#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:55:27 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061131.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_7061131
loop_
_publ_author_name
'Karmakar, Mainak'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Large interaction energy for the homodimer and the heterodimer extracted
 from the supramolecular chain of a bent trinuclear zinc(ii) complex with
 a reduced Schiff base ligand
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1845
_journal_page_last               1856
_journal_paper_doi               10.1039/D1NJ03984A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C90 H126 I4 N10 O18 Zn6'
_chemical_formula_weight         2535.9395
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.055(3)
_cell_angle_beta                 98.993(3)
_cell_angle_gamma                101.935(3)
_cell_formula_units_Z            4
_cell_length_a                   14.8470(14)
_cell_length_b                   16.3744(15)
_cell_length_c                   23.080(2)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.272
_cell_measurement_theta_min      1.733
_cell_volume                     5274.4(8)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.514
_diffrn_reflns_theta_min         1.763
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.504
_exptl_transmission_factor_min   0.264
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0248(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         21906
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+8.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17668
_reflns_number_total             21845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03984a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061131.cif.
;
_cod_original_cell_volume        5274.5(9)
_cod_database_code               7061131
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38897(3) 0.82159(3) 0.57094(2) 0.03915(10) Uani 1 1 d . . . . .
Zn2 Zn 0.40443(3) 0.75733(3) 0.69316(2) 0.03299(9) Uani 1 1 d . . . . .
Zn3 Zn 0.54799(3) 0.76806(3) 0.81415(2) 0.03372(9) Uani 1 1 d . . . . .
I1 I 0.28942(3) 0.93084(2) 0.53911(2) 0.07064(10) Uani 1 1 d . . . . .
I2 I 0.60178(2) 0.63429(2) 0.84045(2) 0.05857(9) Uani 1 1 d . . . . .
O1 O 0.41154(17) 0.76072(17) 0.78074(10) 0.0384(6) Uani 1 1 d . . . . .
O2 O 0.53467(16) 0.74263(16) 0.72138(10) 0.0355(6) Uani 1 1 d . . . . .
O3 O 0.5349(2) 0.6192(2) 0.62636(13) 0.0556(8) Uani 1 1 d . . . . .
O4 O 0.26366(18) 0.77824(18) 0.71275(12) 0.0432(6) Uani 1 1 d . . . . .
O5 O 0.43455(18) 0.86572(16) 0.66204(11) 0.0408(6) Uani 1 1 d . . . . .
O6 O 0.34172(18) 0.71732(15) 0.60588(10) 0.0377(6) Uani 1 1 d . . . . .
O7 O 0.34668(18) 0.60803(16) 0.67449(11) 0.0412(6) Uani 1 1 d . . . . .
O8 O 0.3978(2) 0.96249(19) 0.75966(14) 0.0596(8) Uani 1 1 d . . . . .
N1 N 0.5226(2) 0.8096(2) 0.90310(13) 0.0398(7) Uani 1 1 d . . . . .
H1N H 0.566968 0.789864 0.929924 0.048 Uiso 1 1 calc R U . . .
N2 N 0.6614(2) 0.87321(19) 0.82553(13) 0.0383(7) Uani 1 1 d . . . . .
H2N H 0.717041 0.859446 0.846494 0.046 Uiso 1 1 calc R U . . .
N3 N 0.3490(2) 0.7364(2) 0.48400(14) 0.0434(8) Uani 1 1 d . . . . .
H3N H 0.330797 0.771091 0.456069 0.052 Uiso 1 1 calc R U . . .
N4 N 0.5238(2) 0.8741(2) 0.55621(15) 0.0467(8) Uani 1 1 d . . . . .
H4N H 0.516003 0.917826 0.533522 0.056 Uiso 1 1 calc R U . . .
C1 C 0.2081(3) 0.8203(3) 0.6781(2) 0.0633(13) Uani 1 1 d . . . . .
H1A H 0.215492 0.807428 0.636968 0.095 Uiso 1 1 calc R U . . .
H1B H 0.143122 0.800504 0.679584 0.095 Uiso 1 1 calc R U . . .
H1C H 0.228179 0.881132 0.694280 0.095 Uiso 1 1 calc R U . . .
C2 C 0.2622(3) 0.7891(2) 0.77335(17) 0.0377(8) Uani 1 1 d . . . . .
C3 C 0.1876(3) 0.8064(2) 0.7983(2) 0.0454(10) Uani 1 1 d . . . . .
H3 H 0.134489 0.813457 0.774438 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1935(3) 0.8132(3) 0.8595(2) 0.0530(11) Uani 1 1 d . . . . .
H4 H 0.144191 0.825618 0.877146 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2716(3) 0.8017(3) 0.89447(19) 0.0478(10) Uani 1 1 d . . . . .
H5 H 0.274386 0.806673 0.935561 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3471(3) 0.7828(2) 0.86973(17) 0.0388(8) Uani 1 1 d . . . . .
C7 C 0.3424(2) 0.7779(2) 0.80818(16) 0.0328(7) Uani 1 1 d . . . . .
C8 C 0.4276(3) 0.7623(3) 0.90717(17) 0.0459(9) Uani 1 1 d . . . . .
H8A H 0.421559 0.774697 0.948998 0.055 Uiso 1 1 calc R U . . .
H8B H 0.422958 0.701213 0.894924 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5402(3) 0.9024(3) 0.92820(19) 0.0517(11) Uani 1 1 d . . . . .
H9A H 0.531952 0.911618 0.969631 0.062 Uiso 1 1 calc R U . . .
H9B H 0.493594 0.924404 0.905680 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6380(3) 0.9535(3) 0.92685(18) 0.0535(11) Uani 1 1 d . . . . .
C11 C 0.6438(4) 1.0472(3) 0.9576(2) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.704278 1.082488 0.958052 0.132 Uiso 1 1 calc R U . . .
H11B H 0.595537 1.067174 0.935755 0.132 Uiso 1 1 calc R U . . .
H11C H 0.635055 1.050350 0.998285 0.132 Uiso 1 1 calc R U . . .
C12 C 0.7159(3) 0.9222(4) 0.9610(2) 0.0753(16) Uani 1 1 d . . . . .
H12A H 0.776087 0.955816 0.959071 0.113 Uiso 1 1 calc R U . . .
H12B H 0.710191 0.928065 1.002357 0.113 Uiso 1 1 calc R U . . .
H12C H 0.710416 0.862956 0.942975 0.113 Uiso 1 1 calc R U . . .
C13 C 0.6514(3) 0.9544(3) 0.86243(18) 0.0488(10) Uani 1 1 d . . . . .
H13A H 0.598040 0.970160 0.841446 0.059 Uiso 1 1 calc R U . . .
H13B H 0.706978 0.999134 0.864691 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6819(3) 0.8907(3) 0.76762(17) 0.0431(9) Uani 1 1 d . . . . .
H14A H 0.740480 0.934387 0.776238 0.052 Uiso 1 1 calc R U . . .
H14B H 0.632682 0.914350 0.749619 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6898(3) 0.8149(3) 0.72194(17) 0.0399(8) Uani 1 1 d . . . . .
C16 C 0.7713(3) 0.8186(3) 0.6988(2) 0.0544(11) Uani 1 1 d . . . . .
H16 H 0.823737 0.864035 0.715520 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7742(3) 0.7549(3) 0.6512(2) 0.0603(12) Uani 1 1 d . . . . .
H17 H 0.828711 0.757439 0.635795 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6968(3) 0.6874(3) 0.6262(2) 0.0530(11) Uani 1 1 d . . . . .
H18 H 0.699179 0.644824 0.593742 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6157(3) 0.6826(3) 0.64898(16) 0.0396(8) Uani 1 1 d . . . . .
C20 C 0.6114(2) 0.7462(2) 0.69811(15) 0.0345(8) Uani 1 1 d . . . . .
C21 C 0.5332(3) 0.5556(3) 0.5744(2) 0.0661(14) Uani 1 1 d . . . . .
H21A H 0.472964 0.515137 0.563118 0.099 Uiso 1 1 calc R U . . .
H21B H 0.543883 0.582417 0.541723 0.099 Uiso 1 1 calc R U . . .
H21C H 0.581499 0.526222 0.583186 0.099 Uiso 1 1 calc R U . . .
C22 C 0.3827(3) 0.5563(3) 0.71133(19) 0.0513(10) Uani 1 1 d . . . . .
H22A H 0.400961 0.588127 0.752580 0.077 Uiso 1 1 calc R U . . .
H22B H 0.334982 0.505256 0.708060 0.077 Uiso 1 1 calc R U . . .
H22C H 0.436387 0.540963 0.698081 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3170(2) 0.5726(2) 0.61374(16) 0.0349(8) Uani 1 1 d . . . . .
C24 C 0.2916(3) 0.4865(3) 0.58760(18) 0.0439(9) Uani 1 1 d . . . . .
H24 H 0.296584 0.446812 0.611142 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2582(3) 0.4586(3) 0.52536(19) 0.0516(11) Uani 1 1 d . . . . .
H25 H 0.240929 0.400295 0.507243 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2509(3) 0.5172(3) 0.49124(18) 0.0483(10) Uani 1 1 d . . . . .
H26 H 0.227716 0.498051 0.449906 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2773(3) 0.6051(3) 0.51679(16) 0.0405(9) Uani 1 1 d . . . . .
C28 C 0.3129(2) 0.6335(2) 0.57863(15) 0.0341(8) Uani 1 1 d . . . . .
C29 C 0.2626(3) 0.6686(3) 0.47957(18) 0.0480(10) Uani 1 1 d . . . . .
H29A H 0.239635 0.638110 0.437706 0.058 Uiso 1 1 calc R U . . .
H29B H 0.214505 0.695750 0.492278 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4222(3) 0.6993(3) 0.4607(2) 0.0554(11) Uani 1 1 d . . . . .
H30A H 0.395090 0.663417 0.420608 0.066 Uiso 1 1 calc R U . . .
H30B H 0.441131 0.662633 0.486227 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5100(3) 0.7650(3) 0.4574(2) 0.0564(11) Uani 1 1 d . . . . .
C32 C 0.5737(4) 0.7133(4) 0.4286(3) 0.0842(17) Uani 1 1 d . . . . .
H32A H 0.541259 0.680840 0.388963 0.126 Uiso 1 1 calc R U . . .
H32B H 0.630243 0.751935 0.425850 0.126 Uiso 1 1 calc R U . . .
H32C H 0.589283 0.674957 0.453030 0.126 Uiso 1 1 calc R U . . .
C33 C 0.4839(4) 0.8266(4) 0.4189(2) 0.0756(16) Uani 1 1 d . . . . .
H33A H 0.447960 0.794140 0.380028 0.113 Uiso 1 1 calc R U . . .
H33B H 0.447188 0.860767 0.438511 0.113 Uiso 1 1 calc R U . . .
H33C H 0.540210 0.863383 0.414022 0.113 Uiso 1 1 calc R U . . .
C34 C 0.5675(3) 0.8141(3) 0.51985(19) 0.0543(11) Uani 1 1 d . . . . .
H34A H 0.580981 0.772646 0.542709 0.065 Uiso 1 1 calc R U . . .
H34B H 0.627099 0.846611 0.514853 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5923(3) 0.9189(3) 0.61229(19) 0.0524(10) Uani 1 1 d . . . . .
H35A H 0.647234 0.951307 0.601587 0.063 Uiso 1 1 calc R U . . .
H35B H 0.612198 0.875960 0.631432 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5606(3) 0.9791(3) 0.65808(18) 0.0459(9) Uani 1 1 d . . . . .
C37 C 0.6125(3) 1.0638(3) 0.6802(2) 0.0573(12) Uani 1 1 d . . . . .
H37 H 0.661555 1.085215 0.662402 0.069 Uiso 1 1 calc R U . . .
C38 C 0.5922(4) 1.1158(3) 0.7276(2) 0.0661(13) Uani 1 1 d . . . . .
H38 H 0.626705 1.172446 0.741391 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5206(3) 1.0845(3) 0.7551(2) 0.0584(12) Uani 1 1 d . . . . .
H39 H 0.507791 1.120012 0.787774 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4674(3) 1.0002(3) 0.73412(19) 0.0474(10) Uani 1 1 d . . . . .
C41 C 0.4862(3) 0.9470(2) 0.68418(17) 0.0415(9) Uani 1 1 d . . . . .
C42 C 0.3807(4) 1.0119(3) 0.8125(2) 0.0692(14) Uani 1 1 d . . . . .
H42A H 0.330498 0.978467 0.825893 0.104 Uiso 1 1 calc R U . . .
H42B H 0.436634 1.028498 0.843485 0.104 Uiso 1 1 calc R U . . .
H42C H 0.363569 1.062362 0.803763 0.104 Uiso 1 1 calc R U . . .
Zn4 Zn -0.02851(3) 0.23884(2) 0.68674(2) 0.03112(9) Uani 1 1 d . . . . .
Zn5 Zn 0.07364(3) 0.23074(3) 0.81604(2) 0.03146(9) Uani 1 1 d . . . . .
Zn6 Zn 0.25361(3) 0.31684(3) 0.92116(2) 0.03314(9) Uani 1 1 d . . . . .
I3 I -0.19342(2) 0.27647(2) 0.66965(2) 0.05104(8) Uani 1 1 d . . . . .
I4 I 0.39295(2) 0.24061(2) 0.94477(2) 0.05169(8) Uani 1 1 d . . . . .
O9 O -0.00782(18) 0.15480(14) 0.73901(10) 0.0359(5) Uani 1 1 d . . . . .
O10 O 0.03381(17) 0.31447(14) 0.77101(10) 0.0324(5) Uani 1 1 d . . . . .
O11 O 0.07999(19) 0.09177(16) 0.81939(12) 0.0451(6) Uani 1 1 d . . . . .
O12 O 0.0039(2) 0.41379(18) 0.86804(13) 0.0590(8) Uani 1 1 d . . . . .
O13 O 0.21483(17) 0.27606(17) 0.82920(10) 0.0386(6) Uani 1 1 d . . . . .
O14 O 0.11310(16) 0.25873(16) 0.90580(10) 0.0346(5) Uani 1 1 d . . . . .
O15 O 0.2288(2) 0.14791(18) 0.74077(13) 0.0553(8) Uani 1 1 d . . . . .
O16 O -0.06462(17) 0.21152(18) 0.85487(11) 0.0418(6) Uani 1 1 d . . . . .
N5 N -0.0692(2) 0.13202(19) 0.60836(13) 0.0387(7) Uani 1 1 d . . . . .
H5N H -0.116359 0.146528 0.579972 0.046 Uiso 1 1 calc R U . . .
N6 N 0.0689(2) 0.30907(19) 0.64763(13) 0.0353(7) Uani 1 1 d . . . . .
H6N H 0.034260 0.337966 0.621695 0.042 Uiso 1 1 calc R U . . .
N7 N 0.2483(2) 0.36502(19) 1.01261(13) 0.0355(7) Uani 1 1 d . . . . .
H7N H 0.310434 0.367715 1.035850 0.043 Uiso 1 1 calc R U . . .
N8 N 0.3267(2) 0.43864(19) 0.91419(13) 0.0385(7) Uani 1 1 d . . . . .
H8N H 0.392827 0.444044 0.931629 0.046 Uiso 1 1 calc R U . . .
C43 C -0.1588(3) 0.1964(4) 0.8230(2) 0.0761(17) Uani 1 1 d . . . . .
H43A H -0.161943 0.176072 0.780711 0.114 Uiso 1 1 calc R U . . .
H43B H -0.198956 0.153988 0.837235 0.114 Uiso 1 1 calc R U . . .
H43C H -0.179054 0.248782 0.829665 0.114 Uiso 1 1 calc R U . . .
C44 C -0.0448(2) 0.2409(2) 0.91626(16) 0.0348(8) Uani 1 1 d . . . . .
C45 C -0.1112(3) 0.2476(3) 0.95170(18) 0.0437(9) Uani 1 1 d . . . . .
H45 H -0.174886 0.233384 0.934221 0.052 Uiso 1 1 calc R U . . .
C46 C -0.0811(3) 0.2759(3) 1.01386(18) 0.0478(10) Uani 1 1 d . . . . .
H46 H -0.124957 0.281466 1.038098 0.057 Uiso 1 1 calc R U . . .
C47 C 0.0120(3) 0.2957(2) 1.03961(17) 0.0416(9) Uani 1 1 d . . . . .
H47 H 0.030707 0.313438 1.081339 0.050 Uiso 1 1 calc R U . . .
C48 C 0.0800(3) 0.2897(2) 1.00450(15) 0.0344(8) Uani 1 1 d . . . . .
C49 C 0.0515(2) 0.2641(2) 0.94208(15) 0.0312(7) Uani 1 1 d . . . . .
C50 C 0.1815(3) 0.3031(3) 1.03393(16) 0.0409(9) Uani 1 1 d . . . . .
H50A H 0.188431 0.322869 1.077147 0.049 Uiso 1 1 calc R U . . .
H50B H 0.198129 0.248256 1.026655 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2348(3) 0.4523(3) 1.02889(19) 0.0466(10) Uani 1 1 d . . . . .
H51A H 0.234694 0.466254 1.071661 0.056 Uiso 1 1 calc R U . . .
H51B H 0.173416 0.452846 1.007386 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3084(3) 0.5223(3) 1.01553(18) 0.0445(9) Uani 1 1 d . . . . .
C53 C 0.2858(4) 0.6086(3) 1.0401(3) 0.0724(15) Uani 1 1 d . . . . .
H53A H 0.330806 0.654513 1.032527 0.109 Uiso 1 1 calc R U . . .
H53B H 0.223797 0.608287 1.020367 0.109 Uiso 1 1 calc R U . . .
H53C H 0.288795 0.616672 1.082739 0.109 Uiso 1 1 calc R U . . .
C54 C 0.4078(3) 0.5243(3) 1.0467(2) 0.0558(11) Uani 1 1 d . . . . .
H54A H 0.452201 0.568920 1.037388 0.084 Uiso 1 1 calc R U . . .
H54B H 0.411983 0.535069 1.089560 0.084 Uiso 1 1 calc R U . . .
H54C H 0.421604 0.469974 1.032822 0.084 Uiso 1 1 calc R U . . .
C55 C 0.3019(3) 0.5148(3) 0.94766(19) 0.0496(10) Uani 1 1 d . . . . .
H55A H 0.238120 0.514238 0.929696 0.060 Uiso 1 1 calc R U . . .
H55B H 0.342997 0.565852 0.942123 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3243(3) 0.4445(3) 0.85085(18) 0.0471(10) Uani 1 1 d . . . . .
H56A H 0.369345 0.496489 0.850508 0.057 Uiso 1 1 calc R U . . .
H56B H 0.262380 0.449927 0.833855 0.057 Uiso 1 1 calc R U . . .
C57 C 0.3453(3) 0.3705(3) 0.81103(16) 0.0411(9) Uani 1 1 d . . . . .
C58 C 0.4222(3) 0.3834(3) 0.7829(2) 0.0596(12) Uani 1 1 d . . . . .
H58 H 0.464281 0.436932 0.792252 0.072 Uiso 1 1 calc R U . . .
C59 C 0.4356(4) 0.3166(4) 0.7413(2) 0.0725(15) Uani 1 1 d . . . . .
H59 H 0.487514 0.324970 0.723274 0.087 Uiso 1 1 calc R U . . .
C60 C 0.3722(3) 0.2373(3) 0.7264(2) 0.0613(12) Uani 1 1 d . . . . .
H60 H 0.380857 0.193071 0.697599 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2963(3) 0.2234(3) 0.75383(17) 0.0426(9) Uani 1 1 d . . . . .
C62 C 0.2843(2) 0.2898(2) 0.79853(15) 0.0369(8) Uani 1 1 d . . . . .
C63 C 0.2323(4) 0.0825(3) 0.6908(2) 0.0602(12) Uani 1 1 d . . . . .
H63A H 0.181697 0.033020 0.686193 0.090 Uiso 1 1 calc R U . . .
H63B H 0.226173 0.103608 0.654686 0.090 Uiso 1 1 calc R U . . .
H63C H 0.291231 0.066945 0.697926 0.090 Uiso 1 1 calc R U . . .
C64 C 0.1471(4) 0.0684(3) 0.8601(2) 0.0769(16) Uani 1 1 d . . . . .
H64A H 0.168914 0.113080 0.896316 0.115 Uiso 1 1 calc R U . . .
H64B H 0.118344 0.015943 0.869757 0.115 Uiso 1 1 calc R U . . .
H64C H 0.199280 0.060458 0.841679 0.115 Uiso 1 1 calc R U . . .
C65 C 0.0401(3) 0.0356(2) 0.76442(17) 0.0370(8) Uani 1 1 d . . . . .
C66 C 0.0445(3) -0.0483(3) 0.7499(2) 0.0499(10) Uani 1 1 d . . . . .
H66 H 0.076942 -0.071491 0.777778 0.060 Uiso 1 1 calc R U . . .
C67 C 0.0001(3) -0.0982(3) 0.6932(2) 0.0526(11) Uani 1 1 d . . . . .
H67 H 0.004198 -0.154810 0.682513 0.063 Uiso 1 1 calc R U . . .
C68 C -0.0494(3) -0.0648(2) 0.65300(19) 0.0455(10) Uani 1 1 d . . . . .
H68 H -0.079084 -0.099418 0.615139 0.055 Uiso 1 1 calc R U . . .
C69 C -0.0570(3) 0.0199(2) 0.66707(16) 0.0367(8) Uani 1 1 d . . . . .
C70 C -0.0086(2) 0.0721(2) 0.72304(16) 0.0332(8) Uani 1 1 d . . . . .
C71 C -0.1194(3) 0.0547(2) 0.62522(17) 0.0425(9) Uani 1 1 d . . . . .
H71A H -0.147916 0.010331 0.588822 0.051 Uiso 1 1 calc R U . . .
H71B H -0.169623 0.068810 0.644431 0.051 Uiso 1 1 calc R U . . .
C72 C 0.0025(3) 0.1124(3) 0.57436(18) 0.0501(10) Uani 1 1 d . . . . .
H72A H -0.027960 0.067426 0.538573 0.060 Uiso 1 1 calc R U . . .
H72B H 0.046449 0.090203 0.598949 0.060 Uiso 1 1 calc R U . . .
C73 C 0.0578(3) 0.1890(3) 0.55512(17) 0.0503(10) Uani 1 1 d . . . . .
C74 C 0.1277(4) 0.1538(3) 0.5204(2) 0.0823(18) Uani 1 1 d . . . . .
H74A H 0.167850 0.130822 0.546268 0.124 Uiso 1 1 calc R U . . .
H74B H 0.093490 0.109254 0.485834 0.124 Uiso 1 1 calc R U . . .
H74C H 0.165154 0.199292 0.507378 0.124 Uiso 1 1 calc R U . . .
C75 C -0.0064(4) 0.2255(3) 0.5150(2) 0.0756(16) Uani 1 1 d . . . . .
H75A H 0.030324 0.273309 0.503783 0.113 Uiso 1 1 calc R U . . .
H75B H -0.038468 0.182096 0.479401 0.113 Uiso 1 1 calc R U . . .
H75C H -0.051628 0.244353 0.536420 0.113 Uiso 1 1 calc R U . . .
C76 C 0.1188(3) 0.2582(3) 0.60931(17) 0.0464(10) Uani 1 1 d . . . . .
H76A H 0.155359 0.230693 0.634615 0.056 Uiso 1 1 calc R U . . .
H76B H 0.162828 0.297602 0.594488 0.056 Uiso 1 1 calc R U . . .
C77 C 0.1425(3) 0.3771(2) 0.69256(16) 0.0409(9) Uani 1 1 d . . . . .
H77A H 0.177972 0.412795 0.670752 0.049 Uiso 1 1 calc R U . . .
H77B H 0.185557 0.349447 0.712933 0.049 Uiso 1 1 calc R U . . .
C78 C 0.1111(3) 0.4346(2) 0.73972(16) 0.0362(8) Uani 1 1 d . . . . .
C79 C 0.1411(3) 0.5237(3) 0.74906(19) 0.0504(10) Uani 1 1 d . . . . .
H79 H 0.171724 0.547256 0.721706 0.060 Uiso 1 1 calc R U . . .
C80 C 0.1256(4) 0.5765(3) 0.7981(2) 0.0616(13) Uani 1 1 d . . . . .
H80 H 0.145997 0.635709 0.804099 0.074 Uiso 1 1 calc R U . . .
C81 C 0.0797(3) 0.5420(3) 0.8391(2) 0.0547(11) Uani 1 1 d . . . . .
H81 H 0.069804 0.578126 0.872582 0.066 Uiso 1 1 calc R U . . .
C82 C 0.0485(3) 0.4543(2) 0.83012(17) 0.0407(9) Uani 1 1 d . . . . .
C83 C 0.0636(2) 0.3992(2) 0.77970(15) 0.0321(7) Uani 1 1 d . . . . .
C84 C -0.0116(4) 0.4649(3) 0.9206(2) 0.0650(13) Uani 1 1 d . . . . .
H84A H -0.043321 0.428479 0.942966 0.098 Uiso 1 1 calc R U . . .
H84B H 0.047667 0.498466 0.945117 0.098 Uiso 1 1 calc R U . . .
H84C H -0.049641 0.502372 0.909380 0.098 Uiso 1 1 calc R U . . .
N91 N -0.0037(4) 0.5611(3) 0.6172(3) 0.0854(14) Uani 1 1 d . . . . .
O91 O -0.0042(4) 0.4232(3) 0.5815(2) 0.1014(15) Uani 1 1 d . . . . .
C91 C -0.0280(5) 0.4791(5) 0.6149(4) 0.107(2) Uani 1 1 d . . . . .
H91 H -0.066522 0.461632 0.640675 0.128 Uiso 1 1 calc R U . . .
C92 C -0.0344(8) 0.6220(7) 0.6591(5) 0.198(5) Uani 1 1 d . . . . .
H92A H -0.083129 0.591867 0.675514 0.297 Uiso 1 1 calc R U . . .
H92B H -0.058126 0.661101 0.638342 0.297 Uiso 1 1 calc R U . . .
H92C H 0.017773 0.653428 0.691120 0.297 Uiso 1 1 calc R U . . .
C93 C 0.0596(8) 0.5907(6) 0.5806(5) 0.169(4) Uani 1 1 d . . . . .
H93A H 0.078660 0.542972 0.559248 0.254 Uiso 1 1 calc R U . . .
H93B H 0.113871 0.631892 0.605809 0.254 Uiso 1 1 calc R U . . .
H93C H 0.028554 0.616970 0.552280 0.254 Uiso 1 1 calc R U . . .
O94A O 0.8739(5) 0.6866(6) 0.8069(3) 0.1112(13) Uiso 0.678(6) 1 d D U P A 1
N94A N 0.7782(8) 0.5489(7) 0.7548(5) 0.1112(13) Uiso 0.678(6) 1 d D U P A 1
C94A C 0.7016(8) 0.5035(8) 0.7065(5) 0.1112(13) Uiso 0.678(6) 1 d D U P A 1
H94A H 0.725293 0.482038 0.671714 0.167 Uiso 0.678(6) 1 calc R U P A 1
H94B H 0.663054 0.541379 0.696858 0.167 Uiso 0.678(6) 1 calc R U P A 1
H94C H 0.664674 0.456300 0.718207 0.167 Uiso 0.678(6) 1 calc R U P A 1
C95A C 0.8282(8) 0.5041(7) 0.7901(5) 0.1112(13) Uiso 0.678(6) 1 d D U P A 1
H95A H 0.888903 0.506511 0.780005 0.167 Uiso 0.678(6) 1 calc R U P A 1
H95B H 0.793695 0.445344 0.782081 0.167 Uiso 0.678(6) 1 calc R U P A 1
H95C H 0.835943 0.530296 0.832087 0.167 Uiso 0.678(6) 1 calc R U P A 1
C96A C 0.8046(8) 0.6382(8) 0.7691(5) 0.1112(13) Uiso 0.678(6) 1 d D U P A 1
H96A H 0.765875 0.665173 0.747990 0.133 Uiso 0.678(6) 1 calc R U P A 1
O94B O 0.8603(11) 0.6269(12) 0.8142(7) 0.1112(13) Uiso 0.322(6) 1 d D U P A 2
N94B N 0.7435(14) 0.5020(13) 0.7568(9) 0.1112(13) Uiso 0.322(6) 1 d D U P A 2
C94B C 0.6579(15) 0.4808(17) 0.7146(11) 0.1112(13) Uiso 0.322(6) 1 d D U P A 2
H94D H 0.650307 0.425520 0.688625 0.167 Uiso 0.322(6) 1 calc R U P A 2
H94E H 0.658399 0.523147 0.691019 0.167 Uiso 0.322(6) 1 calc R U P A 2
H94F H 0.606786 0.479424 0.735549 0.167 Uiso 0.322(6) 1 calc R U P A 2
C95B C 0.7497(17) 0.4440(14) 0.7947(10) 0.1112(13) Uiso 0.322(6) 1 d D U P A 2
H95D H 0.793813 0.411274 0.784053 0.167 Uiso 0.322(6) 1 calc R U P A 2
H95E H 0.689007 0.405916 0.789717 0.167 Uiso 0.322(6) 1 calc R U P A 2
H95F H 0.770420 0.475476 0.835928 0.167 Uiso 0.322(6) 1 calc R U P A 2
C96B C 0.8040(18) 0.5855(15) 0.7640(11) 0.1112(13) Uiso 0.322(6) 1 d D U P A 2
H96B H 0.802585 0.610770 0.731175 0.133 Uiso 0.322(6) 1 calc R U P A 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'
I I -0.4742 1.8119 '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 O6 75.55(10) . . ?
O5 Zn1 N4 91.06(12) . . ?
O6 Zn1 N4 130.67(12) . . ?
O5 Zn1 N3 160.37(11) . . ?
O6 Zn1 N3 87.66(11) . . ?
N4 Zn1 N3 92.34(13) . . ?
O5 Zn1 I1 104.14(8) . . ?
O6 Zn1 I1 126.37(7) . . ?
N4 Zn1 I1 102.86(9) . . ?
N3 Zn1 I1 93.93(9) . . ?
O1 Zn2 O6 153.51(11) . . ?
O1 Zn2 O2 76.31(9) . . ?
O6 Zn2 O2 120.40(10) . . ?
O1 Zn2 O5 122.17(11) . . ?
O6 Zn2 O5 77.19(10) . . ?
O2 Zn2 O5 101.26(11) . . ?
O1 Zn2 O4 74.18(9) . . ?
O6 Zn2 O4 87.61(10) . . ?
O2 Zn2 O4 150.47(9) . . ?
O5 Zn2 O4 93.57(10) . . ?
O1 Zn2 O7 87.61(10) . . ?
O6 Zn2 O7 73.31(9) . . ?
O2 Zn2 O7 88.94(10) . . ?
O5 Zn2 O7 149.95(9) . . ?
O4 Zn2 O7 90.81(10) . . ?
O1 Zn3 O2 74.63(9) . . ?
O1 Zn3 N2 126.51(12) . . ?
O2 Zn3 N2 91.29(11) . . ?
O1 Zn3 N1 88.31(11) . . ?
O2 Zn3 N1 161.56(11) . . ?
N2 Zn3 N1 93.37(11) . . ?
O1 Zn3 I2 121.11(8) . . ?
O2 Zn3 I2 102.01(7) . . ?
N2 Zn3 I2 112.21(9) . . ?
N1 Zn3 I2 92.71(9) . . ?
C7 O1 Zn2 121.4(2) . . ?
C7 O1 Zn3 131.2(2) . . ?
Zn2 O1 Zn3 105.01(10) . . ?
C20 O2 Zn2 134.7(2) . . ?
C20 O2 Zn3 119.3(2) . . ?
Zn2 O2 Zn3 102.41(10) . . ?
C19 O3 C21 117.7(3) . . ?
C2 O4 C1 118.1(3) . . ?
C2 O4 Zn2 111.8(2) . . ?
C1 O4 Zn2 122.3(2) . . ?
C41 O5 Zn2 136.7(2) . . ?
C41 O5 Zn1 119.2(2) . . ?
Zn2 O5 Zn1 102.92(11) . . ?
C28 O6 Zn2 121.5(2) . . ?
C28 O6 Zn1 129.8(2) . . ?
Zn2 O6 Zn1 103.12(11) . . ?
C23 O7 C22 117.5(3) . . ?
C23 O7 Zn2 111.0(2) . . ?
C22 O7 Zn2 123.3(2) . . ?
C40 O8 C42 117.5(4) . . ?
C9 N1 C8 112.2(3) . . ?
C9 N1 Zn3 117.9(2) . . ?
C8 N1 Zn3 109.8(2) . . ?
C9 N1 H1N 105.3 . . ?
C8 N1 H1N 105.3 . . ?
Zn3 N1 H1N 105.3 . . ?
C14 N2 C13 107.3(3) . . ?
C14 N2 Zn3 113.1(2) . . ?
C13 N2 Zn3 114.5(2) . . ?
C14 N2 H2N 107.2 . . ?
C13 N2 H2N 107.2 . . ?
Zn3 N2 H2N 107.2 . . ?
C30 N3 C29 111.2(3) . . ?
C30 N3 Zn1 117.2(3) . . ?
C29 N3 Zn1 111.1(2) . . ?
C30 N3 H3N 105.4 . . ?
C29 N3 H3N 105.4 . . ?
Zn1 N3 H3N 105.4 . . ?
C35 N4 C34 108.0(3) . . ?
C35 N4 Zn1 113.2(3) . . ?
C34 N4 Zn1 116.5(3) . . ?
C35 N4 H4N 106.1 . . ?
C34 N4 H4N 106.1 . . ?
Zn1 N4 H4N 106.1 . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C2 C3 124.2(4) . . ?
O4 C2 C7 114.1(3) . . ?
C3 C2 C7 121.7(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C8 120.9(3) . . ?
C7 C6 C8 120.8(3) . . ?
O1 C7 C2 118.3(3) . . ?
O1 C7 C6 122.4(3) . . ?
C2 C7 C6 119.3(3) . . ?
N1 C8 C6 115.0(3) . . ?
N1 C8 H8A 108.5 . . ?
C6 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C6 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N1 C9 C10 114.1(3) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C12 112.1(4) . . ?
C9 C10 C13 112.3(3) . . ?
C12 C10 C13 110.9(4) . . ?
C9 C10 C11 105.9(4) . . ?
C12 C10 C11 109.5(4) . . ?
C13 C10 C11 105.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 116.4(3) . . ?
N2 C13 H13A 108.2 . . ?
C10 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C10 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N2 C14 C15 115.9(3) . . ?
N2 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 120.6(4) . . ?
C16 C15 C14 119.6(4) . . ?
C20 C15 C14 119.4(3) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O3 C19 C18 124.5(3) . . ?
O3 C19 C20 115.1(3) . . ?
C18 C19 C20 120.4(4) . . ?
O2 C20 C15 120.0(3) . . ?
O2 C20 C19 121.6(3) . . ?
C15 C20 C19 118.4(3) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 O7 125.3(3) . . ?
C24 C23 C28 121.0(3) . . ?
O7 C23 C28 113.7(3) . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 C29 119.9(3) . . ?
C26 C27 C29 121.1(3) . . ?
O6 C28 C27 122.0(3) . . ?
O6 C28 C23 119.0(3) . . ?
C27 C28 C23 119.0(3) . . ?
N3 C29 C27 113.8(3) . . ?
N3 C29 H29A 108.8 . . ?
C27 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C27 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N3 C30 C31 114.9(4) . . ?
N3 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N3 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C34 C31 C30 112.4(3) . . ?
C34 C31 C33 111.2(4) . . ?
C30 C31 C33 110.8(4) . . ?
C34 C31 C32 105.5(4) . . ?
C30 C31 C32 106.4(4) . . ?
C33 C31 C32 110.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C31 116.5(4) . . ?
N4 C34 H34A 108.2 . . ?
C31 C34 H34A 108.2 . . ?
N4 C34 H34B 108.2 . . ?
C31 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
N4 C35 C36 117.2(3) . . ?
N4 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
N4 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
C37 C36 C41 119.7(4) . . ?
C37 C36 C35 120.2(4) . . ?
C41 C36 C35 119.5(4) . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O8 C40 C39 124.6(4) . . ?
O8 C40 C41 115.6(4) . . ?
C39 C40 C41 119.7(4) . . ?
O5 C41 C36 119.9(4) . . ?
O5 C41 C40 121.0(4) . . ?
C36 C41 C40 119.1(4) . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 Zn4 O10 75.15(9) . . ?
O9 Zn4 N6 128.17(11) . . ?
O10 Zn4 N6 91.44(10) . . ?
O9 Zn4 N5 88.63(11) . . ?
O10 Zn4 N5 161.72(11) . . ?
N6 Zn4 N5 92.10(11) . . ?
O9 Zn4 I3 118.74(7) . . ?
O10 Zn4 I3 101.68(7) . . ?
N6 Zn4 I3 112.94(9) . . ?
N5 Zn4 I3 93.42(9) . . ?
O14 Zn5 O10 122.53(10) . . ?
O14 Zn5 O9 150.57(10) . . ?
O10 Zn5 O9 76.92(9) . . ?
O14 Zn5 O13 77.44(9) . . ?
O10 Zn5 O13 98.58(10) . . ?
O9 Zn5 O13 124.56(10) . . ?
O14 Zn5 O11 86.30(10) . . ?
O10 Zn5 O11 150.18(9) . . ?
O9 Zn5 O11 73.52(9) . . ?
O13 Zn5 O11 94.95(10) . . ?
O14 Zn5 O16 73.03(9) . . ?
O10 Zn5 O16 91.88(10) . . ?
O9 Zn5 O16 85.39(10) . . ?
O13 Zn5 O16 149.76(9) . . ?
O11 Zn5 O16 89.59(10) . . ?
O13 Zn6 O14 75.79(9) . . ?
O13 Zn6 N8 91.20(11) . . ?
O14 Zn6 N8 132.34(11) . . ?
O13 Zn6 N7 161.13(11) . . ?
O14 Zn6 N7 88.52(10) . . ?
N8 Zn6 N7 91.78(12) . . ?
O13 Zn6 I4 101.40(7) . . ?
O14 Zn6 I4 125.14(7) . . ?
N8 Zn6 I4 102.21(9) . . ?
N7 Zn6 I4 96.17(8) . . ?
C70 O9 Zn5 121.3(2) . . ?
C70 O9 Zn4 129.8(2) . . ?
Zn5 O9 Zn4 103.29(10) . . ?
C83 O10 Zn5 132.3(2) . . ?
C83 O10 Zn4 121.1(2) . . ?
Zn5 O10 Zn4 102.90(10) . . ?
C65 O11 C64 118.3(3) . . ?
C65 O11 Zn5 111.4(2) . . ?
C64 O11 Zn5 125.3(3) . . ?
C82 O12 C84 118.2(3) . . ?
C62 O13 Zn5 141.3(2) . . ?
C62 O13 Zn6 116.0(2) . . ?
Zn5 O13 Zn6 102.59(10) . . ?
C49 O14 Zn5 122.3(2) . . ?
C49 O14 Zn6 130.1(2) . . ?
Zn5 O14 Zn6 103.60(10) . . ?
C61 O15 C63 117.3(3) . . ?
C44 O16 C43 118.8(3) . . ?
C44 O16 Zn5 111.0(2) . . ?
C43 O16 Zn5 127.8(2) . . ?
C72 N5 C71 111.1(3) . . ?
C72 N5 Zn4 118.8(2) . . ?
C71 N5 Zn4 109.1(2) . . ?
C72 N5 H5N 105.6 . . ?
C71 N5 H5N 105.6 . . ?
Zn4 N5 H5N 105.6 . . ?
C76 N6 C77 106.7(3) . . ?
C76 N6 Zn4 115.7(2) . . ?
C77 N6 Zn4 113.1(2) . . ?
C76 N6 H6N 107.0 . . ?
C77 N6 H6N 107.0 . . ?
Zn4 N6 H6N 107.0 . . ?
C51 N7 C50 111.7(3) . . ?
C51 N7 Zn6 117.2(2) . . ?
C50 N7 Zn6 111.1(2) . . ?
C51 N7 H7N 105.2 . . ?
C50 N7 H7N 105.2 . . ?
Zn6 N7 H7N 105.2 . . ?
C56 N8 C55 109.3(3) . . ?
C56 N8 Zn6 112.4(2) . . ?
C55 N8 Zn6 117.3(2) . . ?
C56 N8 H8N 105.6 . . ?
C55 N8 H8N 105.6 . . ?
Zn6 N8 H8N 105.6 . . ?
O16 C43 H43A 109.5 . . ?
O16 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O16 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 C45 125.1(3) . . ?
O16 C44 C49 113.9(3) . . ?
C45 C44 C49 121.0(3) . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.2(4) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 C50 120.4(3) . . ?
C47 C48 C50 120.4(3) . . ?
O14 C49 C48 122.0(3) . . ?
O14 C49 C44 118.8(3) . . ?
C48 C49 C44 119.2(3) . . ?
N7 C50 C48 114.4(3) . . ?
N7 C50 H50A 108.7 . . ?
C48 C50 H50A 108.7 . . ?
N7 C50 H50B 108.7 . . ?
C48 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
N7 C51 C52 115.3(3) . . ?
N7 C51 H51A 108.5 . . ?
C52 C51 H51A 108.5 . . ?
N7 C51 H51B 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C54 111.7(4) . . ?
C51 C52 C55 112.3(3) . . ?
C54 C52 C55 110.9(3) . . ?
C51 C52 C53 106.9(3) . . ?
C54 C52 C53 108.9(4) . . ?
C55 C52 C53 105.9(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C52 116.0(3) . . ?
N8 C55 H55A 108.3 . . ?
C52 C55 H55A 108.3 . . ?
N8 C55 H55B 108.3 . . ?
C52 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
N8 C56 C57 115.3(3) . . ?
N8 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
N8 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C62 C57 C58 119.9(4) . . ?
C62 C57 C56 119.7(3) . . ?
C58 C57 C56 120.2(4) . . ?
C59 C58 C57 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.2(4) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
O15 C61 C60 124.5(4) . . ?
O15 C61 C62 115.7(3) . . ?
C60 C61 C62 119.8(4) . . ?
O13 C62 C57 119.7(3) . . ?
O13 C62 C61 121.0(3) . . ?
C57 C62 C61 119.3(3) . . ?
O15 C63 H63A 109.5 . . ?
O15 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O15 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O11 C64 H64A 109.5 . . ?
O11 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O11 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 O11 125.1(4) . . ?
C66 C65 C70 121.4(4) . . ?
O11 C65 C70 113.5(3) . . ?
C65 C66 C67 119.3(4) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 121.7(4) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 118.4(4) . . ?
C70 C69 C71 119.6(3) . . ?
C68 C69 C71 122.0(3) . . ?
O9 C70 C69 122.5(3) . . ?
O9 C70 C65 118.7(3) . . ?
C69 C70 C65 118.8(3) . . ?
N5 C71 C69 113.6(3) . . ?
N5 C71 H71A 108.8 . . ?
C69 C71 H71A 108.8 . . ?
N5 C71 H71B 108.8 . . ?
C69 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
N5 C72 C73 114.5(3) . . ?
N5 C72 H72A 108.6 . . ?
C73 C72 H72A 108.6 . . ?
N5 C72 H72B 108.6 . . ?
C73 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C75 C73 C72 111.6(4) . . ?
C75 C73 C76 111.7(4) . . ?
C72 C73 C76 112.0(3) . . ?
C75 C73 C74 110.3(4) . . ?
C72 C73 C74 105.5(4) . . ?
C76 C73 C74 105.4(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N6 C76 C73 116.8(3) . . ?
N6 C76 H76A 108.1 . . ?
C73 C76 H76A 108.1 . . ?
N6 C76 H76B 108.1 . . ?
C73 C76 H76B 108.1 . . ?
H76A C76 H76B 107.3 . . ?
N6 C77 C78 117.7(3) . . ?
N6 C77 H77A 107.9 . . ?
C78 C77 H77A 107.9 . . ?
N6 C77 H77B 107.9 . . ?
C78 C77 H77B 107.9 . . ?
H77A C77 H77B 107.2 . . ?
C83 C78 C79 120.0(3) . . ?
C83 C78 C77 119.1(3) . . ?
C79 C78 C77 120.2(3) . . ?
C80 C79 C78 120.5(4) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 120.2(4) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 120.1(4) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
O12 C82 C81 124.8(3) . . ?
O12 C82 C83 114.9(3) . . ?
C81 C82 C83 120.3(4) . . ?
O10 C83 C78 120.6(3) . . ?
O10 C83 C82 120.5(3) . . ?
C78 C83 C82 118.9(3) . . ?
O12 C84 H84A 109.5 . . ?
O12 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O12 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C91 N91 C93 118.9(7) . . ?
C91 N91 C92 120.8(8) . . ?
C93 N91 C92 120.2(7) . . ?
O91 C91 N91 125.2(8) . . ?
O91 C91 H91 117.4 . . ?
N91 C91 H91 117.4 . . ?
N91 C92 H92A 109.5 . . ?
N91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N91 C93 H93A 109.5 . . ?
N91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96A N94A C95A 118.5(10) . . ?
C96A N94A C94A 120.7(10) . . ?
C95A N94A C94A 120.7(10) . . ?
N94A C94A H94A 109.5 . . ?
N94A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
N94A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
N94A C95A H95A 109.5 . . ?
N94A C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
N94A C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
O94A C96A N94A 128.2(12) . . ?
O94A C96A H96A 115.9 . . ?
N94A C96A H96A 115.9 . . ?
C94B N94B C95B 114(2) . . ?
C94B N94B C96B 117.0(19) . . ?
C95B N94B C96B 128(2) . . ?
N94B C94B H94D 109.5 . . ?
N94B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
N94B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
N94B C95B H95D 109.5 . . ?
N94B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
N94B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
O94B C96B N94B 123(2) . . ?
O94B C96B H96B 118.7 . . ?
N94B C96B H96B 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 2.042(3) . ?
Zn1 O6 2.066(2) . ?
Zn1 N4 2.116(3) . ?
Zn1 N3 2.130(3) . ?
Zn1 I1 2.6800(6) . ?
Zn2 O1 1.997(2) . ?
Zn2 O6 2.002(2) . ?
Zn2 O2 2.020(2) . ?
Zn2 O5 2.032(2) . ?
Zn2 O4 2.285(2) . ?
Zn2 O7 2.347(3) . ?
Zn3 O1 2.022(2) . ?
Zn3 O2 2.071(2) . ?
Zn3 N2 2.088(3) . ?
Zn3 N1 2.152(3) . ?
Zn3 I2 2.6241(5) . ?
O1 C7 1.337(4) . ?
O2 C20 1.329(4) . ?
O3 C19 1.367(5) . ?
O3 C21 1.424(5) . ?
O4 C2 1.380(4) . ?
O4 C1 1.427(5) . ?
O5 C41 1.347(4) . ?
O6 C28 1.344(4) . ?
O7 C23 1.373(4) . ?
O7 C22 1.431(4) . ?
O8 C40 1.365(5) . ?
O8 C42 1.417(5) . ?
N1 C9 1.471(5) . ?
N1 C8 1.488(5) . ?
N1 H1N 0.9800 . ?
N2 C14 1.483(5) . ?
N2 C13 1.485(5) . ?
N2 H2N 0.9800 . ?
N3 C30 1.472(5) . ?
N3 C29 1.489(5) . ?
N3 H3N 0.9800 . ?
N4 C35 1.471(5) . ?
N4 C34 1.485(5) . ?
N4 H4N 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.380(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(5) . ?
C6 C8 1.498(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.527(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.529(7) . ?
C10 C13 1.533(6) . ?
C10 C11 1.541(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.504(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.392(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.370(5) . ?
C23 C28 1.405(5) . ?
C24 C25 1.396(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(5) . ?
C27 C29 1.497(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.531(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C34 1.530(6) . ?
C31 C33 1.534(6) . ?
C31 C32 1.537(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.503(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.394(6) . ?
C36 C41 1.396(6) . ?
C37 C38 1.366(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.392(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.407(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Zn4 O9 2.034(2) . ?
Zn4 O10 2.052(2) . ?
Zn4 N6 2.085(3) . ?
Zn4 N5 2.169(3) . ?
Zn4 I3 2.6355(5) . ?
Zn5 O14 1.998(2) . ?
Zn5 O10 2.000(2) . ?
Zn5 O9 2.007(2) . ?
Zn5 O13 2.027(2) . ?
Zn5 O11 2.312(3) . ?
Zn5 O16 2.352(2) . ?
Zn6 O13 2.049(2) . ?
Zn6 O14 2.050(2) . ?
Zn6 N8 2.113(3) . ?
Zn6 N7 2.127(3) . ?
Zn6 I4 2.6667(5) . ?
O9 C70 1.331(4) . ?
O10 C83 1.332(4) . ?
O11 C65 1.378(4) . ?
O11 C64 1.423(5) . ?
O12 C82 1.367(5) . ?
O12 C84 1.415(5) . ?
O13 C62 1.345(4) . ?
O14 C49 1.338(4) . ?
O15 C61 1.369(5) . ?
O15 C63 1.431(5) . ?
O16 C44 1.370(4) . ?
O16 C43 1.422(5) . ?
N5 C72 1.470(5) . ?
N5 C71 1.482(5) . ?
N5 H5N 0.9800 . ?
N6 C76 1.484(5) . ?
N6 C77 1.486(5) . ?
N6 H6N 0.9800 . ?
N7 C51 1.470(5) . ?
N7 C50 1.477(5) . ?
N7 H7N 0.9800 . ?
N8 C56 1.479(5) . ?
N8 C55 1.483(5) . ?
N8 H8N 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.383(5) . ?
C44 C49 1.403(5) . ?
C45 C46 1.390(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.361(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(5) . ?
C48 C50 1.506(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.525(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C54 1.529(6) . ?
C52 C55 1.534(6) . ?
C52 C53 1.542(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.493(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C62 1.388(5) . ?
C57 C58 1.397(6) . ?
C58 C59 1.380(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.376(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.409(5) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.367(5) . ?
C65 C70 1.405(5) . ?
C66 C67 1.382(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.359(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.396(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.396(5) . ?
C69 C71 1.505(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.532(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C75 1.515(7) . ?
C73 C76 1.532(5) . ?
C73 C74 1.544(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.496(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C83 1.387(5) . ?
C78 C79 1.398(5) . ?
C79 C80 1.368(6) . ?
C79 H79 0.9300 . ?
C80 C81 1.387(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.379(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.407(5) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
N91 C91 1.305(8) . ?
N91 C93 1.430(9) . ?
N91 C92 1.446(9) . ?
O91 C91 1.228(9) . ?
C91 H91 0.9300 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
O94A C96A 1.250(11) . ?
N94A C96A 1.392(12) . ?
N94A C95A 1.421(12) . ?
N94A C94A 1.423(12) . ?
C94A H94A 0.9600 . ?
C94A H94B 0.9600 . ?
C94A H94C 0.9600 . ?
C95A H95A 0.9600 . ?
C95A H95B 0.9600 . ?
C95A H95C 0.9600 . ?
C96A H96A 0.9300 . ?
O94B C96B 1.289(17) . ?
N94B C94B 1.408(17) . ?
N94B C95B 1.415(16) . ?
N94B C96B 1.437(17) . ?
C94B H94D 0.9600 . ?
C94B H94E 0.9600 . ?
C94B H94F 0.9600 . ?
C95B H95D 0.9600 . ?
C95B H95E 0.9600 . ?
C95B H95F 0.9600 . ?
C96B H96B 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N I4 0.98 3.02 3.839(3) 142.2 2_667
N3 H3N I3 0.98 3.13 3.861(3) 132.3 2_566
C1 H1C O8 0.96 2.65 3.294(6) 124.4 .
C22 H22A I2 0.96 3.19 3.858(4) 128.3 .
C29 H29A I3 0.97 3.12 3.767(4) 125.1 2_566
N5 H5N I1 0.98 3.30 4.137(3) 144.9 2_566
N6 H6N O91 0.98 1.95 2.901(5) 163.5 .
N7 H7N I2 0.98 2.96 3.751(3) 139.0 2_667
C43 H43A I3 0.96 3.32 4.001(5) 129.2 .
C50 H50A I2 0.97 3.25 3.793(4) 117.4 2_667
C94B H94F I2 0.96 3.17 3.78(3) 122.4 .
C95B H95D I3 0.96 3.16 3.91(2) 135.9 1_655
