#------------------------------------------------------------------------------
#$Date: 2023-03-16 04:22:29 +0200 (Thu, 16 Mar 2023) $
#$Revision: 281905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246445.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_7246445
loop_
_publ_author_name
'Meza-Morales, William'
'Alvarez-Ricardo, Yair'
'Obregón-Mendoza, Marco A.'
'Arenaza-Corona, Antonino'
'Ramírez-Apan, María Teresa'
'Toscano, Rubén A.'
'Poveda-Jaramillo, Juan Carlos'
'Enríquez, Raúl G.'
_publ_section_title
;
 Three new coordination geometries of homoleptic Zn complexes of
 curcuminoids and their high antiproliferative potential
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              8577
_journal_page_last               8585
_journal_paper_doi               10.1039/D3RA00167A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C73 H61 N O17 Zn, 2(C3 H7 N O), H2 O, 2(O)'
_chemical_formula_sum            'C79 H77 N3 O22 Zn'
_chemical_formula_weight         1485.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-01-07 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.7948(10)
_cell_angle_beta                 92.0579(10)
_cell_angle_gamma                114.7808(9)
_cell_formula_units_Z            2
_cell_length_a                   10.5643(5)
_cell_length_b                   12.4244(5)
_cell_length_c                   30.5143(14)
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.19
_cell_volume                     3629.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62044
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.669
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         14846
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+3.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11900
_reflns_number_total             14846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra00167a2.cif
_cod_data_source_block           Compound_8
_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 
;
_cod_database_code               7246445
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.983
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 0.94248(3) 0.38210(3) 0.74817(2) 0.02344(8) Uani 1 1 d D . . . .
O1 O 0.82469(17) 0.37314(17) 0.80045(5) 0.0313(4) Uani 1 1 d . . . . .
O2 O 1.03926(17) 0.29723(17) 0.77943(5) 0.0303(4) Uani 1 1 d . . . . .
O3 O 0.26463(16) 0.48664(15) 0.89306(5) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.25416(15) 0.41624(14) 0.97549(5) 0.0220(3) Uani 1 1 d . . . . .
O5 O 0.10897(17) 0.23790(15) 0.94431(5) 0.0295(4) Uani 1 1 d . . . . .
O6 O 1.42954(18) 0.06492(16) 0.93700(6) 0.0344(4) Uani 1 1 d . . . . .
O7 O 1.59824(16) 0.02886(14) 0.88038(6) 0.0303(4) Uani 1 1 d . . . . .
O8 O 1.43340(18) -0.15425(16) 0.89117(7) 0.0441(5) Uani 1 1 d . . . . .
O9 O 0.76410(16) 0.30860(15) 0.71226(5) 0.0257(4) Uani 1 1 d . . . . .
O10 O 1.05399(16) 0.39340(15) 0.69467(5) 0.0266(4) Uani 1 1 d . . . . .
O11 O 0.12032(16) 0.05636(15) 0.55414(5) 0.0295(4) Uani 1 1 d . . . . .
O12 O -0.06840(15) 0.04357(14) 0.61209(6) 0.0287(4) Uani 1 1 d . . . . .
O13 O -0.1022(2) -0.14722(17) 0.61706(8) 0.0467(5) Uani 1 1 d . . . . .
O14 O 1.72596(15) 0.49132(14) 0.60717(5) 0.0248(3) Uani 1 1 d . . . . .
O15 O 1.66580(15) 0.41818(13) 0.52250(5) 0.0223(3) Uani 1 1 d . . . . .
O16 O 1.62764(17) 0.23729(14) 0.54558(5) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.6665(2) 0.3995(2) 0.86661(7) 0.0219(5) Uani 1 1 d . . . . .
H1 H 0.669062 0.433515 0.839030 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7537(2) 0.3481(2) 0.87317(7) 0.0213(5) Uani 1 1 d . . . . .
H2 H 0.760178 0.318261 0.901044 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8403(2) 0.3368(2) 0.83792(7) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.9339(2) 0.2866(2) 0.84819(8) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.935355 0.262151 0.877317 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0256(2) 0.2692(2) 0.81958(8) 0.0241(5) Uani 1 1 d . . . . .
C6 C 1.1150(2) 0.2160(2) 0.83868(8) 0.0254(5) Uani 1 1 d . . . . .
H6 H 1.105307 0.196121 0.868568 0.030 Uiso 1 1 calc R U . . .
C7 C 1.2086(2) 0.1943(2) 0.81638(8) 0.0255(5) Uani 1 1 d . . . . .
H7 H 1.213025 0.210989 0.786164 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5674(2) 0.40928(19) 0.89708(7) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.4708(2) 0.4501(2) 0.88079(7) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.477325 0.476984 0.851798 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3654(2) 0.45193(19) 0.90639(7) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.3595(2) 0.41341(19) 0.94911(7) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.4566(2) 0.37725(19) 0.96624(7) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.452457 0.354260 0.995746 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5608(2) 0.37437(19) 0.94030(7) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.627442 0.348656 0.951976 0.025 Uiso 1 1 calc R U . . .
C14 C 1.3053(2) 0.1472(2) 0.83368(8) 0.0247(5) Uani 1 1 d . . . . .
C15 C 1.3129(2) 0.1245(2) 0.87834(8) 0.0247(5) Uani 1 1 d . . . . .
H15 H 1.251724 0.137101 0.897848 0.030 Uiso 1 1 calc R U . . .
C16 C 1.4087(2) 0.0840(2) 0.89410(8) 0.0264(5) Uani 1 1 d . . . . .
C17 C 1.4959(2) 0.0639(2) 0.86462(9) 0.0268(5) Uani 1 1 d . . . . .
C18 C 1.4910(3) 0.0858(2) 0.82120(9) 0.0308(6) Uani 1 1 d . . . . .
H18 H 1.552020 0.072530 0.801838 0.037 Uiso 1 1 calc R U . . .
C19 C 1.3955(3) 0.1280(2) 0.80555(8) 0.0291(5) Uani 1 1 d . . . . .
H19 H 1.392029 0.143823 0.775381 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2770(3) 0.5381(2) 0.85113(8) 0.0318(6) Uani 1 1 d . . . . .
H20A H 0.276735 0.481004 0.828206 0.048 Uiso 1 1 calc R U . . .
H20B H 0.364551 0.610035 0.851254 0.048 Uiso 1 1 calc R U . . .
H20C H 0.198112 0.558596 0.845266 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1278(2) 0.3212(2) 0.96917(7) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.0197(2) 0.33117(19) 0.99658(7) 0.0195(4) Uani 1 1 d . . . . .
C23 C -0.1174(2) 0.2480(2) 0.98796(8) 0.0254(5) Uani 1 1 d . . . . .
H23 H -0.139452 0.190476 0.964280 0.031 Uiso 1 1 calc R U . . .
C24 C -0.2219(2) 0.2491(2) 1.01398(9) 0.0304(5) Uani 1 1 d . . . . .
H24 H -0.315671 0.192690 1.008077 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1890(3) 0.3325(2) 1.04855(9) 0.0310(6) Uani 1 1 d . . . . .
H25 H -0.260454 0.332575 1.066558 0.037 Uiso 1 1 calc R U . . .
C26 C -0.0527(3) 0.4160(2) 1.05718(8) 0.0270(5) Uani 1 1 d . . . . .
H26 H -0.031177 0.472956 1.081004 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0518(2) 0.4163(2) 1.03109(7) 0.0212(5) Uani 1 1 d . . . . .
H27 H 0.145037 0.474224 1.036640 0.025 Uiso 1 1 calc R U . . .
C28 C 1.3240(3) 0.0589(2) 0.96627(9) 0.0354(6) Uani 1 1 d . . . . .
H28A H 1.317415 0.135333 0.967823 0.053 Uiso 1 1 calc R U . . .
H28B H 1.348329 0.041008 0.995588 0.053 Uiso 1 1 calc R U . . .
H28C H 1.233905 -0.003635 0.955407 0.053 Uiso 1 1 calc R U . . .
C29 C 1.5537(2) -0.0853(2) 0.89210(8) 0.0272(5) Uani 1 1 d . . . . .
C30 C 1.6733(2) -0.1118(2) 0.90587(8) 0.0236(5) Uani 1 1 d . . . . .
C31 C 1.8097(3) -0.0259(2) 0.90762(9) 0.0315(6) Uani 1 1 d . . . . .
H31 H 1.828832 0.052557 0.899709 0.038 Uiso 1 1 calc R U . . .
C32 C 1.9176(3) -0.0543(2) 0.92082(10) 0.0402(7) Uani 1 1 d . . . . .
H32 H 2.010808 0.005271 0.922797 0.048 Uiso 1 1 calc R U . . .
C33 C 1.8907(3) -0.1690(2) 0.93120(9) 0.0351(6) Uani 1 1 d . . . . .
H33 H 1.965464 -0.188463 0.939958 0.042 Uiso 1 1 calc R U . . .
C34 C 1.7554(3) -0.2554(2) 0.92884(9) 0.0324(6) Uani 1 1 d . . . . .
H34 H 1.736904 -0.334522 0.935634 0.039 Uiso 1 1 calc R U . . .
C35 C 1.6470(3) -0.2265(2) 0.91660(8) 0.0300(5) Uani 1 1 d . . . . .
H35 H 1.553585 -0.285632 0.915525 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4956(2) 0.2142(2) 0.67286(7) 0.0236(5) Uani 1 1 d . . . . .
H41 H 0.512082 0.236053 0.703342 0.028 Uiso 1 1 calc R U . . .
C42 C 0.6073(2) 0.2291(2) 0.65051(7) 0.0214(5) Uani 1 1 d . . . . .
H42 H 0.594498 0.205297 0.620176 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7499(2) 0.2810(2) 0.67105(7) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.8602(2) 0.2999(2) 0.64352(7) 0.0214(5) Uani 1 1 d . . . . .
H44 H 0.835663 0.274017 0.613531 0.026 Uiso 1 1 calc R U . . .
C45 C 1.0030(2) 0.35330(19) 0.65601(7) 0.0204(4) Uani 1 1 d . . . . .
C46 C 1.1013(2) 0.3639(2) 0.62140(7) 0.0207(5) Uani 1 1 d . . . . .
H46 H 1.065319 0.336110 0.592231 0.025 Uiso 1 1 calc R U . . .
C47 C 1.2393(2) 0.41154(19) 0.62991(7) 0.0207(5) Uani 1 1 d . . . . .
H47 H 1.271151 0.444941 0.658825 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3500(2) 0.1677(2) 0.65567(8) 0.0235(5) Uani 1 1 d . . . . .
C49 C 0.3102(2) 0.13244(19) 0.61127(7) 0.0217(5) Uani 1 1 d . . . . .
H49 H 0.378892 0.137795 0.591136 0.026 Uiso 1 1 calc R U . . .
C50 C 0.1707(2) 0.0897(2) 0.59664(8) 0.0231(5) Uani 1 1 d . . . . .
C51 C 0.0713(2) 0.0811(2) 0.62707(8) 0.0256(5) Uani 1 1 d . . . . .
C52 C 0.1088(3) 0.1172(2) 0.67026(9) 0.0333(6) Uani 1 1 d . . . . .
H52 H 0.040035 0.112514 0.690263 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2482(2) 0.1608(2) 0.68457(8) 0.0318(6) Uani 1 1 d . . . . .
H53 H 0.274591 0.186224 0.714521 0.038 Uiso 1 1 calc R U . . .
C54 C 1.3473(2) 0.41836(18) 0.60001(7) 0.0194(4) Uani 1 1 d . . . . .
C55 C 1.4847(2) 0.45905(19) 0.61776(7) 0.0202(4) Uani 1 1 d . . . . .
H55 H 1.505275 0.487678 0.647582 0.024 Uiso 1 1 calc R U . . .
C56 C 1.5913(2) 0.45831(19) 0.59259(7) 0.0198(4) Uani 1 1 d . . . . .
C57 C 1.5583(2) 0.41730(19) 0.54850(7) 0.0190(4) Uani 1 1 d . . . . .
C58 C 1.4250(2) 0.38099(19) 0.53008(7) 0.0206(5) Uani 1 1 d . . . . .
H58 H 1.405654 0.356096 0.499872 0.025 Uiso 1 1 calc R U . . .
C59 C 1.3186(2) 0.38080(19) 0.55573(7) 0.0203(4) Uani 1 1 d . . . . .
H59 H 1.226510 0.355110 0.543111 0.024 Uiso 1 1 calc R U . . .
C60 C 0.2169(3) 0.0571(2) 0.52251(8) 0.0299(5) Uani 1 1 d . . . . .
H60A H 0.167742 0.030240 0.493645 0.045 Uiso 1 1 calc R U . . .
H60B H 0.259362 0.003774 0.531085 0.045 Uiso 1 1 calc R U . . .
H60C H 0.289994 0.137874 0.521070 0.045 Uiso 1 1 calc R U . . .
C61 C -0.1477(2) -0.0756(2) 0.60918(8) 0.0264(5) Uani 1 1 d . . . . .
C62 C -0.2956(2) -0.1040(2) 0.59645(7) 0.0238(5) Uani 1 1 d . . . . .
C63 C -0.3390(3) -0.0167(2) 0.58641(9) 0.0332(6) Uani 1 1 d . . . . .
H63 H -0.273093 0.063918 0.586765 0.040 Uiso 1 1 calc R U . . .
C64 C -0.4784(3) -0.0469(2) 0.57584(11) 0.0449(7) Uani 1 1 d . . . . .
H64 H -0.507684 0.012818 0.567870 0.054 Uiso 1 1 calc R U . . .
C65 C -0.5752(3) -0.1630(2) 0.57681(9) 0.0368(6) Uani 1 1 d . . . . .
H65 H -0.671541 -0.182652 0.571160 0.044 Uiso 1 1 calc R U . . .
C66 C -0.5320(3) -0.2506(2) 0.58599(10) 0.0410(7) Uani 1 1 d . . . . .
H66 H -0.598245 -0.331105 0.585832 0.049 Uiso 1 1 calc R U . . .
C67 C -0.3921(3) -0.2211(2) 0.59542(10) 0.0391(7) Uani 1 1 d . . . . .
H67 H -0.362111 -0.281706 0.601227 0.047 Uiso 1 1 calc R U . . .
C68 C 1.7656(2) 0.5447(2) 0.65074(8) 0.0283(5) Uani 1 1 d . . . . .
H68A H 1.863288 0.561044 0.657896 0.042 Uiso 1 1 calc R U . . .
H68B H 1.705945 0.490455 0.671706 0.042 Uiso 1 1 calc R U . . .
H68C H 1.754483 0.619192 0.652411 0.042 Uiso 1 1 calc R U . . .
C69 C 1.6948(2) 0.32154(19) 0.52490(7) 0.0199(4) Uani 1 1 d . . . . .
C70 C 1.8146(2) 0.33142(19) 0.49890(7) 0.0189(4) Uani 1 1 d . . . . .
C71 C 1.8661(2) 0.41408(19) 0.46668(7) 0.0210(5) Uani 1 1 d . . . . .
H71 H 1.828900 0.470675 0.462125 0.025 Uiso 1 1 calc R U . . .
C72 C 1.9718(2) 0.4129(2) 0.44145(8) 0.0242(5) Uani 1 1 d . . . . .
H72 H 2.006401 0.468271 0.419231 0.029 Uiso 1 1 calc R U . . .
C73 C 2.0276(2) 0.3313(2) 0.44846(8) 0.0268(5) Uani 1 1 d . . . . .
H73 H 2.100116 0.331026 0.431000 0.032 Uiso 1 1 calc R U . . .
C74 C 1.9782(2) 0.2506(2) 0.48059(8) 0.0279(5) Uani 1 1 d . . . . .
H74 H 2.017214 0.195281 0.485408 0.033 Uiso 1 1 calc R U . . .
C75 C 1.8713(2) 0.2502(2) 0.50597(8) 0.0239(5) Uani 1 1 d . . . . .
H75 H 1.837017 0.194529 0.528102 0.029 Uiso 1 1 calc R U . . .
O17 O 1.0395(18) 0.5636(6) 0.7584(8) 0.0364(19) Uani 0.61(3) 1 d D U P A 1
C81 C 1.0100(11) 0.6182(9) 0.7891(4) 0.046(2) Uani 0.61(3) 1 d D U P A 1
H81 H 0.920968 0.580473 0.801006 0.055 Uiso 0.61(3) 1 calc R U P A 1
N1 N 1.0952(11) 0.7243(9) 0.8055(4) 0.047(2) Uani 0.61(3) 1 d D U P A 1
C82 C 1.2385(11) 0.7795(11) 0.7946(5) 0.048(2) Uani 0.61(3) 1 d D U P A 1
H82A H 1.261536 0.722379 0.777692 0.073 Uiso 0.61(3) 1 calc R U P A 1
H82B H 1.298513 0.805768 0.821648 0.073 Uiso 0.61(3) 1 calc R U P A 1
H82C H 1.253569 0.848146 0.777069 0.073 Uiso 0.61(3) 1 calc R U P A 1
C83 C 1.0511(16) 0.7850(9) 0.8396(5) 0.074(3) Uani 0.61(3) 1 d D U P A 1
H83A H 1.056209 0.860220 0.828950 0.111 Uiso 0.61(3) 1 calc R U P A 1
H83B H 1.112741 0.800591 0.866037 0.111 Uiso 0.61(3) 1 calc R U P A 1
H83C H 0.954854 0.734632 0.846504 0.111 Uiso 0.61(3) 1 calc R U P A 1
O17B O 1.045(3) 0.5623(9) 0.7610(12) 0.038(3) Uani 0.39(3) 1 d D U P A 2
C81B C 0.9910(17) 0.6249(13) 0.7794(6) 0.039(2) Uani 0.39(3) 1 d D U P A 2
H81B H 0.892223 0.596763 0.777498 0.047 Uiso 0.39(3) 1 calc R U P A 2
N1B N 1.0649(19) 0.7269(15) 0.8010(7) 0.048(3) Uani 0.39(3) 1 d D U P A 2
C82B C 1.2117(19) 0.7897(19) 0.7959(10) 0.060(4) Uani 0.39(3) 1 d D U P A 2
H82D H 1.243831 0.741166 0.777456 0.090 Uiso 0.39(3) 1 calc R U P A 2
H82E H 1.261487 0.806450 0.824811 0.090 Uiso 0.39(3) 1 calc R U P A 2
H82F H 1.230392 0.864575 0.782025 0.090 Uiso 0.39(3) 1 calc R U P A 2
C83B C 0.998(3) 0.7885(16) 0.8264(8) 0.080(4) Uani 0.39(3) 1 d D U P A 2
H83D H 1.010793 0.862114 0.812459 0.120 Uiso 0.39(3) 1 calc R U P A 2
H83E H 1.040701 0.807320 0.856314 0.120 Uiso 0.39(3) 1 calc R U P A 2
H83F H 0.898204 0.737388 0.827370 0.120 Uiso 0.39(3) 1 calc R U P A 2
O18 O 0.3983(3) 0.6615(2) 0.70310(10) 0.0429(9) Uani 0.691(5) 1 d D U P B 1
C84 C 0.2998(5) 0.6840(3) 0.69016(14) 0.0355(9) Uani 0.691(5) 1 d D U P B 1
H84 H 0.211445 0.619097 0.684054 0.043 Uiso 0.691(5) 1 calc R U P B 1
N2 N 0.3092(5) 0.7923(4) 0.68427(17) 0.0384(10) Uani 0.691(5) 1 d D U P B 1
C85 C 0.1883(6) 0.8120(5) 0.6706(2) 0.0502(14) Uani 0.691(5) 1 d D U P B 1
H85A H 0.205463 0.852847 0.643013 0.075 Uiso 0.691(5) 1 calc R U P B 1
H85B H 0.170876 0.861074 0.693308 0.075 Uiso 0.691(5) 1 calc R U P B 1
H85C H 0.106628 0.735612 0.666323 0.075 Uiso 0.691(5) 1 calc R U P B 1
C86 C 0.4414(5) 0.8968(4) 0.69340(19) 0.0487(13) Uani 0.691(5) 1 d D U P B 1
H86A H 0.518032 0.872047 0.695591 0.073 Uiso 0.691(5) 1 calc R U P B 1
H86B H 0.437683 0.936927 0.721164 0.073 Uiso 0.691(5) 1 calc R U P B 1
H86C H 0.456868 0.951247 0.669576 0.073 Uiso 0.691(5) 1 calc R U P B 1
O18B O 0.4662(8) 0.8629(8) 0.7180(4) 0.083(3) Uani 0.309(5) 1 d D U P B 2
C84B C 0.3731(10) 0.8820(8) 0.6991(4) 0.054(3) Uani 0.309(5) 1 d D U P B 2
H84B H 0.384455 0.962070 0.699537 0.065 Uiso 0.309(5) 1 calc R U P B 2
N2B N 0.2599(9) 0.8025(7) 0.6783(4) 0.038(2) Uani 0.309(5) 1 d D U P B 2
C85B C 0.1506(12) 0.8357(10) 0.6612(5) 0.045(3) Uani 0.309(5) 1 d D U P B 2
H85D H 0.128605 0.809763 0.630121 0.067 Uiso 0.309(5) 1 calc R U P B 2
H85E H 0.183481 0.922114 0.664329 0.067 Uiso 0.309(5) 1 calc R U P B 2
H85F H 0.066672 0.797521 0.677737 0.067 Uiso 0.309(5) 1 calc R U P B 2
C86B C 0.2307(11) 0.6770(7) 0.6725(4) 0.045(2) Uani 0.309(5) 1 d D U P B 2
H86D H 0.182178 0.645592 0.643840 0.068 Uiso 0.309(5) 1 calc R U P B 2
H86E H 0.171660 0.632936 0.695764 0.068 Uiso 0.309(5) 1 calc R U P B 2
H86F H 0.318654 0.668119 0.674128 0.068 Uiso 0.309(5) 1 calc R U P B 2
O19 O 0.5636(4) 0.8329(4) 0.80815(12) 0.0809(13) Uani 0.700(3) 1 d D U P C 1
C87 C 0.6211(4) 0.7897(4) 0.78354(13) 0.0501(11) Uani 0.700(3) 1 d D U P C 1
H87 H 0.582826 0.705713 0.779661 0.060 Uiso 0.700(3) 1 calc R U P C 1
N3 N 0.7338(4) 0.8527(3) 0.76186(13) 0.0550(10) Uani 0.700(3) 1 d D U P C 1
C88 C 0.7781(7) 0.7948(5) 0.7275(2) 0.087(2) Uani 0.700(3) 1 d D U P C 1
H88A H 0.879636 0.821693 0.730505 0.130 Uiso 0.700(3) 1 calc R U P C 1
H88B H 0.752400 0.814953 0.698726 0.130 Uiso 0.700(3) 1 calc R U P C 1
H88C H 0.732310 0.708575 0.730001 0.130 Uiso 0.700(3) 1 calc R U P C 1
C89 C 0.7953(6) 0.9829(5) 0.7648(2) 0.0742(17) Uani 0.700(3) 1 d D U P C 1
H89A H 0.897330 1.013608 0.767340 0.111 Uiso 0.700(3) 1 calc R U P C 1
H89B H 0.762668 1.010191 0.790770 0.111 Uiso 0.700(3) 1 calc R U P C 1
H89C H 0.767042 1.011913 0.738419 0.111 Uiso 0.700(3) 1 calc R U P C 1
O19B O 0.9061(14) 0.8190(10) 0.7469(4) 0.103(3) Uani 0.300(3) 1 d D U P C 2
C87B C 0.8705(15) 0.8895(11) 0.7276(4) 0.078(3) Uani 0.300(3) 1 d D U P C 2
H87B H 0.886168 0.897823 0.697198 0.094 Uiso 0.300(3) 1 calc R U P C 2
N3B N 0.8132(12) 0.9528(9) 0.7462(3) 0.064(2) Uani 0.300(3) 1 d D U P C 2
C88B C 0.7928(16) 0.9487(13) 0.7938(3) 0.076(3) Uani 0.300(3) 1 d D U P C 2
H88D H 0.696382 0.935249 0.798925 0.114 Uiso 0.300(3) 1 calc R U P C 2
H88E H 0.857127 1.024210 0.808466 0.114 Uiso 0.300(3) 1 calc R U P C 2
H88F H 0.811274 0.883894 0.805570 0.114 Uiso 0.300(3) 1 calc R U P C 2
C89B C 0.7803(12) 1.0417(9) 0.7245(4) 0.069(3) Uani 0.300(3) 1 d D U P C 2
H89D H 0.694185 1.041245 0.735617 0.103 Uiso 0.300(3) 1 calc R U P C 2
H89E H 0.767408 1.023167 0.692734 0.103 Uiso 0.300(3) 1 calc R U P C 2
H89F H 0.857044 1.120331 0.730543 0.103 Uiso 0.300(3) 1 calc R U P C 2
O20 O 0.3485(2) 0.4514(2) 0.74624(8) 0.0549(6) Uiso 1 1 d D . . D 1
H20D H 0.427(2) 0.444(3) 0.7517(13) 0.082 Uiso 1 1 d D U . E 1
H20E H 0.378(3) 0.5264(13) 0.7402(13) 0.082 Uiso 1 1 d D U . F 1
O21 O 0.6382(4) 0.4884(4) 0.75627(10) 0.0352(14) Uiso 0.635(14) 1 d . . P G 1
O22 O 0.7051(12) 0.6419(10) 0.7965(4) 0.133(3) Uiso 0.4 1 d . . P H 1
O21B O 0.5840(16) 0.4292(16) 0.7541(3) 0.101(4) Uiso 0.365(14) 1 d . . P G 2
O23 O 0.4629(15) 0.6716(13) 0.7699(5) 0.182(5) Uiso 0.4 1 d . . P I 2
O24 O 0.541(3) 0.568(2) 0.7684(9) 0.168(9) Uiso 0.2 1 d . . P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Zn1 O2 126.62(8) . . ?
O9 Zn1 O10 91.48(6) . . ?
O2 Zn1 O10 91.12(7) . . ?
O9 Zn1 O1 86.67(7) . . ?
O2 Zn1 O1 91.35(7) . . ?
O10 Zn1 O1 177.48(6) . . ?
O9 Zn1 O17B 122.2(12) . . ?
O2 Zn1 O17B 111.1(13) . . ?
O10 Zn1 O17B 90.9(6) . . ?
O1 Zn1 O17B 88.6(6) . . ?
O9 Zn1 O17 119.5(8) . . ?
O2 Zn1 O17 113.8(8) . . ?
O10 Zn1 O17 89.9(4) . . ?
O1 Zn1 O17 89.5(4) . . ?
C3 O1 Zn1 125.65(14) . . ?
C5 O2 Zn1 125.60(14) . . ?
C10 O3 C20 117.39(17) . . ?
C21 O4 C11 115.24(16) . . ?
C16 O6 C28 117.15(19) . . ?
C29 O7 C17 116.83(18) . . ?
C43 O9 Zn1 126.42(14) . . ?
C45 O10 Zn1 125.55(14) . . ?
C50 O11 C60 117.49(17) . . ?
C61 O12 C51 116.41(18) . . ?
C56 O14 C68 117.21(17) . . ?
C69 O15 C57 115.50(16) . . ?
C2 C1 C8 127.4(2) . . ?
C2 C1 H1 116.3 . . ?
C8 C1 H1 116.3 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
O1 C3 C4 124.7(2) . . ?
O1 C3 C2 117.72(19) . . ?
C4 C3 C2 117.6(2) . . ?
C3 C4 C5 126.3(2) . . ?
C3 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
O2 C5 C4 125.9(2) . . ?
O2 C5 C6 118.39(19) . . ?
C4 C5 C6 115.7(2) . . ?
C7 C6 C5 123.7(2) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C14 126.7(2) . . ?
C6 C7 H7 116.7 . . ?
C14 C7 H7 116.7 . . ?
C13 C8 C9 119.25(19) . . ?
C13 C8 C1 123.2(2) . . ?
C9 C8 C1 117.5(2) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O3 C10 C9 125.3(2) . . ?
O3 C10 C11 116.46(19) . . ?
C9 C10 C11 118.2(2) . . ?
C12 C11 C10 121.59(19) . . ?
C12 C11 O4 119.7(2) . . ?
C10 C11 O4 118.68(19) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 118.9(2) . . ?
C19 C14 C7 119.3(2) . . ?
C15 C14 C7 121.7(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O6 C16 C15 125.3(2) . . ?
O6 C16 C17 115.9(2) . . ?
C15 C16 C17 118.8(2) . . ?
C18 C17 O7 118.6(2) . . ?
C18 C17 C16 121.7(2) . . ?
O7 C17 C16 119.5(2) . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.7(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O4 122.5(2) . . ?
O5 C21 C22 124.6(2) . . ?
O4 C21 C22 112.84(18) . . ?
C23 C22 C27 120.1(2) . . ?
C23 C22 C21 117.3(2) . . ?
C27 C22 C21 122.6(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 O7 123.7(2) . . ?
O8 C29 C30 125.3(2) . . ?
O7 C29 C30 110.99(19) . . ?
C35 C30 C31 119.5(2) . . ?
C35 C30 C29 118.5(2) . . ?
C31 C30 C29 122.0(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C42 C41 C48 127.3(2) . . ?
C42 C41 H41 116.4 . . ?
C48 C41 H41 116.4 . . ?
C41 C42 C43 122.5(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
O9 C43 C44 125.1(2) . . ?
O9 C43 C42 117.63(19) . . ?
C44 C43 C42 117.28(19) . . ?
C45 C44 C43 126.3(2) . . ?
C45 C44 H44 116.9 . . ?
C43 C44 H44 116.9 . . ?
O10 C45 C44 125.1(2) . . ?
O10 C45 C46 117.84(19) . . ?
C44 C45 C46 117.09(19) . . ?
C47 C46 C45 121.9(2) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C54 127.7(2) . . ?
C46 C47 H47 116.1 . . ?
C54 C47 H47 116.1 . . ?
C53 C48 C49 119.1(2) . . ?
C53 C48 C41 118.3(2) . . ?
C49 C48 C41 122.6(2) . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
O11 C50 C49 125.5(2) . . ?
O11 C50 C51 115.71(19) . . ?
C49 C50 C51 118.7(2) . . ?
C52 C51 C50 121.6(2) . . ?
C52 C51 O12 119.3(2) . . ?
C50 C51 O12 118.9(2) . . ?
C51 C52 C53 119.4(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 120.9(2) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C59 C54 C55 119.16(19) . . ?
C59 C54 C47 123.17(19) . . ?
C55 C54 C47 117.6(2) . . ?
C56 C55 C54 121.3(2) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
O14 C56 C55 125.7(2) . . ?
O14 C56 C57 116.24(18) . . ?
C55 C56 C57 118.07(19) . . ?
C58 C57 C56 121.48(19) . . ?
C58 C57 O15 119.92(19) . . ?
C56 C57 O15 118.56(19) . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O11 C60 H60A 109.5 . . ?
O11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C61 O12 123.3(2) . . ?
O13 C61 C62 125.3(2) . . ?
O12 C61 C62 111.43(19) . . ?
C63 C62 C67 119.6(2) . . ?
C63 C62 C61 121.9(2) . . ?
C67 C62 C61 118.6(2) . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.9(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 119.8(2) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.4(2) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O16 C69 O15 122.6(2) . . ?
O16 C69 C70 124.6(2) . . ?
O15 C69 C70 112.73(18) . . ?
C75 C70 C71 120.0(2) . . ?
C75 C70 C69 117.4(2) . . ?
C71 C70 C69 122.5(2) . . ?
C72 C71 C70 119.5(2) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.3(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 119.9(2) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 119.9(2) . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C81 O17 Zn1 122.7(10) . . ?
O17 C81 N1 123.9(6) . . ?
O17 C81 H81 118.1 . . ?
N1 C81 H81 118.1 . . ?
C81 N1 C82 121.7(5) . . ?
C81 N1 C83 120.9(5) . . ?
C82 N1 C83 117.1(5) . . ?
N1 C82 H82A 109.5 . . ?
N1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1 C83 H83A 109.5 . . ?
N1 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N1 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81B O17B Zn1 124.4(12) . . ?
O17B C81B N1B 123.4(11) . . ?
O17B C81B H81B 118.3 . . ?
N1B C81B H81B 118.3 . . ?
C81B N1B C82B 121.3(7) . . ?
C81B N1B C83B 121.4(7) . . ?
C82B N1B C83B 116.8(7) . . ?
N1B C82B H82D 109.5 . . ?
N1B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
N1B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
N1B C83B H83D 109.5 . . ?
N1B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
N1B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O18 C84 N2 124.5(4) . . ?
O18 C84 H84 117.8 . . ?
N2 C84 H84 117.8 . . ?
C84 N2 C85 121.4(4) . . ?
C84 N2 C86 121.0(4) . . ?
C85 N2 C86 117.6(4) . . ?
N2 C85 H85A 109.5 . . ?
N2 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N2 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N2 C86 H86A 109.5 . . ?
N2 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N2 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O18B C84B N2B 126.3(8) . . ?
O18B C84B H84B 116.9 . . ?
N2B C84B H84B 116.9 . . ?
C84B N2B C86B 123.6(6) . . ?
C84B N2B C85B 120.5(7) . . ?
C86B N2B C85B 115.8(6) . . ?
N2B C85B H85D 109.5 . . ?
N2B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
N2B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
N2B C86B H86D 109.5 . . ?
N2B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
N2B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
O19 C87 N3 124.4(5) . . ?
O19 C87 H87 117.8 . . ?
N3 C87 H87 117.8 . . ?
C87 N3 C88 119.8(4) . . ?
C87 N3 C89 120.8(4) . . ?
C88 N3 C89 118.0(4) . . ?
N3 C88 H88A 109.5 . . ?
N3 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N3 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N3 C89 H89A 109.5 . . ?
N3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O19B C87B N3B 124.7(8) . . ?
O19B C87B H87B 117.7 . . ?
N3B C87B H87B 117.7 . . ?
C87B N3B C89B 124.9(7) . . ?
C87B N3B C88B 120.4(7) . . ?
C89B N3B C88B 114.3(7) . . ?
N3B C88B H88D 109.5 . . ?
N3B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
N3B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
N3B C89B H89D 109.5 . . ?
N3B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
N3B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
H20D O20 H20E 102.7(15) . . ?
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 O9 1.9830(16) . ?
Zn1 O2 1.9909(16) . ?
Zn1 O10 2.0216(15) . ?
Zn1 O1 2.0355(16) . ?
Zn1 O17B 2.054(7) . ?
Zn1 O17 2.056(5) . ?
O1 C3 1.273(3) . ?
O2 C5 1.281(3) . ?
O3 C10 1.360(3) . ?
O3 C20 1.434(3) . ?
O4 C21 1.364(3) . ?
O4 C11 1.409(2) . ?
O5 C21 1.206(3) . ?
O6 C16 1.364(3) . ?
O6 C28 1.433(3) . ?
O7 C29 1.359(3) . ?
O7 C17 1.400(3) . ?
O8 C29 1.197(3) . ?
O9 C43 1.280(3) . ?
O10 C45 1.274(3) . ?
O11 C50 1.367(3) . ?
O11 C60 1.427(3) . ?
O12 C61 1.359(3) . ?
O12 C51 1.402(3) . ?
O13 C61 1.202(3) . ?
O14 C56 1.358(3) . ?
O14 C68 1.434(3) . ?
O15 C69 1.362(3) . ?
O15 C57 1.405(2) . ?
O16 C69 1.204(3) . ?
C1 C2 1.335(3) . ?
C1 C8 1.465(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.477(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C4 C5 1.404(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(3) . ?
C6 C7 1.332(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.465(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.396(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.392(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C17 C18 1.364(4) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.483(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.484(3) . ?
C30 C35 1.385(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.332(3) . ?
C41 C48 1.468(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.474(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(3) . ?
C44 C45 1.402(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.478(3) . ?
C46 C47 1.335(3) . ?
C46 H46 0.9500 . ?
C47 C54 1.463(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.391(3) . ?
C48 C49 1.404(3) . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(3) . ?
C51 C52 1.368(4) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.396(3) . ?
C54 C55 1.402(3) . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(3) . ?
C57 C58 1.377(3) . ?
C58 C59 1.391(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.483(3) . ?
C62 C63 1.381(3) . ?
C62 C67 1.382(3) . ?
C63 C64 1.382(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.481(3) . ?
C70 C75 1.391(3) . ?
C70 C71 1.397(3) . ?
C71 C72 1.383(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
O17 C81 1.263(9) . ?
C81 N1 1.316(6) . ?
C81 H81 0.9500 . ?
N1 C82 1.433(6) . ?
N1 C83 1.464(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O17B C81B 1.266(11) . ?
C81B N1B 1.315(7) . ?
C81B H81B 0.9500 . ?
N1B C82B 1.432(8) . ?
N1B C83B 1.462(8) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
O18 C84 1.241(5) . ?
C84 N2 1.325(5) . ?
C84 H84 0.9500 . ?
N2 C85 1.449(5) . ?
N2 C86 1.464(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O18B C84B 1.233(8) . ?
C84B N2B 1.312(7) . ?
C84B H84B 0.9500 . ?
N2B C86B 1.461(8) . ?
N2B C85B 1.465(7) . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
O19 C87 1.225(5) . ?
C87 N3 1.332(5) . ?
C87 H87 0.9500 . ?
N3 C88 1.452(5) . ?
N3 C89 1.467(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O19B C87B 1.243(8) . ?
C87B N3B 1.304(7) . ?
C87B H87B 0.9500 . ?
N3B C89B 1.460(8) . ?
N3B C88B 1.476(8) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
O20 H20D 0.884(10) . ?
O20 H20E 0.878(10) . ?
O23 O24 1.79(3) . ?
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
_geom_hbond_publ_flag
C6 H6 O5 0.95 2.35 3.231(3) 154.4 1_655 yes
C42 H42 O16 0.95 2.34 3.219(3) 154.2 1_455 yes
C81 H81 O1 0.95 2.34 2.888(11) 116.3 . yes
C82 H82B O8 0.98 2.43 3.404(16) 173.0 1_565 yes
C82B H82E O8 0.98 2.56 3.53(3) 167.6 1_565 yes
C84 H84 O10 0.95 2.63 3.463(4) 146.5 1_455 yes
C86B H86E O17B 0.98 2.42 3.39(3) 168.6 1_455 yes
C87 H87 O22 0.95 1.84 2.387(12) 113.6 . yes
C88 H88C O21 0.98 2.65 3.610(8) 166.0 . yes
C88 H88C O22 0.98 2.20 2.788(13) 117.4 . yes
C87B H87B O13 0.95 2.51 3.429(10) 162.6 1_665 yes
C89B H89D O18B 0.98 2.52 3.119(14) 119.2 . yes
C89B H89F O2 0.98 2.61 3.526(13) 156.0 1_565 yes
O20 H20D O21 0.884(10) 2.059(17) 2.901(4) 159(3) . yes
O20 H20E O18 0.878(10) 1.996(18) 2.818(4) 155(3) . yes
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
C8 C1 C2 C3 175.2(2) . . . . ?
Zn1 O1 C3 C4 -6.0(3) . . . . ?
Zn1 O1 C3 C2 173.99(15) . . . . ?
C1 C2 C3 O1 -2.9(3) . . . . ?
C1 C2 C3 C4 177.1(2) . . . . ?
O1 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
Zn1 O2 C5 C4 4.0(4) . . . . ?
Zn1 O2 C5 C6 -174.52(16) . . . . ?
C3 C4 C5 O2 0.6(4) . . . . ?
C3 C4 C5 C6 179.2(2) . . . . ?
O2 C5 C6 C7 -0.7(4) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C5 C6 C7 C14 176.8(2) . . . . ?
C2 C1 C8 C13 6.5(4) . . . . ?
C2 C1 C8 C9 -170.1(2) . . . . ?
C13 C8 C9 C10 -2.5(3) . . . . ?
C1 C8 C9 C10 174.2(2) . . . . ?
C20 O3 C10 C9 -7.5(3) . . . . ?
C20 O3 C10 C11 173.6(2) . . . . ?
C8 C9 C10 O3 -178.0(2) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
O3 C10 C11 C12 -179.4(2) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
O3 C10 C11 O4 -1.8(3) . . . . ?
C9 C10 C11 O4 179.26(19) . . . . ?
C21 O4 C11 C12 -99.3(2) . . . . ?
C21 O4 C11 C10 83.0(2) . . . . ?
C10 C11 C12 C13 -2.4(3) . . . . ?
O4 C11 C12 C13 -179.98(19) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C9 C8 C13 C12 1.8(3) . . . . ?
C1 C8 C13 C12 -174.8(2) . . . . ?
C6 C7 C14 C19 179.1(2) . . . . ?
C6 C7 C14 C15 -3.1(4) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C7 C14 C15 C16 -177.7(2) . . . . ?
C28 O6 C16 C15 15.6(3) . . . . ?
C28 O6 C16 C17 -166.6(2) . . . . ?
C14 C15 C16 O6 176.6(2) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C29 O7 C17 C18 -110.0(3) . . . . ?
C29 O7 C17 C16 74.7(3) . . . . ?
O6 C16 C17 C18 -176.4(2) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
O6 C16 C17 O7 -1.2(3) . . . . ?
C15 C16 C17 O7 176.7(2) . . . . ?
O7 C17 C18 C19 -176.0(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C7 C14 C19 C18 178.5(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C11 O4 C21 O5 3.4(3) . . . . ?
C11 O4 C21 C22 -177.83(18) . . . . ?
O5 C21 C22 C23 -10.5(3) . . . . ?
O4 C21 C22 C23 170.67(19) . . . . ?
O5 C21 C22 C27 166.7(2) . . . . ?
O4 C21 C22 C27 -12.1(3) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 176.7(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C23 C22 C27 C26 1.3(3) . . . . ?
C21 C22 C27 C26 -175.8(2) . . . . ?
C17 O7 C29 O8 -2.9(4) . . . . ?
C17 O7 C29 C30 177.0(2) . . . . ?
O8 C29 C30 C35 3.4(4) . . . . ?
O7 C29 C30 C35 -176.5(2) . . . . ?
O8 C29 C30 C31 -177.6(3) . . . . ?
O7 C29 C30 C31 2.5(3) . . . . ?
C35 C30 C31 C32 -1.3(4) . . . . ?
C29 C30 C31 C32 179.7(3) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C30 1.2(4) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C29 C30 C35 C34 178.9(2) . . . . ?
C48 C41 C42 C43 177.6(2) . . . . ?
Zn1 O9 C43 C44 -1.0(3) . . . . ?
Zn1 O9 C43 C42 -178.85(15) . . . . ?
C41 C42 C43 O9 2.4(3) . . . . ?
C41 C42 C43 C44 -175.7(2) . . . . ?
O9 C43 C44 C45 -1.2(4) . . . . ?
C42 C43 C44 C45 176.7(2) . . . . ?
Zn1 O10 C45 C44 3.6(3) . . . . ?
Zn1 O10 C45 C46 -176.64(14) . . . . ?
C43 C44 C45 O10 -0.3(4) . . . . ?
C43 C44 C45 C46 179.9(2) . . . . ?
O10 C45 C46 C47 1.4(3) . . . . ?
C44 C45 C46 C47 -178.9(2) . . . . ?
C45 C46 C47 C54 174.3(2) . . . . ?
C42 C41 C48 C53 -179.1(2) . . . . ?
C42 C41 C48 C49 -0.3(4) . . . . ?
C53 C48 C49 C50 -0.9(3) . . . . ?
C41 C48 C49 C50 -179.6(2) . . . . ?
C60 O11 C50 C49 4.8(3) . . . . ?
C60 O11 C50 C51 -176.4(2) . . . . ?
C48 C49 C50 O11 177.8(2) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
O11 C50 C51 C52 -176.7(2) . . . . ?
C49 C50 C51 C52 2.1(4) . . . . ?
O11 C50 C51 O12 -1.9(3) . . . . ?
C49 C50 C51 O12 176.9(2) . . . . ?
C61 O12 C51 C52 -98.0(3) . . . . ?
C61 O12 C51 C50 87.1(3) . . . . ?
C50 C51 C52 C53 -1.6(4) . . . . ?
O12 C51 C52 C53 -176.3(2) . . . . ?
C51 C52 C53 C48 -0.3(4) . . . . ?
C49 C48 C53 C52 1.5(4) . . . . ?
C41 C48 C53 C52 -179.8(2) . . . . ?
C46 C47 C54 C59 4.5(4) . . . . ?
C46 C47 C54 C55 -172.1(2) . . . . ?
C59 C54 C55 C56 -2.5(3) . . . . ?
C47 C54 C55 C56 174.2(2) . . . . ?
C68 O14 C56 C55 -7.9(3) . . . . ?
C68 O14 C56 C57 173.85(19) . . . . ?
C54 C55 C56 O14 -177.2(2) . . . . ?
C54 C55 C56 C57 1.0(3) . . . . ?
O14 C56 C57 C58 179.78(19) . . . . ?
C55 C56 C57 C58 1.4(3) . . . . ?
O14 C56 C57 O15 -2.7(3) . . . . ?
C55 C56 C57 O15 178.86(18) . . . . ?
C69 O15 C57 C58 -97.4(2) . . . . ?
C69 O15 C57 C56 85.1(2) . . . . ?
C56 C57 C58 C59 -2.2(3) . . . . ?
O15 C57 C58 C59 -179.60(19) . . . . ?
C57 C58 C59 C54 0.6(3) . . . . ?
C55 C54 C59 C58 1.7(3) . . . . ?
C47 C54 C59 C58 -174.8(2) . . . . ?
C51 O12 C61 O13 -3.0(4) . . . . ?
C51 O12 C61 C62 175.46(19) . . . . ?
O13 C61 C62 C63 -177.7(3) . . . . ?
O12 C61 C62 C63 3.9(3) . . . . ?
O13 C61 C62 C67 3.4(4) . . . . ?
O12 C61 C62 C67 -175.0(2) . . . . ?
C67 C62 C63 C64 0.6(4) . . . . ?
C61 C62 C63 C64 -178.3(3) . . . . ?
C62 C63 C64 C65 2.4(5) . . . . ?
C63 C64 C65 C66 -3.6(5) . . . . ?
C64 C65 C66 C67 1.8(5) . . . . ?
C63 C62 C67 C66 -2.4(4) . . . . ?
C61 C62 C67 C66 176.6(3) . . . . ?
C65 C66 C67 C62 1.1(5) . . . . ?
C57 O15 C69 O16 4.6(3) . . . . ?
C57 O15 C69 C70 -176.49(17) . . . . ?
O16 C69 C70 C75 -13.9(3) . . . . ?
O15 C69 C70 C75 167.18(19) . . . . ?
O16 C69 C70 C71 162.8(2) . . . . ?
O15 C69 C70 C71 -16.1(3) . . . . ?
C75 C70 C71 C72 1.2(3) . . . . ?
C69 C70 C71 C72 -175.4(2) . . . . ?
C70 C71 C72 C73 -0.8(3) . . . . ?
C71 C72 C73 C74 0.0(3) . . . . ?
C72 C73 C74 C75 0.5(4) . . . . ?
C73 C74 C75 C70 -0.1(3) . . . . ?
C71 C70 C75 C74 -0.7(3) . . . . ?
C69 C70 C75 C74 176.1(2) . . . . ?
Zn1 O17 C81 N1 157.2(12) . . . . ?
O17 C81 N1 C82 -10(3) . . . . ?
O17 C81 N1 C83 177(2) . . . . ?
Zn1 O17B C81B N1B 155(2) . . . . ?
O17B C81B N1B C82B 16(4) . . . . ?
O17B C81B N1B C83B -172(3) . . . . ?
O18 C84 N2 C85 -177.7(5) . . . . ?
O18 C84 N2 C86 -0.6(7) . . . . ?
O18B C84B N2B C86B -3(2) . . . . ?
O18B C84B N2B C85B 173.5(15) . . . . ?
O19 C87 N3 C88 -168.5(6) . . . . ?
O19 C87 N3 C89 -2.5(8) . . . . ?
O19B C87B N3B C89B 175.5(15) . . . . ?
O19B C87B N3B C88B 3(2) . . . . ?
