#------------------------------------------------------------------------------
#$Date: 2023-09-06 06:36:07 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569806.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_1569806
loop_
_publ_author_name
'Lee, Dong Hee'
'An, Jaewook'
'Oh, Jihye'
'Park, In-Hyeok'
_publ_section_title
;
 Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and
 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and
 Photopolymerization
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1226
_journal_paper_doi               10.3390/cryst13081226
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C92 H112 N2 O12 Zn3'
_chemical_formula_weight         1633.94
_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-2018/3
_cell_angle_alpha                92.7740(10)
_cell_angle_beta                 115.2400(10)
_cell_angle_gamma                92.8270(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2791(3)
_cell_length_b                   12.5594(3)
_cell_length_c                   14.2650(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.18
_cell_volume                     1981.60(8)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.839
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.683
_refine_diff_density_min         -4.997
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     944
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1757P)²+10.6811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.2819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6883
_reflns_number_total             7777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            crystals-13-01226-s002.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/current/MDPI/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1981.59(8)
_cod_database_code               1569806
_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_min   0.747
_shelx_estimated_absorpt_t_max   0.866
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 0.42217(5) 0.69249(4) 0.66313(4) 0.0187(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.500000 0.500000 0.0472(4) Uani 1 2 d S . P . .
O1 O 0.4723(12) 0.4875(9) 0.6456(7) 0.036(3) Uani 0.59(3) 1 d D U P A 1
O2 O 0.4911(14) 0.5990(12) 0.7773(12) 0.030(3) Uani 0.59(3) 1 d D U P A 1
O1X O 0.5278(16) 0.5228(11) 0.6656(9) 0.032(3) Uani 0.41(3) 1 d D U P A 2
O2X O 0.4675(19) 0.5908(17) 0.7774(17) 0.025(3) Uani 0.41(3) 1 d D U P A 2
O3 O 0.5341(16) 0.7914(15) 0.6405(13) 0.024(3) Uani 0.570(19) 1 d D U P A 1
O4 O 0.6055(9) 0.6615(6) 0.5752(9) 0.038(3) Uani 0.570(19) 1 d D U P A 1
O3X O 0.548(2) 0.783(2) 0.6546(18) 0.026(4) Uani 0.430(19) 1 d D U P A 2
O4X O 0.5479(12) 0.6816(8) 0.5200(10) 0.036(3) Uani 0.430(19) 1 d D U P A 2
O5 O 0.2630(15) 0.6641(11) 0.5489(10) 0.024(3) Uani 0.67(2) 1 d D U P A 1
O6 O 0.3224(7) 0.5837(10) 0.4389(5) 0.036(2) Uani 0.67(2) 1 d D U P A 1
O5X O 0.261(3) 0.646(2) 0.5577(19) 0.018(4) Uani 0.33(2) 1 d D U P A 2
O6X O 0.3040(12) 0.5323(16) 0.4579(13) 0.031(4) Uani 0.33(2) 1 d D U P A 2
C1 C 0.5082(5) 0.5131(4) 0.7445(4) 0.0266(11) Uani 1 1 d D . . . .
C2 C 0.5512(4) 0.4209(4) 0.8130(4) 0.0210(10) Uani 1 1 d D . . . .
C3 C 0.5916(6) 0.4579(5) 0.9282(4) 0.0309(12) Uani 1 1 d D . . . .
H3A H 0.660024 0.513107 0.950884 0.037 Uiso 1 1 calc R U . . .
H3B H 0.524295 0.489751 0.937339 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4455(5) 0.3344(4) 0.7788(5) 0.0386(14) Uani 1 1 d D . . . .
H4A H 0.375930 0.365090 0.785113 0.046 Uiso 1 1 calc R U . . .
H4B H 0.419995 0.309607 0.705064 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6570(5) 0.3719(5) 0.8011(5) 0.0343(13) Uani 1 1 d D . . . .
H5A H 0.632663 0.348685 0.727146 0.041 Uiso 1 1 calc R U . . .
H5B H 0.726054 0.426415 0.823383 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6303(5) 0.3624(5) 0.9946(4) 0.0365(13) Uani 1 1 d D . . . .
H6 H 0.656438 0.386863 1.069274 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5239(6) 0.2783(6) 0.9602(5) 0.0501(17) Uani 1 1 d D . . . .
H7A H 0.456020 0.309406 0.969148 0.060 Uiso 1 1 calc R U . . .
H7B H 0.547995 0.217172 1.004147 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4832(5) 0.2393(5) 0.8464(5) 0.0500(17) Uani 1 1 d D . . . .
H8 H 0.413445 0.184376 0.824358 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5879(6) 0.1908(5) 0.8330(6) 0.0513(18) Uani 1 1 d D . . . .
H9A H 0.561920 0.165470 0.759265 0.062 Uiso 1 1 calc R U . . .
H9B H 0.612797 0.128844 0.875578 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6954(5) 0.2758(5) 0.8671(4) 0.0387(14) Uani 1 1 d D . . . .
H10 H 0.763993 0.244216 0.858356 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7351(5) 0.3133(5) 0.9816(4) 0.0352(13) Uani 1 1 d D . . . .
H11A H 0.760206 0.251864 1.025008 0.042 Uiso 1 1 calc R U . . .
H11B H 0.805046 0.366996 1.004854 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2385(5) 0.6082(5) 0.4657(4) 0.0329(13) Uani 1 1 d D . . . .
C13 C 0.1097(5) 0.6016(4) 0.3827(4) 0.0232(10) Uani 1 1 d . . . . .
C14 C 0.0683(5) 0.4845(5) 0.3361(5) 0.0301(12) Uani 1 1 d . . . . .
H14A H 0.124741 0.457385 0.309228 0.036 Uiso 1 1 calc R U . . .
H14B H 0.068664 0.438608 0.390708 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0205(5) 0.6419(5) 0.4234(4) 0.0284(12) Uani 1 1 d . . . . .
H15A H 0.021448 0.597938 0.479479 0.034 Uiso 1 1 calc R U . . .
H15B H 0.045569 0.716816 0.452818 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1062(5) 0.6714(5) 0.2961(5) 0.0311(12) Uani 1 1 d . . . . .
H16A H 0.131819 0.746567 0.324775 0.037 Uiso 1 1 calc R U . . .
H16B H 0.163002 0.646791 0.268606 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0210(6) 0.6649(5) 0.2088(5) 0.0369(13) Uani 1 1 d . . . . .
H17 H -0.021694 0.710434 0.152918 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0602(6) 0.5490(6) 0.1634(5) 0.0424(15) Uani 1 1 d . . . . .
H18A H -0.142519 0.544782 0.105983 0.051 Uiso 1 1 calc R U . . .
H18B H -0.004487 0.523089 0.135168 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0586(5) 0.4802(5) 0.2481(5) 0.0342(13) Uani 1 1 d . . . . .
H19 H -0.084764 0.404577 0.218275 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1461(5) 0.5197(5) 0.2907(5) 0.0363(13) Uani 1 1 d . . . . .
H20A H -0.229064 0.515467 0.234220 0.044 Uiso 1 1 calc R U . . .
H20B H -0.146285 0.473932 0.345296 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1065(5) 0.6355(5) 0.3363(5) 0.0300(12) Uani 1 1 d . . . . .
H21 H -0.163258 0.661428 0.364425 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1081(6) 0.7062(5) 0.2513(6) 0.0395(14) Uani 1 1 d . . . . .
H22A H -0.082822 0.781222 0.280305 0.047 Uiso 1 1 calc R U . . .
H22B H -0.190825 0.703614 0.194646 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5954(5) 0.7601(4) 0.5949(5) 0.0346(13) Uani 1 1 d D . . . .
C25 C 0.6797(5) 0.8425(4) 0.5793(4) 0.0240(10) Uani 1 1 d D . . . .
C26 C 0.7922(5) 0.7904(5) 0.5835(6) 0.0443(16) Uani 1 1 d D . . . .
H26A H 0.836750 0.763125 0.652663 0.053 Uiso 1 1 calc R U . . .
H26B H 0.767734 0.729280 0.530357 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6126(6) 0.8856(5) 0.4718(5) 0.0400(14) Uani 1 1 d D . . . .
H27A H 0.585733 0.825842 0.417165 0.048 Uiso 1 1 calc R U . . .
H27B H 0.540157 0.919768 0.468505 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7188(6) 0.9372(4) 0.6629(5) 0.0369(14) Uani 1 1 d D . . . .
H28A H 0.646888 0.971480 0.660496 0.044 Uiso 1 1 calc R U . . .
H28B H 0.762197 0.911256 0.732856 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8022(5) 1.0186(5) 0.6417(5) 0.0447(15) Uani 1 1 d D . . . .
H29 H 0.828277 1.079553 0.696226 0.054 Uiso 1 1 calc R U . . .
C30 C 0.9140(6) 0.9656(7) 0.6474(8) 0.072(3) Uani 1 1 d D . . . .
H30A H 0.969422 1.018421 0.636635 0.086 Uiso 1 1 calc R U . . .
H30B H 0.957446 0.938306 0.716668 0.086 Uiso 1 1 calc R U . . .
C31 C 0.8740(6) 0.8736(6) 0.5632(6) 0.068(2) Uani 1 1 d D . . . .
H31 H 0.947016 0.839281 0.565982 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8059(8) 0.9137(7) 0.4550(7) 0.079(3) Uani 1 1 d D . . . .
H32A H 0.859133 0.965614 0.440544 0.095 Uiso 1 1 calc R U . . .
H32B H 0.780004 0.853070 0.401265 0.095 Uiso 1 1 calc R U . . .
C33 C 0.6959(7) 0.9671(5) 0.4528(5) 0.059(2) Uani 1 1 d D . . . .
H33 H 0.651130 0.994401 0.382858 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7335(8) 1.0611(5) 0.5360(6) 0.058(2) Uani 1 1 d D . . . .
H34A H 0.785498 1.115818 0.523262 0.069 Uiso 1 1 calc R U . . .
H34B H 0.661150 1.094622 0.533557 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3586(4) 0.8036(4) 0.7390(4) 0.0244(14) Uani 0.866(11) 1 d G . P A 1
C36 C 0.2431(4) 0.7793(4) 0.7308(5) 0.0335(17) Uani 0.866(11) 1 d G . P A 1
H36 H 0.195998 0.717866 0.689040 0.040 Uiso 0.866(11) 1 calc R U P A 1
C37 C 0.1964(4) 0.8450(4) 0.7837(4) 0.0322(16) Uani 0.866(11) 1 d DG . P A 1
H37 H 0.117468 0.828401 0.778064 0.039 Uiso 0.866(11) 1 calc R U P A 1
C38 C 0.2653(5) 0.9349(4) 0.8447(4) 0.0256(15) Uani 0.866(11) 1 d G . P A 1
C39 C 0.3809(5) 0.9592(3) 0.8529(3) 0.0255(14) Uani 0.866(11) 1 d DG . P A 1
H39 H 0.427954 1.020646 0.894627 0.031 Uiso 0.866(11) 1 calc R U P A 1
C40 C 0.4275(4) 0.8935(4) 0.8000(4) 0.0234(14) Uani 0.866(11) 1 d G . P A 1
H40 H 0.506487 0.910113 0.805603 0.028 Uiso 0.866(11) 1 calc R U P A 1
C41 C 0.2098(6) 1.0005(5) 0.8989(5) 0.0315(16) Uani 0.866(11) 1 d D . P A 1
H41 H 0.131025 0.976030 0.889172 0.038 Uiso 0.866(11) 1 calc R U P A 1
C42 C 0.2580(6) 1.0900(5) 0.9596(5) 0.0293(16) Uani 0.866(11) 1 d D . P A 1
H42 H 0.336984 1.115592 0.970773 0.035 Uiso 0.866(11) 1 calc R U P A 1
C43 C 0.1965(6) 1.1528(6) 1.0115(6) 0.0254(16) Uani 0.866(11) 1 d D . P A 1
C44 C 0.0771(8) 1.1294(7) 0.9918(8) 0.0335(18) Uani 0.866(11) 1 d D . P A 1
H44 H 0.031951 1.071095 0.943618 0.040 Uiso 0.866(11) 1 calc R U P A 1
C45 C 0.0224(9) 1.1890(8) 1.0405(10) 0.038(2) Uani 0.866(11) 1 d . . P A 1
H45 H -0.060037 1.172355 1.025348 0.046 Uiso 0.866(11) 1 calc R U P A 1
C46 C 0.0888(11) 1.2740(8) 1.1123(10) 0.039(2) Uani 0.866(11) 1 d . . P A 1
H46 H 0.051839 1.314918 1.146937 0.046 Uiso 0.866(11) 1 calc R U P A 1
C47 C 0.2068(9) 1.2984(8) 1.1327(8) 0.039(2) Uani 0.866(11) 1 d . . P A 1
H47 H 0.251866 1.355953 1.181966 0.046 Uiso 0.866(11) 1 calc R U P A 1
C48 C 0.2616(7) 1.2390(7) 1.0816(7) 0.0326(19) Uani 0.866(11) 1 d D . P A 1
H48 H 0.343063 1.257471 1.094725 0.039 Uiso 0.866(11) 1 calc R U P A 1
N1X N 0.377(3) 0.803(2) 0.744(3) 0.019(5) Uani 0.134(11) 1 d G U P A 2
C36X C 0.262(3) 0.799(2) 0.742(3) 0.016(5) Uani 0.134(11) 1 d G U P A 2
H36X H 0.203245 0.743806 0.700546 0.020 Uiso 0.134(11) 1 calc R U P A 2
C37X C 0.234(2) 0.877(2) 0.799(2) 0.019(5) Uani 0.134(11) 1 d DG U P A 2
H37X H 0.155510 0.873814 0.797181 0.022 Uiso 0.134(11) 1 calc R U P A 2
C38X C 0.320(3) 0.9579(19) 0.859(2) 0.020(5) Uani 0.134(11) 1 d DG U P A 2
C39X C 0.435(2) 0.962(2) 0.862(2) 0.020(5) Uani 0.134(11) 1 d DG U P A 2
H39X H 0.493631 1.017447 0.902650 0.024 Uiso 0.134(11) 1 calc R U P A 2
C40X C 0.463(2) 0.885(2) 0.804(3) 0.021(5) Uani 0.134(11) 1 d G U P A 2
H40X H 0.541368 0.887439 0.806015 0.025 Uiso 0.134(11) 1 calc R U P A 2
C41X C 0.296(2) 1.041(2) 0.925(2) 0.022(5) Uani 0.134(11) 1 d D U P A 2
H41X H 0.362355 1.090439 0.966711 0.026 Uiso 0.134(11) 1 calc R U P A 2
C42X C 0.192(3) 1.053(3) 0.931(3) 0.023(5) Uani 0.134(11) 1 d D U P A 2
H42X H 0.126429 1.003391 0.887676 0.028 Uiso 0.134(11) 1 calc R U P A 2
C43X C 0.163(3) 1.133(3) 0.997(4) 0.024(5) Uani 0.134(11) 1 d G U P A 2
C44X C 0.047(3) 1.130(4) 0.991(4) 0.024(6) Uani 0.134(11) 1 d DG U P A 2
H44X H -0.011613 1.075152 0.948913 0.029 Uiso 0.134(11) 1 calc R U P A 2
C45X C 0.017(4) 1.209(4) 1.046(5) 0.024(6) Uani 0.134(11) 1 d G U P A 2
H45X H -0.062048 1.207208 1.041734 0.029 Uiso 0.134(11) 1 calc R U P A 2
C46X C 0.103(5) 1.290(4) 1.107(5) 0.025(6) Uani 0.134(11) 1 d G U P A 2
H46X H 0.082984 1.343284 1.144693 0.029 Uiso 0.134(11) 1 calc R U P A 2
C47X C 0.220(4) 1.292(4) 1.113(4) 0.024(6) Uani 0.134(11) 1 d G U P A 2
H47X H 0.278452 1.347305 1.154832 0.029 Uiso 0.134(11) 1 calc R U P A 2
C48X C 0.250(3) 1.214(4) 1.058(3) 0.024(6) Uani 0.134(11) 1 d DG U P A 2
H48X H 0.328889 1.215250 1.062011 0.029 Uiso 0.134(11) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O3 116.4(7) . . ?
O3X Zn1 O5X 130.3(11) . . ?
O5 Zn1 O2 123.6(7) . . ?
O3 Zn1 O2 117.2(7) . . ?
O3X Zn1 N1X 95.0(12) . . ?
O5X Zn1 N1X 98.4(12) . . ?
O3X Zn1 O2X 118.7(10) . . ?
O5X Zn1 O2X 108.2(11) . . ?
N1X Zn1 O2X 92.8(12) . . ?
O5 Zn1 N1 91.8(4) . . ?
O3 Zn1 N1 97.3(5) . . ?
O2 Zn1 N1 97.5(4) . . ?
O1 Zn2 O1 180.0 . 2_666 ?
O1X Zn2 O6X 85.8(6) . . ?
O1X Zn2 O6X 94.2(6) 2_666 . ?
O1X Zn2 O6X 94.2(6) . 2_666 ?
O1X Zn2 O6X 85.8(6) 2_666 2_666 ?
O1 Zn2 O6X 106.9(6) . 2_666 ?
O1 Zn2 O6X 73.1(6) 2_666 2_666 ?
O6X Zn2 O6X 180.0 . 2_666 ?
O1 Zn2 O4 86.4(4) . . ?
O1 Zn2 O4 93.6(4) 2_666 . ?
O1 Zn2 O4 93.6(4) . 2_666 ?
O1 Zn2 O4 86.4(4) 2_666 2_666 ?
O4 Zn2 O4 180.0 . 2_666 ?
O1 Zn2 O4X 83.0(4) . 2_666 ?
O1 Zn2 O4X 97.0(4) 2_666 2_666 ?
O4 Zn2 O4X 158.3(3) . 2_666 ?
O4 Zn2 O4X 21.7(3) 2_666 2_666 ?
O1X Zn2 O4X 83.5(5) . . ?
O1X Zn2 O4X 96.5(5) 2_666 . ?
O6X Zn2 O4X 88.9(6) . . ?
O6X Zn2 O4X 91.1(6) 2_666 . ?
O4X Zn2 O4X 180.0(7) 2_666 . ?
O1 Zn2 O6 84.9(3) . . ?
O1 Zn2 O6 95.1(3) 2_666 . ?
O4 Zn2 O6 89.6(4) . . ?
O4 Zn2 O6 90.4(4) 2_666 . ?
O1 Zn2 O6 95.1(3) . 2_666 ?
O1 Zn2 O6 84.9(3) 2_666 2_666 ?
O4 Zn2 O6 90.4(4) . 2_666 ?
O4 Zn2 O6 89.6(4) 2_666 2_666 ?
O6 Zn2 O6 180.0(5) . 2_666 ?
C1 O1 Zn2 149.4(10) . . ?
C1 O2 Zn1 110.0(10) . . ?
C1 O1X Zn2 158.8(14) . . ?
C1 O2X Zn1 104.1(13) . . ?
C24 O3 Zn1 121.0(12) . . ?
C24 O4 Zn2 144.4(7) . . ?
C24 O3X Zn1 122.8(16) . . ?
C24 O4X Zn2 139.7(9) . . ?
C12 O5 Zn1 125.7(11) . . ?
C12 O6 Zn2 140.4(7) . . ?
C12 O5X Zn1 124(2) . . ?
C12 O6X Zn2 141.0(12) . . ?
O1X C1 O2X 119.0(12) . . ?
O2 C1 O1 122.5(9) . . ?
O2 C1 C2 122.2(9) . . ?
O1X C1 C2 122.2(7) . . ?
O2X C1 C2 117.9(11) . . ?
O1 C1 C2 114.4(6) . . ?
C1 C2 C5 111.1(4) . . ?
C1 C2 C3 111.0(4) . . ?
C5 C2 C3 108.7(4) . . ?
C1 C2 C4 108.1(4) . . ?
C5 C2 C4 108.6(5) . . ?
C3 C2 C4 109.3(5) . . ?
C6 C3 C2 109.7(4) . . ?
C6 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C6 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C8 C4 C2 110.5(5) . . ?
C8 C4 H4A 109.6 . . ?
C2 C4 H4A 109.6 . . ?
C8 C4 H4B 109.6 . . ?
C2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C2 110.3(4) . . ?
C10 C5 H5A 109.6 . . ?
C2 C5 H5A 109.6 . . ?
C10 C5 H5B 109.6 . . ?
C2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C3 109.4(5) . . ?
C7 C6 C11 109.3(5) . . ?
C3 C6 C11 110.0(5) . . ?
C7 C6 H6 109.4 . . ?
C3 C6 H6 109.4 . . ?
C11 C6 H6 109.4 . . ?
C6 C7 C8 110.1(5) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 109.5(5) . . ?
C7 C8 C4 109.3(5) . . ?
C9 C8 C4 108.8(5) . . ?
C7 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C4 C8 H8 109.7 . . ?
C8 C9 C10 109.6(5) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C5 109.1(5) . . ?
C11 C10 C9 109.0(5) . . ?
C5 C10 C9 109.8(5) . . ?
C11 C10 H10 109.7 . . ?
C5 C10 H10 109.7 . . ?
C9 C10 H10 109.7 . . ?
C6 C11 C10 109.5(5) . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O5 C12 O6 120.9(10) . . ?
O5X C12 O6X 117.0(16) . . ?
O5 C12 C13 117.7(9) . . ?
O5X C12 C13 118.7(16) . . ?
O6 C12 C13 118.4(5) . . ?
O6X C12 C13 115.6(7) . . ?
C12 C13 C16 107.9(5) . . ?
C12 C13 C15 113.0(4) . . ?
C16 C13 C15 108.2(5) . . ?
C12 C13 C14 110.1(5) . . ?
C16 C13 C14 108.8(5) . . ?
C15 C13 C14 108.8(5) . . ?
C19 C14 C13 109.4(5) . . ?
C19 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C19 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C21 C15 C13 110.6(5) . . ?
C21 C15 H15A 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C21 C15 H15B 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C13 110.1(5) . . ?
C17 C16 H16A 109.6 . . ?
C13 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C13 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 109.7(5) . . ?
C16 C17 C22 109.4(5) . . ?
C18 C17 C22 110.1(5) . . ?
C16 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
C22 C17 H17 109.2 . . ?
C19 C18 C17 109.1(5) . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C14 110.3(5) . . ?
C18 C19 C20 109.8(5) . . ?
C14 C19 C20 109.5(5) . . ?
C18 C19 H19 109.1 . . ?
C14 C19 H19 109.1 . . ?
C20 C19 H19 109.1 . . ?
C21 C20 C19 109.2(5) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C15 C21 C22 109.3(5) . . ?
C15 C21 C20 109.8(5) . . ?
C22 C21 C20 109.6(5) . . ?
C15 C21 H21 109.4 . . ?
C22 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C21 C22 C17 108.7(5) . . ?
C21 C22 H22A 110.0 . . ?
C17 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C17 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
O3 C24 O4 123.8(11) . . ?
O3X C24 O4X 121.7(13) . . ?
O3X C24 C25 120.0(13) . . ?
O3 C24 C25 117.8(10) . . ?
O4 C24 C25 117.5(6) . . ?
O4X C24 C25 114.8(6) . . ?
C24 C25 C26 109.9(4) . . ?
C24 C25 C27 108.5(4) . . ?
C26 C25 C27 109.1(5) . . ?
C24 C25 C28 111.2(4) . . ?
C26 C25 C28 109.4(5) . . ?
C27 C25 C28 108.5(5) . . ?
C31 C26 C25 109.2(5) . . ?
C31 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C31 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C33 C27 C25 109.8(5) . . ?
C33 C27 H27A 109.7 . . ?
C25 C27 H27A 109.7 . . ?
C33 C27 H27B 109.7 . . ?
C25 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C25 108.6(5) . . ?
C29 C28 H28A 110.0 . . ?
C25 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C25 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C34 C29 C30 111.1(7) . . ?
C34 C29 C28 109.7(5) . . ?
C30 C29 C28 109.7(6) . . ?
C34 C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
C28 C29 H29 108.8 . . ?
C31 C30 C29 108.6(6) . . ?
C31 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 C32 111.0(8) . . ?
C30 C31 C26 109.3(6) . . ?
C32 C31 C26 109.7(5) . . ?
C30 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
C26 C31 H31 108.9 . . ?
C33 C32 C31 108.1(6) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C27 C33 C32 109.7(6) . . ?
C27 C33 C34 109.2(6) . . ?
C32 C33 C34 111.2(7) . . ?
C27 C33 H33 108.9 . . ?
C32 C33 H33 108.9 . . ?
C34 C33 H33 108.9 . . ?
C29 C34 C33 108.3(6) . . ?
C29 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C29 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 N1 C40 120.0 . . ?
C36 N1 Zn1 116.0(3) . . ?
C40 N1 Zn1 123.8(3) . . ?
C37 C36 N1 120.0 . . ?
C37 C36 H36 120.0 . . ?
N1 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C41 116.9(4) . . ?
C39 C38 C41 123.1(4) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 N1 120.0 . . ?
C39 C40 H40 120.0 . . ?
N1 C40 H40 120.0 . . ?
C42 C41 C38 127.2(6) . . ?
C42 C41 H41 116.4 . . ?
C38 C41 H41 116.4 . . ?
C41 C42 C43 124.4(6) . . ?
C41 C42 H42 117.8 . . ?
C43 C42 H42 117.8 . . ?
C44 C43 C48 118.9(5) . . ?
C44 C43 C42 122.5(7) . . ?
C48 C43 C42 118.6(6) . . ?
C45 C44 C43 121.3(7) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.0(7) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.4(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.8(7) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C36X N1X C40X 120.0 . . ?
C36X N1X Zn1 121.3(16) . . ?
C40X N1X Zn1 118.7(16) . . ?
C37X C36X N1X 120.0 . . ?
C37X C36X H36X 120.0 . . ?
N1X C36X H36X 120.0 . . ?
C36X C37X C38X 120.0 . . ?
C36X C37X H37X 120.0 . . ?
C38X C37X H37X 120.0 . . ?
C39X C38X C37X 120.0 . . ?
C39X C38X C41X 117.5(16) . . ?
C37X C38X C41X 122.5(16) . . ?
C38X C39X C40X 120.0 . . ?
C38X C39X H39X 120.0 . . ?
C40X C39X H39X 120.0 . . ?
C39X C40X N1X 120.0 . . ?
C39X C40X H40X 120.0 . . ?
N1X C40X H40X 120.0 . . ?
C42X C41X C38X 127(3) . . ?
C42X C41X H41X 116.6 . . ?
C38X C41X H41X 116.6 . . ?
C41X C42X C43X 129(3) . . ?
C41X C42X H42X 115.4 . . ?
C43X C42X H42X 115.4 . . ?
C44X C43X C48X 120.0 . . ?
C44X C43X C42X 119.4(18) . . ?
C48X C43X C42X 120.5(18) . . ?
C45X C44X C43X 120.0 . . ?
C45X C44X H44X 120.0 . . ?
C43X C44X H44X 120.0 . . ?
C44X C45X C46X 120.0 . . ?
C44X C45X H45X 120.0 . . ?
C46X C45X H45X 120.0 . . ?
C45X C46X C47X 120.0 . . ?
C45X C46X H46X 120.0 . . ?
C47X C46X H46X 120.0 . . ?
C46X C47X C48X 120.0 . . ?
C46X C47X H47X 120.0 . . ?
C48X C47X H47X 120.0 . . ?
C47X C48X C43X 120.0 . . ?
C47X C48X H48X 120.0 . . ?
C43X C48X H48X 120.0 . . ?
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 O3X 1.92(3) . ?
Zn1 O5 1.940(15) . ?
Zn1 O3 1.945(19) . ?
Zn1 O5X 1.95(3) . ?
Zn1 O2 1.964(17) . ?
Zn1 N1X 2.014(17) . ?
Zn1 O2X 2.02(2) . ?
Zn1 N1 2.099(3) . ?
Zn2 O1X 2.240(10) . ?
Zn2 O1X 2.240(10) 2_666 ?
Zn2 O1 2.254(8) . ?
Zn2 O1 2.254(8) 2_666 ?
Zn2 O6X 2.282(13) . ?
Zn2 O6X 2.282(13) 2_666 ?
Zn2 O4 2.299(8) . ?
Zn2 O4 2.299(8) 2_666 ?
Zn2 O4X 2.300(10) 2_666 ?
Zn2 O4X 2.300(10) . ?
Zn2 O6 2.306(7) . ?
Zn2 O6 2.306(7) 2_666 ?
O1 C1 1.305(10) . ?
O2 C1 1.218(15) . ?
O1X C1 1.257(11) . ?
O2X C1 1.275(18) . ?
O3 C24 1.251(15) . ?
O4 C24 1.280(9) . ?
O3X C24 1.25(2) . ?
O4X C24 1.327(11) . ?
O5 C12 1.259(12) . ?
O6 C12 1.288(9) . ?
O5X C12 1.28(2) . ?
O6X C12 1.308(14) . ?
C1 C2 1.519(6) . ?
C2 C5 1.534(6) . ?
C2 C3 1.540(6) . ?
C2 C4 1.540(6) . ?
C3 C6 1.530(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.534(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.534(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(7) . ?
C6 C11 1.531(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.528(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.543(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.534(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.514(7) . ?
C13 C16 1.536(8) . ?
C13 C15 1.537(7) . ?
C13 C14 1.551(8) . ?
C14 C19 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C21 1.518(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.530(10) . ?
C17 C22 1.536(10) . ?
C17 H17 1.0000 . ?
C18 C19 1.514(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(9) . ?
C19 H19 1.0000 . ?
C20 C21 1.532(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.531(9) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.519(7) . ?
C25 C26 1.538(6) . ?
C25 C27 1.539(6) . ?
C25 C28 1.544(6) . ?
C26 C31 1.536(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C33 1.526(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.541(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.519(7) . ?
C29 C30 1.529(8) . ?
C29 H29 1.0000 . ?
C30 C31 1.525(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.533(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.527(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N1 C36 1.3900 . ?
N1 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C41 1.477(7) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.330(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.4897(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(10) . ?
C43 C48 1.393(10) . ?
C44 C45 1.374(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1X C36X 1.3900 . ?
N1X C40X 1.3900 . ?
C36X C37X 1.3900 . ?
C36X H36X 0.9500 . ?
C37X C38X 1.3900 . ?
C37X H37X 0.9500 . ?
C38X C39X 1.3900 . ?
C38X C41X 1.4900(10) . ?
C39X C40X 1.3900 . ?
C39X H39X 0.9500 . ?
C40X H40X 0.9500 . ?
C41X C42X 1.341(10) . ?
C41X H41X 0.9500 . ?
C42X C43X 1.49(3) . ?
C42X H42X 0.9500 . ?
C43X C44X 1.3900 . ?
C43X C48X 1.3900 . ?
C44X C45X 1.3900 . ?
C44X H44X 0.9500 . ?
C45X C46X 1.3900(11) . ?
C45X H45X 0.9500 . ?
C46X C47X 1.3900 . ?
C46X H46X 0.9500 . ?
C47X C48X 1.3900 . ?
C47X H47X 0.9500 . ?
C48X H48X 0.9500 . ?
