#------------------------------------------------------------------------------
#$Date: 2021-07-08 00:33:51 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518866.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_4518866
loop_
_publ_author_name
'Li, Bin'
'Geoghegan, Blaise L.'
'Wölper, Christoph'
'Cutsail, George E.'
'Schulz, Stephan'
_publ_section_title
;
 Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes:
 An Experimental and Theoretical Study
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02201
_journal_year                    2021
_chemical_formula_sum            'C63 H97 K N6 O7.5 Zn'
_chemical_formula_weight         1162.93
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                93.949(5)
_cell_angle_beta                 100.383(5)
_cell_angle_gamma                104.210(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5804(14)
_cell_length_b                   17.603(2)
_cell_length_c                   18.015(2)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.23
_cell_volume                     3176.7(7)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.617
_diffrn_reflns_theta_min         2.120
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.110
_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     788
_refine_ls_number_reflns         16255
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0736P)²+3.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13112
_reflns_number_total             16255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02201_si_002.cif
_cod_data_source_block           lb_181b_tw5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C63 H97 K N6 O7.50 Zn'
_cod_database_code               4518866
_shelx_shelxl_version_number     2017/1
_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   0.829
_shelx_estimated_absorpt_t_max   0.932
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 0.09056(4) 0.72972(3) 0.21812(2) 0.01774(10) Uani 1 1 d . . . . .
K1 K 0.51792(8) 0.82305(5) 0.67739(4) 0.02039(17) Uani 1 1 d . . . . .
O1 O 0.4856(3) 0.66359(16) 0.70790(15) 0.0260(6) Uani 1 1 d . . . . .
O2 O 0.5194(3) 0.78202(17) 0.82693(15) 0.0254(6) Uani 1 1 d . . . . .
O3 O 0.7666(3) 0.83084(17) 0.62497(17) 0.0305(6) Uani 1 1 d . . . . .
O4 O 0.7319(3) 0.95089(16) 0.72350(16) 0.0250(6) Uani 1 1 d . . . . .
O5 O 0.3298(3) 0.79042(17) 0.54542(15) 0.0280(6) Uani 1 1 d . . . . .
O6 O 0.2869(3) 0.88783(16) 0.66411(14) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.0508(3) 0.61181(19) 0.22018(17) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.0585(3) 0.72121(19) 0.10341(17) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.2436(3) 0.80070(16) 0.28777(15) 0.0147(5) Uani 1 1 d . . . . .
N4 N -0.0185(3) 0.78363(19) 0.26802(17) 0.0206(6) Uani 1 1 d . . . . .
N5 N 0.5326(3) 0.7013(2) 0.55547(19) 0.0258(7) Uani 1 1 d . . . . .
N6 N 0.5041(3) 0.94252(19) 0.79804(17) 0.0196(6) Uani 1 1 d . . . . .
C1 C -0.0273(4) 0.5620(2) 0.1619(2) 0.0256(8) Uani 1 1 d . . . . .
C2 C -0.0629(4) 0.5836(2) 0.0890(2) 0.0290(8) Uani 1 1 d . . . . .
H2 H -0.127251 0.544095 0.053689 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0163(4) 0.6559(3) 0.0608(2) 0.0259(8) Uani 1 1 d . . . . .
C4 C -0.0822(5) 0.4758(2) 0.1716(2) 0.0328(10) Uani 1 1 d . . . . .
H4A H -0.145991 0.471664 0.205318 0.049 Uiso 1 1 calc R U . . .
H4B H -0.008901 0.454169 0.193778 0.049 Uiso 1 1 calc R U . . .
H4C H -0.126987 0.446051 0.121919 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0567(5) 0.6553(3) -0.0242(2) 0.0397(12) Uani 1 1 d . . . . .
H5A H -0.075765 0.601290 -0.049188 0.060 Uiso 1 1 calc R U . . .
H5B H 0.015917 0.689496 -0.042862 0.060 Uiso 1 1 calc R U . . .
H5C H -0.136576 0.674634 -0.035679 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0991(4) 0.5801(2) 0.2875(2) 0.0227(8) Uani 1 1 d . . . . .
C7 C 0.2259(4) 0.5654(2) 0.2957(2) 0.0239(8) Uani 1 1 d . . . . .
C8 C 0.2707(4) 0.5308(2) 0.3594(2) 0.0298(9) Uani 1 1 d . . . . .
H8 H 0.354585 0.518923 0.364977 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1961(5) 0.5135(3) 0.4142(2) 0.0352(10) Uani 1 1 d . . . . .
H9 H 0.227160 0.488576 0.456331 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0756(5) 0.5326(3) 0.4075(2) 0.0341(9) Uani 1 1 d . . . . .
H10 H 0.026167 0.522501 0.446473 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0249(4) 0.5665(3) 0.3449(2) 0.0274(8) Uani 1 1 d . . . . .
C12 C 0.3085(4) 0.5846(2) 0.2357(2) 0.0253(8) Uani 1 1 d . . . . .
H12 H 0.283986 0.630020 0.211720 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2747(5) 0.5152(3) 0.1726(3) 0.0446(12) Uani 1 1 d . . . . .
H13A H 0.182492 0.506518 0.145293 0.067 Uiso 1 1 calc R U . . .
H13B H 0.285220 0.467451 0.195148 0.067 Uiso 1 1 calc R U . . .
H13C H 0.334899 0.527279 0.137006 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4589(4) 0.6101(3) 0.2677(3) 0.0336(10) Uani 1 1 d . . . . .
H14A H 0.505502 0.631262 0.228258 0.050 Uiso 1 1 calc R U . . .
H14B H 0.488908 0.564430 0.284321 0.050 Uiso 1 1 calc R U . . .
H14C H 0.478469 0.650867 0.311129 0.050 Uiso 1 1 calc R U . . .
C15 C -0.1030(4) 0.5916(3) 0.3428(2) 0.0312(9) Uani 1 1 d . . . . .
H15 H -0.128004 0.609499 0.292017 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2179(5) 0.5238(4) 0.3526(3) 0.0503(14) Uani 1 1 d . . . . .
H16A H -0.297685 0.542794 0.352190 0.075 Uiso 1 1 calc R U . . .
H16B H -0.194038 0.503646 0.401134 0.075 Uiso 1 1 calc R U . . .
H16C H -0.235852 0.481420 0.310869 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0808(5) 0.6611(3) 0.4035(3) 0.0399(11) Uani 1 1 d . . . . .
H17A H -0.003345 0.702882 0.398411 0.060 Uiso 1 1 calc R U . . .
H17B H -0.065030 0.643630 0.453980 0.060 Uiso 1 1 calc R U . . .
H17C H -0.159847 0.681590 0.396935 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1107(4) 0.7881(2) 0.06726(19) 0.0192(7) Uani 1 1 d . . . . .
C19 C 0.2440(4) 0.8019(2) 0.0579(2) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.2956(4) 0.8668(2) 0.0217(2) 0.0261(8) Uani 1 1 d . . . . .
H20 H 0.384621 0.876451 0.014361 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2204(4) 0.9171(2) -0.0037(2) 0.0281(9) Uani 1 1 d . . . . .
H21 H 0.256529 0.960192 -0.029219 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0925(4) 0.9044(3) 0.0083(2) 0.0314(9) Uani 1 1 d . . . . .
H22 H 0.041570 0.939804 -0.008398 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0356(4) 0.8411(3) 0.0443(2) 0.0267(8) Uani 1 1 d . . . . .
C24 C 0.3263(4) 0.7458(3) 0.0851(2) 0.0258(8) Uani 1 1 d . . . . .
H24 H 0.295670 0.725427 0.131023 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4759(4) 0.7850(3) 0.1093(3) 0.0332(10) Uani 1 1 d . . . . .
H25A H 0.512284 0.799638 0.064391 0.050 Uiso 1 1 calc R U . . .
H25B H 0.520584 0.748075 0.134017 0.050 Uiso 1 1 calc R U . . .
H25C H 0.490535 0.832475 0.144907 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3008(6) 0.6744(3) 0.0259(3) 0.0428(12) Uani 1 1 d . . . . .
H26A H 0.327963 0.692033 -0.020614 0.064 Uiso 1 1 calc R U . . .
H26B H 0.205687 0.647010 0.014452 0.064 Uiso 1 1 calc R U . . .
H26C H 0.352258 0.638331 0.045930 0.064 Uiso 1 1 calc R U . . .
C27 C -0.1051(4) 0.8312(3) 0.0583(3) 0.0338(10) Uani 1 1 d . . . . .
H27 H -0.133170 0.779520 0.078423 0.041 Uiso 1 1 calc R U . . .
C28 C -0.2047(5) 0.8304(4) -0.0160(3) 0.0552(15) Uani 1 1 d . . . . .
H28A H -0.185483 0.882837 -0.033322 0.083 Uiso 1 1 calc R U . . .
H28B H -0.295598 0.816465 -0.006760 0.083 Uiso 1 1 calc R U . . .
H28C H -0.196217 0.791462 -0.055070 0.083 Uiso 1 1 calc R U . . .
C29 C -0.1083(5) 0.8965(3) 0.1174(3) 0.0419(11) Uani 1 1 d . . . . .
H29A H -0.079729 0.947777 0.098970 0.063 Uiso 1 1 calc R U . . .
H29B H -0.047966 0.894822 0.165041 0.063 Uiso 1 1 calc R U . . .
H29C H -0.199072 0.888782 0.126126 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3767(3) 0.8061(2) 0.30050(19) 0.0189(6) Uani 1 1 d . . . . .
H30 H 0.405381 0.771803 0.268093 0.023 Uiso 1 1 calc R U . . .
C31 C 0.4718(3) 0.8558(2) 0.35509(19) 0.0197(7) Uani 1 1 d . . . . .
H31 H 0.562561 0.855130 0.361002 0.024 Uiso 1 1 calc R U . . .
C32 C 0.4310(3) 0.9096(2) 0.40397(19) 0.0199(7) Uani 1 1 d . . . . .
H32 H 0.494986 0.946603 0.441815 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3003(3) 0.9065(2) 0.39487(19) 0.0186(6) Uani 1 1 d . . . . .
H33 H 0.273558 0.942315 0.426670 0.022 Uiso 1 1 calc R U . . .
C34 C 0.1995(3) 0.8506(2) 0.33851(18) 0.0168(6) Uani 1 1 d . . . . .
C35 C 0.0637(3) 0.8415(2) 0.32885(19) 0.0175(6) Uani 1 1 d . . . . .
C36 C -0.0018(4) 0.8837(2) 0.3744(2) 0.0229(7) Uani 1 1 d . . . . .
H36 H 0.050357 0.922195 0.415042 0.027 Uiso 1 1 calc R U . . .
C37 C -0.1360(4) 0.8698(2) 0.3604(2) 0.0281(8) Uani 1 1 d . . . . .
H37 H -0.177132 0.898122 0.391255 0.034 Uiso 1 1 calc R U . . .
C38 C -0.2168(4) 0.8117(3) 0.2985(2) 0.0330(9) Uani 1 1 d . . . . .
H38 H -0.311124 0.801250 0.287413 0.040 Uiso 1 1 calc R U . . .
C39 C -0.1528(3) 0.7731(3) 0.2570(2) 0.0285(8) Uani 1 1 d . . . . .
H39 H -0.206275 0.734999 0.216422 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4787(4) 0.6234(2) 0.5778(2) 0.0274(8) Uani 1 1 d . . . . .
H40A H 0.498450 0.582962 0.543961 0.033 Uiso 1 1 calc R U . . .
H40B H 0.380640 0.612952 0.570135 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5332(4) 0.6149(2) 0.6588(2) 0.0265(8) Uani 1 1 d . . . . .
H41A H 0.504038 0.559066 0.668053 0.032 Uiso 1 1 calc R U . . .
H41B H 0.631731 0.630931 0.668971 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5282(4) 0.6531(3) 0.7850(2) 0.0289(9) Uani 1 1 d . . . . .
H42A H 0.626578 0.670117 0.799342 0.035 Uiso 1 1 calc R U . . .
H42B H 0.498607 0.596636 0.792017 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4696(4) 0.7012(2) 0.8342(2) 0.0275(8) Uani 1 1 d . . . . .
H43A H 0.371274 0.685555 0.818566 0.033 Uiso 1 1 calc R U . . .
H43B H 0.493617 0.691855 0.887898 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4710(4) 0.8303(2) 0.8757(2) 0.0236(8) Uani 1 1 d . . . . .
H44A H 0.489926 0.817175 0.928398 0.028 Uiso 1 1 calc R U . . .
H44B H 0.373354 0.820547 0.859074 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5384(4) 0.9158(2) 0.8727(2) 0.0239(8) Uani 1 1 d . . . . .
H45A H 0.513083 0.948864 0.911297 0.029 Uiso 1 1 calc R U . . .
H45B H 0.636045 0.923838 0.886212 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6693(5) 0.7096(3) 0.5446(3) 0.0354(10) Uani 1 1 d . . . . .
H46A H 0.666046 0.682033 0.494285 0.043 Uiso 1 1 calc R U . . .
H46B H 0.715384 0.683293 0.583711 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7495(5) 0.7939(3) 0.5494(3) 0.0386(11) Uani 1 1 d . . . . .
H47A H 0.837429 0.795426 0.536887 0.046 Uiso 1 1 calc R U . . .
H47B H 0.702617 0.822091 0.512629 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8467(5) 0.9093(3) 0.6336(3) 0.0391(11) Uani 1 1 d . . . . .
H48A H 0.805840 0.939465 0.596139 0.047 Uiso 1 1 calc R U . . .
H48B H 0.935963 0.909396 0.623896 0.047 Uiso 1 1 calc R U . . .
C49 C 0.8601(4) 0.9477(3) 0.7124(3) 0.0345(10) Uani 1 1 d . . . . .
H49A H 0.898742 0.916968 0.750100 0.041 Uiso 1 1 calc R U . . .
H49B H 0.919966 1.001713 0.719341 0.041 Uiso 1 1 calc R U . . .
C50 C 0.7410(4) 1.0059(2) 0.7875(2) 0.0236(8) Uani 1 1 d . . . . .
H50A H 0.801077 1.057548 0.783110 0.028 Uiso 1 1 calc R U . . .
H50B H 0.778209 0.986687 0.834810 0.028 Uiso 1 1 calc R U . . .
C51 C 0.6038(4) 1.0154(2) 0.7905(2) 0.0215(7) Uani 1 1 d . . . . .
H51A H 0.611819 1.055050 0.833976 0.026 Uiso 1 1 calc R U . . .
H51B H 0.570053 1.036546 0.743611 0.026 Uiso 1 1 calc R U . . .
C52 C 0.4503(5) 0.7145(3) 0.4856(2) 0.0350(10) Uani 1 1 d . . . . .
H52A H 0.438603 0.669537 0.446516 0.042 Uiso 1 1 calc R U . . .
H52B H 0.499597 0.762514 0.467293 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3153(5) 0.7237(3) 0.4915(2) 0.0356(10) Uani 1 1 d . . . . .
H53A H 0.267381 0.731326 0.441234 0.043 Uiso 1 1 calc R U . . .
H53B H 0.262716 0.675472 0.507958 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2076(4) 0.8114(3) 0.5426(2) 0.0312(9) Uani 1 1 d . . . . .
H54A H 0.145835 0.771783 0.564673 0.037 Uiso 1 1 calc R U . . .
H54B H 0.165301 0.812577 0.489094 0.037 Uiso 1 1 calc R U . . .
C55 C 0.2345(4) 0.8910(3) 0.5865(2) 0.0284(9) Uani 1 1 d . . . . .
H55A H 0.299010 0.930151 0.565532 0.034 Uiso 1 1 calc R U . . .
H55B H 0.150974 0.907754 0.581791 0.034 Uiso 1 1 calc R U . . .
C56 C 0.3107(4) 0.9630(3) 0.7076(2) 0.0272(8) Uani 1 1 d . . . . .
H56A H 0.225766 0.977732 0.705627 0.033 Uiso 1 1 calc R U . . .
H56B H 0.371514 1.003917 0.686357 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3723(4) 0.9575(3) 0.7890(2) 0.0258(8) Uani 1 1 d . . . . .
H57A H 0.379909 1.007547 0.820270 0.031 Uiso 1 1 calc R U . . .
H57B H 0.312135 0.914632 0.808464 0.031 Uiso 1 1 calc R U . . .
O1_1 O 0.1490(6) 0.7356(4) 0.8026(4) 0.060(2) Uani 0.680(11) 1 d D U P A 1
C1_1 C 0.0490(10) 0.7738(6) 0.8128(6) 0.057(3) Uani 0.680(11) 1 d D U P A 1
H1A_1 H 0.070616 0.827846 0.797952 0.068 Uiso 0.680(11) 1 calc R U P A 1
H1AB_1 H 0.039101 0.776853 0.866478 0.068 Uiso 0.680(11) 1 calc R U P A 1
C2_1 C -0.0769(9) 0.7226(7) 0.7613(7) 0.063(3) Uani 0.680(11) 1 d D U P A 1
H2A_1 H -0.144078 0.752504 0.747916 0.076 Uiso 0.680(11) 1 calc R U P A 1
H2AB_1 H -0.116388 0.675534 0.784744 0.076 Uiso 0.680(11) 1 calc R U P A 1
C3_1 C -0.0232(11) 0.7000(9) 0.6925(6) 0.076(4) Uani 0.680(11) 1 d D U P A 1
H3A_1 H -0.072236 0.646100 0.668351 0.091 Uiso 0.680(11) 1 calc R U P A 1
H3AB_1 H -0.029969 0.737577 0.654479 0.091 Uiso 0.680(11) 1 calc R U P A 1
C4_1 C 0.1190(8) 0.7041(6) 0.7246(5) 0.052(2) Uani 0.680(11) 1 d D U P A 1
H4A_1 H 0.133664 0.650723 0.719748 0.063 Uiso 0.680(11) 1 calc R U P A 1
H4AB_1 H 0.177862 0.738276 0.696384 0.063 Uiso 0.680(11) 1 calc R U P A 1
O1_2 O 0.476(3) 0.4411(11) 1.0529(11) 0.144(6) Uani 0.5 1 d D U P B -1
C1_2 C 0.570(2) 0.5160(16) 1.0678(8) 0.105(6) Uani 0.5 1 d D U P B -1
H1A_2 H 0.659083 0.510327 1.090030 0.126 Uiso 0.5 1 calc R U P B -1
H1AB_2 H 0.543839 0.550756 1.104538 0.126 Uiso 0.5 1 calc R U P B -1
C2_2 C 0.5730(16) 0.5518(9) 0.9937(7) 0.066(4) Uani 0.5 1 d D U P B -1
H2A_2 H 0.586862 0.609760 1.001607 0.079 Uiso 0.5 1 calc R U P B -1
H2AB_2 H 0.643611 0.539826 0.969232 0.079 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.4373(17) 0.5118(8) 0.9477(8) 0.061(4) Uani 0.5 1 d D U P B -1
H3A_2 H 0.436272 0.508946 0.892478 0.073 Uiso 0.5 1 calc R U P B -1
H3AB_2 H 0.369929 0.538616 0.959252 0.073 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.415(2) 0.4296(9) 0.9748(14) 0.106(5) Uani 0.5 1 d D U P B -1
H4A_2 H 0.318104 0.404206 0.967986 0.127 Uiso 0.5 1 calc R U P B -1
H4AB_2 H 0.454762 0.395551 0.945604 0.127 Uiso 0.5 1 calc R U P B -1
O1_3 O -0.1250(10) 0.6746(7) 0.7340(7) 0.056(4) Uani 0.320(11) 1 d D U P A 2
C1_3 C -0.0946(14) 0.7456(9) 0.7823(9) 0.038(4) Uani 0.320(11) 1 d D U P A 2
H1C_3 H -0.105969 0.734031 0.834120 0.046 Uiso 0.320(11) 1 calc R U P A 2
H1D_3 H -0.156242 0.777473 0.763578 0.046 Uiso 0.320(11) 1 calc R U P A 2
C2_3 C 0.0469(16) 0.7914(9) 0.7849(13) 0.050(5) Uani 0.320(11) 1 d D U P A 2
H2C_3 H 0.093276 0.814188 0.837414 0.060 Uiso 0.320(11) 1 calc R U P A 2
H2D_3 H 0.050604 0.834156 0.751829 0.060 Uiso 0.320(11) 1 calc R U P A 2
C3_3 C 0.1060(13) 0.7282(10) 0.7552(12) 0.043(4) Uani 0.320(11) 1 d D U P A 2
H3C_3 H 0.139666 0.699544 0.796533 0.052 Uiso 0.320(11) 1 calc R U P A 2
H3D_3 H 0.179037 0.750780 0.729164 0.052 Uiso 0.320(11) 1 calc R U P A 2
C4_3 C -0.0134(15) 0.6753(10) 0.6999(10) 0.040(4) Uani 0.320(11) 1 d D U P A 2
H4C_3 H -0.024792 0.696404 0.650305 0.048 Uiso 0.320(11) 1 calc R U P A 2
H4D_3 H -0.002287 0.621321 0.691835 0.048 Uiso 0.320(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'
K K 0.2009 0.2494 '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
N3 Zn1 N4 86.10(11) . . ?
N3 Zn1 N1 120.71(12) . . ?
N4 Zn1 N1 116.09(14) . . ?
N3 Zn1 N2 125.53(12) . . ?
N4 Zn1 N2 117.09(14) . . ?
N1 Zn1 N2 93.66(12) . . ?
O4 K1 O5 128.87(9) . . ?
O4 K1 O2 93.24(9) . . ?
O5 K1 O2 134.22(9) . . ?
O4 K1 O1 129.90(9) . . ?
O5 K1 O1 96.05(9) . . ?
O2 K1 O1 58.94(8) . . ?
O4 K1 O6 104.63(8) . . ?
O5 K1 O6 59.67(8) . . ?
O2 K1 O6 96.80(8) . . ?
O1 K1 O6 118.36(8) . . ?
O4 K1 O3 59.28(8) . . ?
O5 K1 O3 103.42(9) . . ?
O2 K1 O3 114.82(9) . . ?
O1 K1 O3 93.33(9) . . ?
O6 K1 O3 144.15(8) . . ?
O4 K1 N6 62.02(8) . . ?
O5 K1 N6 118.94(9) . . ?
O2 K1 N6 60.97(8) . . ?
O1 K1 N6 118.99(8) . . ?
O6 K1 N6 59.84(8) . . ?
O3 K1 N6 120.75(9) . . ?
O4 K1 N5 117.96(9) . . ?
O5 K1 N5 61.31(9) . . ?
O2 K1 N5 118.78(9) . . ?
O1 K1 N5 60.78(8) . . ?
O6 K1 N5 120.39(9) . . ?
O3 K1 N5 59.19(9) . . ?
N6 K1 N5 179.71(9) . . ?
C42 O1 C41 110.5(3) . . ?
C42 O1 K1 115.5(2) . . ?
C41 O1 K1 116.0(2) . . ?
C43 O2 C44 110.9(3) . . ?
C43 O2 K1 116.8(2) . . ?
C44 O2 K1 116.2(2) . . ?
C48 O3 C47 110.8(3) . . ?
C48 O3 K1 111.4(2) . . ?
C47 O3 K1 114.5(3) . . ?
C49 O4 C50 111.3(3) . . ?
C49 O4 K1 120.6(2) . . ?
C50 O4 K1 121.7(2) . . ?
C54 O5 C53 111.7(3) . . ?
C54 O5 K1 120.4(2) . . ?
C53 O5 K1 121.5(2) . . ?
C55 O6 C56 110.7(3) . . ?
C55 O6 K1 109.9(2) . . ?
C56 O6 K1 114.7(2) . . ?
C1 N1 C6 118.2(3) . . ?
C1 N1 Zn1 121.4(3) . . ?
C6 N1 Zn1 120.2(2) . . ?
C3 N2 C18 118.9(3) . . ?
C3 N2 Zn1 121.3(3) . . ?
C18 N2 Zn1 119.7(2) . . ?
C30 N3 C34 117.0(3) . . ?
C30 N3 Zn1 132.6(2) . . ?
C34 N3 Zn1 110.1(2) . . ?
C39 N4 C35 117.6(3) . . ?
C39 N4 Zn1 131.8(2) . . ?
C35 N4 Zn1 110.5(2) . . ?
C52 N5 C40 111.3(3) . . ?
C52 N5 C46 109.5(4) . . ?
C40 N5 C46 110.3(3) . . ?
C52 N5 K1 105.9(2) . . ?
C40 N5 K1 107.6(2) . . ?
C46 N5 K1 112.1(2) . . ?
C57 N6 C45 109.4(3) . . ?
C57 N6 C51 109.6(3) . . ?
C45 N6 C51 110.6(3) . . ?
C57 N6 K1 112.4(2) . . ?
C45 N6 K1 109.4(2) . . ?
C51 N6 K1 105.3(2) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 C4 120.1(3) . . ?
C2 C1 C4 116.2(3) . . ?
C1 C2 C3 129.1(3) . . ?
N2 C3 C2 124.4(3) . . ?
N2 C3 C5 120.1(4) . . ?
C2 C3 C5 115.5(3) . . ?
C11 C6 C7 120.9(4) . . ?
C11 C6 N1 121.2(4) . . ?
C7 C6 N1 117.9(3) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C12 121.4(4) . . ?
C6 C7 C12 120.4(3) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 C10 119.5(4) . . ?
C9 C10 C11 121.7(4) . . ?
C10 C11 C6 118.1(4) . . ?
C10 C11 C15 119.6(4) . . ?
C6 C11 C15 122.2(4) . . ?
C7 C12 C14 113.5(3) . . ?
C7 C12 C13 111.1(4) . . ?
C14 C12 C13 110.1(4) . . ?
C11 C15 C16 112.1(4) . . ?
C11 C15 C17 110.2(4) . . ?
C16 C15 C17 110.4(4) . . ?
C23 C18 C19 120.3(4) . . ?
C23 C18 N2 121.8(3) . . ?
C19 C18 N2 117.8(3) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C24 121.6(4) . . ?
C18 C19 C24 120.2(3) . . ?
C21 C20 C19 121.5(4) . . ?
C22 C21 C20 119.4(4) . . ?
C21 C22 C23 121.9(4) . . ?
C22 C23 C18 118.5(4) . . ?
C22 C23 C27 119.7(4) . . ?
C18 C23 C27 121.8(4) . . ?
C19 C24 C26 111.5(4) . . ?
C19 C24 C25 113.9(4) . . ?
C26 C24 C25 110.3(4) . . ?
C29 C27 C23 110.6(4) . . ?
C29 C27 C28 110.1(4) . . ?
C23 C27 C28 111.3(4) . . ?
C31 C30 N3 126.1(3) . . ?
C30 C31 C32 118.0(3) . . ?
C33 C32 C31 118.7(3) . . ?
C32 C33 C34 122.5(3) . . ?
C35 C34 N3 117.1(3) . . ?
C35 C34 C33 125.4(3) . . ?
N3 C34 C33 117.5(3) . . ?
C34 C35 N4 116.1(3) . . ?
C34 C35 C36 126.2(3) . . ?
N4 C35 C36 117.7(3) . . ?
C37 C36 C35 121.4(3) . . ?
C36 C37 C38 119.9(3) . . ?
C39 C38 C37 117.3(3) . . ?
C38 C39 N4 126.1(3) . . ?
N5 C40 C41 113.8(3) . . ?
O1 C41 C40 108.9(3) . . ?
O1 C42 C43 108.9(3) . . ?
O2 C43 C42 109.0(3) . . ?
O2 C44 C45 109.1(3) . . ?
N6 C45 C44 113.5(3) . . ?
N5 C46 C47 114.0(4) . . ?
O3 C47 C46 108.4(4) . . ?
O3 C48 C49 109.9(4) . . ?
O4 C49 C48 108.7(4) . . ?
O4 C50 C51 109.1(3) . . ?
N6 C51 C50 115.5(3) . . ?
N5 C52 C53 116.2(4) . . ?
O5 C53 C52 109.3(4) . . ?
O5 C54 C55 109.1(3) . . ?
O6 C55 C54 109.7(3) . . ?
O6 C56 C57 108.7(3) . . ?
N6 C57 C56 113.7(3) . . ?
C1_1 O1_1 C4_1 106.5(7) . . ?
O1_1 C1_1 C2_1 104.5(7) . . ?
C1_1 C2_1 C3_1 101.0(7) . . ?
C4_1 C3_1 C2_1 103.9(7) . . ?
O1_1 C4_1 C3_1 108.5(7) . . ?
C1_2 O1_2 C4_2 107.9(10) . . ?
O1_2 C1_2 C2_2 108.7(9) . . ?
C3_2 C2_2 C1_2 101.9(9) . . ?
C2_2 C3_2 C4_2 101.1(9) . . ?
O1_2 C4_2 C3_2 106.5(10) . . ?
C1_3 O1_3 C4_3 107.5(9) . . ?
O1_3 C1_3 C2_3 109.7(9) . . ?
C1_3 C2_3 C3_3 102.0(8) . . ?
C2_3 C3_3 C4_3 101.5(9) . . ?
O1_3 C4_3 C3_3 105.7(10) . . ?
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 N3 1.953(3) . ?
Zn1 N4 1.958(3) . ?
Zn1 N1 2.019(3) . ?
Zn1 N2 2.022(3) . ?
K1 O4 2.728(3) . ?
K1 O5 2.737(3) . ?
K1 O2 2.835(3) . ?
K1 O1 2.847(3) . ?
K1 O6 2.920(3) . ?
K1 O3 2.927(3) . ?
K1 N6 2.967(3) . ?
K1 N5 3.013(3) . ?
O1 C42 1.420(5) . ?
O1 C41 1.428(5) . ?
O2 C43 1.415(5) . ?
O2 C44 1.424(5) . ?
O3 C48 1.414(5) . ?
O3 C47 1.429(5) . ?
O4 C49 1.420(5) . ?
O4 C50 1.428(5) . ?
O5 C54 1.423(5) . ?
O5 C53 1.431(5) . ?
O6 C55 1.419(5) . ?
O6 C56 1.432(5) . ?
N1 C1 1.327(5) . ?
N1 C6 1.434(5) . ?
N2 C3 1.323(5) . ?
N2 C18 1.426(5) . ?
N3 C30 1.363(4) . ?
N3 C34 1.439(4) . ?
N4 C39 1.362(4) . ?
N4 C35 1.436(4) . ?
N5 C52 1.463(6) . ?
N5 C40 1.464(5) . ?
N5 C46 1.467(6) . ?
N6 C57 1.465(5) . ?
N6 C45 1.469(5) . ?
N6 C51 1.479(5) . ?
C1 C2 1.405(6) . ?
C1 C4 1.520(6) . ?
C2 C3 1.410(6) . ?
C3 C5 1.512(5) . ?
C6 C11 1.406(6) . ?
C6 C7 1.412(6) . ?
C7 C8 1.397(6) . ?
C7 C12 1.515(6) . ?
C8 C9 1.376(7) . ?
C9 C10 1.385(7) . ?
C10 C11 1.394(6) . ?
C11 C15 1.519(6) . ?
C12 C14 1.533(6) . ?
C12 C13 1.537(6) . ?
C15 C16 1.526(6) . ?
C15 C17 1.526(7) . ?
C18 C23 1.404(6) . ?
C18 C19 1.414(5) . ?
C19 C20 1.398(5) . ?
C19 C24 1.519(6) . ?
C20 C21 1.377(6) . ?
C21 C22 1.376(6) . ?
C22 C23 1.390(6) . ?
C23 C27 1.525(6) . ?
C24 C26 1.528(6) . ?
C24 C25 1.531(6) . ?
C27 C29 1.522(7) . ?
C27 C28 1.543(6) . ?
C30 C31 1.356(5) . ?
C31 C32 1.443(5) . ?
C32 C33 1.350(5) . ?
C33 C34 1.447(4) . ?
C34 C35 1.383(5) . ?
C35 C36 1.442(5) . ?
C36 C37 1.353(5) . ?
C37 C38 1.446(5) . ?
C38 C39 1.348(5) . ?
C40 C41 1.501(6) . ?
C42 C43 1.496(6) . ?
C44 C45 1.509(6) . ?
C46 C47 1.505(6) . ?
C48 C49 1.498(7) . ?
C50 C51 1.511(6) . ?
C52 C53 1.498(7) . ?
C54 C55 1.497(6) . ?
C56 C57 1.512(5) . ?
O1_1 C1_1 1.418(11) . ?
O1_1 C4_1 1.424(10) . ?
C1_1 C2_1 1.516(11) . ?
C2_1 C3_1 1.520(12) . ?
C3_1 C4_1 1.493(10) . ?
O1_2 C1_2 1.415(14) . ?
O1_2 C4_2 1.417(13) . ?
C1_2 C2_2 1.518(12) . ?
C2_2 C3_2 1.496(13) . ?
C3_2 C4_2 1.535(12) . ?
O1_3 C1_3 1.405(13) . ?
O1_3 C4_3 1.424(14) . ?
C1_3 C2_3 1.508(12) . ?
C2_3 C3_3 1.514(13) . ?
C3_3 C4_3 1.516(12) . ?
