099 Uiso 0.50 1 calc PR H 2
H44D H 0.9508 0.1398 0.3301 0.099 Uiso 0.50 1 calc PR H 2
C45' C 1.0409(9) 0.2007(9) 0.3116(12) 0.0856(14) Uiso 0.50 1 d PD H 2
H45C H 1.0787 0.2522 0.3527 0.103 Uiso 0.50 1 calc PR H 2
H45D H 1.0030 0.2073 0.2512 0.103 Uiso 0.50 1 calc PR H 2
C46' C 1.0984(8) 0.1314(10) 0.2718(11) 0.0967(18) Uiso 0.50 1 d PD H 2
H46C H 1.0649 0.0784 0.2502 0.116 Uiso 0.50 1 calc PR H 2
H46D H 1.1127 0.1326 0.2094 0.116 Uiso 0.50 1 calc PR H 2
C47' C 1.1812(11) 0.1337(12) 0.3469(14) 0.112(2) Uiso 0.50 1 d PD H 2
H47C H 1.1677 0.1290 0.4078 0.134 Uiso 0.50 1 calc PR H 2
H47D H 1.2144 0.1873 0.3711 0.134 Uiso 0.50 1 calc PR H 2
C48' C 1.2371(12) 0.0642(13) 0.2987(19) 0.115(3) Uiso 0.50 1 d PD H 2
H48D H 1.2902 0.0670 0.3506 0.172 Uiso 0.50 1 calc PR H 2
H48E H 1.2525 0.0699 0.2400 0.172 Uiso 0.50 1 calc PR H 2
H48F H 1.2044 0.0110 0.2746 0.172 Uiso 0.50 1 calc PR H 2
C49 C 0.6885(4) 0.3716(4) 0.1653(6) 0.0447(8) Uiso 0.65 1 d PG I 1
C50 C 0.6772(4) 0.4488(4) 0.2373(5) 0.0447(8) Uiso 0.65 1 d PG I 1
H50 H 0.6490 0.4533 0.2904 0.054 Uiso 0.65 1 calc PR I 1
C51 C 0.7069(4) 0.5194(3) 0.2316(5) 0.0447(8) Uiso 0.65 1 d PG I 1
C52 C 0.7481(4) 0.5129(3) 0.1540(6) 0.0447(8) Uiso 0.65 1 d PG I 1
H52 H 0.7684 0.5611 0.1501 0.054 Uiso 0.65 1 calc PR I 1
C53 C 0.7594(4) 0.4357(4) 0.0820(5) 0.0447(8) Uiso 0.65 1 d PG I 1
C54 C 0.7297(5) 0.3651(3) 0.0877(5) 0.0447(8) Uiso 0.65 1 d PG I 1
H54 H 0.7375 0.3123 0.0385 0.054 Uiso 0.65 1 calc PR I 1
C55 C 0.6920(5) 0.6066(6) 0.3110(7) 0.0447(8) Uiso 0.65 1 d PD I 1
C56 C 0.7492(8) 0.6746(8) 0.3072(11) 0.0875(16) Uiso 0.65 1 d PD I 1
H56A H 0.8107 0.6651 0.3261 0.131 Uiso 0.65 1 calc PR I 1
H56B H 0.7380 0.7286 0.3561 0.131 Uiso 0.65 1 calc PR I 1
H56C H 0.7348 0.6731 0.2371 0.131 Uiso 0.65 1 calc PR I 1
C57 C 0.5977(6) 0.6199(9) 0.2840(11) 0.0875(16) Uiso 0.65 1 d PD I 1
H57A H 0.5868 0.6746 0.3315 0.131 Uiso 0.65 1 calc PR I 1
H57B H 0.5631 0.5778 0.2901 0.131 Uiso 0.65 1 calc PR I 1
H57C H 0.5813 0.6160 0.2128 0.131 Uiso 0.65 1 calc PR I 1
C58 C 0.7212(8) 0.6091(9) 0.4212(9) 0.0875(16) Uiso 0.65 1 d PD I 1
H58A H 0.7832 0.5998 0.4356 0.131 Uiso 0.65 1 calc PR I 1
H58B H 0.6875 0.5661 0.4264 0.131 Uiso 0.65 1 calc PR I 1
H58C H 0.7116 0.6631 0.4715 0.131 Uiso 0.65 1 calc PR I 1
C59 C 0.8011(5) 0.4285(5) -0.0105(7) 0.0447(8) Uiso 0.65 1 d PD I 1
C60 C 0.7365(7) 0.4591(8) -0.0816(10) 0.0875(16) Uiso 0.65 1 d PD I 1
H60A H 0.6820 0.4241 -0.1095 0.131 Uiso 0.65 1 calc PR I 1
H60B H 0.7611 0.4567 -0.1388 0.131 Uiso 0.65 1 calc PR I 1
H60C H 0.7249 0.5161 -0.0421 0.131 Uiso 0.65 1 calc PR I 1
C61 C 0.8871(7) 0.4826(7) 0.0304(11) 0.0875(16) Uiso 0.65 1 d PD I 1
H61A H 0.9290 0.4630 0.0755 0.131 Uiso 0.65 1 calc PR I 1
H61B H 0.8765 0.5398 0.0699 0.131 Uiso 0.65 1 calc PR I 1
H61C H 0.9104 0.4792 -0.0280 0.131 Uiso 0.65 1 calc PR I 1
C62 C 0.8189(8) 0.3390(6) -0.0757(11) 0.0875(16) Uiso 0.65 1 d PD I 1
H62A H 0.7645 0.3039 -0.1028 0.131 Uiso 0.65 1 calc PR I 1
H62B H 0.8613 0.3187 -0.0320 0.131 Uiso 0.65 1 calc PR I 1
H62C H 0.8420 0.3378 -0.1334 0.131 Uiso 0.65 1 calc PR I 1
C49' C 0.7126(9) 0.3707(7) 0.1786(11) 0.0447(8) Uiso 0.35 1 d PG I 2
C50' C 0.7049(8) 0.4485(8) 0.2518(9) 0.0447(8) Uiso 0.35 1 d PG I 2
H50' H 0.6766 0.4542 0.3052 0.054 Uiso 0.35 1 calc PR I 2
C51' C 0.7386(8) 0.5181(6) 0.2470(9) 0.0447(8) Uiso 0.35 1 d PG I 2
C52' C 0.7799(8) 0.5097(7) 0.1689(11) 0.0447(8) Uiso 0.35 1 d PG I 2
H52' H 0.8030 0.5572 0.1656 0.054 Uiso 0.35 1 calc PR I 2
C53' C 0.7876(8) 0.4319(8) 0.0957(9) 0.0447(8) Uiso 0.35 1 d PG I 2
C54' C 0.7539(9) 0.3624(6) 0.1005(10) 0.0447(8) Uiso 0.35 1 d PG I 2
H54' H 0.7592 0.3092 0.0505 0.054 Uiso 0.35 1 calc PR I 2
C55' C 0.7257(9) 0.6073(10) 0.3295(12) 0.0447(8) Uiso 0.35 1 d PD I 2
C56' C 0.6799(14) 0.6581(15) 0.2703(18) 0.0875(16) Uiso 0.35 1 d PD I 2
H56D H 0.6213 0.6325 0.2316 0.131 Uiso 0.35 1 calc PR I 2
H56E H 0.7134 0.6597 0.2220 0.131 Uiso 0.35 1 calc PR I 2
H56F H 0.6757 0.7143 0.3196 0.131 Uiso 0.35 1 calc PR I 2
C57' C 0.6682(13) 0.6018(16) 0.3998(18) 0.0875(16) Uiso 0.35 1 d PD I 2
H57D H 0.6089 0.5812 0.3583 0.131 Uiso 0.35 1 calc PR I 2
H57E H 0.6670 0.6566 0.4541 0.131 Uiso 0.35 1 calc PR I 2
H57F H 0.6921 0.5641 0.4317 0.131 Uiso 0.35 1 calc PR I 2
C58' C 0.8154(10) 0.6464(15) 0.3928(18) 0.0875(16) Uiso 0.35 1 d PD I 2
H58D H 0.8427 0.6136 0.4306 0.131 Uiso 0.35 1 calc PR I 2
H58E H 0.8105 0.7024 0.4421 0.131 Uiso 0.35 1 calc PR I 2
H58F H 0.8510 0.6485 0.3466 0.131 Uiso 0.35 1 calc PR I 2
C59' C 0.8347(9) 0.4246(8) 0.0097(12) 0.0447(8) Uiso 0.35 1 d PD I 2
C60' C 0.9196(12) 0.3871(13) 0.0347(19) 0.0875(16) Uiso 0.35 1 d PD I 2
H60D H 0.9072 0.3331 0.0340 0.131 Uiso 0.35 1 calc PR I 2
H60E H 0.9539 0.4234 0.1033 0.131 Uiso 0.35 1 calc PR I 2
H60F H 0.9526 0.3807 -0.0173 0.131 Uiso 0.35 1 calc PR I 2
C61' C 0.8519(15) 0.5092(9) 0.011(2) 0.0875(16) Uiso 0.35 1 d PD I 2
H61D H 0.7965 0.5313 -0.0083 0.131 Uiso 0.35 1 calc PR I 2
H61E H 0.8866 0.5040 -0.0394 0.131 Uiso 0.35 1 calc PR I 2
H61F H 0.8838 0.5466 0.0800 0.131 Uiso 0.35 1 calc PR I 2
C62' C 0.7775(13) 0.3675(12) -0.0941(16) 0.0875(16) Uiso 0.35 1 d PD I 2
H62D H 0.7235 0.3931 -0.1090 0.131 Uiso 0.35 1 calc PR I 2
H62E H 0.7638 0.3150 -0.0914 0.131 Uiso 0.35 1 calc PR I 2
H62F H 0.8084 0.3576 -0.1488 0.131 Uiso 0.35 1 calc PR I 2
C63 C 0.4580(4) -0.0977(4) 0.2673(5) 0.0456(16) Uani 1 1 d . . .
C64 C 0.4182(5) -0.0677(4) 0.3494(6) 0.059(2) Uani 1 1 d . . .
H64 H 0.4145 -0.0101 0.3834 0.071 Uiso 1 1 calc R . .
C65 C 0.3837(5) -0.1207(4) 0.3828(7) 0.071(2) Uani 1 1 d . . .
H65 H 0.3578 -0.0989 0.4403 0.085 Uiso 1 1 calc R . .
C66 C 0.3867(4) -0.2052(4) 0.3331(6) 0.0544(18) Uani 1 1 d . J .
C67 C 0.4257(4) -0.2355(4) 0.2494(6) 0.0526(18) Uani 1 1 d . . .
H67 H 0.4277 -0.2933 0.2138 0.063 Uiso 1 1 calc R . .
C68 C 0.4613(4) -0.1830(4) 0.2181(6) 0.0520(18) Uani 1 1 d . . .
H68 H 0.4887 -0.2049 0.1620 0.062 Uiso 1 1 calc R . .
C69 C 0.3564(5) -0.2606(4) 0.3704(6) 0.0550(18) Uani 1 1 d . . .
C70 C 0.3326(5) -0.3091(4) 0.3999(6) 0.0592(19) Uani 1 1 d . J .
C71 C 0.1475(5) -0.3929(5) 0.3320(7) 0.075(2) Uani 1 1 d . . .
H71 H 0.1696 -0.3628 0.3002 0.090 Uiso 1 1 calc R J .
C72 C 0.0599(6) -0.4229(6) 0.2981(8) 0.094(3) Uani 1 1 d . J .
H72 H 0.0232 -0.4118 0.2440 0.113 Uiso 1 1 calc R . .
C73 C 0.0268(7) -0.4666(6) 0.3399(10) 0.101(3) Uani 1 1 d . . .
H73 H -0.0327 -0.4865 0.3161 0.121 Uiso 1 1 calc R J .
C74 C 0.0803(7) -0.4821(6) 0.4176(9) 0.093(3) Uani 1 1 d . J .
H74 H 0.0581 -0.5148 0.4462 0.112 Uiso 1 1 calc R . .
C75 C 0.1668(5) -0.4508(5) 0.4557(7) 0.068(2) Uani 1 1 d . . .
H75 H 0.2019 -0.4596 0.5125 0.082 Uiso 1 1 calc R J .
C76 C 0.2016(5) -0.4074(4) 0.4119(6) 0.0527(17) Uani 1 1 d . J .
C77 C 0.3586(4) -0.4749(3) 0.3769(5) 0.0651(11) Uiso 0.50 1 d PG J 1
C78 C 0.3448(4) -0.5461(4) 0.3912(6) 0.0651(11) Uiso 0.50 1 d PG J 1
H78 H 0.3093 -0.5460 0.4359 0.078 Uiso 0.50 1 calc PR J 1
C79 C 0.3829(5) -0.6173(3) 0.3400(6) 0.0651(11) Uiso 0.50 1 d PG J 1
H79 H 0.3735 -0.6659 0.3498 0.078 Uiso 0.50 1 calc PR J 1
C80 C 0.4348(5) -0.6174(3) 0.2745(5) 0.0651(11) Uiso 0.50 1 d PG J 1
H80 H 0.4609 -0.6661 0.2396 0.078 Uiso 0.50 1 calc PR J 1
C81 C 0.4486(4) -0.5462(4) 0.2602(5) 0.0651(11) Uiso 0.50 1 d PG J 1
H81 H 0.4841 -0.5463 0.2155 0.078 Uiso 0.50 1 calc PR J 1
C82 C 0.4105(5) -0.4750(3) 0.3114(5) 0.0651(11) Uiso 0.50 1 d PG J 1
H82 H 0.4200 -0.4264 0.3016 0.078 Uiso 0.50 1 calc PR J 1
C77' C 0.3736(5) -0.4586(3) 0.4014(5) 0.0651(11) Uiso 0.50 1 d PG J 2
C78' C 0.4123(5) -0.4995(4) 0.4614(4) 0.0651(11) Uiso 0.50 1 d PG J 2
H78' H 0.4105 -0.4795 0.5322 0.078 Uiso 0.50 1 calc PR J 2
C79' C 0.4541(5) -0.5703(4) 0.4176(5) 0.0651(11) Uiso 0.50 1 d PG J 2
H79' H 0.4808 -0.5986 0.4588 0.078 Uiso 0.50 1 calc PR J 2
C80' C 0.4572(4) -0.6002(3) 0.3139(5) 0.0651(11) Uiso 0.50 1 d PG J 2
H80' H 0.4858 -0.6486 0.2846 0.078 Uiso 0.50 1 calc PR J 2
C81' C 0.4184(4) -0.5592(3) 0.2539(4) 0.0651(11) Uiso 0.50 1 d PG J 2
H81' H 0.4203 -0.5792 0.1831 0.078 Uiso 0.50 1 calc PR J 2
C82' C 0.3767(4) -0.4884(4) 0.2976(5) 0.0651(11) Uiso 0.50 1 d PG J 2
H82' H 0.3499 -0.4601 0.2564 0.078 Uiso 0.50 1 calc PR J 2
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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
N3 Zn1 N4 92.7(2) . . ?
N3 Zn1 N1 168.8(2) . . ?
N4 Zn1 N1 87.3(2) . . ?
N3 Zn1 N2 86.5(2) . . ?
N4 Zn1 N2 170.0(2) . . ?
N1 Zn1 N2 91.6(2) . . ?
N3 Zn1 O1 99.41(19) . . ?
N4 Zn1 O1 94.98(19) . . ?
N1 Zn1 O1 91.73(19) . . ?
N2 Zn1 O1 95.02(19) . . ?
C77' P1 C70 101.4(3) . . ?
C77' P1 C76 106.9(3) . . ?
C70 P1 C76 104.4(3) . . ?
C77' P1 C77 10.78(5) . . ?
C70 P1 C77 101.3(3) . . ?
C76 P1 C77 96.7(3) . . ?
C77' P1 H100 104(3) . . ?
C70 P1 H100 120(3) . . ?
C76 P1 H100 119(3) . . ?
C77 P1 H100 112(3) . . ?
C83 O1 Zn1 120.8(5) . . ?
O1 C83 H83A 109.5 . . ?
O1 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O1 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C1 N1 C18 106.6(5) . . ?
C1 N1 Zn1 124.6(4) . . ?
C18 N1 Zn1 128.8(5) . . ?
C3 N2 C6 106.1(5) . . ?
C3 N2 Zn1 124.3(4) . . ?
C6 N2 Zn1 129.0(4) . . ?
C11 N3 C8 106.7(5) . . ?
C11 N3 Zn1 123.3(4) . . ?
C8 N3 Zn1 129.9(5) . . ?
C13 N4 C16 107.2(5) . . ?
C13 N4 Zn1 123.3(4) . . ?
C16 N4 Zn1 129.1(5) . . ?
N1 C1 C2 125.3(6) . . ?
N1 C1 C20 110.7(6) . . ?
C2 C1 C20 123.9(7) . . ?
C1 C2 C3 128.8(7) . . ?
C1 C2 H2 115.6 . . ?
C3 C2 H2 115.6 . . ?
N2 C3 C2 124.9(6) . . ?
N2 C3 C4 110.5(5) . . ?
C2 C3 C4 124.6(6) . . ?
C5 C4 C3 106.9(6) . . ?
C5 C4 C25 128.9(6) . . ?
C3 C4 C25 124.2(6) . . ?
C4 C5 C6 107.8(5) . . ?
C4 C5 C21 121.8(6) . . ?
C6 C5 C21 130.4(6) . . ?
N2 C6 C7 123.6(6) . . ?
N2 C6 C5 108.8(5) . . ?
C7 C6 C5 127.7(5) . . ?
C8 C7 C6 125.5(5) . . ?
C8 C7 C63 117.5(5) . . ?
C6 C7 C63 116.9(6) . . ?
N3 C8 C7 123.5(5) . . ?
N3 C8 C9 109.0(6) . . ?
C7 C8 C9 127.5(5) . . ?
C10 C9 C8 107.4(5) . . ?
C10 C9 C22 122.8(6) . . ?
C8 C9 C22 129.8(6) . . ?
C9 C10 C11 106.8(6) . . ?
C9 C10 C31 129.7(6) . . ?
C11 C10 C31 123.5(6) . . ?
N3 C11 C12 125.6(6) . . ?
N3 C11 C10 110.1(6) . . ?
C12 C11 C10 124.2(7) . . ?
C13 C12 C11 129.4(7) . . ?
C13 C12 H12 115.3 . . ?
C11 C12 H12 115.3 . . ?
C12 C13 N4 125.4(6) . . ?
C12 C13 C14 124.8(7) . . ?
N4 C13 C14 109.8(6) . . ?
C15 C14 C13 107.2(6) . . ?
C15 C14 C37 127.9(6) . . ?
C13 C14 C37 124.9(7) . . ?
C14 C15 C16 107.1(6) . . ?
C14 C15 C23 123.3(7) . . ?
C16 C15 C23 129.6(7) . . ?
N4 C16 C17 123.3(6) . . ?
N4 C16 C15 108.5(6) . . ?
C17 C16 C15 128.2(6) . . ?
C16 C17 C18 126.2(6) . . ?
C16 C17 C49 112.4(6) . . ?
C18 C17 C49 121.4(6) . . ?
C16 C17 C49' 126.6(8) . . ?
C18 C17 C49' 107.1(8) . . ?
C49 C17 C49' 14.6(6) . . ?
N1 C18 C17 123.9(6) . . ?
N1 C18 C19 109.2(6) . . ?
C17 C18 C19 127.0(6) . . ?
C20 C19 C18 106.7(5) . . ?
C20 C19 C24 123.0(7) . . ?
C18 C19 C24 130.2(7) . . ?
C19 C20 C1 106.8(6) . . ?
C19 C20 C43 128.0(6) . . ?
C1 C20 C43 125.2(6) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C4 114.4(6) . . ?
C26 C25 H25A 108.7 . . ?
C4 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C4 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 117.1(6) . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
C27 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C28 108.2(6) . . ?
C26 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C27 109.6(9) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 114.9(10) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29' C28' H28C 108.5 . . ?
C29' C28' H28D 108.6 . . ?
H28C C28' H28D 107.5 . . ?
C28' C29' C30' 113.7(10) . . ?
C28' C29' H29C 108.8 . . ?
C30' C29' H29C 108.9 . . ?
C28' C29' H29D 108.8 . . ?
C30' C29' H29D 108.8 . . ?
H29C C29' H29D 107.7 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.4 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C10 C31 C32 114.0(6) . . ?
C10 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C10 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 112.4(6) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 114.7(6) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34A 107.3 . . ?
C33 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
C33 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C34 C35 C36 116.5(9) . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36' C35' H35C 109.2 . . ?
C36' C35' H35D 109.2 . . ?
H35C C35' H35D 107.9 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C14 C37 C38 114.7(7) . . ?
C14 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C14 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C39 C38 C37 113.7(7) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 113.4(8) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 112.4(8) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 114.6(9) . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44 C43 C20 115.2(6) . . ?
C44 C43 H43A 108.5 . . ?
C20 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C20 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 115.9(7) . . ?
C43 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
C45 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 C44 115.8(9) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 115.5(9) . . ?
C45 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
C46 C47 C48 110.7(9) . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46' C45' H45C 108.1 . . ?
C46' C45' H45D 108.1 . . ?
H45C C45' H45D 107.3 . . ?
C47' C46' C45' 115.3(9) . . ?
C47' C46' H46C 108.4 . . ?
C45' C46' H46C 108.4 . . ?
C47' C46' H46D 108.5 . . ?
C45' C46' H46D 108.5 . . ?
H46C C46' H46D 107.5 . . ?
C46' C47' C48' 111.8(10) . . ?
C46' C47' H47C 109.3 . . ?
C48' C47' H47C 109.3 . . ?
C46' C47' H47D 109.2 . . ?
C48' C47' H47D 109.3 . . ?
H47C C47' H47D 107.9 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C17 120.9(5) . . ?
C54 C49 C17 118.9(5) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C55 120.1(5) . . ?
C52 C51 C55 119.9(5) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C59 119.8(5) . . ?
C54 C53 C59 120.1(5) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C57 C55 C58 112.0(7) . . ?
C57 C55 C56 110.9(7) . . ?
C58 C55 C56 106.8(7) . . ?
C57 C55 C51 107.7(8) . . ?
C58 C55 C51 108.6(8) . . ?
C56 C55 C51 110.7(8) . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.4 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 108.9(7) . . ?
C60 C59 C62 108.1(7) . . ?
C61 C59 C62 108.5(7) . . ?
C60 C59 C53 107.6(8) . . ?
C61 C59 C53 110.7(8) . . ?
C62 C59 C53 112.9(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C50' C49' C54' 120.0 . . ?
C50' C49' C17 119.5(9) . . ?
C54' C49' C17 119.9(9) . . ?
C49' C50' C51' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C50' C51' C52' 120.0 . . ?
C50' C51' C55' 119.1(9) . . ?
C52' C51' C55' 120.8(9) . . ?
C53' C52' C51' 120.0 . . ?
C53' C52' H52' 120.0 . . ?
C51' C52' H52' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C54' C53' C59' 121.2(9) . . ?
C52' C53' C59' 118.8(9) . . ?
C53' C54' C49' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C49' C54' H54' 120.0 . . ?
C58' C55' C56' 111.0(9) . . ?
C58' C55' C57' 110.9(9) . . ?
C56' C55' C57' 107.9(8) . . ?
C58' C55' C51' 106.9(13) . . ?
C56' C55' C51' 108.6(14) . . ?
C57' C55' C51' 111.7(13) . . ?
C55' C56' H56D 109.7 . . ?
C55' C56' H56E 109.4 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.4 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C55' C57' H57D 109.3 . . ?
C55' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C55' C57' H57F 109.6 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C55' C58' H58D 109.3 . . ?
C55' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C55' C58' H58F 109.6 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C60' C59' C62' 110.9(9) . . ?
C60' C59' C61' 110.8(9) . . ?
C62' C59' C61' 110.8(9) . . ?
C60' C59' C53' 105.4(13) . . ?
C62' C59' C53' 108.0(14) . . ?
C61' C59' C53' 110.8(14) . . ?
C59' C60' H60D 109.5 . . ?
C59' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C59' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C59' C61' H61D 109.5 . . ?
C59' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C59' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C59' C62' H62D 109.5 . . ?
C59' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C59' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C64 C63 C68 118.0(6) . . ?
C64 C63 C7 119.3(5) . . ?
C68 C63 C7 122.6(6) . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 120.6(7) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 118.4(6) . . ?
C65 C66 C69 121.5(7) . . ?
C67 C66 C69 119.9(6) . . ?
C68 C67 C66 120.8(6) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C63 121.2(7) . . ?
C67 C68 H68 119.4 . . ?
C63 C68 H68 119.4 . . ?
C70 C69 C66 177.9(8) . . ?
C69 C70 P1 169.2(7) . . ?
C76 C71 C72 119.9(8) . . ?
C76 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 121.7(10) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 118.6(9) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C73 C74 C75 121.2(8) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 120.4(8) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 118.1(7) . . ?
C75 C76 P1 117.9(6) . . ?
C71 C76 P1 124.1(5) . . ?
C78 C77 C82 120.0 . . ?
C78 C77 P1 119.0(3) . . ?
C82 C77 P1 120.6(3) . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C77 C82 H82 120.0 . . ?
C78' C77' C82' 119.8 . . ?
C78' C77' P1 116.3(4) . . ?
C82' C77' P1 123.7(4) . . ?
C77' C78' C79' 119.6 . . ?
C77' C78' H78' 120.2 . . ?
C79' C78' H78' 120.2 . . ?
C78' C79' C80' 120.6 . . ?
C78' C79' H79' 119.7 . . ?
C80' C79' H79' 119.7 . . ?
C81' C80' C79' 119.8 . . ?
C81' C80' H80' 120.1 . . ?
C79' C80' H80' 120.1 . . ?
C80' C81' C82' 119.6 . . ?
C80' C81' H81' 120.2 . . ?
C82' C81' H81' 120.2 . . ?
C81' C82' C77' 120.6 . . ?
C81' C82' H82' 119.7 . . ?
C77' C82' H82' 119.7 . . ?
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 N3 2.051(5) . ?
Zn1 N4 2.058(5) . ?
Zn1 N1 2.070(5) . ?
Zn1 N2 2.077(5) . ?
Zn1 O1 2.206(5) . ?
P1 C77' 1.759(5) . ?
P1 C70 1.761(7) . ?
P1 C76 1.810(8) . ?
P1 C77 1.932(5) . ?
P1 H100 1.36(8) . ?
O1 C83 1.410(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N1 C1 1.370(9) . ?
N1 C18 1.376(7) . ?
N2 C3 1.373(8) . ?
N2 C6 1.387(7) . ?
N3 C11 1.377(9) . ?
N3 C8 1.390(7) . ?
N4 C13 1.372(9) . ?
N4 C16 1.391(7) . ?
C1 C2 1.388(9) . ?
C1 C20 1.430(8) . ?
C2 C3 1.404(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(9) . ?
C4 C5 1.351(9) . ?
C4 C25 1.513(10) . ?
C5 C6 1.445(9) . ?
C5 C21 1.525(8) . ?
C6 C7 1.415(9) . ?
C7 C8 1.416(9) . ?
C7 C63 1.490(8) . ?
C8 C9 1.457(9) . ?
C9 C10 1.366(9) . ?
C9 C22 1.510(8) . ?
C10 C11 1.451(9) . ?
C10 C31 1.500(10) . ?
C11 C12 1.378(9) . ?
C12 C13 1.371(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.456(9) . ?
C14 C15 1.361(10) . ?
C14 C37 1.500(10) . ?
C15 C16 1.470(10) . ?
C15 C23 1.500(8) . ?
C16 C17 1.400(10) . ?
C17 C18 1.428(10) . ?
C17 C49 1.485(8) . ?
C17 C49' 1.537(11) . ?
C18 C19 1.459(10) . ?
C19 C20 1.368(10) . ?
C19 C24 1.514(8) . ?
C20 C43 1.510(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.467(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.481(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.562(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.496(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.489(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' C29' 1.487(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.503(10) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C32 1.521(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.477(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.443(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.508(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35' C36' 1.521(10) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.534(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.505(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.536(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.474(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43 C44 1.477(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.479(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.478(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.493(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.531(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45' C46' 1.514(9) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.492(10) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.528(10) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 C55 1.569(11) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C59 1.585(11) . ?
C54 H54 0.9500 . ?
C55 C57 1.493(9) . ?
C55 C58 1.542(9) . ?
C55 C56 1.552(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.532(9) . ?
C59 C61 1.539(9) . ?
C59 C62 1.549(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C49' C50' 1.3900 . ?
C49' C54' 1.3900 . ?
C50' C51' 1.3900 . ?
C50' H50' 0.9500 . ?
C51' C52' 1.3900 . ?
C51' C55' 1.602(19) . ?
C52' C53' 1.3900 . ?
C52' H52' 0.9500 . ?
C53' C54' 1.3900 . ?
C53' C59' 1.556(18) . ?
C54' H54' 0.9500 . ?
C55' C58' 1.513(11) . ?
C55' C56' 1.543(10) . ?
C55' C57' 1.544(10) . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' C60' 1.519(11) . ?
C59' C62' 1.523(11) . ?
C59' C61' 1.529(10) . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63 C64 1.384(9) . ?
C63 C68 1.400(8) . ?
C64 C65 1.390(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.396(10) . ?
C66 C69 1.434(9) . ?
C67 C68 1.369(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.204(9) . ?
C71 C76 1.385(11) . ?
C71 C72 1.401(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.338(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.365(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.368(9) . ?
C75 H75 0.9500 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C77' C78' 1.3792 . ?
C77' C82' 1.3939 . ?
C78' C79' 1.3909 . ?
C78' H78' 0.9500 . ?
C79' C80' 1.3939 . ?
C79' H79' 0.9500 . ?
C80' C81' 1.3793 . ?
C80' H80' 0.9500 . ?
C81' C82' 1.3907 . ?
C81' H81' 0.9500 . ?
C82' H82' 0.9500 . ?
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
N3 Zn1 O1 C83 37.2(7) . . . . ?
N4 Zn1 O1 C83 130.7(7) . . . . ?
N1 Zn1 O1 C83 -141.9(7) . . . . ?
N2 Zn1 O1 C83 -50.1(7) . . . . ?
N3 Zn1 N1 C1 -84.6(13) . . . . ?
N4 Zn1 N1 C1 -174.6(5) . . . . ?
N2 Zn1 N1 C1 -4.6(5) . . . . ?
O1 Zn1 N1 C1 90.5(5) . . . . ?
N3 Zn1 N1 C18 97.0(12) . . . . ?
N4 Zn1 N1 C18 6.9(6) . . . . ?
N2 Zn1 N1 C18 177.0(6) . . . . ?
O1 Zn1 N1 C18 -88.0(6) . . . . ?
N3 Zn1 N2 C3 176.5(5) . . . . ?
N4 Zn1 N2 C3 91.0(13) . . . . ?
N1 Zn1 N2 C3 7.6(5) . . . . ?
O1 Zn1 N2 C3 -84.3(5) . . . . ?
N3 Zn1 N2 C6 -13.6(5) . . . . ?
N4 Zn1 N2 C6 -99.2(12) . . . . ?
N1 Zn1 N2 C6 177.4(5) . . . . ?
O1 Zn1 N2 C6 85.5(5) . . . . ?
N4 Zn1 N3 C11 -1.6(5) . . . . ?
N1 Zn1 N3 C11 -91.1(12) . . . . ?
N2 Zn1 N3 C11 -171.6(5) . . . . ?
O1 Zn1 N3 C11 93.9(5) . . . . ?
N4 Zn1 N3 C8 -177.8(5) . . . . ?
N1 Zn1 N3 C8 92.7(12) . . . . ?
N2 Zn1 N3 C8 12.2(5) . . . . ?
O1 Zn1 N3 C8 -82.3(5) . . . . ?
N3 Zn1 N4 C13 6.3(5) . . . . ?
N1 Zn1 N4 C13 175.1(5) . . . . ?
N2 Zn1 N4 C13 91.3(13) . . . . ?
O1 Zn1 N4 C13 -93.4(5) . . . . ?
N3 Zn1 N4 C16 178.0(6) . . . . ?
N1 Zn1 N4 C16 -13.2(6) . . . . ?
N2 Zn1 N4 C16 -97.0(12) . . . . ?
O1 Zn1 N4 C16 78.3(6) . . . . ?
C18 N1 C1 C2 179.5(7) . . . . ?
Zn1 N1 C1 C2 0.7(10) . . . . ?
C18 N1 C1 C20 -0.5(8) . . . . ?
Zn1 N1 C1 C20 -179.2(4) . . . . ?
N1 C1 C2 C3 2.6(12) . . . . ?
C20 C1 C2 C3 -177.5(7) . . . . ?
C6 N2 C3 C2 -178.9(6) . . . . ?
Zn1 N2 C3 C2 -7.1(9) . . . . ?
C6 N2 C3 C4 2.5(7) . . . . ?
Zn1 N2 C3 C4 174.3(4) . . . . ?
C1 C2 C3 N2 0.9(12) . . . . ?
C1 C2 C3 C4 179.3(7) . . . . ?
N2 C3 C4 C5 -1.9(8) . . . . ?
C2 C3 C4 C5 179.5(6) . . . . ?
N2 C3 C4 C25 179.7(6) . . . . ?
C2 C3 C4 C25 1.2(11) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C25 C4 C5 C6 178.7(6) . . . . ?
C3 C4 C5 C21 178.6(6) . . . . ?
C25 C4 C5 C21 -3.2(11) . . . . ?
C3 N2 C6 C7 178.8(6) . . . . ?
Zn1 N2 C6 C7 7.5(9) . . . . ?
C3 N2 C6 C5 -2.2(7) . . . . ?
Zn1 N2 C6 C5 -173.4(4) . . . . ?
C4 C5 C6 N2 1.0(7) . . . . ?
C21 C5 C6 N2 -176.8(7) . . . . ?
C4 C5 C6 C7 -180.0(6) . . . . ?
C21 C5 C6 C7 2.2(11) . . . . ?
N2 C6 C7 C8 6.6(10) . . . . ?
C5 C6 C7 C8 -172.2(6) . . . . ?
N2 C6 C7 C63 -170.4(5) . . . . ?
C5 C6 C7 C63 10.8(9) . . . . ?
C11 N3 C8 C7 178.8(6) . . . . ?
Zn1 N3 C8 C7 -4.5(9) . . . . ?
C11 N3 C8 C9 -0.4(7) . . . . ?
Zn1 N3 C8 C9 176.3(4) . . . . ?
C6 C7 C8 N3 -8.2(10) . . . . ?
C63 C7 C8 N3 168.7(6) . . . . ?
C6 C7 C8 C9 170.8(6) . . . . ?
C63 C7 C8 C9 -12.2(9) . . . . ?
N3 C8 C9 C10 0.9(7) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
N3 C8 C9 C22 179.5(6) . . . . ?
C7 C8 C9 C22 0.3(11) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C22 C9 C10 C11 -179.6(6) . . . . ?
C8 C9 C10 C31 -179.9(7) . . . . ?
C22 C9 C10 C31 1.4(11) . . . . ?
C8 N3 C11 C12 175.1(6) . . . . ?
Zn1 N3 C11 C12 -1.9(9) . . . . ?
C8 N3 C11 C10 -0.2(7) . . . . ?
Zn1 N3 C11 C10 -177.1(4) . . . . ?
C9 C10 C11 N3 0.7(8) . . . . ?
C31 C10 C11 N3 179.7(6) . . . . ?
C9 C10 C11 C12 -174.6(6) . . . . ?
C31 C10 C11 C12 4.4(11) . . . . ?
N3 C11 C12 C13 1.7(12) . . . . ?
C10 C11 C12 C13 176.4(7) . . . . ?
C11 C12 C13 N4 4.1(12) . . . . ?
C11 C12 C13 C14 -173.5(7) . . . . ?
C16 N4 C13 C12 178.4(6) . . . . ?
Zn1 N4 C13 C12 -8.4(10) . . . . ?
C16 N4 C13 C14 -3.7(8) . . . . ?
Zn1 N4 C13 C14 169.5(4) . . . . ?
C12 C13 C14 C15 179.5(7) . . . . ?
N4 C13 C14 C15 1.5(8) . . . . ?
C12 C13 C14 C37 1.6(11) . . . . ?
N4 C13 C14 C37 -176.3(6) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C37 C14 C15 C16 179.0(7) . . . . ?
C13 C14 C15 C23 178.8(7) . . . . ?
C37 C14 C15 C23 -3.4(12) . . . . ?
C13 N4 C16 C17 -175.1(6) . . . . ?
Zn1 N4 C16 C17 12.2(10) . . . . ?
C13 N4 C16 C15 4.4(7) . . . . ?
Zn1 N4 C16 C15 -168.3(5) . . . . ?
C14 C15 C16 N4 -3.5(8) . . . . ?
C23 C15 C16 N4 179.1(7) . . . . ?
C14 C15 C16 C17 176.0(7) . . . . ?
C23 C15 C16 C17 -1.4(13) . . . . ?
N4 C16 C17 C18 0.1(11) . . . . ?
C15 C16 C17 C18 -179.3(7) . . . . ?
N4 C16 C17 C49 -178.0(6) . . . . ?
C15 C16 C17 C49 2.6(10) . . . . ?
N4 C16 C17 C49' 178.2(8) . . . . ?
C15 C16 C17 C49' -1.2(13) . . . . ?
C1 N1 C18 C17 -178.0(6) . . . . ?
Zn1 N1 C18 C17 0.6(10) . . . . ?
C1 N1 C18 C19 1.0(8) . . . . ?
Zn1 N1 C18 C19 179.7(4) . . . . ?
C16 C17 C18 N1 -6.6(11) . . . . ?
C49 C17 C18 N1 171.4(6) . . . . ?
C49' C17 C18 N1 175.0(8) . . . . ?
C16 C17 C18 C19 174.5(7) . . . . ?
C49 C17 C18 C19 -7.6(11) . . . . ?
C49' C17 C18 C19 -3.9(11) . . . . ?
N1 C18 C19 C20 -1.2(8) . . . . ?
C17 C18 C19 C20 177.8(7) . . . . ?
N1 C18 C19 C24 174.7(7) . . . . ?
C17 C18 C19 C24 -6.3(13) . . . . ?
C18 C19 C20 C1 0.9(8) . . . . ?
C24 C19 C20 C1 -175.4(7) . . . . ?
C18 C19 C20 C43 179.7(7) . . . . ?
C24 C19 C20 C43 3.4(12) . . . . ?
N1 C1 C20 C19 -0.3(8) . . . . ?
C2 C1 C20 C19 179.7(7) . . . . ?
N1 C1 C20 C43 -179.2(6) . . . . ?
C2 C1 C20 C43 0.9(11) . . . . ?
C5 C4 C25 C26 103.8(9) . . . . ?
C3 C4 C25 C26 -78.2(8) . . . . ?
C4 C25 C26 C27 -60.2(10) . . . . ?
C25 C26 C27 C28 -171.4(12) . . . . ?
C26 C27 C28 C29 -170.7(15) . . . . ?
C27 C28 C29 C30 170.7(16) . . . . ?
C9 C10 C31 C32 95.7(9) . . . . ?
C11 C10 C31 C32 -83.0(9) . . . . ?
C10 C31 C32 C33 174.3(7) . . . . ?
C31 C32 C33 C34 -166.1(7) . . . . ?
C32 C33 C34 C35 -58.1(13) . . . . ?
C33 C34 C35 C36 -178.3(12) . . . . ?
C15 C14 C37 C38 -80.8(10) . . . . ?
C13 C14 C37 C38 96.6(8) . . . . ?
C14 C37 C38 C39 -64.1(10) . . . . ?
C37 C38 C39 C40 179.6(8) . . . . ?
C38 C39 C40 C41 -178.8(8) . . . . ?
C39 C40 C41 C42 178.4(13) . . . . ?
C19 C20 C43 C44 -98.6(9) . . . . ?
C1 C20 C43 C44 80.0(9) . . . . ?
C20 C43 C44 C45 161.9(9) . . . . ?
C43 C44 C45 C46 174.5(9) . . . . ?
C44 C45 C46 C47 93.5(18) . . . . ?
C45 C46 C47 C48 171.9(17) . . . . ?
C45' C46' C47' C48' -177.2(15) . . . . ?
C16 C17 C49 C50 94.6(7) . . . . ?
C18 C17 C49 C50 -83.6(8) . . . . ?
C49' C17 C49 C50 -97(3) . . . . ?
C16 C17 C49 C54 -90.3(6) . . . . ?
C18 C17 C49 C54 91.5(7) . . . . ?
C49' C17 C49 C54 78(3) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C17 C49 C50 C51 175.0(7) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C55 178.4(6) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C55 C51 C52 C53 -178.4(6) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C59 176.2(6) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C59 C53 C54 C49 -176.2(6) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C17 C49 C54 C53 -175.1(7) . . . . ?
C50 C51 C55 C57 -72.3(8) . . . . ?
C52 C51 C55 C57 106.1(7) . . . . ?
C50 C51 C55 C58 49.2(8) . . . . ?
C52 C51 C55 C58 -132.4(6) . . . . ?
C50 C51 C55 C56 166.2(6) . . . . ?
C52 C51 C55 C56 -15.4(8) . . . . ?
C52 C53 C59 C60 -67.5(8) . . . . ?
C54 C53 C59 C60 108.7(7) . . . . ?
C52 C53 C59 C61 51.4(8) . . . . ?
C54 C53 C59 C61 -132.4(7) . . . . ?
C52 C53 C59 C62 173.3(6) . . . . ?
C54 C53 C59 C62 -10.5(9) . . . . ?
C16 C17 C49' C50' 90.4(11) . . . . ?
C18 C17 C49' C50' -91.2(8) . . . . ?
C49 C17 C49' C50' 77(3) . . . . ?
C16 C17 C49' C54' -80.7(11) . . . . ?
C18 C17 C49' C54' 97.7(8) . . . . ?
C49 C17 C49' C54' -95(3) . . . . ?
C54' C49' C50' C51' 0.0 . . . . ?
C17 C49' C50' C51' -171.1(11) . . . . ?
C49' C50' C51' C52' 0.0 . . . . ?
C49' C50' C51' C55' 177.6(11) . . . . ?
C50' C51' C52' C53' 0.0 . . . . ?
C55' C51' C52' C53' -177.5(11) . . . . ?
C51' C52' C53' C54' 0.0 . . . . ?
C51' C52' C53' C59' -179.6(11) . . . . ?
C52' C53' C54' C49' 0.0 . . . . ?
C59' C53' C54' C49' 179.6(12) . . . . ?
C50' C49' C54' C53' 0.0 . . . . ?
C17 C49' C54' C53' 171.0(11) . . . . ?
C50' C51' C55' C58' 116.5(11) . . . . ?
C52' C51' C55' C58' -65.9(12) . . . . ?
C50' C51' C55' C56' -123.7(11) . . . . ?
C52' C51' C55' C56' 53.9(13) . . . . ?
C50' C51' C55' C57' -4.8(14) . . . . ?
C52' C51' C55' C57' 172.7(10) . . . . ?
C54' C53' C59' C60' -69.6(12) . . . . ?
C52' C53' C59' C60' 110.1(11) . . . . ?
C54' C53' C59' C62' 49.0(13) . . . . ?
C52' C53' C59' C62' -131.3(11) . . . . ?
C54' C53' C59' C61' 170.6(10) . . . . ?
C52' C53' C59' C61' -9.8(14) . . . . ?
C8 C7 C63 C64 -93.3(8) . . . . ?
C6 C7 C63 C64 83.9(8) . . . . ?
C8 C7 C63 C68 90.1(8) . . . . ?
C6 C7 C63 C68 -92.6(8) . . . . ?
C68 C63 C64 C65 0.9(11) . . . . ?
C7 C63 C64 C65 -175.8(7) . . . . ?
C63 C64 C65 C66 -1.4(13) . . . . ?
C64 C65 C66 C67 0.5(13) . . . . ?
C64 C65 C66 C69 176.0(8) . . . . ?
C65 C66 C67 C68 0.9(11) . . . . ?
C69 C66 C67 C68 -174.7(7) . . . . ?
C66 C67 C68 C63 -1.4(11) . . . . ?
C64 C63 C68 C67 0.5(11) . . . . ?
C7 C63 C68 C67 177.1(7) . . . . ?
C65 C66 C69 C70 -160(24) . . . . ?
C67 C66 C69 C70 15(25) . . . . ?
C66 C69 C70 P1 84(25) . . . . ?
C77' P1 C70 C69 -85(4) . . . . ?
C76 P1 C70 C69 164(4) . . . . ?
C77 P1 C70 C69 -96(4) . . . . ?
C76 C71 C72 C73 -1.0(15) . . . . ?
C71 C72 C73 C74 0.0(17) . . . . ?
C72 C73 C74 C75 2.3(17) . . . . ?
C73 C74 C75 C76 -3.7(15) . . . . ?
C74 C75 C76 C71 2.5(12) . . . . ?
C74 C75 C76 P1 -176.5(7) . . . . ?
C72 C71 C76 C75 -0.3(12) . . . . ?
C72 C71 C76 P1 178.7(7) . . . . ?
C77' P1 C76 C75 81.0(6) . . . . ?
C70 P1 C76 C75 -172.0(6) . . . . ?
C77 P1 C76 C75 84.4(6) . . . . ?
C77' P1 C76 C71 -98.0(7) . . . . ?
C70 P1 C76 C71 9.0(8) . . . . ?
C77 P1 C76 C71 -94.6(7) . . . . ?
C77' P1 C77 C78 97.9(3) . . . . ?
C70 P1 C77 C78 -170.6(4) . . . . ?
C76 P1 C77 C78 -64.3(4) . . . . ?
C77' P1 C77 C82 -75.0(3) . . . . ?
C70 P1 C77 C82 16.6(5) . . . . ?
C76 P1 C77 C82 122.8(4) . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
P1 C77 C78 C79 -172.9(5) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
P1 C77 C82 C81 172.8(5) . . . . ?
C70 P1 C77' C78' 147.7(4) . . . . ?
C76 P1 C77' C78' -103.2(4) . . . . ?
C77 P1 C77' C78' -121.7(3) . . . . ?
C70 P1 C77' C82' -36.6(5) . . . . ?
C76 P1 C77' C82' 72.5(5) . . . . ?
C77 P1 C77' C82' 54.0(2) . . . . ?
C82' C77' C78' C79' 0.0 . . . . ?
P1 C77' C78' C79' 175.9(5) . . . . ?
C77' C78' C79' C80' 0.0 . . . . ?
C78' C79' C80' C81' 0.0 . . . . ?
C79' C80' C81' C82' 0.0 . . . . ?
C80' C81' C82' C77' 0.0 . . . . ?
C78' C77' C82' C81' 0.0 . . . . ?
P1 C77' C82' C81' -175.5(5) . . . . ?
