#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/46/4304670.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_4304670
loop_
_publ_author_name
'Eduardo C. Escudero-Adán'
'Jordi Benet-Buchholz'
'Arjan W. Kleij'
_publ_section_title
;
Creation of a Nonsymmetric Dimethanolpyridine Ligand: A Rare Zn(salphen)
Template Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              410
_journal_page_last               412
_journal_paper_doi               10.1021/ic702225h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C95 H120.5 N10.5 O8 Zn3'
_chemical_formula_weight         1733.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.6867(13)
_cell_length_b                   21.2553(11)
_cell_length_c                   31.0983(15)
_cell_measurement_reflns_used    8979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.98
_cell_measurement_theta_min      2.59
_cell_volume                     18535.3(16)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            117066
_diffrn_reflns_theta_full        37.08
_diffrn_reflns_theta_max         37.08
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.805805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         44838
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+14.6920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                34721
_reflns_number_total             44838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702225h-file003.cif
_cod_data_source_block           awk238b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C95 H120.50 N10.50 O8 Zn3'
_cod_database_code               4304670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.408722(4) 0.421872(6) 0.423521(5) 0.01224(3) Uani 1 1 d . . .
O1 O 0.41325(3) 0.60752(4) 0.39712(3) 0.01479(15) Uani 1 1 d . . .
N1 N 0.32781(3) 0.57822(5) 0.42046(4) 0.01546(17) Uani 1 1 d . . .
C1 C 0.41142(4) 0.66109(5) 0.41795(4) 0.01411(18) Uani 1 1 d . . .
Zn2 Zn 0.358900(4) 0.552507(6) 0.365132(5) 0.01231(3) Uani 1 1 d . . .
O2 O 0.35358(3) 0.57974(4) 0.30322(3) 0.01525(15) Uani 1 1 d . . .
N2 N 0.28906(3) 0.51774(5) 0.34901(4) 0.01534(17) Uani 1 1 d . . .
C2 C 0.44582(4) 0.70960(6) 0.41728(4) 0.01477(19) Uani 1 1 d . . .
Zn3 Zn 0.346284(4) 0.296350(6) 0.369831(4) 0.01124(3) Uani 1 1 d . . .
C3 C 0.44300(4) 0.76416(6) 0.44159(4) 0.0170(2) Uani 1 1 d . . .
H3 H 0.4661 0.7961 0.4410 0.020 Uiso 1 1 calc R . .
O3 O 0.39953(3) 0.47643(4) 0.37099(3) 0.01439(14) Uani 1 1 d . . .
N3 N 0.46930(3) 0.39610(5) 0.40380(3) 0.01344(16) Uani 1 1 d . . .
C4 C 0.40853(4) 0.77543(6) 0.46691(4) 0.0175(2) Uani 1 1 d . . .
O4 O 0.44167(3) 0.32404(4) 0.46479(3) 0.01697(16) Uani 1 1 d . . .
H4 H 0.4230 0.2972 0.4507 0.025 Uiso 1 1 calc R . .
N4 N 0.38288(3) 0.44608(5) 0.47712(3) 0.01421(16) Uani 1 1 d . . .
C5 C 0.37501(4) 0.72840(6) 0.46676(4) 0.0184(2) Uani 1 1 d . . .
H5 H 0.3511 0.7342 0.4834 0.022 Uiso 1 1 calc R . .
O5 O 0.35174(3) 0.36750(4) 0.41108(3) 0.01383(14) Uani 1 1 d . . .
N5 N 0.32176(3) 0.33835(5) 0.30735(3) 0.01341(16) Uani 1 1 d . . .
C6 C 0.37537(4) 0.67237(6) 0.44269(4) 0.01577(19) Uani 1 1 d . . .
O6 O 0.45239(3) 0.51744(4) 0.45731(3) 0.01824(16) Uani 1 1 d . . .
N6 N 0.40257(3) 0.28091(5) 0.33650(3) 0.01446(16) Uani 1 1 d . . .
C7 C 0.33643(4) 0.62930(6) 0.44323(4) 0.0168(2) Uani 1 1 d . . .
H7 H 0.3153 0.6395 0.4620 0.020 Uiso 1 1 calc R . .
O7 O 0.28029(3) 0.26832(4) 0.36784(3) 0.01410(14) Uani 1 1 d . . .
C8 C 0.48514(4) 0.70106(6) 0.39080(4) 0.0169(2) Uani 1 1 d . . .
O8 O 0.38371(3) 0.23444(4) 0.41537(3) 0.01411(14) Uani 1 1 d . . .
C9 C 0.51853(4) 0.64696(7) 0.41098(5) 0.0231(2) Uani 1 1 d . . .
H9A H 0.5444 0.6427 0.3950 0.035 Uiso 1 1 calc R . .
H9B H 0.5004 0.6076 0.4088 0.035 Uiso 1 1 calc R . .
H9C H 0.5320 0.6562 0.4420 0.035 Uiso 1 1 calc R . .
C10 C 0.46304(5) 0.68698(7) 0.34225(5) 0.0229(2) Uani 1 1 d . . .
H10A H 0.4439 0.7231 0.3292 0.034 Uiso 1 1 calc R . .
H10B H 0.4427 0.6497 0.3404 0.034 Uiso 1 1 calc R . .
H10C H 0.4885 0.6793 0.3263 0.034 Uiso 1 1 calc R . .
C11 C 0.51569(5) 0.76041(7) 0.39129(5) 0.0249(3) Uani 1 1 d . . .
H11A H 0.5326 0.7693 0.4215 0.037 Uiso 1 1 calc R . .
H11B H 0.4951 0.7961 0.3800 0.037 Uiso 1 1 calc R . .
H11C H 0.5389 0.7538 0.3727 0.037 Uiso 1 1 calc R . .
C12 C 0.40599(5) 0.83675(6) 0.49229(5) 0.0210(2) Uani 1 1 d . . .
C13 C 0.35955(7) 0.87110(8) 0.47297(7) 0.0391(4) Uani 1 1 d . . .
H13A H 0.3324 0.8437 0.4743 0.059 Uiso 1 1 calc R . .
H13B H 0.3589 0.8822 0.4423 0.059 Uiso 1 1 calc R . .
H13C H 0.3575 0.9095 0.4899 0.059 Uiso 1 1 calc R . .
C14 C 0.40760(7) 0.82263(8) 0.54112(6) 0.0337(3) Uani 1 1 d . . .
H14A H 0.3809 0.7951 0.5436 0.051 Uiso 1 1 calc R . .
H14B H 0.4052 0.8621 0.5568 0.051 Uiso 1 1 calc R . .
H14C H 0.4377 0.8017 0.5540 0.051 Uiso 1 1 calc R . .
C15 C 0.44767(7) 0.88106(8) 0.49008(7) 0.0365(4) Uani 1 1 d . . .
H15A H 0.4434 0.9208 0.5048 0.055 Uiso 1 1 calc R . .
H15B H 0.4485 0.8893 0.4592 0.055 Uiso 1 1 calc R . .
H15C H 0.4777 0.8614 0.5048 0.055 Uiso 1 1 calc R . .
C16 C 0.28756(4) 0.54117(6) 0.42342(4) 0.01619(19) Uani 1 1 d . . .
C17 C 0.26822(5) 0.53557(7) 0.46095(5) 0.0213(2) Uani 1 1 d . . .
H17 H 0.2813 0.5591 0.4867 0.026 Uiso 1 1 calc R . .
C18 C 0.22967(5) 0.49531(8) 0.46046(5) 0.0252(3) Uani 1 1 d . . .
H18 H 0.2161 0.4920 0.4857 0.030 Uiso 1 1 calc R . .
C19 C 0.21095(5) 0.45993(7) 0.42315(5) 0.0242(3) Uani 1 1 d . . .
H19 H 0.1852 0.4320 0.4233 0.029 Uiso 1 1 calc R . .
C20 C 0.22984(4) 0.46524(7) 0.38547(5) 0.0204(2) Uani 1 1 d . . .
H20 H 0.2171 0.4408 0.3601 0.025 Uiso 1 1 calc R . .
C21 C 0.26768(4) 0.50679(6) 0.38529(4) 0.01608(19) Uani 1 1 d . . .
C22 C 0.26471(4) 0.51294(6) 0.30938(4) 0.01568(19) Uani 1 1 d . . .
H22 H 0.2321 0.5016 0.3058 0.019 Uiso 1 1 calc R . .
C23 C 0.28260(4) 0.52324(6) 0.26982(4) 0.01399(18) Uani 1 1 d . . .
C24 C 0.25265(4) 0.50074(6) 0.23113(4) 0.0167(2) Uani 1 1 d . . .
H24 H 0.2226 0.4833 0.2329 0.020 Uiso 1 1 calc R . .
C25 C 0.26514(4) 0.50300(6) 0.19065(4) 0.0174(2) Uani 1 1 d . A .
C26 C 0.30941(4) 0.53160(6) 0.18981(4) 0.01576(19) Uani 1 1 d . . .
H26 H 0.3190 0.5333 0.1624 0.019 Uiso 1 1 calc R . .
C27 C 0.33994(4) 0.55745(5) 0.22612(4) 0.01405(18) Uani 1 1 d . . .
C28 C 0.32687(4) 0.55415(5) 0.26847(4) 0.01336(18) Uani 1 1 d . . .
C29 C 0.23206(5) 0.47554(9) 0.14994(5) 0.0294(3) Uani 1 1 d D . .
C30 C 0.21958(11) 0.40887(13) 0.15789(7) 0.0511(8) Uani 0.841(3) 1 d P A 1
H30A H 0.1993 0.3916 0.1311 0.077 Uiso 0.841(3) 1 calc PR A 1
H30B H 0.2024 0.4074 0.1820 0.077 Uiso 0.841(3) 1 calc PR A 1
H30C H 0.2488 0.3839 0.1658 0.077 Uiso 0.841(3) 1 calc PR A 1
C31 C 0.25143(6) 0.48217(10) 0.10843(6) 0.0270(4) Uani 0.841(3) 1 d P A 1
H31A H 0.2818 0.4596 0.1120 0.040 Uiso 0.841(3) 1 calc PR A 1
H31B H 0.2565 0.5268 0.1029 0.040 Uiso 0.841(3) 1 calc PR A 1
H31C H 0.2285 0.4644 0.0835 0.040 Uiso 0.841(3) 1 calc PR A 1
C32 C 0.18408(6) 0.51581(15) 0.14193(7) 0.0450(7) Uani 0.841(3) 1 d P A 1
H32A H 0.1627 0.5017 0.1148 0.068 Uiso 0.841(3) 1 calc PR A 1
H32B H 0.1916 0.5604 0.1393 0.068 Uiso 0.841(3) 1 calc PR A 1
H32C H 0.1684 0.5100 0.1668 0.068 Uiso 0.841(3) 1 calc PR A 1
C30' C 0.1932(3) 0.4312(4) 0.1598(4) 0.039(3) Uiso 0.159(3) 1 d PD A 2
H30D H 0.2071 0.3899 0.1687 0.059 Uiso 0.159(3) 1 calc PR A 2
H30E H 0.1679 0.4266 0.1334 0.059 Uiso 0.159(3) 1 calc PR A 2
H30F H 0.1797 0.4489 0.1837 0.059 Uiso 0.159(3) 1 calc PR A 2
C31' C 0.2673(3) 0.4282(4) 0.1333(4) 0.047(3) Uiso 0.159(3) 1 d PD A 2
H31D H 0.2953 0.4208 0.1569 0.070 Uiso 0.159(3) 1 calc PR A 2
H31E H 0.2775 0.4463 0.1078 0.070 Uiso 0.159(3) 1 calc PR A 2
H31F H 0.2509 0.3882 0.1249 0.070 Uiso 0.159(3) 1 calc PR A 2
C32' C 0.2148(3) 0.5199(4) 0.1122(3) 0.035(2) Uiso 0.159(3) 1 d PD A 2
H32D H 0.2379 0.5207 0.0930 0.053 Uiso 0.159(3) 1 calc PR A 2
H32E H 0.2116 0.5623 0.1236 0.053 Uiso 0.159(3) 1 calc PR A 2
H32F H 0.1838 0.5056 0.0954 0.053 Uiso 0.159(3) 1 calc PR A 2
C33 C 0.38647(4) 0.59039(6) 0.22084(4) 0.01548(19) Uani 1 1 d . . .
C34 C 0.38226(5) 0.66149(6) 0.22904(5) 0.0204(2) Uani 1 1 d . . .
H34A H 0.3775 0.6683 0.2590 0.031 Uiso 1 1 calc R . .
H34B H 0.3551 0.6787 0.2078 0.031 Uiso 1 1 calc R . .
H34C H 0.4116 0.6827 0.2255 0.031 Uiso 1 1 calc R . .
C35 C 0.39697(4) 0.58111(7) 0.17472(4) 0.0194(2) Uani 1 1 d . . .
H35A H 0.3708 0.5989 0.1526 0.029 Uiso 1 1 calc R . .
H35B H 0.3999 0.5361 0.1691 0.029 Uiso 1 1 calc R . .
H35C H 0.4269 0.6024 0.1731 0.029 Uiso 1 1 calc R . .
C36 C 0.43021(4) 0.56457(7) 0.25343(5) 0.0199(2) Uani 1 1 d . . .
H36A H 0.4588 0.5872 0.2496 0.030 Uiso 1 1 calc R . .
H36B H 0.4338 0.5196 0.2479 0.030 Uiso 1 1 calc R . .
H36C H 0.4258 0.5705 0.2836 0.030 Uiso 1 1 calc R . .
C37 C 0.43935(4) 0.47901(6) 0.35133(4) 0.01576(19) Uani 1 1 d . . .
H37A H 0.4530 0.5220 0.3548 0.019 Uiso 1 1 calc R . .
H37B H 0.4289 0.4706 0.3194 0.019 Uiso 1 1 calc R . .
C38 C 0.47771(4) 0.43216(5) 0.37093(4) 0.01428(18) Uani 1 1 d . . .
C39 C 0.51958(4) 0.42591(6) 0.35518(5) 0.0196(2) Uani 1 1 d . . .
H39 H 0.5254 0.4520 0.3321 0.024 Uiso 1 1 calc R . .
C40 C 0.55254(5) 0.38076(7) 0.37404(5) 0.0242(3) Uani 1 1 d . . .
H40 H 0.5814 0.3758 0.3641 0.029 Uiso 1 1 calc R . .
C41 C 0.54312(4) 0.34282(7) 0.40758(5) 0.0218(2) Uani 1 1 d . . .
H41 H 0.5652 0.3113 0.4205 0.026 Uiso 1 1 calc R . .
C42 C 0.50082(4) 0.35169(6) 0.42195(4) 0.01599(19) Uani 1 1 d . . .
C43 C 0.48853(4) 0.31266(6) 0.45881(5) 0.0202(2) Uani 1 1 d . . .
H43A H 0.4918 0.2675 0.4522 0.024 Uiso 1 1 calc R . .
H43B H 0.5115 0.3223 0.4865 0.024 Uiso 1 1 calc R . .
C44 C 0.32976(4) 0.36051(6) 0.44694(4) 0.01591(19) Uani 1 1 d . . .
H44A H 0.3366 0.3179 0.4595 0.019 Uiso 1 1 calc R . .
H44B H 0.2948 0.3644 0.4366 0.019 Uiso 1 1 calc R . .
C45 C 0.34665(4) 0.40876(6) 0.48237(4) 0.01565(19) Uani 1 1 d . . .
C46 C 0.32621(5) 0.41478(7) 0.51895(5) 0.0224(2) Uani 1 1 d . . .
H46 H 0.3005 0.3885 0.5224 0.027 Uiso 1 1 calc R . .
C47 C 0.34410(6) 0.45984(8) 0.55024(5) 0.0279(3) Uani 1 1 d . . .
H47 H 0.3312 0.4641 0.5758 0.034 Uiso 1 1 calc R . .
C48 C 0.38094(6) 0.49871(7) 0.54404(5) 0.0260(3) Uani 1 1 d . . .
H48 H 0.3932 0.5302 0.5650 0.031 Uiso 1 1 calc R . .
C49 C 0.39959(4) 0.49082(6) 0.50664(4) 0.0173(2) Uani 1 1 d . . .
C50 C 0.43976(4) 0.53175(6) 0.49801(4) 0.0188(2) Uani 1 1 d . . .
H50A H 0.4300 0.5764 0.4979 0.023 Uiso 1 1 calc R . .
H50B H 0.4680 0.5260 0.5222 0.023 Uiso 1 1 calc R . .
C51 C 0.24059(3) 0.29340(5) 0.34696(4) 0.01197(17) Uani 1 1 d . . .
C52 C 0.19661(4) 0.27973(5) 0.36046(4) 0.01228(17) Uani 1 1 d . . .
C53 C 0.15475(4) 0.30827(5) 0.33837(4) 0.01432(18) Uani 1 1 d . . .
H53 H 0.1265 0.3005 0.3488 0.017 Uiso 1 1 calc R . .
C54 C 0.15142(4) 0.34783(6) 0.30170(4) 0.01467(19) Uani 1 1 d . . .
C55 C 0.19313(4) 0.35798(6) 0.28710(4) 0.01518(19) Uani 1 1 d . . .
H55 H 0.1919 0.3825 0.2613 0.018 Uiso 1 1 calc R . .
C56 C 0.23751(4) 0.33310(5) 0.30920(4) 0.01311(18) Uani 1 1 d . . .
C57 C 0.27745(4) 0.34853(6) 0.28964(4) 0.01451(18) Uani 1 1 d . . .
H57 H 0.2706 0.3677 0.2614 0.017 Uiso 1 1 calc R . .
C58 C 0.19570(4) 0.23285(5) 0.39781(4) 0.01277(17) Uani 1 1 d . . .
C59 C 0.22523(4) 0.25776(6) 0.44154(4) 0.0175(2) Uani 1 1 d . . .
H59A H 0.2586 0.2623 0.4392 0.026 Uiso 1 1 calc R . .
H59B H 0.2232 0.2281 0.4652 0.026 Uiso 1 1 calc R . .
H59C H 0.2127 0.2987 0.4481 0.026 Uiso 1 1 calc R . .
C60 C 0.21620(4) 0.16950(5) 0.38647(4) 0.01508(19) Uani 1 1 d . . .
H60A H 0.1981 0.1546 0.3580 0.023 Uiso 1 1 calc R . .
H60B H 0.2138 0.1386 0.4093 0.023 Uiso 1 1 calc R . .
H60C H 0.2497 0.1750 0.3849 0.023 Uiso 1 1 calc R . .
C61 C 0.14476(4) 0.22138(6) 0.40458(4) 0.0174(2) Uani 1 1 d . . .
H61A H 0.1318 0.2607 0.4137 0.026 Uiso 1 1 calc R . .
H61B H 0.1455 0.1894 0.4274 0.026 Uiso 1 1 calc R . .
H61C H 0.1246 0.2067 0.3770 0.026 Uiso 1 1 calc R . .
C62 C 0.10411(4) 0.37659(6) 0.27748(4) 0.0183(2) Uani 1 1 d . . .
C63 C 0.10862(5) 0.44838(7) 0.27574(7) 0.0328(4) Uani 1 1 d . . .
H63A H 0.0780 0.4665 0.2611 0.049 Uiso 1 1 calc R . .
H63B H 0.1331 0.4595 0.2593 0.049 Uiso 1 1 calc R . .
H63C H 0.1177 0.4650 0.3057 0.049 Uiso 1 1 calc R . .
C64 C 0.09156(5) 0.35004(9) 0.23058(5) 0.0284(3) Uani 1 1 d . . .
H64A H 0.0608 0.3672 0.2152 0.043 Uiso 1 1 calc R . .
H64B H 0.0895 0.3041 0.2318 0.043 Uiso 1 1 calc R . .
H64C H 0.1164 0.3619 0.2147 0.043 Uiso 1 1 calc R . .
C65 C 0.06293(4) 0.36076(8) 0.30032(5) 0.0279(3) Uani 1 1 d . . .
H65A H 0.0710 0.3751 0.3309 0.042 Uiso 1 1 calc R . .
H65B H 0.0577 0.3152 0.2996 0.042 Uiso 1 1 calc R . .
H65C H 0.0338 0.3819 0.2850 0.042 Uiso 1 1 calc R . .
C66 C 0.35809(4) 0.35262(5) 0.28430(4) 0.01339(18) Uani 1 1 d . . .
C67 C 0.35386(4) 0.39305(6) 0.24847(4) 0.0163(2) Uani 1 1 d . . .
H67 H 0.3250 0.4154 0.2382 0.020 Uiso 1 1 calc R . .
C68 C 0.39204(4) 0.40076(6) 0.22770(4) 0.0182(2) Uani 1 1 d . . .
H68 H 0.3888 0.4277 0.2029 0.022 Uiso 1 1 calc R . .
C69 C 0.43488(4) 0.36944(7) 0.24303(5) 0.0200(2) Uani 1 1 d . . .
H69 H 0.4606 0.3748 0.2285 0.024 Uiso 1 1 calc R . .
C70 C 0.44007(4) 0.33024(6) 0.27956(4) 0.0178(2) Uani 1 1 d . . .
H70 H 0.4696 0.3098 0.2905 0.021 Uiso 1 1 calc R . .
C71 C 0.40162(4) 0.32098(6) 0.30013(4) 0.01437(18) Uani 1 1 d . . .
C72 C 0.42766(4) 0.22971(6) 0.33919(4) 0.0183(2) Uani 1 1 d . . .
H72 H 0.4467 0.2243 0.3179 0.022 Uiso 1 1 calc R . .
C73 C 0.42965(4) 0.18049(6) 0.37105(4) 0.0172(2) Uani 1 1 d . . .
C74 C 0.45422(5) 0.12564(7) 0.36217(5) 0.0218(2) Uani 1 1 d . . .
H74 H 0.4702 0.1259 0.3384 0.026 Uiso 1 1 calc R . .
C75 C 0.45541(5) 0.07220(6) 0.38710(5) 0.0200(2) Uani 1 1 d . . .
C76 C 0.43140(4) 0.07485(6) 0.42223(4) 0.0171(2) Uani 1 1 d . . .
H76 H 0.4319 0.0382 0.4398 0.020 Uiso 1 1 calc R . .
C77 C 0.40693(4) 0.12713(5) 0.43317(4) 0.01394(18) Uani 1 1 d . . .
C78 C 0.40576(4) 0.18298(5) 0.40680(4) 0.01324(18) Uani 1 1 d . . .
C79 C 0.47948(5) 0.01113(7) 0.37681(5) 0.0259(3) Uani 1 1 d . . .
C80 C 0.51720(6) -0.00952(8) 0.41696(6) 0.0307(3) Uani 1 1 d . . .
H80A H 0.5026 -0.0125 0.4427 0.046 Uiso 1 1 calc R . .
H80B H 0.5431 0.0214 0.4227 0.046 Uiso 1 1 calc R . .
H80C H 0.5300 -0.0507 0.4112 0.046 Uiso 1 1 calc R . .
C81 C 0.50294(8) 0.01786(10) 0.33764(7) 0.0450(5) Uani 1 1 d . . .
H81A H 0.5177 -0.0222 0.3324 0.068 Uiso 1 1 calc R . .
H81B H 0.5274 0.0507 0.3437 0.068 Uiso 1 1 calc R . .
H81C H 0.4788 0.0294 0.3115 0.068 Uiso 1 1 calc R . .
C82 C 0.44142(7) -0.04131(9) 0.36629(7) 0.0397(4) Uani 1 1 d . . .
H82A H 0.4252 -0.0456 0.3909 0.060 Uiso 1 1 calc R . .
H82B H 0.4569 -0.0812 0.3618 0.060 Uiso 1 1 calc R . .
H82C H 0.4181 -0.0303 0.3395 0.060 Uiso 1 1 calc R . .
C83 C 0.38223(4) 0.12542(6) 0.47247(4) 0.01506(19) Uani 1 1 d . . .
C84 C 0.40703(5) 0.17188(7) 0.50780(4) 0.0212(2) Uani 1 1 d . . .
H84A H 0.4410 0.1616 0.5163 0.032 Uiso 1 1 calc R . .
H84B H 0.3926 0.1690 0.5336 0.032 Uiso 1 1 calc R . .
H84C H 0.4033 0.2148 0.4960 0.032 Uiso 1 1 calc R . .
C85 C 0.32906(4) 0.14242(7) 0.45824(5) 0.0214(2) Uani 1 1 d . . .
H85A H 0.3259 0.1844 0.4449 0.032 Uiso 1 1 calc R . .
H85B H 0.3144 0.1422 0.4840 0.032 Uiso 1 1 calc R . .
H85C H 0.3130 0.1115 0.4368 0.032 Uiso 1 1 calc R . .
C86 C 0.38480(5) 0.05981(6) 0.49372(5) 0.0223(2) Uani 1 1 d . . .
H86A H 0.3696 0.0290 0.4718 0.033 Uiso 1 1 calc R . .
H86B H 0.3682 0.0605 0.5182 0.033 Uiso 1 1 calc R . .
H86C H 0.4183 0.0482 0.5047 0.033 Uiso 1 1 calc R . .
N1Y N 0.34522(15) 0.1092(2) 0.24996(17) 0.1348(17) Uani 1 1 d . . .
C1Y C 0.31879(13) 0.13403(17) 0.26630(12) 0.0749(9) Uani 1 1 d . . .
C2Y C 0.28263(13) 0.16447(13) 0.28560(12) 0.0802(10) Uani 1 1 d . . .
H2Y1 H 0.2694 0.2006 0.2675 0.120 Uiso 1 1 calc R . .
H2Y2 H 0.2970 0.1789 0.3154 0.120 Uiso 1 1 calc R . .
H2Y3 H 0.2570 0.1344 0.2869 0.120 Uiso 1 1 calc R . .
N1S N 0.33162(9) 0.73288(12) 0.32861(10) 0.0679(7) Uani 1 1 d . . .
C1S C 0.2860(2) 0.7261(3) 0.3357(2) 0.070 Uiso 0.628(4) 1 d P B 1
C2S C 0.24828(18) 0.7200(3) 0.34119(18) 0.070 Uiso 0.628(4) 1 d P B 1
H2S1 H 0.2480 0.7278 0.3722 0.105 Uiso 0.628(4) 1 calc PR B 1
H2S2 H 0.2374 0.6769 0.3334 0.105 Uiso 0.628(4) 1 calc PR B 1
H2S3 H 0.2270 0.7499 0.3227 0.105 Uiso 0.628(4) 1 calc PR B 1
C1S' C 0.2785(2) 0.7401(3) 0.3173(3) 0.050 Uiso 0.372(4) 1 d P B 2
C2S' C 0.2400(2) 0.7457(3) 0.3089(2) 0.050 Uiso 0.372(4) 1 d P B 2
H2S4 H 0.2315 0.7763 0.2849 0.075 Uiso 0.372(4) 1 calc PR B 2
H2S5 H 0.2287 0.7608 0.3347 0.075 Uiso 0.372(4) 1 calc PR B 2
H2S6 H 0.2250 0.7052 0.2995 0.075 Uiso 0.372(4) 1 calc PR B 2
C1R C 0.2046(2) 0.6631(3) 0.41738(18) 0.070 Uiso 0.50 1 d PD C 2
N1R N 0.22397(18) 0.6906(3) 0.44654(17) 0.070 Uiso 0.50 1 d PD C 2
C2R C 0.1783(2) 0.6280(3) 0.38119(19) 0.070 Uiso 0.50 1 d PD C 2
H2RA H 0.1840 0.5829 0.3867 0.105 Uiso 0.50 1 calc PR C 2
H2RB H 0.1886 0.6400 0.3542 0.105 Uiso 0.50 1 calc PR C 2
H2RC H 0.1442 0.6369 0.3778 0.105 Uiso 0.50 1 calc PR C 2
N1T N 0.16913(19) 0.8372(3) 0.4295(2) 0.070 Uiso 0.50 1 d PD D 1
C1T C 0.1982(2) 0.8015(3) 0.4375(2) 0.070 Uiso 0.50 1 d PD D 1
C2T C 0.2338(2) 0.7535(3) 0.4487(2) 0.070 Uiso 0.50 1 d PD D 1
H2T1 H 0.2307 0.7333 0.4763 0.105 Uiso 0.50 1 calc PR D 1
H2T2 H 0.2656 0.7725 0.4524 0.105 Uiso 0.50 1 calc PR D 1
H2T3 H 0.2295 0.7221 0.4252 0.105 Uiso 0.50 1 calc PR D 1
N1X N 0.0656(2) 0.7192(3) 0.3361(3) 0.0819(19) Uani 0.488(5) 1 d P E 2
C1X C 0.0580(2) 0.6869(3) 0.3058(2) 0.0518(12) Uani 0.488(5) 1 d P E 2
C2X C 0.0491(2) 0.6432(4) 0.2703(2) 0.0727(19) Uani 0.488(5) 1 d P E 2
H2XA H 0.0417 0.6661 0.2424 0.109 Uiso 0.488(5) 1 calc PR E 2
H2XB H 0.0220 0.6164 0.2729 0.109 Uiso 0.488(5) 1 calc PR E 2
H2XC H 0.0774 0.6171 0.2714 0.109 Uiso 0.488(5) 1 calc PR E 2
N1X' N 0.03819(18) 0.7152(3) 0.3068(3) 0.091(2) Uani 0.512(5) 1 d P E 1
C1X' C 0.07804(18) 0.7209(3) 0.3120(2) 0.0567(14) Uani 0.512(5) 1 d P E 1
C2X' C 0.12831(17) 0.7319(3) 0.3184(2) 0.0730(19) Uani 0.512(5) 1 d P E 1
H2X1 H 0.1359 0.7465 0.2908 0.109 Uiso 0.512(5) 1 calc PR E 1
H2X2 H 0.1456 0.6928 0.3277 0.109 Uiso 0.512(5) 1 calc PR E 1
H2X3 H 0.1378 0.7640 0.3412 0.109 Uiso 0.512(5) 1 calc PR E 1
C1T' C 0.17587(18) 0.8336(3) 0.41313(18) 0.0498(11) Uiso 0.50 1 d P F 2
N1T' N 0.1800(2) 0.8547(3) 0.4489(2) 0.0711(14) Uiso 0.50 1 d P F 2
C2T' C 0.17091(19) 0.8067(3) 0.37159(18) 0.0567(12) Uiso 0.50 1 d P F 2
H2T4 H 0.1992 0.7814 0.3705 0.085 Uiso 0.50 1 calc PR F 2
H2T5 H 0.1675 0.8399 0.3493 0.085 Uiso 0.50 1 calc PR F 2
H2T6 H 0.1426 0.7797 0.3657 0.085 Uiso 0.50 1 calc PR F 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'
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'
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
O5 Zn1 O3 102.78(4) . . ?
O5 Zn1 N4 83.02(4) . . ?
O3 Zn1 N4 121.50(4) . . ?
O5 Zn1 N3 120.52(4) . . ?
O3 Zn1 N3 83.24(4) . . ?
N4 Zn1 N3 143.03(4) . . ?
C1 O1 Zn2 129.21(7) . . ?
C7 N1 C16 119.76(10) . . ?
C7 N1 Zn2 125.71(8) . . ?
C16 N1 Zn2 112.88(8) . . ?
O1 C1 C2 121.14(10) . . ?
O1 C1 C6 121.13(10) . . ?
C2 C1 C6 117.73(11) . . ?
O3 Zn2 O2 104.52(4) . . ?
O3 Zn2 O1 92.80(3) . . ?
O2 Zn2 O1 101.59(4) . . ?
O3 Zn2 N2 104.41(4) . . ?
O2 Zn2 N2 89.82(4) . . ?
O1 Zn2 N2 156.36(4) . . ?
O3 Zn2 N1 117.75(4) . . ?
O2 Zn2 N1 137.37(4) . . ?
O1 Zn2 N1 82.42(4) . . ?
N2 Zn2 N1 75.29(4) . . ?
C28 O2 Zn2 126.40(7) . . ?
C22 N2 C21 120.85(10) . . ?
C22 N2 Zn2 123.78(8) . . ?
C21 N2 Zn2 114.93(8) . . ?
C3 C2 C1 118.17(11) . . ?
C3 C2 C8 121.30(10) . . ?
C1 C2 C8 120.52(10) . . ?
O5 Zn3 O7 101.33(4) . . ?
O5 Zn3 O8 94.85(4) . . ?
O7 Zn3 O8 100.73(3) . . ?
O5 Zn3 N5 103.84(4) . . ?
O7 Zn3 N5 88.14(4) . . ?
O8 Zn3 N5 157.37(4) . . ?
O5 Zn3 N6 118.26(4) . . ?
O7 Zn3 N6 139.68(4) . . ?
O8 Zn3 N6 84.09(4) . . ?
N5 Zn3 N6 75.92(4) . . ?
C2 C3 C4 124.87(11) . . ?
C37 O3 Zn1 113.81(7) . . ?
C37 O3 Zn2 116.42(7) . . ?
Zn1 O3 Zn2 121.95(4) . . ?
C38 N3 C42 120.54(10) . . ?
C38 N3 Zn1 112.23(7) . . ?
C42 N3 Zn1 127.07(8) . . ?
C5 C4 C3 116.33(11) . . ?
C5 C4 C12 120.42(11) . . ?
C3 C4 C12 123.20(11) . . ?
C49 N4 C45 120.67(11) . . ?
C49 N4 Zn1 127.14(8) . . ?
C45 N4 Zn1 112.09(8) . . ?
C4 C5 C6 121.93(11) . . ?
C44 O5 Zn3 116.77(7) . . ?
C44 O5 Zn1 113.56(7) . . ?
Zn3 O5 Zn1 121.80(4) . . ?
C57 N5 C66 120.71(10) . . ?
C57 N5 Zn3 124.60(8) . . ?
C66 N5 Zn3 114.63(7) . . ?
C5 C6 C1 120.93(10) . . ?
C5 C6 C7 115.89(11) . . ?
C1 C6 C7 123.13(11) . . ?
C72 N6 C71 118.33(10) . . ?
C72 N6 Zn3 124.57(9) . . ?
C71 N6 Zn3 114.23(7) . . ?
N1 C7 C6 125.78(11) . . ?
C51 O7 Zn3 128.71(7) . . ?
C11 C8 C10 106.62(11) . . ?
C11 C8 C2 112.26(11) . . ?
C10 C8 C2 110.53(10) . . ?
C11 C8 C9 107.74(10) . . ?
C10 C8 C9 110.25(11) . . ?
C2 C8 C9 109.38(11) . . ?
C78 O8 Zn3 126.39(8) . . ?
C13 C12 C4 109.64(12) . . ?
C13 C12 C15 108.20(14) . . ?
C4 C12 C15 112.10(12) . . ?
C13 C12 C14 108.90(14) . . ?
C4 C12 C14 110.32(11) . . ?
C15 C12 C14 107.60(14) . . ?
C17 C16 C21 119.82(11) . . ?
C17 C16 N1 125.01(12) . . ?
C21 C16 N1 115.14(10) . . ?
C18 C17 C16 119.73(13) . . ?
C19 C18 C17 120.39(13) . . ?
C18 C19 C20 120.42(12) . . ?
C19 C20 C21 119.54(12) . . ?
C20 C21 C16 120.05(11) . . ?
C20 C21 N2 125.08(12) . . ?
C16 C21 N2 114.87(10) . . ?
N2 C22 C23 125.78(10) . . ?
C24 C23 C28 120.94(11) . . ?
C24 C23 C22 114.45(10) . . ?
C28 C23 C22 124.61(10) . . ?
C25 C24 C23 122.61(10) . . ?
C24 C25 C26 116.05(11) . . ?
C24 C25 C29 120.44(11) . . ?
C26 C25 C29 123.51(12) . . ?
C27 C26 C25 124.77(11) . . ?
C26 C27 C28 118.79(10) . . ?
C26 C27 C33 120.22(11) . . ?
C28 C27 C33 120.97(10) . . ?
O2 C28 C23 122.29(11) . . ?
O2 C28 C27 120.98(10) . . ?
C23 C28 C27 116.70(10) . . ?
C30 C29 C32' 132.2(4) . . ?
C30 C29 C31 111.88(18) . . ?
C32' C29 C31 52.9(4) . . ?
C30 C29 C25 110.70(13) . . ?
C32' C29 C25 116.8(4) . . ?
C31 C29 C25 113.25(12) . . ?
C30 C29 C30' 34.7(4) . . ?
C32' C29 C30' 114.0(5) . . ?
C31 C29 C30' 129.6(5) . . ?
C25 C29 C30' 114.7(5) . . ?
C30 C29 C31' 69.2(4) . . ?
C32' C29 C31' 105.6(5) . . ?
C31 C29 C31' 53.7(4) . . ?
C25 C29 C31' 100.7(5) . . ?
C30' C29 C31' 102.4(5) . . ?
C30 C29 C32 107.80(19) . . ?
C32' C29 C32 54.0(4) . . ?
C31 C29 C32 106.04(14) . . ?
C25 C29 C32 106.79(15) . . ?
C30' C29 C32 73.9(4) . . ?
C31' C29 C32 151.2(5) . . ?
C36 C33 C35 105.99(10) . . ?
C36 C33 C34 108.79(10) . . ?
C35 C33 C34 108.51(10) . . ?
C36 C33 C27 111.77(10) . . ?
C35 C33 C27 112.59(10) . . ?
C34 C33 C27 109.07(10) . . ?
O3 C37 C38 112.80(10) . . ?
N3 C38 C39 121.33(11) . . ?
N3 C38 C37 116.81(10) . . ?
C39 C38 C37 121.85(11) . . ?
C40 C39 C38 118.53(12) . . ?
C39 C40 C41 119.72(12) . . ?
C40 C41 C42 118.90(12) . . ?
N3 C42 C41 120.96(12) . . ?
N3 C42 C43 117.27(10) . . ?
C41 C42 C43 121.77(11) . . ?
O4 C43 C42 112.62(10) . . ?
O5 C44 C45 112.37(9) . . ?
N4 C45 C46 120.99(12) . . ?
N4 C45 C44 116.72(10) . . ?
C46 C45 C44 122.29(11) . . ?
C47 C46 C45 118.73(13) . . ?
C46 C47 C48 119.66(13) . . ?
C47 C48 C49 118.94(13) . . ?
N4 C49 C48 120.96(12) . . ?
N4 C49 C50 117.60(11) . . ?
C48 C49 C50 121.44(12) . . ?
O6 C50 C49 112.44(10) . . ?
O7 C51 C56 123.13(9) . . ?
O7 C51 C52 120.03(10) . . ?
C56 C51 C52 116.80(9) . . ?
C53 C52 C51 119.08(10) . . ?
C53 C52 C58 120.43(9) . . ?
C51 C52 C58 120.47(9) . . ?
C52 C53 C54 124.50(10) . . ?
C55 C54 C53 116.41(10) . . ?
C55 C54 C62 120.91(11) . . ?
C53 C54 C62 122.63(10) . . ?
C54 C55 C56 122.26(11) . . ?
C55 C56 C51 120.77(10) . . ?
C55 C56 C57 115.01(10) . . ?
C51 C56 C57 124.16(9) . . ?
N5 C57 C56 125.37(11) . . ?
C52 C58 C59 110.60(9) . . ?
C52 C58 C61 112.00(9) . . ?
C59 C58 C61 107.19(10) . . ?
C52 C58 C60 109.04(9) . . ?
C59 C58 C60 109.76(9) . . ?
C61 C58 C60 108.21(9) . . ?
C63 C62 C54 109.97(10) . . ?
C63 C62 C64 109.69(13) . . ?
C54 C62 C64 109.04(11) . . ?
C63 C62 C65 108.22(12) . . ?
C54 C62 C65 111.86(11) . . ?
C64 C62 C65 108.02(11) . . ?
C67 C66 C71 119.63(10) . . ?
C67 C66 N5 126.01(10) . . ?
C71 C66 N5 114.36(10) . . ?
C66 C67 C68 119.95(11) . . ?
C69 C68 C67 120.60(12) . . ?
C68 C69 C70 120.08(11) . . ?
C69 C70 C71 119.87(11) . . ?
C70 C71 N6 124.52(10) . . ?
C70 C71 C66 119.83(11) . . ?
N6 C71 C66 115.64(9) . . ?
N6 C72 C73 126.66(11) . . ?
C74 C73 C78 121.51(11) . . ?
C74 C73 C72 114.44(11) . . ?
C78 C73 C72 123.83(11) . . ?
C75 C74 C73 121.63(12) . . ?
C74 C75 C76 116.53(11) . . ?
C74 C75 C79 122.75(13) . . ?
C76 C75 C79 120.66(12) . . ?
C77 C76 C75 125.05(12) . . ?
C76 C77 C78 118.09(11) . . ?
C76 C77 C83 121.01(11) . . ?
C78 C77 C83 120.90(10) . . ?
O8 C78 C73 121.24(10) . . ?
O8 C78 C77 121.57(10) . . ?
C73 C78 C77 117.19(10) . . ?
C81 C79 C80 108.92(14) . . ?
C81 C79 C75 112.50(13) . . ?
C80 C79 C75 110.08(12) . . ?
C81 C79 C82 108.12(15) . . ?
C80 C79 C82 108.15(14) . . ?
C75 C79 C82 108.96(12) . . ?
C84 C83 C77 109.38(10) . . ?
C84 C83 C86 107.63(11) . . ?
C77 C83 C86 112.01(10) . . ?
C84 C83 C85 109.64(10) . . ?
C77 C83 C85 111.15(10) . . ?
C86 C83 C85 106.93(10) . . ?
N1Y C1Y C2Y 176.8(5) . . ?
C1S N1S C1S' 25.3(3) . . ?
C2S C1S N1S 179.2(7) . . ?
C2S' C1S' N1S 179.5(9) . . ?
N1R C1R C2R 177.6(7) . . ?
N1T C1T C2T 177.0(8) . . ?
N1X C1X C2X 175.9(7) . . ?
N1X' C1X' C2X' 176.8(7) . . ?
N1T' C1T' C2T' 178.0(6) . . ?
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 O5 1.9723(8) . ?
Zn1 O3 1.9752(9) . ?
Zn1 N4 2.0282(10) . ?
Zn1 N3 2.0362(10) . ?
O1 C1 1.3165(15) . ?
O1 Zn2 2.0330(8) . ?
N1 C7 1.2913(16) . ?
N1 C16 1.4164(15) . ?
N1 Zn2 2.1685(11) . ?
C1 C2 1.4304(16) . ?
C1 C6 1.4332(16) . ?
Zn2 O3 1.9791(8) . ?
Zn2 O2 1.9852(9) . ?
Zn2 N2 2.0946(10) . ?
O2 C28 1.3045(14) . ?
N2 C22 1.2864(16) . ?
N2 C21 1.4124(16) . ?
C2 C3 1.3959(17) . ?
C2 C8 1.5413(17) . ?
Zn3 O5 1.9678(9) . ?
Zn3 O7 1.9732(8) . ?
Zn3 O8 2.0611(9) . ?
Zn3 N5 2.1190(10) . ?
Zn3 N6 2.1203(10) . ?
C3 C4 1.4086(18) . ?
O3 C37 1.4058(14) . ?
N3 C38 1.3397(16) . ?
N3 C42 1.3460(15) . ?
C4 C5 1.3863(17) . ?
C4 C12 1.5335(18) . ?
O4 C43 1.4163(15) . ?
N4 C49 1.3385(16) . ?
N4 C45 1.3445(15) . ?
C5 C6 1.4079(18) . ?
O5 C44 1.4000(15) . ?
N5 C57 1.2924(14) . ?
N5 C66 1.4170(14) . ?
C6 C7 1.4472(16) . ?
O6 C50 1.4210(17) . ?
N6 C72 1.2978(15) . ?
N6 C71 1.4116(16) . ?
O7 C51 1.3002(13) . ?
C8 C11 1.5340(18) . ?
C8 C10 1.5385(18) . ?
C8 C9 1.5427(19) . ?
O8 C78 1.3186(14) . ?
C12 C13 1.527(2) . ?
C12 C15 1.535(2) . ?
C12 C14 1.539(2) . ?
C16 C17 1.3990(18) . ?
C16 C21 1.4072(18) . ?
C17 C18 1.3956(18) . ?
C18 C19 1.392(2) . ?
C19 C20 1.3954(19) . ?
C20 C21 1.4005(16) . ?
C22 C23 1.4459(17) . ?
C23 C24 1.4065(17) . ?
C23 C28 1.4385(15) . ?
C24 C25 1.3806(18) . ?
C25 C26 1.4132(16) . ?
C25 C29 1.5288(19) . ?
C26 C27 1.3884(17) . ?
C27 C28 1.4450(17) . ?
C27 C33 1.5463(15) . ?
C29 C30 1.495(3) . ?
C29 C32' 1.506(4) . ?
C29 C31 1.516(2) . ?
C29 C30' 1.540(4) . ?
C29 C31' 1.589(5) . ?
C29 C32 1.595(3) . ?
C33 C36 1.5381(17) . ?
C33 C35 1.5390(18) . ?
C33 C34 1.5416(19) . ?
C37 C38 1.5138(16) . ?
C38 C39 1.3958(16) . ?
C39 C40 1.3872(19) . ?
C40 C41 1.389(2) . ?
C41 C42 1.3914(17) . ?
C42 C43 1.5154(18) . ?
C44 C45 1.5084(17) . ?
C45 C46 1.3912(18) . ?
C46 C47 1.385(2) . ?
C47 C48 1.387(2) . ?
C48 C49 1.389(2) . ?
C49 C50 1.5123(18) . ?
C51 C56 1.4334(16) . ?
C51 C52 1.4409(15) . ?
C52 C53 1.3906(15) . ?
C52 C58 1.5347(16) . ?
C53 C54 1.4037(17) . ?
C54 C55 1.3833(16) . ?
C54 C62 1.5335(16) . ?
C55 C56 1.4156(15) . ?
C56 C57 1.4440(15) . ?
C58 C59 1.5367(17) . ?
C58 C61 1.5391(15) . ?
C58 C60 1.5396(16) . ?
C62 C63 1.533(2) . ?
C62 C64 1.534(2) . ?
C62 C65 1.5384(19) . ?
C66 C67 1.3920(17) . ?
C66 C71 1.4124(15) . ?
C67 C68 1.3934(16) . ?
C68 C69 1.3905(17) . ?
C69 C70 1.3913(18) . ?
C70 C71 1.4006(16) . ?
C72 C73 1.4336(18) . ?
C73 C74 1.4195(17) . ?
C73 C78 1.4246(17) . ?
C74 C75 1.372(2) . ?
C75 C76 1.4104(19) . ?
C75 C79 1.5353(18) . ?
C76 C77 1.3943(16) . ?
C77 C78 1.4390(16) . ?
C77 C83 1.5371(17) . ?
C79 C81 1.518(3) . ?
C79 C80 1.534(2) . ?
C79 C82 1.546(3) . ?
C83 C84 1.5356(18) . ?
C83 C86 1.5381(18) . ?
C83 C85 1.5388(16) . ?
N1Y C1Y 1.129(5) . ?
C1Y C2Y 1.455(4) . ?
N1S C1S 1.379(6) . ?
N1S C1S' 1.497(7) . ?
C1S C2S 1.138(7) . ?
C1S' C2S' 1.088(9) . ?
C1R N1R 1.123(4) . ?
C1R C2R 1.426(4) . ?
N1T C1T 1.114(4) . ?
C1T C2T 1.434(4) . ?
N1X C1X 1.149(9) . ?
C1X C2X 1.423(9) . ?
N1X' C1X' 1.127(7) . ?
C1X' C2X' 1.433(7) . ?
C1T' N1T' 1.183(8) . ?
C1T' C2T' 1.393(7) . ?
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
Zn2 O1 C1 C2 -144.64(9) . . . . ?
Zn2 O1 C1 C6 36.44(16) . . . . ?
C1 O1 Zn2 O3 -157.35(10) . . . . ?
C1 O1 Zn2 O2 97.20(10) . . . . ?
C1 O1 Zn2 N2 -20.21(17) . . . . ?
C1 O1 Zn2 N1 -39.72(10) . . . . ?
C7 N1 Zn2 O3 116.78(10) . . . . ?
C16 N1 Zn2 O3 -78.04(9) . . . . ?
C7 N1 Zn2 O2 -71.31(12) . . . . ?
C16 N1 Zn2 O2 93.87(9) . . . . ?
C7 N1 Zn2 O1 27.59(10) . . . . ?
C16 N1 Zn2 O1 -167.23(9) . . . . ?
C7 N1 Zn2 N2 -144.45(11) . . . . ?
C16 N1 Zn2 N2 20.73(8) . . . . ?
O3 Zn2 O2 C28 76.52(9) . . . . ?
O1 Zn2 O2 C28 172.53(9) . . . . ?
N2 Zn2 O2 C28 -28.32(9) . . . . ?
N1 Zn2 O2 C28 -96.09(10) . . . . ?
O3 Zn2 N2 C22 -95.37(10) . . . . ?
O2 Zn2 N2 C22 9.58(10) . . . . ?
O1 Zn2 N2 C22 129.17(11) . . . . ?
N1 Zn2 N2 C22 149.18(11) . . . . ?
O3 Zn2 N2 C21 92.19(9) . . . . ?
O2 Zn2 N2 C21 -162.86(9) . . . . ?
O1 Zn2 N2 C21 -43.27(15) . . . . ?
N1 Zn2 N2 C21 -23.26(8) . . . . ?
O1 C1 C2 C3 -177.34(11) . . . . ?
C6 C1 C2 C3 1.61(17) . . . . ?
O1 C1 C2 C8 1.95(17) . . . . ?
C6 C1 C2 C8 -179.10(11) . . . . ?
C1 C2 C3 C4 -0.16(19) . . . . ?
C8 C2 C3 C4 -179.44(12) . . . . ?
O5 Zn1 O3 C37 -129.20(8) . . . . ?
N4 Zn1 O3 C37 141.21(8) . . . . ?
N3 Zn1 O3 C37 -9.36(8) . . . . ?
O5 Zn1 O3 Zn2 82.78(5) . . . . ?
N4 Zn1 O3 Zn2 -6.81(7) . . . . ?
N3 Zn1 O3 Zn2 -157.38(5) . . . . ?
O2 Zn2 O3 C37 42.27(9) . . . . ?
O1 Zn2 O3 C37 -60.47(8) . . . . ?
N2 Zn2 O3 C37 135.89(8) . . . . ?
N1 Zn2 O3 C37 -143.38(8) . . . . ?
O2 Zn2 O3 Zn1 -170.48(5) . . . . ?
O1 Zn2 O3 Zn1 86.78(5) . . . . ?
N2 Zn2 O3 Zn1 -76.86(6) . . . . ?
N1 Zn2 O3 Zn1 3.87(6) . . . . ?
O5 Zn1 N3 C38 109.68(8) . . . . ?
O3 Zn1 N3 C38 8.80(8) . . . . ?
N4 Zn1 N3 C38 -127.05(9) . . . . ?
O5 Zn1 N3 C42 -74.89(11) . . . . ?
O3 Zn1 N3 C42 -175.77(10) . . . . ?
N4 Zn1 N3 C42 48.38(13) . . . . ?
C2 C3 C4 C5 -0.72(19) . . . . ?
C2 C3 C4 C12 -178.52(12) . . . . ?
O5 Zn1 N4 C49 -173.68(11) . . . . ?
O3 Zn1 N4 C49 -72.94(11) . . . . ?
N3 Zn1 N4 C49 52.84(13) . . . . ?
O5 Zn1 N4 C45 9.91(8) . . . . ?
O3 Zn1 N4 C45 110.65(8) . . . . ?
N3 Zn1 N4 C45 -123.57(9) . . . . ?
C3 C4 C5 C6 0.08(19) . . . . ?
C12 C4 C5 C6 177.95(12) . . . . ?
O7 Zn3 O5 C44 38.42(8) . . . . ?
O8 Zn3 O5 C44 -63.55(8) . . . . ?
N5 Zn3 O5 C44 129.30(8) . . . . ?
N6 Zn3 O5 C44 -149.44(8) . . . . ?
O7 Zn3 O5 Zn1 -174.49(5) . . . . ?
O8 Zn3 O5 Zn1 83.54(5) . . . . ?
N5 Zn3 O5 Zn1 -83.61(5) . . . . ?
N6 Zn3 O5 Zn1 -2.35(7) . . . . ?
O3 Zn1 O5 C44 -134.69(8) . . . . ?
N4 Zn1 O5 C44 -13.89(8) . . . . ?
N3 Zn1 O5 C44 135.67(8) . . . . ?
O3 Zn1 O5 Zn3 77.26(5) . . . . ?
N4 Zn1 O5 Zn3 -161.94(6) . . . . ?
N3 Zn1 O5 Zn3 -12.38(7) . . . . ?
O5 Zn3 N5 C57 -86.37(10) . . . . ?
O7 Zn3 N5 C57 14.85(10) . . . . ?
O8 Zn3 N5 C57 128.81(11) . . . . ?
N6 Zn3 N5 C57 157.47(11) . . . . ?
O5 Zn3 N5 C66 96.49(8) . . . . ?
O7 Zn3 N5 C66 -162.30(8) . . . . ?
O8 Zn3 N5 C66 -48.33(14) . . . . ?
N6 Zn3 N5 C66 -19.68(8) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C4 C5 C6 C7 -176.07(12) . . . . ?
O1 C1 C6 C5 176.71(11) . . . . ?
C2 C1 C6 C5 -2.24(18) . . . . ?
O1 C1 C6 C7 -6.00(18) . . . . ?
C2 C1 C6 C7 175.05(11) . . . . ?
O5 Zn3 N6 C72 120.39(10) . . . . ?
O7 Zn3 N6 C72 -71.58(12) . . . . ?
O8 Zn3 N6 C72 28.05(11) . . . . ?
N5 Zn3 N6 C72 -141.26(11) . . . . ?
O5 Zn3 N6 C71 -79.21(9) . . . . ?
O7 Zn3 N6 C71 88.82(9) . . . . ?
O8 Zn3 N6 C71 -171.55(8) . . . . ?
N5 Zn3 N6 C71 19.14(8) . . . . ?
C16 N1 C7 C6 -178.42(12) . . . . ?
Zn2 N1 C7 C6 -14.17(18) . . . . ?
C5 C6 C7 N1 173.71(13) . . . . ?
C1 C6 C7 N1 -3.7(2) . . . . ?
O5 Zn3 O7 C51 77.04(10) . . . . ?
O8 Zn3 O7 C51 174.26(10) . . . . ?
N5 Zn3 O7 C51 -26.71(10) . . . . ?
N6 Zn3 O7 C51 -92.23(11) . . . . ?
C3 C2 C8 C11 -5.49(17) . . . . ?
C1 C2 C8 C11 175.25(11) . . . . ?
C3 C2 C8 C10 -124.38(13) . . . . ?
C1 C2 C8 C10 56.35(15) . . . . ?
C3 C2 C8 C9 114.05(13) . . . . ?
C1 C2 C8 C9 -65.21(14) . . . . ?
O5 Zn3 O8 C78 -157.98(9) . . . . ?
O7 Zn3 O8 C78 99.50(9) . . . . ?
N5 Zn3 O8 C78 -12.13(15) . . . . ?
N6 Zn3 O8 C78 -40.01(9) . . . . ?
C5 C4 C12 C13 -62.61(18) . . . . ?
C3 C4 C12 C13 115.11(16) . . . . ?
C5 C4 C12 C15 177.21(14) . . . . ?
C3 C4 C12 C15 -5.07(19) . . . . ?
C5 C4 C12 C14 57.32(17) . . . . ?
C3 C4 C12 C14 -124.96(15) . . . . ?
C7 N1 C16 C17 -31.44(19) . . . . ?
Zn2 N1 C16 C17 162.40(11) . . . . ?
C7 N1 C16 C21 150.58(12) . . . . ?
Zn2 N1 C16 C21 -15.58(13) . . . . ?
C21 C16 C17 C18 0.8(2) . . . . ?
N1 C16 C17 C18 -177.14(13) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C19 C20 C21 C16 2.3(2) . . . . ?
C19 C20 C21 N2 -178.21(13) . . . . ?
C17 C16 C21 C20 -2.47(19) . . . . ?
N1 C16 C21 C20 175.62(12) . . . . ?
C17 C16 C21 N2 177.97(12) . . . . ?
N1 C16 C21 N2 -3.93(16) . . . . ?
C22 N2 C21 C20 30.45(19) . . . . ?
Zn2 N2 C21 C20 -156.87(11) . . . . ?
C22 N2 C21 C16 -150.02(12) . . . . ?
Zn2 N2 C21 C16 22.66(13) . . . . ?
C21 N2 C22 C23 179.73(11) . . . . ?
Zn2 N2 C22 C23 7.72(18) . . . . ?
N2 C22 C23 C24 165.49(12) . . . . ?
N2 C22 C23 C28 -15.0(2) . . . . ?
C28 C23 C24 C25 4.47(19) . . . . ?
C22 C23 C24 C25 -176.03(12) . . . . ?
C23 C24 C25 C26 -2.28(19) . . . . ?
C23 C24 C25 C29 177.61(13) . . . . ?
C24 C25 C26 C27 -0.77(19) . . . . ?
C29 C25 C26 C27 179.35(13) . . . . ?
C25 C26 C27 C28 1.58(18) . . . . ?
C25 C26 C27 C33 -177.09(11) . . . . ?
Zn2 O2 C28 C23 29.73(15) . . . . ?
Zn2 O2 C28 C27 -152.29(8) . . . . ?
C24 C23 C28 O2 174.63(11) . . . . ?
C22 C23 C28 O2 -4.81(18) . . . . ?
C24 C23 C28 C27 -3.43(16) . . . . ?
C22 C23 C28 C27 177.12(11) . . . . ?
C26 C27 C28 O2 -177.54(11) . . . . ?
C33 C27 C28 O2 1.11(16) . . . . ?
C26 C27 C28 C23 0.55(16) . . . . ?
C33 C27 C28 C23 179.21(10) . . . . ?
C24 C25 C29 C30 -53.5(2) . . . . ?
C26 C25 C29 C30 126.4(2) . . . . ?
C24 C25 C29 C32' 121.2(4) . . . . ?
C26 C25 C29 C32' -58.9(5) . . . . ?
C24 C25 C29 C31 179.97(14) . . . . ?
C26 C25 C29 C31 -0.1(2) . . . . ?
C24 C25 C29 C30' -15.9(5) . . . . ?
C26 C25 C29 C30' 163.9(5) . . . . ?
C24 C25 C29 C31' -125.1(4) . . . . ?
C26 C25 C29 C31' 54.8(4) . . . . ?
C24 C25 C29 C32 63.63(19) . . . . ?
C26 C25 C29 C32 -116.49(16) . . . . ?
C26 C27 C33 C36 -128.10(12) . . . . ?
C28 C27 C33 C36 53.27(15) . . . . ?
C26 C27 C33 C35 -8.93(15) . . . . ?
C28 C27 C33 C35 172.43(10) . . . . ?
C26 C27 C33 C34 111.57(13) . . . . ?
C28 C27 C33 C34 -67.07(13) . . . . ?
Zn1 O3 C37 C38 8.25(12) . . . . ?
Zn2 O3 C37 C38 158.13(8) . . . . ?
C42 N3 C38 C39 -1.42(18) . . . . ?
Zn1 N3 C38 C39 174.34(10) . . . . ?
C42 N3 C38 C37 177.57(11) . . . . ?
Zn1 N3 C38 C37 -6.67(13) . . . . ?
O3 C37 C38 N3 -0.85(15) . . . . ?
O3 C37 C38 C39 178.14(11) . . . . ?
N3 C38 C39 C40 0.7(2) . . . . ?
C37 C38 C39 C40 -178.29(13) . . . . ?
C38 C39 C40 C41 0.5(2) . . . . ?
C39 C40 C41 C42 -0.9(2) . . . . ?
C38 N3 C42 C41 1.03(18) . . . . ?
Zn1 N3 C42 C41 -174.05(10) . . . . ?
C38 N3 C42 C43 -179.68(11) . . . . ?
Zn1 N3 C42 C43 5.24(16) . . . . ?
C40 C41 C42 N3 0.1(2) . . . . ?
C40 C41 C42 C43 -179.14(13) . . . . ?
N3 C42 C43 O4 7.68(17) . . . . ?
C41 C42 C43 O4 -173.03(12) . . . . ?
Zn3 O5 C44 C45 164.71(8) . . . . ?
Zn1 O5 C44 C45 14.96(12) . . . . ?
C49 N4 C45 C46 -1.27(18) . . . . ?
Zn1 N4 C45 C46 175.41(10) . . . . ?
C49 N4 C45 C44 178.95(11) . . . . ?
Zn1 N4 C45 C44 -4.38(13) . . . . ?
O5 C44 C45 N4 -6.83(15) . . . . ?
O5 C44 C45 C46 173.39(12) . . . . ?
N4 C45 C46 C47 -0.4(2) . . . . ?
C44 C45 C46 C47 179.34(13) . . . . ?
C45 C46 C47 C48 1.5(2) . . . . ?
C46 C47 C48 C49 -0.9(2) . . . . ?
C45 N4 C49 C48 1.88(19) . . . . ?
Zn1 N4 C49 C48 -174.26(10) . . . . ?
C45 N4 C49 C50 -178.83(11) . . . . ?
Zn1 N4 C49 C50 5.03(16) . . . . ?
C47 C48 C49 N4 -0.8(2) . . . . ?
C47 C48 C49 C50 179.97(14) . . . . ?
N4 C49 C50 O6 2.77(16) . . . . ?
C48 C49 C50 O6 -177.94(12) . . . . ?
Zn3 O7 C51 C56 23.17(16) . . . . ?
Zn3 O7 C51 C52 -159.34(8) . . . . ?
O7 C51 C52 C53 178.43(11) . . . . ?
C56 C51 C52 C53 -3.92(16) . . . . ?
O7 C51 C52 C58 -3.34(16) . . . . ?
C56 C51 C52 C58 174.31(10) . . . . ?
C51 C52 C53 C54 3.42(18) . . . . ?
C58 C52 C53 C54 -174.81(11) . . . . ?
C52 C53 C54 C55 0.39(18) . . . . ?
C52 C53 C54 C62 177.98(12) . . . . ?
C53 C54 C55 C56 -3.60(18) . . . . ?
C62 C54 C55 C56 178.77(11) . . . . ?
C54 C55 C56 C51 2.97(18) . . . . ?
C54 C55 C56 C57 -179.68(11) . . . . ?
O7 C51 C56 C55 178.50(11) . . . . ?
C52 C51 C56 C55 0.93(16) . . . . ?
O7 C51 C56 C57 1.40(18) . . . . ?
C52 C51 C56 C57 -176.17(11) . . . . ?
C66 N5 C57 C56 176.93(11) . . . . ?
Zn3 N5 C57 C56 -0.05(17) . . . . ?
C55 C56 C57 N5 169.95(12) . . . . ?
C51 C56 C57 N5 -12.81(19) . . . . ?
C53 C52 C58 C59 -116.97(12) . . . . ?
C51 C52 C58 C59 64.82(13) . . . . ?
C53 C52 C58 C61 2.52(15) . . . . ?
C51 C52 C58 C61 -175.69(10) . . . . ?
C53 C52 C58 C60 122.25(11) . . . . ?
C51 C52 C58 C60 -55.96(13) . . . . ?
C55 C54 C62 C63 -57.97(17) . . . . ?
C53 C54 C62 C63 124.55(14) . . . . ?
C55 C54 C62 C64 62.33(16) . . . . ?
C53 C54 C62 C64 -115.15(14) . . . . ?
C55 C54 C62 C65 -178.25(13) . . . . ?
C53 C54 C62 C65 4.26(18) . . . . ?
C57 N5 C66 C67 19.23(19) . . . . ?
Zn3 N5 C66 C67 -163.50(10) . . . . ?
C57 N5 C66 C71 -159.87(11) . . . . ?
Zn3 N5 C66 C71 17.40(13) . . . . ?
C71 C66 C67 C68 1.75(19) . . . . ?
N5 C66 C67 C68 -177.30(12) . . . . ?
C66 C67 C68 C69 -1.4(2) . . . . ?
C67 C68 C69 C70 -0.4(2) . . . . ?
C68 C69 C70 C71 1.8(2) . . . . ?
C69 C70 C71 N6 178.08(12) . . . . ?
C69 C70 C71 C66 -1.45(19) . . . . ?
C72 N6 C71 C70 -34.03(18) . . . . ?
Zn3 N6 C71 C70 164.25(10) . . . . ?
C72 N6 C71 C66 145.51(12) . . . . ?
Zn3 N6 C71 C66 -16.20(13) . . . . ?
C67 C66 C71 C70 -0.33(18) . . . . ?
N5 C66 C71 C70 178.83(11) . . . . ?
C67 C66 C71 N6 -179.90(11) . . . . ?
N5 C66 C71 N6 -0.74(15) . . . . ?
C71 N6 C72 C73 -173.79(12) . . . . ?
Zn3 N6 C72 C73 -14.13(19) . . . . ?
N6 C72 C73 C74 170.70(13) . . . . ?
N6 C72 C73 C78 -4.0(2) . . . . ?
C78 C73 C74 C75 1.1(2) . . . . ?
C72 C73 C74 C75 -173.74(13) . . . . ?
C73 C74 C75 C76 -0.6(2) . . . . ?
C73 C74 C75 C79 176.76(13) . . . . ?
C74 C75 C76 C77 0.0(2) . . . . ?
C79 C75 C76 C77 -177.40(12) . . . . ?
C75 C76 C77 C78 0.09(18) . . . . ?
C75 C76 C77 C83 -179.43(11) . . . . ?
Zn3 O8 C78 C73 36.47(14) . . . . ?
Zn3 O8 C78 C77 -143.83(9) . . . . ?
C74 C73 C78 O8 178.78(12) . . . . ?
C72 C73 C78 O8 -6.87(18) . . . . ?
C74 C73 C78 C77 -0.94(17) . . . . ?
C72 C73 C78 C77 173.41(11) . . . . ?
C76 C77 C78 O8 -179.36(10) . . . . ?
C83 C77 C78 O8 0.16(16) . . . . ?
C76 C77 C78 C73 0.36(16) . . . . ?
C83 C77 C78 C73 179.88(10) . . . . ?
C74 C75 C79 C81 2.2(2) . . . . ?
C76 C75 C79 C81 179.50(15) . . . . ?
C74 C75 C79 C80 123.90(16) . . . . ?
C76 C75 C79 C80 -58.82(18) . . . . ?
C74 C75 C79 C82 -117.65(17) . . . . ?
C76 C75 C79 C82 59.62(18) . . . . ?
C76 C77 C83 C84 114.47(12) . . . . ?
C78 C77 C83 C84 -65.03(13) . . . . ?
C76 C77 C83 C86 -4.77(15) . . . . ?
C78 C77 C83 C86 175.73(10) . . . . ?
C76 C77 C83 C85 -124.31(12) . . . . ?
C78 C77 C83 C85 56.18(14) . . . . ?
C1S' N1S C1S C2S 72(75) . . . . ?
C1S N1S C1S' C2S' 144(100) . . . . ?
