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#$Date: 2022-01-22 01:07:58 +0200 (Sat, 22 Jan 2022) $
#$Revision: 272194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566101.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_1566101
loop_
_publ_author_name
'Jackl, Moritz K.'
'Seo, Hyeonglim'
'Karges, Johannes'
'Kalaj, Mark'
'Cohen, Seth M.'
_publ_section_title
;
 Salicylate Metal-Binding Isosteres as Fragments for Metalloenzyme
 Inhibition
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06011B
_journal_year                    2022
_chemical_formula_moiety
'C39 H39 B N8 O4 S Zn, 0.77(C6 H6), 0.191(C5)'
_chemical_formula_sum            'C44.58 H43.62 B N8 O4 S Zn'
_chemical_formula_weight         863.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc292q9f
_audit_creation_date             2021-08-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-22 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9170(10)
_cell_length_b                   12.6257(7)
_cell_length_c                   27.9346(11)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.32
_cell_volume                     8644.6(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            170610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.061
_diffrn_reflns_theta_min         2.016
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             3601
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         17087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²+11.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12756
_reflns_number_total             17087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06011b4.cif
_cod_data_source_block           mkj2_17
_cod_database_code               1566101
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1)=Sof(C2)=Sof(C6)=Sof(C7)=Sof(C5)=1-FVAR(1)
 Sof(C036)=Sof(H036)=Sof(C037)=Sof(H037)=Sof(C038)=Sof(H038)=Sof(C039)=
 Sof(H039)=Sof(C03A)=Sof(H03E)=Sof(C03B)=Sof(H03F)=FVAR(1)
 Sof(C3)=Sof(C4)=1-FVAR(2)
 Sof(C02Z)=Sof(H3)=Sof(C033)=Sof(H033)=Sof(C030)=Sof(H030)=Sof(C031)=Sof(H031)=
 Sof(C03C)=Sof(H03D)=Sof(C035)=Sof(H035)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 B02A(H02A), B032(H032)
3.b Aromatic/amide H refined with riding coordinates:
 N00M(H00M), C00Y(H00Y), C010(H010), C013(H013), C015(H015), C018(H018),
 C019(H019), C01D(H01G), C01F(H01H), C01H(H01Y), C01J(H01L), C01K(H01M),
 C01L(H01N), C01M(H01O), C01N(H01P), C01O(H01), C01P(H01Q), C01R(H01U),
 C01S(H01V), C01T(H01W), C01U(H01X), C01V(H1), C01Y(H2), C01Z(H01Z), C022(H022),
  N024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02B(H02I), C02D(H02J), C02F(H02F), C02G(H02K), C02H(H02L), C02J(H02M),
 C02K(H02N), C02L(H02O), C02M(H02P), C02P(H02Q), C02Q(H02R), C02S(H02S),
 C02U(H02W), C02V(H02X), C02X(H02Z), C02Z(H3), C033(H033), C030(H030),
 C031(H031), C03C(H03D), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03E), C03B(H03F)
3.c Fitted hexagon refined as free rotating group:
 C02Z(C033,C030,C031,C03C,C035)
3.d Idealised Me refined as rotating group:
 C01B(H01A,H01B,H01C), C01C(H01D,H01E,H01F), C01G(H01I,H01J,H01K), C01Q(H01R,
 H01S,H01T), C021(H02E,H02G,H02H), C02R(H02B,H02C,H02D), C02T(H02T,H02U,H02V),
 C02W(H02Y,H,HA), C02Y(H02,HB,HC), C034(H03A,H03B,H03C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10831(2) 0.75515(3) 0.49820(2) 0.03497(10) Uani 1 1 d . . . . .
S1 S 0.13556(4) 1.10189(8) 0.31532(3) 0.0501(2) Uani 1 1 d . . . . .
O1 O 0.16042(10) 1.1127(2) 0.27349(8) 0.0519(6) Uani 1 1 d . . . . .
O2 O 0.08352(9) 1.1477(2) 0.31560(9) 0.0531(7) Uani 1 1 d . . . . .
O3 O 0.07697(8) 0.89702(16) 0.45083(7) 0.0320(5) Uani 1 1 d . . . . .
O4 O 0.15553(8) 0.76888(15) 0.45140(8) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.13187(13) 0.9796(3) 0.32984(12) 0.0609(9) Uani 1 1 d . . . . .
H024 H 0.099514 0.952865 0.330974 0.073 Uiso 1 1 calc R U . . .
N2 N 0.10871(9) 0.91334(19) 0.41349(9) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.03020(10) 0.7030(2) 0.49510(10) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.01868(11) 0.6806(2) 0.54042(10) 0.0465(8) Uani 1 1 d . . . . .
N5 N 0.10997(10) 0.8509(2) 0.55663(9) 0.0340(6) Uani 1 1 d . . . . .
N6 N 0.08175(10) 0.8130(2) 0.59104(10) 0.0385(7) Uani 1 1 d . . . . .
N7 N 0.13525(11) 0.6214(2) 0.54277(11) 0.0430(7) Uani 1 1 d . . . . .
N8 N 0.11148(11) 0.6243(2) 0.58376(11) 0.0464(8) Uani 1 1 d . . . . .
C1 C 0.22846(13) 0.7750(3) 0.38940(14) 0.0457(9) Uani 1 1 d . . . . .
H02K H 0.233485 0.729200 0.416845 0.055 Uiso 1 1 calc R U . . .
C2 C 0.26448(15) 0.7702(3) 0.35728(16) 0.0580(11) Uani 1 1 d . . . . .
H02R H 0.294226 0.721999 0.363050 0.070 Uiso 1 1 calc R U . . .
C3 C 0.25764(16) 0.8346(4) 0.31702(15) 0.0643(12) Uani 1 1 d . . . . .
H02S H 0.282679 0.831186 0.295126 0.077 Uiso 1 1 calc R U . . .
C4 C 0.21452(16) 0.9041(4) 0.30848(14) 0.0656(12) Uani 1 1 d . . . . .
H02W H 0.209278 0.947173 0.280146 0.079 Uiso 1 1 calc R U . . .
C5 C 0.17842(14) 0.9117(3) 0.34107(13) 0.0491(9) Uani 1 1 d . . . . .
C6 C 0.18123(18) 1.1584(4) 0.36546(14) 0.0761(14) Uani 1 1 d . . . . .
H03A H 0.187414 1.233175 0.358682 0.114 Uiso 1 1 calc R U . . .
H03B H 0.216045 1.120299 0.370218 0.114 Uiso 1 1 calc R U . . .
H03C H 0.165294 1.152856 0.394974 0.114 Uiso 1 1 calc R U . . .
C7 C 0.18478(12) 0.8459(2) 0.38226(12) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.14730(11) 0.8430(2) 0.41831(11) 0.0302(7) Uani 1 1 d . . . . .
C9 C 0.02799(12) 0.9566(3) 0.43922(12) 0.0372(7) Uani 1 1 d . . . . .
H02E H 0.008589 0.936339 0.406835 0.056 Uiso 1 1 calc R U . . .
H02G H 0.036763 1.032284 0.439471 0.056 Uiso 1 1 calc R U . . .
H02H H 0.004831 0.942274 0.463362 0.056 Uiso 1 1 calc R U . . .
C10 C 0.02729(14) 0.6963(3) 0.38784(13) 0.0449(9) Uani 1 1 d . . . . .
H02I H 0.062483 0.684958 0.406783 0.054 Uiso 1 1 calc R U . . .
C11 C 0.02196(15) 0.7160(3) 0.33849(14) 0.0538(10) Uani 1 1 d . . . . .
H02J H 0.053590 0.721148 0.324042 0.065 Uiso 1 1 calc R U . . .
C12 C -0.02892(15) 0.7282(3) 0.31021(14) 0.0519(9) Uani 1 1 d . . . . .
H02M H -0.032577 0.739415 0.276149 0.062 Uiso 1 1 calc R U . . .
C13 C -0.07453(14) 0.7239(3) 0.33169(13) 0.0497(9) Uani 1 1 d . . . . .
H02L H -0.109720 0.732743 0.312351 0.060 Uiso 1 1 calc R U . . .
C14 C -0.06945(13) 0.7069(3) 0.38093(12) 0.0407(8) Uani 1 1 d . . . . .
H029 H -0.101173 0.704753 0.395353 0.049 Uiso 1 1 calc R U . . .
C15 C -0.01824(12) 0.6929(2) 0.40991(12) 0.0360(7) Uani 1 1 d . . . . .
C16 C -0.01411(12) 0.6762(2) 0.46266(12) 0.0371(8) Uani 1 1 d . . . . .
C17 C -0.05417(13) 0.6363(3) 0.48707(13) 0.0443(9) Uani 1 1 d . . . . .
H027 H -0.089495 0.611760 0.472852 0.053 Uiso 1 1 calc R U . . .
C18 C -0.03210(13) 0.6398(3) 0.53554(13) 0.0459(9) Uani 1 1 d . . . . .
C19 C -0.05667(15) 0.6081(3) 0.57875(15) 0.0664(13) Uani 1 1 d . . . . .
H02T H -0.094344 0.584621 0.567700 0.100 Uiso 1 1 calc R U . . .
H02U H -0.056343 0.668904 0.600616 0.100 Uiso 1 1 calc R U . . .
H02V H -0.035332 0.550168 0.596108 0.100 Uiso 1 1 calc R U . . .
C20 C 0.20054(12) 0.9755(2) 0.52564(11) 0.0322(7) Uani 1 1 d . . . . .
H01Y H 0.210059 0.903510 0.532337 0.039 Uiso 1 1 calc R U . . .
C21 C 0.23320(13) 1.0388(2) 0.50227(12) 0.0373(7) Uani 1 1 d . . . . .
H1 H 0.265034 1.009997 0.492996 0.045 Uiso 1 1 calc R U . . .
C22 C 0.21966(13) 1.1438(3) 0.49239(11) 0.0372(7) Uani 1 1 d . . . . .
H026 H 0.242580 1.187428 0.477013 0.045 Uiso 1 1 calc R U . . .
C23 C 0.17274(13) 1.1850(2) 0.50492(11) 0.0349(7) Uani 1 1 d . . . . .
H028 H 0.162884 1.256598 0.497364 0.042 Uiso 1 1 calc R U . . .
C24 C 0.14011(12) 1.1224(2) 0.52843(11) 0.0314(7) Uani 1 1 d . . . . .
H01 H 0.108059 1.151373 0.537212 0.038 Uiso 1 1 calc R U . . .
C25 C 0.15389(11) 1.0170(2) 0.53934(11) 0.0292(6) Uani 1 1 d . . . . .
C26 C 0.12140(11) 0.9529(2) 0.56779(11) 0.0316(7) Uani 1 1 d . . . . .
C27 C 0.10097(12) 0.9804(3) 0.60924(12) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.103513 1.047545 0.624799 0.046 Uiso 1 1 calc R U . . .
C28 C 0.07621(12) 0.8905(3) 0.62332(13) 0.0416(8) Uani 1 1 d . . . . .
C29 C 0.04837(15) 0.8748(3) 0.66598(15) 0.0591(11) Uani 1 1 d . . . . .
H H 0.010317 0.854248 0.654459 0.089 Uiso 1 1 calc R U . . .
H02Y H 0.067065 0.818926 0.686974 0.089 Uiso 1 1 calc R U . . .
HA H 0.049502 0.941004 0.684463 0.089 Uiso 1 1 calc R U . . .
C30 C 0.19159(15) 0.5291(3) 0.46497(14) 0.0514(10) Uani 1 1 d . . . . .
H02O H 0.158982 0.566846 0.452908 0.062 Uiso 1 1 calc R U . . .
C31 C 0.22343(18) 0.4921(3) 0.43296(17) 0.0632(12) Uani 1 1 d . . . . .
H02Z H 0.212540 0.504213 0.399042 0.076 Uiso 1 1 calc R U . . .
C32 C 0.27135(18) 0.4371(3) 0.45007(17) 0.0655(12) Uani 1 1 d . . . . .
H02X H 0.293070 0.411082 0.427957 0.079 Uiso 1 1 calc R U . . .
C33 C 0.28720(17) 0.4204(3) 0.49950(17) 0.0630(12) Uani 1 1 d . . . . .
H02Q H 0.320183 0.383794 0.511473 0.076 Uiso 1 1 calc R U . . .
C34 C 0.25534(15) 0.4568(3) 0.53134(15) 0.0534(11) Uani 1 1 d . . . . .
H02N H 0.266566 0.444368 0.565209 0.064 Uiso 1 1 calc R U . . .
C35 C 0.20688(14) 0.5115(2) 0.51507(14) 0.0458(9) Uani 1 1 d . . . . .
C36 C 0.17401(14) 0.5449(2) 0.55055(14) 0.0465(10) Uani 1 1 d . . . . .
C37 C 0.17557(16) 0.5018(3) 0.59714(14) 0.0540(11) Uani 1 1 d . . . . .
H02P H 0.199405 0.447800 0.612076 0.065 Uiso 1 1 calc R U . . .
C38 C 0.13615(16) 0.5526(3) 0.61694(14) 0.0529(11) Uani 1 1 d . . . . .
C39 C 0.12046(19) 0.5393(3) 0.66580(14) 0.0696(13) Uani 1 1 d . . . . .
H02 H 0.124651 0.606981 0.683230 0.104 Uiso 1 1 calc R U . . .
HB H 0.144071 0.486035 0.684503 0.104 Uiso 1 1 calc R U . . .
HC H 0.082370 0.516079 0.661688 0.104 Uiso 1 1 calc R U . . .
B1 B 0.06230(16) 0.6962(3) 0.58692(15) 0.0475(11) Uani 1 1 d . . . . .
H032 H 0.046553 0.676830 0.616226 0.057 Uiso 1 1 calc R U . . .
Zn1a Zn 0.43054(2) 0.31842(2) 0.10372(2) 0.01869(8) Uani 1 1 d . . . . .
S003 S 0.27991(3) 0.73629(5) 0.18052(3) 0.02418(15) Uani 1 1 d . . . . .
O1a O 0.28616(9) 0.84825(15) 0.17704(8) 0.0388(5) Uani 1 1 d . . . . .
O2a O 0.29081(8) 0.68815(16) 0.22756(7) 0.0328(5) Uani 1 1 d . . . . .
O3a O 0.39659(8) 0.44551(14) 0.07606(6) 0.0244(4) Uani 1 1 d . . . . .
O4a O 0.39242(7) 0.39483(14) 0.16319(6) 0.0237(4) Uani 1 1 d . . . . .
N1a N 0.31971(11) 0.6764(2) 0.14981(8) 0.0361(6) Uani 1 1 d . . . . .
H00M H 0.342075 0.629616 0.166064 0.043 Uiso 1 1 calc R U . . .
N2a N 0.36748(9) 0.49356(16) 0.14712(8) 0.0223(5) Uani 1 1 d . . . . .
N3a N 0.40503(8) 0.17170(16) 0.11742(7) 0.0196(5) Uani 1 1 d . . . . .
N4a N 0.44333(9) 0.09453(16) 0.11383(7) 0.0197(5) Uani 1 1 d . . . . .
N5a N 0.45886(9) 0.25888(17) 0.04177(8) 0.0212(5) Uani 1 1 d . . . . .
N6a N 0.49583(9) 0.17805(16) 0.05408(8) 0.0209(5) Uani 1 1 d . . . . .
N7a N 0.50530(9) 0.30130(16) 0.14737(7) 0.0191(5) Uani 1 1 d . . . . .
N8a N 0.52830(9) 0.20343(16) 0.14350(8) 0.0198(5) Uani 1 1 d . . . . .
C1a C 0.35721(11) 0.6249(2) 0.03032(10) 0.0280(6) Uani 1 1 d . . . . .
H018 H 0.376797 0.573606 0.015450 0.034 Uiso 1 1 calc R U . . .
C2a C 0.33595(13) 0.7122(2) 0.00365(11) 0.0338(7) Uani 1 1 d . . . . .
H01X H 0.340404 0.720361 -0.029219 0.041 Uiso 1 1 calc R U . . .
C3a C 0.30811(12) 0.7877(2) 0.02547(11) 0.0335(7) Uani 1 1 d . . . . .
H01V H 0.292799 0.847389 0.007275 0.040 Uiso 1 1 calc R U . . .
C4a C 0.30239(12) 0.7769(2) 0.07337(11) 0.0292(6) Uani 1 1 d . . . . .
H01L H 0.283859 0.830187 0.088092 0.035 Uiso 1 1 calc R U . . .
C5a C 0.32345(11) 0.6889(2) 0.10048(10) 0.0249(6) Uani 1 1 d . . . . .
C6a C 0.21306(13) 0.7048(3) 0.15252(13) 0.0522(10) Uani 1 1 d . . . . .
H02B H 0.208358 0.627679 0.151998 0.078 Uiso 1 1 calc R U . . .
H02C H 0.206237 0.731903 0.119108 0.078 Uiso 1 1 calc R U . . .
H02D H 0.187217 0.737077 0.170809 0.078 Uiso 1 1 calc R U . . .
C7a C 0.35079(10) 0.6098(2) 0.07814(9) 0.0210(6) Uani 1 1 d . . . . .
C8a C 0.37281(10) 0.5096(2) 0.10221(9) 0.0209(6) Uani 1 1 d . . . . .
C9a C 0.38842(13) 0.3788(2) 0.21280(10) 0.0317(7) Uani 1 1 d . . . . .
H01R H 0.404242 0.309981 0.223677 0.048 Uiso 1 1 calc R U . . .
H01S H 0.349963 0.380374 0.216214 0.048 Uiso 1 1 calc R U . . .
H01T H 0.408287 0.435122 0.232710 0.048 Uiso 1 1 calc R U . . .
C10a C 0.29552(11) 0.2724(2) 0.11364(10) 0.0265(6) Uani 1 1 d . . . . .
H01H H 0.313607 0.296261 0.088470 0.032 Uiso 1 1 calc R U . . .
C11a C 0.25075(12) 0.3276(2) 0.12380(11) 0.0327(7) Uani 1 1 d . . . . .
H01P H 0.238684 0.389896 0.105982 0.039 Uiso 1 1 calc R U . . .
C12a C 0.22375(12) 0.2923(3) 0.15973(11) 0.0345(7) Uani 1 1 d . . . . .
H01Z H 0.193221 0.330359 0.166782 0.041 Uiso 1 1 calc R U . . .
C13a C 0.24117(12) 0.2013(3) 0.18549(11) 0.0332(7) Uani 1 1 d . . . . .
H01W H 0.222179 0.176479 0.209884 0.040 Uiso 1 1 calc R U . . .
C14a C 0.28614(11) 0.1460(2) 0.17594(10) 0.0285(6) Uani 1 1 d . . . . .
H01M H 0.297899 0.083615 0.193790 0.034 Uiso 1 1 calc R U . . .
C15a C 0.31408(10) 0.1820(2) 0.14017(9) 0.0226(6) Uani 1 1 d . . . . .
C16a C 0.36232(10) 0.1228(2) 0.13128(9) 0.0210(6) Uani 1 1 d . . . . .
C17a C 0.37271(11) 0.0146(2) 0.13608(9) 0.0242(6) Uani 1 1 d . . . . .
H013 H 0.349201 -0.038000 0.145184 0.029 Uiso 1 1 calc R U . . .
C18a C 0.42364(11) -0.0010(2) 0.12504(9) 0.0226(6) Uani 1 1 d . . . . .
C19a C 0.45527(12) -0.1016(2) 0.12564(11) 0.0296(6) Uani 1 1 d . . . . .
H01A H 0.473068 -0.104041 0.097096 0.044 Uiso 1 1 calc R U . . .
H01B H 0.430499 -0.162069 0.124891 0.044 Uiso 1 1 calc R U . . .
H01C H 0.483019 -0.104594 0.155312 0.044 Uiso 1 1 calc R U . . .
C20a C 0.37461(12) 0.3654(2) -0.03680(10) 0.0309(7) Uani 1 1 d . . . . .
H01U H 0.358754 0.308087 -0.022282 0.037 Uiso 1 1 calc R U . . .
C21a C 0.34152(13) 0.4368(3) -0.06589(11) 0.0394(8) Uani 1 1 d . . . . .
H025 H 0.303092 0.426908 -0.072082 0.047 Uiso 1 1 calc R U . . .
C22a C 0.36392(14) 0.5223(3) -0.08601(11) 0.0412(8) Uani 1 1 d . . . . .
H02F H 0.340911 0.571320 -0.105772 0.049 Uiso 1 1 calc R U . . .
C23a C 0.41973(13) 0.5366(2) -0.07740(10) 0.0350(7) Uani 1 1 d . . . . .
H022 H 0.435079 0.596500 -0.090476 0.042 Uiso 1 1 calc R U . . .
C24a C 0.45335(12) 0.4636(2) -0.04972(10) 0.0270(6) Uani 1 1 d . . . . .
H01Q H 0.491820 0.472213 -0.044984 0.032 Uiso 1 1 calc R U . . .
C25a C 0.43116(11) 0.3772(2) -0.02866(9) 0.0233(6) Uani 1 1 d . . . . .
C26a C 0.46685(11) 0.2970(2) -0.00126(9) 0.0218(6) Uani 1 1 d . . . . .
C27a C 0.51004(11) 0.2421(2) -0.01598(10) 0.0260(6) Uani 1 1 d . . . . .
H015 H 0.524650 0.254095 -0.044670 0.031 Uiso 1 1 calc R U . . .
C28a C 0.52708(11) 0.1674(2) 0.01943(9) 0.0231(6) Uani 1 1 d . . . . .
C29a C 0.57026(12) 0.0845(2) 0.02182(11) 0.0317(7) Uani 1 1 d . . . . .
H01I H 0.553721 0.014207 0.022588 0.048 Uiso 1 1 calc R U . . .
H01J H 0.597704 0.094685 0.051318 0.048 Uiso 1 1 calc R U . . .
H01K H 0.587658 0.090123 -0.006863 0.048 Uiso 1 1 calc R U . . .
C30a C 0.49679(11) 0.5317(2) 0.16345(10) 0.0253(6) Uani 1 1 d . . . . .
H019 H 0.484952 0.509628 0.130742 0.030 Uiso 1 1 calc R U . . .
C31a C 0.48431(12) 0.6326(2) 0.17758(11) 0.0306(7) Uani 1 1 d . . . . .
H01N H 0.462978 0.678459 0.154735 0.037 Uiso 1 1 calc R U . . .
C32a C 0.50263(12) 0.6672(2) 0.22463(11) 0.0306(7) Uani 1 1 d . . . . .
H01O H 0.494104 0.736506 0.234135 0.037 Uiso 1 1 calc R U . . .
C33a C 0.53344(12) 0.6000(2) 0.25770(10) 0.0288(6) Uani 1 1 d . . . . .
H01G H 0.546672 0.623725 0.289939 0.035 Uiso 1 1 calc R U . . .
C34a C 0.54516(11) 0.4982(2) 0.24413(10) 0.0252(6) Uani 1 1 d . . . . .
H00Y H 0.566071 0.452338 0.267231 0.030 Uiso 1 1 calc R U . . .
C35a C 0.52646(10) 0.4626(2) 0.19678(9) 0.0200(5) Uani 1 1 d . . . . .
C36a C 0.53860(10) 0.3542(2) 0.18273(9) 0.0187(5) Uani 1 1 d . . . . .
C37a C 0.58312(11) 0.2903(2) 0.20151(9) 0.0224(6) Uani 1 1 d . . . . .
H010 H 0.612721 0.308005 0.226696 0.027 Uiso 1 1 calc R U . . .
C38a C 0.57550(10) 0.1961(2) 0.17612(9) 0.0215(6) Uani 1 1 d . . . . .
C39a C 0.61024(12) 0.0991(2) 0.18128(11) 0.0301(7) Uani 1 1 d . . . . .
H01D H 0.624760 0.087821 0.151322 0.045 Uiso 1 1 calc R U . . .
H01E H 0.588268 0.037688 0.187218 0.045 Uiso 1 1 calc R U . . .
H01F H 0.640524 0.107945 0.208697 0.045 Uiso 1 1 calc R U . . .
B1a B 0.50079(12) 0.1239(2) 0.10421(11) 0.0213(6) Uani 1 1 d . . . . .
H02A H 0.523662 0.058634 0.105057 0.026 Uiso 1 1 calc R U . . .
C1S C 0.18966(11) 0.5740(2) 0.27732(11) 0.0563(12) Uani 0.872(4) 1 d G . P A 1
H3 H 0.213942 0.629203 0.272240 0.068 Uiso 0.872(4) 1 calc R U P A 1
C6S C 0.14684(12) 0.59487(17) 0.30168(11) 0.0594(13) Uani 0.872(4) 1 d G . P A 1
H033 H 0.141853 0.664294 0.313247 0.071 Uiso 0.872(4) 1 calc R U P A 1
C5S C 0.11131(10) 0.5141(2) 0.30912(11) 0.0542(12) Uani 0.872(4) 1 d G . P A 1
H030 H 0.082042 0.528386 0.325772 0.065 Uiso 0.872(4) 1 calc R U P A 1
C4S C 0.11860(11) 0.4126(2) 0.29220(11) 0.0567(12) Uani 0.872(4) 1 d G . P A 1
H031 H 0.094320 0.357385 0.297289 0.068 Uiso 0.872(4) 1 calc R U P A 1
C3S C 0.16142(14) 0.39172(19) 0.26785(13) 0.0840(19) Uani 0.872(4) 1 d G . P A 1
H03D H 0.166408 0.322291 0.256282 0.101 Uiso 0.872(4) 1 calc R U P A 1
C2S C 0.19695(12) 0.4724(2) 0.26041(12) 0.0781(18) Uani 0.872(4) 1 d G . P A 1
H035 H 0.226220 0.458199 0.243757 0.094 Uiso 0.872(4) 1 calc R U P A 1
C1Sa C 0.6245(2) -0.3260(5) 0.17163(19) 0.0417(14) Uani 0.668(6) 1 d . . P B 1
H03E H 0.604291 -0.388514 0.174948 0.050 Uiso 0.668(6) 1 calc R U P B 1
C2Sa C 0.6779(3) -0.3189(5) 0.1946(2) 0.0489(15) Uani 0.668(6) 1 d . . P B 1
H038 H 0.694807 -0.377149 0.212883 0.059 Uiso 0.668(6) 1 calc R U P B 1
C3Sa C 0.7077(2) -0.2251(5) 0.1910(2) 0.0510(16) Uani 0.668(6) 1 d . . P B 1
H036 H 0.744380 -0.218532 0.207495 0.061 Uiso 0.668(6) 1 calc R U P B 1
C4Sa C 0.6821(3) -0.1420(5) 0.1627(2) 0.0528(16) Uani 0.668(6) 1 d . . P B 1
H03F H 0.701104 -0.077906 0.159546 0.063 Uiso 0.668(6) 1 calc R U P B 1
C5Sa C 0.6286(3) -0.1542(5) 0.1392(3) 0.0567(18) Uani 0.668(6) 1 d . . P B 1
H037 H 0.611192 -0.098818 0.119135 0.068 Uiso 0.668(6) 1 calc R U P B 1
C6Sa C 0.6005(2) -0.2452(4) 0.1445(2) 0.0452(15) Uani 0.668(6) 1 d . . P B 1
H039 H 0.563475 -0.251540 0.128756 0.054 Uiso 0.668(6) 1 calc R U P B 1
C7S C 0.0583(14) 0.469(3) 0.2675(12) 0.064(9) Uiso 0.128(4) 1 d . . P A 2
C8S C 0.0074(14) 0.424(3) 0.2862(12) 0.063(9) Uiso 0.128(4) 1 d . . P A 2
C7Sa C 0.6039(5) -0.1727(10) 0.1198(5) 0.048(3) Uiso 0.332(6) 1 d . . P B 2
C8Sa C 0.6502(8) -0.1627(12) 0.1629(6) 0.054(4) Uiso 0.332(6) 1 d . . P B 2
C9Sa C 0.6847(6) -0.2633(11) 0.1751(5) 0.048(3) Uiso 0.332(6) 1 d . . P B 2
C10Sa C 0.6511(7) -0.3540(13) 0.1916(6) 0.056(4) Uiso 0.332(6) 1 d . . P B 2
C11Sa C 0.6867(5) -0.4554(10) 0.2030(5) 0.060(4) Uiso 0.332(6) 1 d . . P B 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
O4 Zn1 O3 73.82(8) . . ?
O4 Zn1 N3 134.22(10) . . ?
O4 Zn1 N5 124.70(9) . . ?
O4 Zn1 N7 107.58(10) . . ?
N3 Zn1 O3 90.24(8) . . ?
N3 Zn1 N7 88.12(10) . . ?
N5 Zn1 O3 87.37(9) . . ?
N5 Zn1 N3 96.18(11) . . ?
N5 Zn1 N7 92.49(11) . . ?
N7 Zn1 O3 178.33(9) . . ?
O1 S1 N1 110.70(17) . . ?
O1 S1 C6 107.16(19) . . ?
O2 S1 O1 119.82(15) . . ?
O2 S1 N1 107.27(16) . . ?
O2 S1 C6 106.61(19) . . ?
N1 S1 C6 104.1(2) . . ?
N2 O3 Zn1 111.06(14) . . ?
C9 O3 Zn1 137.64(18) . . ?
C9 O3 N2 108.8(2) . . ?
C8 O4 Zn1 120.67(19) . . ?
S1 N1 H024 118.3 . . ?
C5 N1 S1 123.5(3) . . ?
C5 N1 H024 118.3 . . ?
C8 N2 O3 108.8(2) . . ?
N4 N3 Zn1 112.47(18) . . ?
C16 N3 Zn1 140.7(2) . . ?
C16 N3 N4 106.7(3) . . ?
N3 N4 B1 120.9(3) . . ?
C18 N4 N3 109.4(3) . . ?
C18 N4 B1 129.6(3) . . ?
N6 N5 Zn1 114.65(19) . . ?
C26 N5 Zn1 137.0(2) . . ?
C26 N5 N6 106.5(3) . . ?
N5 N6 B1 118.1(3) . . ?
C28 N6 N5 109.9(3) . . ?
C28 N6 B1 132.0(3) . . ?
N8 N7 Zn1 109.0(2) . . ?
C36 N7 Zn1 142.9(3) . . ?
C36 N7 N8 106.6(3) . . ?
N7 N8 B1 121.8(3) . . ?
C38 N8 N7 109.8(3) . . ?
C38 N8 B1 128.3(4) . . ?
C2 C1 H02K 119.4 . . ?
C2 C1 C7 121.1(4) . . ?
C7 C1 H02K 119.4 . . ?
C1 C2 H02R 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H02R 119.8 . . ?
C2 C3 H02S 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H02S 120.1 . . ?
C3 C4 H02W 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H02W 119.8 . . ?
C4 C5 N1 119.4(3) . . ?
C4 C5 C7 120.2(3) . . ?
C7 C5 N1 120.1(3) . . ?
S1 C6 H03A 109.5 . . ?
S1 C6 H03B 109.5 . . ?
S1 C6 H03C 109.5 . . ?
H03A C6 H03B 109.5 . . ?
H03A C6 H03C 109.5 . . ?
H03B C6 H03C 109.5 . . ?
C1 C7 C5 117.8(3) . . ?
C1 C7 C8 117.0(3) . . ?
C5 C7 C8 125.1(3) . . ?
O4 C8 C7 117.2(3) . . ?
N2 C8 O4 125.7(3) . . ?
N2 C8 C7 117.1(3) . . ?
O3 C9 H02E 109.5 . . ?
O3 C9 H02G 109.5 . . ?
O3 C9 H02H 109.5 . . ?
H02E C9 H02G 109.5 . . ?
H02E C9 H02H 109.5 . . ?
H02G C9 H02H 109.5 . . ?
C11 C10 H02I 119.7 . . ?
C11 C10 C15 120.6(3) . . ?
C15 C10 H02I 119.7 . . ?
C10 C11 H02J 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H02J 119.8 . . ?
C11 C12 H02M 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H02M 120.3 . . ?
C12 C13 H02L 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H02L 119.8 . . ?
C13 C14 H029 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H029 119.6 . . ?
C10 C15 C14 118.4(3) . . ?
C10 C15 C16 122.3(3) . . ?
C14 C15 C16 119.4(3) . . ?
N3 C16 C15 122.7(3) . . ?
N3 C16 C17 109.5(3) . . ?
C17 C16 C15 127.7(3) . . ?
C16 C17 H027 127.0 . . ?
C18 C17 C16 106.0(3) . . ?
C18 C17 H027 127.0 . . ?
N4 C18 C17 108.4(3) . . ?
N4 C18 C19 122.0(3) . . ?
C17 C18 C19 129.6(3) . . ?
C18 C19 H02T 109.5 . . ?
C18 C19 H02U 109.5 . . ?
C18 C19 H02V 109.5 . . ?
H02T C19 H02U 109.5 . . ?
H02T C19 H02V 109.5 . . ?
H02U C19 H02V 109.5 . . ?
C21 C20 H01Y 119.9 . . ?
C21 C20 C25 120.3(3) . . ?
C25 C20 H01Y 119.9 . . ?
C20 C21 H1 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H1 119.9 . . ?
C21 C22 H026 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H026 120.1 . . ?
C22 C23 H028 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H028 119.9 . . ?
C23 C24 H01 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H01 119.8 . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 C26 120.6(3) . . ?
C24 C25 C26 120.3(3) . . ?
N5 C26 C25 121.0(3) . . ?
N5 C26 C27 109.8(3) . . ?
C27 C26 C25 129.1(3) . . ?
C26 C27 H2 126.8 . . ?
C28 C27 C26 106.4(3) . . ?
C28 C27 H2 126.8 . . ?
N6 C28 C27 107.4(3) . . ?
N6 C28 C29 123.5(3) . . ?
C27 C28 C29 129.1(4) . . ?
C28 C29 H 109.5 . . ?
C28 C29 H02Y 109.5 . . ?
C28 C29 HA 109.5 . . ?
H C29 HA 109.5 . . ?
H02Y C29 H 109.5 . . ?
H02Y C29 HA 109.5 . . ?
C31 C30 H02O 119.7 . . ?
C31 C30 C35 120.6(4) . . ?
C35 C30 H02O 119.7 . . ?
C30 C31 H02Z 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H02Z 119.8 . . ?
C31 C32 H02X 120.2 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H02X 120.2 . . ?
C32 C33 H02Q 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H02Q 119.9 . . ?
C33 C34 H02N 119.3 . . ?
C33 C34 C35 121.5(4) . . ?
C35 C34 H02N 119.3 . . ?
C30 C35 C36 123.3(3) . . ?
C34 C35 C30 117.9(4) . . ?
C34 C35 C36 118.8(3) . . ?
N7 C36 C35 124.6(3) . . ?
N7 C36 C37 108.9(4) . . ?
C37 C36 C35 126.4(3) . . ?
C36 C37 H02P 126.6 . . ?
C38 C37 C36 106.9(3) . . ?
C38 C37 H02P 126.6 . . ?
N8 C38 C37 107.8(4) . . ?
N8 C38 C39 122.4(4) . . ?
C37 C38 C39 129.8(3) . . ?
C38 C39 H02 109.5 . . ?
C38 C39 HB 109.5 . . ?
C38 C39 HC 109.5 . . ?
H02 C39 HB 109.5 . . ?
H02 C39 HC 109.5 . . ?
HB C39 HC 109.5 . . ?
N4 B1 N6 110.3(3) . . ?
N4 B1 H032 109.6 . . ?
N6 B1 H032 109.6 . . ?
N8 B1 N4 108.8(3) . . ?
N8 B1 N6 108.9(3) . . ?
N8 B1 H032 109.6 . . ?
O3a Zn1a O4a 74.11(7) . . ?
O3a Zn1a N3a 135.73(8) . . ?
O3a Zn1a N5a 98.96(8) . . ?
O3a Zn1a N7a 128.24(8) . . ?
N3a Zn1a O4a 93.65(7) . . ?
N3a Zn1a N5a 89.53(8) . . ?
N3a Zn1a N7a 94.25(8) . . ?
N5a Zn1a O4a 172.57(7) . . ?
N7a Zn1a O4a 93.72(7) . . ?
N7a Zn1a N5a 92.75(8) . . ?
O1a S003 O2a 118.61(13) . . ?
O1a S003 N1a 110.08(13) . . ?
O1a S003 C6a 107.51(16) . . ?
O2a S003 N1a 104.87(12) . . ?
O2a S003 C6a 108.76(15) . . ?
N1a S003 C6a 106.38(17) . . ?
C8a O3a Zn1a 120.53(16) . . ?
N2a O4a Zn1a 110.87(13) . . ?
C9a O4a Zn1a 139.86(16) . . ?
C9a O4a N2a 109.11(18) . . ?
S003 N1a H00M 115.7 . . ?
C5a N1a S003 128.63(19) . . ?
C5a N1a H00M 115.7 . . ?
C8a N2a O4a 108.94(19) . . ?
N4a N3a Zn1a 112.89(15) . . ?
C16a N3a Zn1a 140.20(18) . . ?
C16a N3a N4a 106.8(2) . . ?
N3a N4a B1a 121.1(2) . . ?
C18a N4a N3a 109.1(2) . . ?
C18a N4a B1a 129.5(2) . . ?
N6a N5a Zn1a 111.41(15) . . ?
C26a N5a Zn1a 136.76(18) . . ?
C26a N5a N6a 106.8(2) . . ?
N5a N6a B1a 119.7(2) . . ?
C28a N6a N5a 109.9(2) . . ?
C28a N6a B1a 130.0(2) . . ?
N8a N7a Zn1a 113.31(15) . . ?
C36a N7a Zn1a 139.40(17) . . ?
C36a N7a N8a 107.0(2) . . ?
N7a N8a B1a 120.0(2) . . ?
C38a N8a N7a 109.4(2) . . ?
C38a N8a B1a 130.6(2) . . ?
C2a C1a H018 119.0 . . ?
C2a C1a C7a 122.0(3) . . ?
C7a C1a H018 119.0 . . ?
C1a C2a H01X 120.5 . . ?
C1a C2a C3a 119.1(3) . . ?
C3a C2a H01X 120.5 . . ?
C2a C3a H01V 119.7 . . ?
C4a C3a C2a 120.5(3) . . ?
C4a C3a H01V 119.7 . . ?
C3a C4a H01L 119.6 . . ?
C3a C4a C5a 120.8(3) . . ?
C5a C4a H01L 119.6 . . ?
N1a C5a C7a 118.3(2) . . ?
C4a C5a N1a 122.5(2) . . ?
C4a C5a C7a 119.2(3) . . ?
S003 C6a H02B 109.5 . . ?
S003 C6a H02C 109.5 . . ?
S003 C6a H02D 109.5 . . ?
H02B C6a H02C 109.5 . . ?
H02B C6a H02D 109.5 . . ?
H02C C6a H02D 109.5 . . ?
C1a C7a C5a 118.4(2) . . ?
C1a C7a C8a 117.0(2) . . ?
C5a C7a C8a 124.6(2) . . ?
O3a C8a C7a 116.2(2) . . ?
N2a C8a O3a 125.5(2) . . ?
N2a C8a C7a 118.3(2) . . ?
O4a C9a H01R 109.5 . . ?
O4a C9a H01S 109.5 . . ?
O4a C9a H01T 109.5 . . ?
H01R C9a H01S 109.5 . . ?
H01R C9a H01T 109.5 . . ?
H01S C9a H01T 109.5 . . ?
C11a C10a H01H 119.8 . . ?
C11a C10a C15a 120.3(3) . . ?
C15a C10a H01H 119.8 . . ?
C10a C11a H01P 119.9 . . ?
C12a C11a C10a 120.1(3) . . ?
C12a C11a H01P 119.9 . . ?
C11a C12a H01Z 120.0 . . ?
C11a C12a C13a 119.9(3) . . ?
C13a C12a H01Z 120.0 . . ?
C12a C13a H01W 119.8 . . ?
C12a C13a C14a 120.5(3) . . ?
C14a C13a H01W 119.8 . . ?
C13a C14a H01M 120.0 . . ?
C13a C14a C15a 120.0(3) . . ?
C15a C14a H01M 120.0 . . ?
C10a C15a C16a 121.9(2) . . ?
C14a C15a C10a 119.2(3) . . ?
C14a C15a C16a 118.9(2) . . ?
N3a C16a C15a 121.8(2) . . ?
N3a C16a C17a 109.6(2) . . ?
C17a C16a C15a 128.6(2) . . ?
C16a C17a H013 126.8 . . ?
C18a C17a C16a 106.4(2) . . ?
C18a C17a H013 126.8 . . ?
N4a C18a C17a 108.1(2) . . ?
N4a C18a C19a 123.1(2) . . ?
C17a C18a C19a 128.8(2) . . ?
C18a C19a H01A 109.5 . . ?
C18a C19a H01B 109.5 . . ?
C18a C19a H01C 109.5 . . ?
H01A C19a H01B 109.5 . . ?
H01A C19a H01C 109.5 . . ?
H01B C19a H01C 109.5 . . ?
C21a C20a H01U 119.8 . . ?
C21a C20a C25a 120.3(3) . . ?
C25a C20a H01U 119.8 . . ?
C20a C21a H025 119.8 . . ?
C22a C21a C20a 120.5(3) . . ?
C22a C21a H025 119.8 . . ?
C21a C22a H02F 120.0 . . ?
C23a C22a C21a 120.0(3) . . ?
C23a C22a H02F 120.0 . . ?
C22a C23a H022 120.0 . . ?
C22a C23a C24a 120.0(3) . . ?
C24a C23a H022 120.0 . . ?
C23a C24a H01Q 119.7 . . ?
C23a C24a C25a 120.6(3) . . ?
C25a C24a H01Q 119.7 . . ?
C20a C25a C24a 118.6(3) . . ?
C20a C25a C26a 120.7(2) . . ?
C24a C25a C26a 120.6(2) . . ?
N5a C26a C25a 122.7(2) . . ?
N5a C26a C27a 109.3(2) . . ?
C27a C26a C25a 127.8(2) . . ?
C26a C27a H015 126.8 . . ?
C28a C27a C26a 106.3(2) . . ?
C28a C27a H015 126.8 . . ?
N6a C28a C27a 107.6(2) . . ?
N6a C28a C29a 122.7(2) . . ?
C27a C28a C29a 129.7(2) . . ?
C28a C29a H01I 109.5 . . ?
C28a C29a H01J 109.5 . . ?
C28a C29a H01K 109.5 . . ?
H01I C29a H01J 109.5 . . ?
H01I C29a H01K 109.5 . . ?
H01J C29a H01K 109.5 . . ?
C31a C30a H019 119.8 . . ?
C31a C30a C35a 120.4(3) . . ?
C35a C30a H019 119.8 . . ?
C30a C31a H01N 119.7 . . ?
C32a C31a C30a 120.5(3) . . ?
C32a C31a H01N 119.7 . . ?
C31a C32a H01O 120.3 . . ?
C33a C32a C31a 119.4(3) . . ?
C33a C32a H01O 120.3 . . ?
C32a C33a H01G 119.8 . . ?
C32a C33a C34a 120.4(3) . . ?
C34a C33a H01G 119.8 . . ?
C33a C34a H00Y 119.8 . . ?
C33a C34a C35a 120.5(3) . . ?
C35a C34a H00Y 119.8 . . ?
C30a C35a C34a 118.7(2) . . ?
C30a C35a C36a 121.1(2) . . ?
C34a C35a C36a 120.2(2) . . ?
N7a C36a C35a 121.9(2) . . ?
N7a C36a C37a 109.4(2) . . ?
C37a C36a C35a 128.8(2) . . ?
C36a C37a H010 126.9 . . ?
C38a C37a C36a 106.2(2) . . ?
C38a C37a H010 126.9 . . ?
N8a C38a C37a 108.0(2) . . ?
N8a C38a C39a 122.7(2) . . ?
C37a C38a C39a 129.3(2) . . ?
C38a C39a H01D 109.5 . . ?
C38a C39a H01E 109.5 . . ?
C38a C39a H01F 109.5 . . ?
H01D C39a H01E 109.5 . . ?
H01D C39a H01F 109.5 . . ?
H01E C39a H01F 109.5 . . ?
N4a B1a N8a 109.7(2) . . ?
N4a B1a H02A 109.8 . . ?
N6a B1a N4a 109.8(2) . . ?
N6a B1a N8a 108.0(2) . . ?
N6a B1a H02A 109.8 . . ?
N8a B1a H02A 109.8 . . ?
C6S C1S H3 120.0 . . ?
C6S C1S C2S 120.0 . . ?
C2S C1S H3 120.0 . . ?
C1S C6S H033 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H033 120.0 . . ?
C6S C5S H030 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C4S C5S H030 120.0 . . ?
C5S C4S H031 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C3S C4S H031 120.0 . . ?
C4S C3S H03D 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H03D 120.0 . . ?
C1S C2S H035 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H035 120.0 . . ?
C2Sa C1Sa H03E 119.7 . . ?
C6Sa C1Sa H03E 119.7 . . ?
C6Sa C1Sa C2Sa 120.7(6) . . ?
C1Sa C2Sa H038 120.0 . . ?
C1Sa C2Sa C3Sa 120.0(6) . . ?
C3Sa C2Sa H038 120.0 . . ?
C2Sa C3Sa H036 120.8 . . ?
C4Sa C3Sa C2Sa 118.5(6) . . ?
C4Sa C3Sa H036 120.8 . . ?
C3Sa C4Sa H03F 120.4 . . ?
C5Sa C4Sa C3Sa 119.2(6) . . ?
C5Sa C4Sa H03F 120.4 . . ?
C4Sa C5Sa H037 119.7 . . ?
C6Sa C5Sa C4Sa 120.7(6) . . ?
C6Sa C5Sa H037 119.7 . . ?
C1Sa C6Sa C5Sa 120.9(5) . . ?
C1Sa C6Sa H039 119.6 . . ?
C5Sa C6Sa H039 119.6 . . ?
C7Sa C8Sa C9Sa 115.0(12) . . ?
C10Sa C9Sa C8Sa 111.6(12) . . ?
C9Sa C10Sa C11Sa 110.7(12) . . ?
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 O3 2.2798(19) . ?
Zn1 O4 1.918(2) . ?
Zn1 N3 2.041(2) . ?
Zn1 N5 2.025(3) . ?
Zn1 N7 2.134(3) . ?
S1 O1 1.424(2) . ?
S1 O2 1.421(2) . ?
S1 N1 1.603(4) . ?
S1 C6 1.787(4) . ?
O3 N2 1.433(3) . ?
O3 C9 1.421(3) . ?
O4 C8 1.305(3) . ?
N1 H024 0.8800 . ?
N1 C5 1.431(4) . ?
N2 C8 1.298(4) . ?
N3 N4 1.377(4) . ?
N3 C16 1.340(4) . ?
N4 C18 1.350(4) . ?
N4 B1 1.549(4) . ?
N5 N6 1.375(3) . ?
N5 C26 1.344(4) . ?
N6 C28 1.355(4) . ?
N6 B1 1.549(5) . ?
N7 N8 1.381(4) . ?
N7 C36 1.356(4) . ?
N8 C38 1.361(4) . ?
N8 B1 1.541(5) . ?
C1 H02K 0.9500 . ?
C1 C2 1.380(5) . ?
C2 H02R 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H02S 0.9500 . ?
C3 C4 1.374(6) . ?
C4 H02W 0.9500 . ?
C5 C4 1.394(5) . ?
C6 H03A 0.9800 . ?
C6 H03B 0.9800 . ?
C6 H03C 0.9800 . ?
C7 C1 1.396(4) . ?
C7 C5 1.405(5) . ?
C8 C7 1.492(4) . ?
C9 H02E 0.9800 . ?
C9 H02G 0.9800 . ?
C9 H02H 0.9800 . ?
C10 H02I 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H02J 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H02M 0.9500 . ?
C13 C12 1.378(5) . ?
C13 H02L 0.9500 . ?
C14 C13 1.375(5) . ?
C14 H029 0.9500 . ?
C15 C10 1.386(5) . ?
C15 C14 1.394(4) . ?
C15 C16 1.474(5) . ?
C16 C17 1.400(5) . ?
C17 H027 0.9500 . ?
C17 C18 1.367(5) . ?
C18 C19 1.502(5) . ?
C19 H02T 0.9800 . ?
C19 H02U 0.9800 . ?
C19 H02V 0.9800 . ?
C20 H01Y 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H1 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H026 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H028 0.9500 . ?
C24 C23 1.382(4) . ?
C24 H01 0.9500 . ?
C25 C20 1.390(4) . ?
C25 C24 1.394(4) . ?
C25 C26 1.474(4) . ?
C26 C27 1.390(5) . ?
C27 H2 0.9500 . ?
C28 C27 1.382(4) . ?
C28 C29 1.496(5) . ?
C29 H 0.9800 . ?
C29 H02Y 0.9800 . ?
C29 HA 0.9800 . ?
C30 H02O 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H02Z 0.9500 . ?
C32 C31 1.390(5) . ?
C32 H02X 0.9500 . ?
C33 C32 1.382(6) . ?
C33 H02Q 0.9500 . ?
C34 C33 1.373(6) . ?
C34 H02N 0.9500 . ?
C35 C30 1.400(5) . ?
C35 C34 1.395(5) . ?
C36 C35 1.457(5) . ?
C36 C37 1.405(5) . ?
C37 H02P 0.9500 . ?
C38 C37 1.370(6) . ?
C38 C39 1.495(6) . ?
C39 H02 0.9800 . ?
C39 HB 0.9800 . ?
C39 HC 0.9800 . ?
B1 H032 1.0000 . ?
Zn1a O3a 1.9111(17) . ?
Zn1a O4a 2.2717(18) . ?
Zn1a N3a 2.017(2) . ?
Zn1a N5a 2.121(2) . ?
Zn1a N7a 2.046(2) . ?
S003 O1a 1.427(2) . ?
S003 O2a 1.429(2) . ?
S003 N1a 1.612(2) . ?
S003 C6a 1.754(3) . ?
O3a C8a 1.302(3) . ?
O4a N2a 1.429(3) . ?
O4a C9a 1.422(3) . ?
N1a H00M 0.8800 . ?
N1a C5a 1.407(4) . ?
N2a C8a 1.301(3) . ?
N3a C16a 1.346(3) . ?
N4a N3a 1.380(3) . ?
N4a C18a 1.360(3) . ?
N4a B1a 1.549(4) . ?
N5a C26a 1.342(3) . ?
N6a N5a 1.376(3) . ?
N6a C28a 1.354(3) . ?
N6a B1a 1.543(4) . ?
N7a N8a 1.374(3) . ?
N7a C36a 1.347(3) . ?
N8a C38a 1.355(3) . ?
N8a B1a 1.553(4) . ?
C1a H018 0.9500 . ?
C1a C2a 1.382(4) . ?
C2a H01X 0.9500 . ?
C3a C2a 1.383(4) . ?
C3a H01V 0.9500 . ?
C4a C3a 1.378(4) . ?
C4a H01L 0.9500 . ?
C5a C4a 1.393(4) . ?
C6a H02B 0.9800 . ?
C6a H02C 0.9800 . ?
C6a H02D 0.9800 . ?
C7a C1a 1.387(4) . ?
C7a C5a 1.416(4) . ?
C7a C8a 1.490(3) . ?
C9a H01R 0.9800 . ?
C9a H01S 0.9800 . ?
C9a H01T 0.9800 . ?
C10a H01H 0.9500 . ?
C10a C11a 1.388(4) . ?
C11a H01P 0.9500 . ?
C11a C12a 1.379(4) . ?
C12a H01Z 0.9500 . ?
C13a C12a 1.383(4) . ?
C13a H01W 0.9500 . ?
C14a C13a 1.386(4) . ?
C14a H01M 0.9500 . ?
C15a C10a 1.393(4) . ?
C15a C14a 1.393(4) . ?
C15a C16a 1.474(4) . ?
C16a C17a 1.392(4) . ?
C17a H013 0.9500 . ?
C18a C17a 1.373(4) . ?
C18a C19a 1.493(4) . ?
C19a H01A 0.9800 . ?
C19a H01B 0.9800 . ?
C19a H01C 0.9800 . ?
C20a H01U 0.9500 . ?
C20a C21a 1.382(4) . ?
C21a H025 0.9500 . ?
C21a C22a 1.381(5) . ?
C22a H02F 0.9500 . ?
C23a C22a 1.380(5) . ?
C23a H022 0.9500 . ?
C24a C23a 1.384(4) . ?
C24a H01Q 0.9500 . ?
C25a C20a 1.394(4) . ?
C25a C24a 1.399(4) . ?
C26a C25a 1.469(4) . ?
C26a C27a 1.402(4) . ?
C27a H015 0.9500 . ?
C28a C27a 1.377(4) . ?
C28a C29a 1.494(4) . ?
C29a H01I 0.9800 . ?
C29a H01J 0.9800 . ?
C29a H01K 0.9800 . ?
C30a H019 0.9500 . ?
C30a C31a 1.386(4) . ?
C31a H01N 0.9500 . ?
C31a C32a 1.382(4) . ?
C32a H01O 0.9500 . ?
C33a C32a 1.381(4) . ?
C33a H01G 0.9500 . ?
C34a C33a 1.386(4) . ?
C34a H00Y 0.9500 . ?
C35a C30a 1.388(4) . ?
C35a C34a 1.395(4) . ?
C35a C36a 1.471(3) . ?
C36a C37a 1.395(4) . ?
C37a H010 0.9500 . ?
C38a C37a 1.380(4) . ?
C38a C39a 1.492(4) . ?
C39a H01D 0.9800 . ?
C39a H01E 0.9800 . ?
C39a H01F 0.9800 . ?
B1a H02A 1.0000 . ?
C1S H3 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C6S H033 0.9500 . ?
C6S C5S 1.3900 . ?
C5S H030 0.9500 . ?
C5S C4S 1.3900 . ?
C4S H031 0.9500 . ?
C4S C3S 1.3900 . ?
C3S H03D 0.9500 . ?
C3S C2S 1.3900 . ?
C2S H035 0.9500 . ?
C1Sa H03E 0.9500 . ?
C2Sa C1Sa 1.372(9) . ?
C2Sa H038 0.9500 . ?
C3Sa C2Sa 1.411(9) . ?
C3Sa H036 0.9500 . ?
C3Sa C4Sa 1.398(8) . ?
C4Sa H03F 0.9500 . ?
C5Sa C4Sa 1.384(9) . ?
C5Sa H037 0.9500 . ?
C5Sa C6Sa 1.367(9) . ?
C6Sa C1Sa 1.345(8) . ?
C6Sa H039 0.9500 . ?
C7S C8S 1.56(5) . ?
C7Sa C8Sa 1.51(2) . ?
C9Sa C8Sa 1.539(19) . ?
C9Sa C10Sa 1.538(19) . ?
C11Sa C10Sa 1.56(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 N2 C8 -1.4(3) . . . . ?
Zn1 O4 C8 N2 0.7(4) . . . . ?
Zn1 O4 C8 C7 -177.98(18) . . . . ?
Zn1 N3 N4 C18 -175.8(2) . . . . ?
Zn1 N3 N4 B1 0.5(4) . . . . ?
Zn1 N3 C16 C15 -8.2(5) . . . . ?
Zn1 N3 C16 C17 174.3(3) . . . . ?
Zn1 N5 N6 C28 -167.99(19) . . . . ?
Zn1 N5 N6 B1 11.7(3) . . . . ?
Zn1 N5 C26 C25 -19.6(4) . . . . ?
Zn1 N5 C26 C27 163.5(2) . . . . ?
Zn1 N7 N8 C38 -167.94(19) . . . . ?
Zn1 N7 N8 B1 15.2(3) . . . . ?
Zn1 N7 C36 C35 -20.2(5) . . . . ?
Zn1 N7 C36 C37 161.8(3) . . . . ?
S1 N1 C5 C4 -52.5(5) . . . . ?
S1 N1 C5 C7 133.5(3) . . . . ?
O1 S1 N1 C5 58.1(3) . . . . ?
O2 S1 N1 C5 -169.5(3) . . . . ?
O3 N2 C8 O4 0.6(4) . . . . ?
O3 N2 C8 C7 179.4(2) . . . . ?
O4 C8 C7 C1 -5.4(4) . . . . ?
O4 C8 C7 C5 172.4(3) . . . . ?
N1 C5 C4 C3 -176.1(4) . . . . ?
N2 C8 C7 C1 175.7(3) . . . . ?
N2 C8 C7 C5 -6.5(4) . . . . ?
N3 N4 C18 C17 -0.5(4) . . . . ?
N3 N4 C18 C19 -179.5(3) . . . . ?
N3 N4 B1 N6 58.6(5) . . . . ?
N3 N4 B1 N8 -60.8(4) . . . . ?
N3 C16 C17 C18 -0.2(4) . . . . ?
N4 N3 C16 C15 177.4(3) . . . . ?
N4 N3 C16 C17 -0.1(4) . . . . ?
N5 N6 C28 C27 0.5(3) . . . . ?
N5 N6 C28 C29 -178.8(3) . . . . ?
N5 N6 B1 N4 -66.1(4) . . . . ?
N5 N6 B1 N8 53.2(4) . . . . ?
N5 C26 C27 C28 -0.1(3) . . . . ?
N6 N5 C26 C25 177.2(2) . . . . ?
N6 N5 C26 C27 0.3(3) . . . . ?
N6 C28 C27 C26 -0.2(3) . . . . ?
N7 N8 C38 C37 -0.9(4) . . . . ?
N7 N8 C38 C39 178.2(3) . . . . ?
N7 N8 B1 N4 49.0(4) . . . . ?
N7 N8 B1 N6 -71.2(4) . . . . ?
N7 C36 C35 C30 -20.8(5) . . . . ?
N7 C36 C35 C34 161.0(3) . . . . ?
N7 C36 C37 C38 1.2(4) . . . . ?
N8 N7 C36 C35 176.4(3) . . . . ?
N8 N7 C36 C37 -1.7(3) . . . . ?
N8 C38 C37 C36 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C7 C5 N1 174.9(3) . . . . ?
C1 C7 C5 C4 0.9(5) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C5 C7 C1 C2 0.5(5) . . . . ?
C6 S1 N1 C5 -56.8(3) . . . . ?
C7 C1 C2 C3 -0.8(5) . . . . ?
C7 C5 C4 C3 -2.1(6) . . . . ?
C8 C7 C1 C2 178.4(3) . . . . ?
C8 C7 C5 N1 -2.9(5) . . . . ?
C8 C7 C5 C4 -176.8(3) . . . . ?
C9 O3 N2 C8 -166.7(2) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C10 C15 C14 C13 -0.1(5) . . . . ?
C10 C15 C16 N3 26.5(5) . . . . ?
C10 C15 C16 C17 -156.5(3) . . . . ?
C14 C13 C12 C11 -0.4(6) . . . . ?
C14 C15 C10 C11 1.7(5) . . . . ?
C14 C15 C16 N3 -152.8(3) . . . . ?
C14 C15 C16 C17 24.1(5) . . . . ?
C15 C10 C11 C12 -2.7(5) . . . . ?
C15 C14 C13 C12 -0.5(5) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C16 N3 N4 C18 0.4(4) . . . . ?
C16 N3 N4 B1 176.7(3) . . . . ?
C16 C15 C10 C11 -177.6(3) . . . . ?
C16 C15 C14 C13 179.3(3) . . . . ?
C16 C17 C18 N4 0.4(4) . . . . ?
C16 C17 C18 C19 179.3(4) . . . . ?
C18 N4 B1 N6 -125.9(4) . . . . ?
C18 N4 B1 N8 114.7(4) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C20 C25 C24 C23 -0.8(4) . . . . ?
C20 C25 C26 N5 -43.6(4) . . . . ?
C20 C25 C26 C27 132.6(3) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C24 C25 C20 C21 1.1(4) . . . . ?
C24 C25 C26 N5 140.5(3) . . . . ?
C24 C25 C26 C27 -43.4(4) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C25 C24 C23 C22 -0.5(5) . . . . ?
C25 C26 C27 C28 -176.6(3) . . . . ?
C26 N5 N6 C28 -0.5(3) . . . . ?
C26 N5 N6 B1 179.2(2) . . . . ?
C26 C25 C20 C21 -174.9(3) . . . . ?
C26 C25 C24 C23 175.2(3) . . . . ?
C28 N6 B1 N4 113.5(4) . . . . ?
C28 N6 B1 N8 -127.2(4) . . . . ?
C29 C28 C27 C26 179.0(3) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C33 C32 C31 C30 -0.5(6) . . . . ?
C34 C33 C32 C31 0.9(6) . . . . ?
C34 C35 C30 C31 0.7(5) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C35 C34 C33 C32 -0.5(5) . . . . ?
C35 C36 C37 C38 -176.8(3) . . . . ?
C36 N7 N8 C38 1.6(3) . . . . ?
C36 N7 N8 B1 -175.3(3) . . . . ?
C36 C35 C30 C31 -177.5(3) . . . . ?
C36 C35 C34 C33 177.9(3) . . . . ?
C37 C36 C35 C30 156.9(3) . . . . ?
C37 C36 C35 C34 -21.3(5) . . . . ?
C38 N8 B1 N4 -127.2(3) . . . . ?
C38 N8 B1 N6 112.5(3) . . . . ?
C39 C38 C37 C36 -179.1(3) . . . . ?
B1 N4 C18 C17 -176.4(4) . . . . ?
B1 N4 C18 C19 4.6(6) . . . . ?
B1 N6 C28 C27 -179.2(3) . . . . ?
B1 N6 C28 C29 1.6(5) . . . . ?
B1 N8 C38 C37 175.7(3) . . . . ?
B1 N8 C38 C39 -5.2(5) . . . . ?
Zn1a O3a C8a N2a -3.0(4) . . . . ?
Zn1a O3a C8a C7a 176.14(16) . . . . ?
Zn1a O4a N2a C8a 1.6(2) . . . . ?
Zn1a N3a C16a C15a 1.7(4) . . . . ?
Zn1a N3a C16a C17a -177.1(2) . . . . ?
Zn1a N5a C26a C25a -35.0(4) . . . . ?
Zn1a N5a C26a C27a 149.8(2) . . . . ?
Zn1a N7a N8a C38a -175.40(16) . . . . ?
Zn1a N7a N8a B1a 7.1(3) . . . . ?
Zn1a N7a C36a C35a -6.7(4) . . . . ?
Zn1a N7a C36a C37a 173.4(2) . . . . ?
S003 N1a C5a C4a 17.6(4) . . . . ?
S003 N1a C5a C7a -163.8(2) . . . . ?
O1a S003 N1a C5a -55.1(3) . . . . ?
O2a S003 N1a C5a 176.2(3) . . . . ?
O4a N2a C8a O3a 0.6(4) . . . . ?
O4a N2a C8a C7a -178.6(2) . . . . ?
N1a C5a C4a C3a 178.3(3) . . . . ?
N3a N4a C18a C17a -0.3(3) . . . . ?
N3a N4a C18a C19a -178.8(2) . . . . ?
N3a N4a B1a N6a -63.1(3) . . . . ?
N3a N4a B1a N8a 55.4(3) . . . . ?
N3a C16a C17a C18a 0.5(3) . . . . ?
N4a N3a C16a C15a 178.2(2) . . . . ?
N4a N3a C16a C17a -0.7(3) . . . . ?
N4a C18a C17a C16a -0.1(3) . . . . ?
N5a N6a C28a C27a -0.2(3) . . . . ?
N5a N6a C28a C29a -178.5(2) . . . . ?
N5a N6a B1a N4a 48.2(3) . . . . ?
N5a N6a B1a N8a -71.3(3) . . . . ?
N5a C26a C25a C20a -48.8(4) . . . . ?
N5a C26a C25a C24a 135.2(3) . . . . ?
N5a C26a C27a C28a 1.4(3) . . . . ?
N6a N5a C26a C25a 173.6(2) . . . . ?
N6a N5a C26a C27a -1.5(3) . . . . ?
N6a C28a C27a C26a -0.7(3) . . . . ?
N7a N8a C38a C37a 0.1(3) . . . . ?
N7a N8a C38a C39a 179.7(2) . . . . ?
N7a N8a B1a N4a -62.4(3) . . . . ?
N7a N8a B1a N6a 57.1(3) . . . . ?
N7a C36a C37a C38a -0.1(3) . . . . ?
N8a N7a C36a C35a -179.9(2) . . . . ?
N8a N7a C36a C37a 0.2(3) . . . . ?
N8a C38a C37a C36a 0.0(3) . . . . ?
C1a C7a C5a N1a -176.4(3) . . . . ?
C1a C7a C5a C4a 2.2(4) . . . . ?
C1a C7a C8a O3a 0.6(4) . . . . ?
C1a C7a C8a N2a 179.8(2) . . . . ?
C4a C3a C2a C1a 1.1(5) . . . . ?
C5a C4a C3a C2a -1.4(5) . . . . ?
C5a C7a C1a C2a -2.5(4) . . . . ?
C5a C7a C8a O3a 179.7(2) . . . . ?
C5a C7a C8a N2a -1.1(4) . . . . ?
C6a S003 N1a C5a 61.1(3) . . . . ?
C7a C1a C2a C3a 0.9(5) . . . . ?
C7a C5a C4a C3a -0.3(4) . . . . ?
C8a C7a C1a C2a 176.6(3) . . . . ?
C8a C7a C5a N1a 4.4(4) . . . . ?
C8a C7a C5a C4a -176.9(2) . . . . ?
C9a O4a N2a C8a 177.9(2) . . . . ?
C10a C11a C12a C13a -0.3(4) . . . . ?
C10a C15a C14a C13a -1.4(4) . . . . ?
C10a C15a C16a N3a 33.3(4) . . . . ?
C10a C15a C16a C17a -148.1(3) . . . . ?
C14a C13a C12a C11a 0.9(4) . . . . ?
C14a C15a C10a C11a 2.0(4) . . . . ?
C14a C15a C16a N3a -147.1(3) . . . . ?
C14a C15a C16a C17a 31.5(4) . . . . ?
C15a C10a C11a C12a -1.1(4) . . . . ?
C15a C14a C13a C12a -0.1(4) . . . . ?
C15a C16a C17a C18a -178.2(2) . . . . ?
C16a C15a C10a C11a -178.4(2) . . . . ?
C16a C15a C14a C13a 179.0(2) . . . . ?
C18a N4a N3a Zn1a 178.13(16) . . . . ?
C18a N4a N3a C16a 0.6(3) . . . . ?
C18a N4a B1a N6a 124.7(3) . . . . ?
C18a N4a B1a N8a -116.9(3) . . . . ?
C19a C18a C17a C16a 178.3(3) . . . . ?
C20a C21a C22a C23a 0.5(5) . . . . ?
C20a C25a C24a C23a 1.0(4) . . . . ?
C24a C23a C22a C21a 1.8(5) . . . . ?
C24a C25a C20a C21a 1.2(4) . . . . ?
C25a C20a C21a C22a -2.0(5) . . . . ?
C25a C24a C23a C22a -2.5(4) . . . . ?
C25a C26a C27a C28a -173.4(3) . . . . ?
C26a C25a C20a C21a -174.8(3) . . . . ?
C26a C25a C24a C23a 177.0(3) . . . . ?
C27a C26a C25a C20a 125.4(3) . . . . ?
C27a C26a C25a C24a -50.6(4) . . . . ?
C28a N6a N5a Zn1a -158.24(17) . . . . ?
C28a N6a N5a C26a 1.1(3) . . . . ?
C28a N6a B1a N4a -139.9(3) . . . . ?
C28a N6a B1a N8a 100.6(3) . . . . ?
C29a C28a C27a C26a 177.5(3) . . . . ?
C30a C31a C32a C33a -0.2(5) . . . . ?
C30a C35a C34a C33a 1.1(4) . . . . ?
C30a C35a C36a N7a -28.9(4) . . . . ?
C30a C35a C36a C37a 150.9(3) . . . . ?
C34a C33a C32a C31a -1.1(4) . . . . ?
C34a C35a C30a C31a -2.4(4) . . . . ?
C34a C35a C36a N7a 151.6(3) . . . . ?
C34a C35a C36a C37a -28.5(4) . . . . ?
C35a C30a C31a C32a 2.0(4) . . . . ?
C35a C34a C33a C32a 0.6(4) . . . . ?
C35a C36a C37a C38a -180.0(3) . . . . ?
C36a N7a N8a C38a -0.2(3) . . . . ?
C36a N7a N8a B1a -177.6(2) . . . . ?
C36a C35a C30a C31a 178.1(3) . . . . ?
C36a C35a C34a C33a -179.4(2) . . . . ?
C38a N8a B1a N4a 120.7(3) . . . . ?
C38a N8a B1a N6a -119.7(3) . . . . ?
C39a C38a C37a C36a -179.5(3) . . . . ?
B1a N4a N3a Zn1a 4.5(3) . . . . ?
B1a N4a N3a C16a -173.1(2) . . . . ?
B1a N4a C18a C17a 172.7(2) . . . . ?
B1a N4a C18a C19a -5.9(4) . . . . ?
B1a N6a N5a Zn1a 15.1(3) . . . . ?
B1a N6a N5a C26a 174.5(2) . . . . ?
B1a N6a C28a C27a -172.7(2) . . . . ?
B1a N6a C28a C29a 9.0(4) . . . . ?
B1a N8a C38a C37a 177.2(2) . . . . ?
B1a N8a C38a C39a -3.2(4) . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C5S C4S C3S C2S 0.0 . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C2Sa C3Sa C4Sa C5Sa 0.0(9) . . . . ?
C3Sa C2Sa C1Sa C6Sa 1.9(8) . . . . ?
C4Sa C3Sa C2Sa C1Sa -1.8(9) . . . . ?
C4Sa C5Sa C6Sa C1Sa -1.7(9) . . . . ?
C5Sa C6Sa C1Sa C2Sa -0.1(8) . . . . ?
C6Sa C5Sa C4Sa C3Sa 1.7(10) . . . . ?
C8Sa C9Sa C10Sa C11Sa 179.1(12) . . . . ?
C10Sa C9Sa C8Sa C7Sa -64.9(17) . . . . ?
