#------------------------------------------------------------------------------
#$Date: 2021-11-30 01:01:05 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129329.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_7129329
loop_
_publ_author_name
'Li, Bin'
'Huse, Kevin'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis and reactivity of heteroleptic zinc(i) complexes toward
 heteroallenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05617D
_journal_year                    2021
_chemical_formula_sum            'C58 H75 N5 O2 Zn2'
_chemical_formula_weight         1004.97
_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
_audit_update_record
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.3992(10)
_cell_angle_beta                 106.8997(10)
_cell_angle_gamma                108.9096(11)
_cell_formula_units_Z            2
_cell_length_a                   12.6879(3)
_cell_length_b                   14.0466(4)
_cell_length_c                   18.0390(4)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.00
_cell_measurement_theta_min      2.72
_cell_volume                     2735.36(12)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_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(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            166330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.325
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11860
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0260
_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)+(0.0301P)²+1.4997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10619
_reflns_number_total             11860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05617d2.cif
_cod_data_source_block           lb_254m
_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_database_code               7129329
_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   0.751
_shelx_estimated_absorpt_t_max   0.908
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 0.60198(2) 0.79263(2) 0.26450(2) 0.01691(5) Uani 1 1 d . . . . .
Zn2 Zn 0.61041(2) 0.46730(2) 0.21598(2) 0.01804(5) Uani 1 1 d . . . . .
O1 O 0.58795(8) 0.60509(7) 0.22428(5) 0.01803(17) Uani 1 1 d . . . . .
O2 O 0.71221(8) 0.58539(7) 0.32904(5) 0.02098(18) Uani 1 1 d . . . . .
N1 N 0.45258(9) 0.81086(9) 0.24352(6) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.66408(10) 0.87359(8) 0.20000(6) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.68845(10) 0.40868(9) 0.15153(7) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.49570(10) 0.33460(9) 0.21541(7) 0.0207(2) Uani 1 1 d . . . . .
N5 N 0.68796(10) 0.74508(9) 0.34270(6) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.40838(11) 0.83995(10) 0.17997(8) 0.0188(2) Uani 1 1 d . . . . .
C2 C 0.47088(12) 0.87330(10) 0.13085(8) 0.0194(2) Uani 1 1 d . . . . .
H2 H 0.424872 0.882180 0.082970 0.023 Uiso 1 1 calc R U . . .
C3 C 0.59179(12) 0.89523(10) 0.14288(8) 0.0187(2) Uani 1 1 d . . . . .
C4 C 0.28314(12) 0.83778(12) 0.15750(9) 0.0262(3) Uani 1 1 d . . . . .
H4A H 0.252242 0.835946 0.100472 0.039 Uiso 1 1 calc R U . . .
H4B H 0.286640 0.902029 0.194521 0.039 Uiso 1 1 calc R U . . .
H4C H 0.229244 0.773949 0.162936 0.039 Uiso 1 1 calc R U . . .
C5 C 0.64045(13) 0.94570(12) 0.08702(9) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.678191 0.904061 0.062520 0.038 Uiso 1 1 calc R U . . .
H5B H 0.700763 1.019198 0.119134 0.038 Uiso 1 1 calc R U . . .
H5C H 0.573939 0.946574 0.043185 0.038 Uiso 1 1 calc R U . . .
C6 C 0.39327(11) 0.79921(11) 0.30000(8) 0.0192(2) Uani 1 1 d . . . . .
C7 C 0.40618(12) 0.89120(11) 0.35781(8) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.35084(13) 0.87845(12) 0.41373(9) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.357234 0.940196 0.452136 0.033 Uiso 1 1 calc R U . . .
C9 C 0.28671(13) 0.77798(13) 0.41473(9) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.27931(13) 0.68881(12) 0.35872(9) 0.0285(3) Uani 1 1 d . . . . .
H10 H 0.238060 0.619883 0.360175 0.034 Uiso 1 1 calc R U . . .
C11 C 0.33050(12) 0.69706(11) 0.30025(8) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.47896(14) 1.00151(11) 0.36101(9) 0.0270(3) Uani 1 1 d . . . . .
H12A H 0.439908 1.012568 0.310072 0.041 Uiso 1 1 calc R U . . .
H12B H 0.560710 1.008870 0.366772 0.041 Uiso 1 1 calc R U . . .
H12C H 0.483725 1.054995 0.408263 0.041 Uiso 1 1 calc R U . . .
C13 C 0.22648(17) 0.76571(17) 0.47537(11) 0.0483(5) Uani 1 1 d . . . . .
H13A H 0.153614 0.698375 0.450572 0.072 Uiso 1 1 calc R U . . .
H13B H 0.204176 0.825794 0.489257 0.072 Uiso 1 1 calc R U . . .
H13C H 0.282646 0.765000 0.525537 0.072 Uiso 1 1 calc R U . . .
C14 C 0.31541(14) 0.59846(12) 0.23773(10) 0.0322(3) Uani 1 1 d . . . . .
H14A H 0.270581 0.595273 0.182252 0.048 Uiso 1 1 calc R U . . .
H14B H 0.270612 0.534767 0.247985 0.048 Uiso 1 1 calc R U . . .
H14C H 0.395212 0.601057 0.242187 0.048 Uiso 1 1 calc R U . . .
C15 C 0.79187(11) 0.91397(10) 0.21965(8) 0.0181(2) Uani 1 1 d . . . . .
C16 C 0.86665(12) 1.01881(11) 0.27356(8) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.99161(12) 1.05338(11) 0.29827(8) 0.0247(3) Uani 1 1 d . . . . .
H17 H 1.042932 1.124832 0.334135 0.030 Uiso 1 1 calc R U . . .
C18 C 1.04324(12) 0.98613(12) 0.27183(8) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.96660(12) 0.88249(11) 0.21860(8) 0.0221(3) Uani 1 1 d . . . . .
H19 H 1.000778 0.835720 0.200367 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84126(12) 0.84484(10) 0.19106(8) 0.0190(2) Uani 1 1 d . . . . .
C21 C 0.81446(14) 1.09363(11) 0.30549(10) 0.0295(3) Uani 1 1 d . . . . .
H21A H 0.779420 1.118688 0.261771 0.044 Uiso 1 1 calc R U . . .
H21B H 0.878747 1.155115 0.352718 0.044 Uiso 1 1 calc R U . . .
H21C H 0.751394 1.055561 0.322679 0.044 Uiso 1 1 calc R U . . .
C22 C 1.17875(13) 1.02612(14) 0.29833(10) 0.0344(3) Uani 1 1 d . . . . .
H22A H 1.204794 1.066846 0.264273 0.052 Uiso 1 1 calc R U . . .
H22B H 1.200830 0.965028 0.291584 0.052 Uiso 1 1 calc R U . . .
H22C H 1.218555 1.072420 0.356332 0.052 Uiso 1 1 calc R U . . .
C23 C 0.75951(13) 0.73351(11) 0.13148(9) 0.0235(3) Uani 1 1 d . . . . .
H23A H 0.703623 0.737050 0.082622 0.035 Uiso 1 1 calc R U . . .
H23B H 0.713301 0.692732 0.157878 0.035 Uiso 1 1 calc R U . . .
H23C H 0.808266 0.698104 0.115064 0.035 Uiso 1 1 calc R U . . .
C24 C 0.67406(12) 0.30746(11) 0.13883(8) 0.0219(3) Uani 1 1 d . . . . .
C25 C 0.59493(13) 0.23378(11) 0.16088(9) 0.0254(3) Uani 1 1 d . . . . .
H25 H 0.600745 0.166910 0.153478 0.031 Uiso 1 1 calc R U . . .
C26 C 0.50844(13) 0.24415(11) 0.19224(9) 0.0238(3) Uani 1 1 d . . . . .
C27 C 0.74735(13) 0.26706(11) 0.09795(9) 0.0274(3) Uani 1 1 d . . . . .
H27A H 0.726144 0.270917 0.042249 0.041 Uiso 1 1 calc R U . . .
H27B H 0.729588 0.192654 0.094738 0.041 Uiso 1 1 calc R U . . .
H27C H 0.833751 0.311473 0.130381 0.041 Uiso 1 1 calc R U . . .
C28 C 0.42537(15) 0.14429(12) 0.19930(11) 0.0324(3) Uani 1 1 d . . . . .
H28A H 0.343189 0.119987 0.158520 0.049 Uiso 1 1 calc R U . . .
H28B H 0.424868 0.160324 0.254784 0.049 Uiso 1 1 calc R U . . .
H28C H 0.454269 0.087892 0.189163 0.049 Uiso 1 1 calc R U . . .
C29 C 0.76199(11) 0.46931(10) 0.11613(8) 0.0187(2) Uani 1 1 d . . . . .
C30 C 0.70903(12) 0.46186(10) 0.03419(8) 0.0198(2) Uani 1 1 d . . . . .
C31 C 0.78277(13) 0.51537(10) -0.00110(8) 0.0224(3) Uani 1 1 d . . . . .
H31 H 0.747713 0.510274 -0.056847 0.027 Uiso 1 1 calc R U . . .
C32 C 0.90637(13) 0.57607(11) 0.04308(9) 0.0233(3) Uani 1 1 d . . . . .
C33 C 0.95526(12) 0.58605(11) 0.12564(9) 0.0232(3) Uani 1 1 d . . . . .
H33 H 1.039084 0.628998 0.156900 0.028 Uiso 1 1 calc R U . . .
C34 C 0.88476(12) 0.53487(11) 0.16371(8) 0.0213(3) Uani 1 1 d . . . . .
C35 C 0.57532(12) 0.39702(11) -0.01515(9) 0.0258(3) Uani 1 1 d . . . . .
H35A H 0.553344 0.406267 -0.069063 0.039 Uiso 1 1 calc R U . . .
H35B H 0.529935 0.421440 0.014354 0.039 Uiso 1 1 calc R U . . .
H35C H 0.555757 0.321199 -0.022832 0.039 Uiso 1 1 calc R U . . .
C36 C 0.98454(14) 0.63195(12) 0.00279(10) 0.0313(3) Uani 1 1 d . . . . .
H36A H 0.940205 0.602967 -0.057153 0.047 Uiso 1 1 calc R U . . .
H36B H 1.058862 0.620219 0.016771 0.047 Uiso 1 1 calc R U . . .
H36C H 1.005195 0.708886 0.022660 0.047 Uiso 1 1 calc R U . . .
C37 C 0.93869(13) 0.54923(13) 0.25380(9) 0.0301(3) Uani 1 1 d . . . . .
H37A H 0.930236 0.479706 0.259727 0.045 Uiso 1 1 calc R U . . .
H37B H 0.896273 0.579272 0.282940 0.045 Uiso 1 1 calc R U . . .
H37C H 1.024608 0.598060 0.277283 0.045 Uiso 1 1 calc R U . . .
C38 C 0.39465(12) 0.33236(10) 0.23686(9) 0.0218(3) Uani 1 1 d . . . . .
C39 C 0.28222(13) 0.30170(11) 0.17366(9) 0.0253(3) Uani 1 1 d . . . . .
C40 C 0.18572(14) 0.30273(12) 0.19529(10) 0.0311(3) Uani 1 1 d . . . . .
H40 H 0.108839 0.281036 0.152917 0.037 Uiso 1 1 calc R U . . .
C41 C 0.19852(15) 0.33448(12) 0.27686(11) 0.0340(3) Uani 1 1 d . . . . .
C42 C 0.31059(16) 0.36448(13) 0.33804(10) 0.0340(3) Uani 1 1 d . . . . .
H42 H 0.320020 0.386092 0.394068 0.041 Uiso 1 1 calc R U . . .
C43 C 0.41020(14) 0.36394(12) 0.31986(9) 0.0279(3) Uani 1 1 d . . . . .
C44 C 0.26642(14) 0.26905(13) 0.08457(9) 0.0325(3) Uani 1 1 d . . . . .
H44A H 0.184053 0.255152 0.049530 0.049 Uiso 1 1 calc R U . . .
H44B H 0.280167 0.204002 0.070217 0.049 Uiso 1 1 calc R U . . .
H44C H 0.324753 0.326776 0.076000 0.049 Uiso 1 1 calc R U . . .
C45 C 0.09318(18) 0.33934(16) 0.29835(15) 0.0512(5) Uani 1 1 d . . . . .
H45A H 0.080574 0.402240 0.290302 0.077 Uiso 1 1 calc R U . . .
H45B H 0.110791 0.344514 0.356047 0.077 Uiso 1 1 calc R U . . .
H45C H 0.019977 0.274419 0.262605 0.077 Uiso 1 1 calc R U . . .
C46 C 0.53060(16) 0.39469(15) 0.38750(10) 0.0388(4) Uani 1 1 d . . . . .
H46A H 0.554449 0.334694 0.379852 0.058 Uiso 1 1 calc R U . . .
H46B H 0.523914 0.412231 0.441057 0.058 Uiso 1 1 calc R U . . .
H46C H 0.591744 0.457146 0.385562 0.058 Uiso 1 1 calc R U . . .
C47 C 0.66604(11) 0.64595(10) 0.30188(7) 0.0169(2) Uani 1 1 d . . . . .
C48 C 0.77178(13) 0.80141(11) 0.42991(8) 0.0233(3) Uani 1 1 d . . . . .
C49 C 0.90101(13) 0.81763(13) 0.43979(10) 0.0341(3) Uani 1 1 d . . . . .
H49A H 0.904444 0.747781 0.424033 0.051 Uiso 1 1 calc R U . . .
H49B H 0.956126 0.858859 0.497384 0.051 Uiso 1 1 calc R U . . .
H49C H 0.925218 0.856630 0.404298 0.051 Uiso 1 1 calc R U . . .
C50 C 0.72994(15) 0.73952(12) 0.48377(9) 0.0325(3) Uani 1 1 d . . . . .
H50A H 0.646465 0.728767 0.475342 0.049 Uiso 1 1 calc R U . . .
H50B H 0.782678 0.780355 0.541865 0.049 Uiso 1 1 calc R U . . .
H50C H 0.733890 0.669834 0.468575 0.049 Uiso 1 1 calc R U . . .
C51 C 0.76681(16) 0.91072(12) 0.45439(9) 0.0336(3) Uani 1 1 d . . . . .
H51A H 0.791827 0.949780 0.419142 0.050 Uiso 1 1 calc R U . . .
H51B H 0.821440 0.951750 0.512103 0.050 Uiso 1 1 calc R U . . .
H51C H 0.683978 0.900581 0.447590 0.050 Uiso 1 1 calc R U . . .
C1_1 C 0.0816(5) 0.5567(4) 0.5628(3) 0.0206(9) Uani 0.5 1 d D . P A -2
C2_1 C -0.0115(5) 0.5790(4) 0.5155(4) 0.0270(12) Uani 0.5 1 d D . P A -2
H2_1 H -0.012628 0.647078 0.534173 0.032 Uiso 0.5 1 calc R U P A -2
C3_1 C -0.1000(6) 0.5041(5) 0.4432(4) 0.0282(12) Uani 0.5 1 d D . P A -2
H3_1 H -0.161659 0.520950 0.412295 0.034 Uiso 0.5 1 calc R U P A -2
C4_1 C -0.1014(5) 0.4043(5) 0.4142(3) 0.0285(11) Uani 0.5 1 d D . P A -2
H4_1 H -0.163106 0.352418 0.363795 0.034 Uiso 0.5 1 calc R U P A -2
C5_1 C -0.0101(6) 0.3817(4) 0.4606(4) 0.0274(11) Uani 0.5 1 d D . P A -2
H5_1 H -0.009819 0.313346 0.441495 0.033 Uiso 0.5 1 calc R U P A -2
C6_1 C 0.0801(6) 0.4567(5) 0.5339(4) 0.0232(11) Uani 0.5 1 d D . P A -2
H6_1 H 0.141441 0.439287 0.564694 0.028 Uiso 0.5 1 calc R U P A -2
C7_1 C 0.1800(3) 0.6397(2) 0.64213(19) 0.0286(6) Uani 0.5 1 d . . P A -2
H7A_1 H 0.226355 0.701551 0.630679 0.043 Uiso 0.5 1 calc R U P A -2
H7B_1 H 0.234040 0.608925 0.667557 0.043 Uiso 0.5 1 calc R U P A -2
H7C_1 H 0.143761 0.662478 0.679812 0.043 Uiso 0.5 1 calc R U P A -2
C1_2 C -0.0528(3) 0.0400(3) 0.0135(2) 0.0215(6) Uani 0.5 1 d D . P B -1
C2_2 C 0.0043(4) 0.0042(3) 0.0721(2) 0.0245(8) Uani 0.5 1 d D . P B -1
H2_2 H -0.006904 0.014547 0.122540 0.029 Uiso 0.5 1 calc R U P B -1
C3_2 C 0.0772(4) -0.0462(3) 0.0584(2) 0.0301(8) Uani 0.5 1 d D . P B -1
H3_2 H 0.115476 -0.070565 0.099229 0.036 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.0945(4) -0.0614(3) -0.0148(2) 0.0283(7) Uani 0.5 1 d D . P B -1
H4_2 H 0.144895 -0.095884 -0.024238 0.034 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.0383(4) -0.0263(3) -0.0741(2) 0.0287(7) Uani 0.5 1 d D . P B -1
H5_2 H 0.050147 -0.036434 -0.124425 0.034 Uiso 0.5 1 calc R U P B -1
C6_2 C -0.0352(4) 0.0238(3) -0.0600(2) 0.0243(8) Uani 0.5 1 d D . P B -1
H6_2 H -0.074258 0.047427 -0.101070 0.029 Uiso 0.5 1 calc R U P B -1
C7_2 C -0.1317(3) 0.0946(3) 0.0298(2) 0.0281(6) Uani 0.5 1 d . . P B -1
H7A_2 H -0.106082 0.163334 0.020617 0.042 Uiso 0.5 1 calc R U P B -1
H7B_2 H -0.124562 0.106990 0.086918 0.042 Uiso 0.5 1 calc R U P B -1
H7C_2 H -0.216045 0.049235 -0.007682 0.042 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N5 Zn1 N1 133.05(5) . . ?
N5 Zn1 N2 127.26(5) . . ?
N1 Zn1 N2 98.05(4) . . ?
N5 Zn1 C47 29.38(4) . . ?
N1 Zn1 C47 132.68(4) . . ?
N2 Zn1 C47 123.97(4) . . ?
N3 Zn2 N4 99.69(5) . . ?
N3 Zn2 O1 127.00(4) . . ?
N4 Zn2 O1 125.99(4) . . ?
N3 Zn2 O2 120.39(4) . . ?
N4 Zn2 O2 115.79(4) . . ?
O1 Zn2 O2 65.82(3) . . ?
N3 Zn2 C47 131.48(4) . . ?
N4 Zn2 C47 127.14(4) . . ?
O1 Zn2 C47 33.50(4) . . ?
O2 Zn2 C47 32.32(4) . . ?
C47 O1 Zn2 88.76(7) . . ?
C47 O2 Zn2 88.85(7) . . ?
C1 N1 C6 120.00(10) . . ?
C1 N1 Zn1 120.38(9) . . ?
C6 N1 Zn1 119.51(8) . . ?
C3 N2 C15 121.28(11) . . ?
C3 N2 Zn1 121.13(9) . . ?
C15 N2 Zn1 117.50(8) . . ?
C24 N3 C29 117.32(11) . . ?
C24 N3 Zn2 119.35(9) . . ?
C29 N3 Zn2 123.32(8) . . ?
C26 N4 C38 119.10(11) . . ?
C26 N4 Zn2 119.83(9) . . ?
C38 N4 Zn2 121.03(8) . . ?
C47 N5 C48 122.70(10) . . ?
C47 N5 Zn1 105.80(8) . . ?
C48 N5 Zn1 131.34(9) . . ?
N1 C1 C2 124.31(12) . . ?
N1 C1 C4 119.21(11) . . ?
C2 C1 C4 116.48(11) . . ?
C3 C2 C1 128.87(12) . . ?
N2 C3 C2 123.43(12) . . ?
N2 C3 C5 119.13(12) . . ?
C2 C3 C5 117.44(11) . . ?
C11 C6 C7 120.93(12) . . ?
C11 C6 N1 119.72(12) . . ?
C7 C6 N1 119.22(12) . . ?
C8 C7 C6 118.47(13) . . ?
C8 C7 C12 120.13(13) . . ?
C6 C7 C12 121.40(12) . . ?
C9 C8 C7 121.81(14) . . ?
C10 C9 C8 118.28(13) . . ?
C10 C9 C13 120.66(15) . . ?
C8 C9 C13 121.06(15) . . ?
C9 C10 C11 122.14(14) . . ?
C10 C11 C6 118.31(13) . . ?
C10 C11 C14 120.72(13) . . ?
C6 C11 C14 120.94(12) . . ?
C16 C15 C20 120.84(12) . . ?
C16 C15 N2 119.33(11) . . ?
C20 C15 N2 119.54(11) . . ?
C17 C16 C15 118.58(12) . . ?
C17 C16 C21 120.13(12) . . ?
C15 C16 C21 121.29(12) . . ?
C18 C17 C16 121.85(13) . . ?
C19 C18 C17 118.16(12) . . ?
C19 C18 C22 121.01(13) . . ?
C17 C18 C22 120.80(13) . . ?
C18 C19 C20 122.12(12) . . ?
C19 C20 C15 118.43(12) . . ?
C19 C20 C23 121.46(12) . . ?
C15 C20 C23 120.11(12) . . ?
N3 C24 C25 124.67(12) . . ?
N3 C24 C27 118.76(12) . . ?
C25 C24 C27 116.56(12) . . ?
C24 C25 C26 129.70(12) . . ?
N4 C26 C25 124.32(12) . . ?
N4 C26 C28 118.98(12) . . ?
C25 C26 C28 116.70(12) . . ?
C30 C29 C34 120.99(12) . . ?
C30 C29 N3 119.04(11) . . ?
C34 C29 N3 119.97(11) . . ?
C31 C30 C29 118.53(12) . . ?
C31 C30 C35 120.57(12) . . ?
C29 C30 C35 120.90(12) . . ?
C32 C31 C30 121.79(12) . . ?
C31 C32 C33 118.26(12) . . ?
C31 C32 C36 120.64(13) . . ?
C33 C32 C36 121.09(13) . . ?
C32 C33 C34 121.89(12) . . ?
C33 C34 C29 118.34(12) . . ?
C33 C34 C37 121.07(12) . . ?
C29 C34 C37 120.59(12) . . ?
C43 C38 C39 121.06(13) . . ?
C43 C38 N4 120.05(12) . . ?
C39 C38 N4 118.86(12) . . ?
C40 C39 C38 118.35(14) . . ?
C40 C39 C44 120.83(14) . . ?
C38 C39 C44 120.82(13) . . ?
C41 C40 C39 121.94(15) . . ?
C42 C41 C40 118.49(14) . . ?
C42 C41 C45 120.88(16) . . ?
C40 C41 C45 120.60(17) . . ?
C41 C42 C43 121.99(15) . . ?
C42 C43 C38 118.16(14) . . ?
C42 C43 C46 121.00(14) . . ?
C38 C43 C46 120.83(13) . . ?
O2 C47 N5 127.25(11) . . ?
O2 C47 O1 116.56(11) . . ?
N5 C47 O1 116.19(11) . . ?
O2 C47 Zn2 58.83(6) . . ?
N5 C47 Zn2 173.89(9) . . ?
O1 C47 Zn2 57.73(6) . . ?
O2 C47 Zn1 171.22(9) . . ?
N5 C47 Zn1 44.82(6) . . ?
O1 C47 Zn1 71.50(6) . . ?
Zn2 C47 Zn1 129.16(5) . . ?
N5 C48 C49 110.56(11) . . ?
N5 C48 C51 106.14(11) . . ?
C49 C48 C51 109.28(12) . . ?
N5 C48 C50 110.26(11) . . ?
C49 C48 C50 111.10(12) . . ?
C51 C48 C50 109.37(12) . . ?
C6_1 C1_1 C2_1 118.0(5) . . ?
C6_1 C1_1 C7_1 121.0(4) . . ?
C2_1 C1_1 C7_1 121.0(5) . . ?
C3_1 C2_1 C1_1 121.0(4) . . ?
C2_1 C3_1 C4_1 121.1(4) . . ?
C3_1 C4_1 C5_1 118.3(4) . . ?
C6_1 C5_1 C4_1 121.4(4) . . ?
C5_1 C6_1 C1_1 120.3(4) . . ?
C2_2 C1_2 C6_2 118.4(3) . . ?
C2_2 C1_2 C7_2 120.2(3) . . ?
C6_2 C1_2 C7_2 121.4(3) . . ?
C3_2 C2_2 C1_2 121.1(4) . . ?
C2_2 C3_2 C4_2 119.9(4) . . ?
C5_2 C4_2 C3_2 120.0(4) . . ?
C4_2 C5_2 C6_2 119.7(4) . . ?
C5_2 C6_2 C1_2 120.9(4) . . ?
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 N5 1.8996(10) . ?
Zn1 N1 1.9342(11) . ?
Zn1 N2 1.9464(11) . ?
Zn1 C47 2.5931(12) . ?
Zn2 N3 1.9486(11) . ?
Zn2 N4 1.9539(11) . ?
Zn2 O1 2.0267(9) . ?
Zn2 O2 2.0509(9) . ?
Zn2 C47 2.3963(13) . ?
O1 C47 1.3231(15) . ?
O2 C47 1.2814(15) . ?
N1 C1 1.3310(16) . ?
N1 C6 1.4384(16) . ?
N2 C3 1.3271(16) . ?
N2 C15 1.4351(16) . ?
N3 C24 1.3323(17) . ?
N3 C29 1.4382(16) . ?
N4 C26 1.3265(17) . ?
N4 C38 1.4359(17) . ?
N5 C47 1.3221(16) . ?
N5 C48 1.4762(16) . ?
C1 C2 1.4069(18) . ?
C1 C4 1.5097(18) . ?
C2 C3 1.4024(18) . ?
C3 C5 1.5112(17) . ?
C6 C11 1.3990(19) . ?
C6 C7 1.4031(18) . ?
C7 C8 1.3966(19) . ?
C7 C12 1.5034(19) . ?
C8 C9 1.389(2) . ?
C9 C10 1.387(2) . ?
C9 C13 1.514(2) . ?
C10 C11 1.3962(19) . ?
C11 C14 1.503(2) . ?
C15 C16 1.3992(18) . ?
C15 C20 1.4031(17) . ?
C16 C17 1.3947(19) . ?
C16 C21 1.5125(18) . ?
C17 C18 1.392(2) . ?
C18 C19 1.388(2) . ?
C18 C22 1.5104(19) . ?
C19 C20 1.3923(18) . ?
C20 C23 1.5017(18) . ?
C24 C25 1.4045(19) . ?
C24 C27 1.5137(18) . ?
C25 C26 1.4051(19) . ?
C26 C28 1.5137(19) . ?
C29 C30 1.3992(18) . ?
C29 C34 1.4017(18) . ?
C30 C31 1.3935(19) . ?
C30 C35 1.5074(18) . ?
C31 C32 1.392(2) . ?
C32 C33 1.393(2) . ?
C32 C36 1.5124(19) . ?
C33 C34 1.3932(19) . ?
C34 C37 1.5076(19) . ?
C38 C43 1.401(2) . ?
C38 C39 1.402(2) . ?
C39 C40 1.392(2) . ?
C39 C44 1.507(2) . ?
C40 C41 1.387(2) . ?
C41 C42 1.385(2) . ?
C41 C45 1.513(2) . ?
C42 C43 1.397(2) . ?
C43 C46 1.507(2) . ?
C48 C49 1.531(2) . ?
C48 C51 1.5311(19) . ?
C48 C50 1.531(2) . ?
C1_1 C6_1 1.382(5) . ?
C1_1 C2_1 1.410(6) . ?
C1_1 C7_1 1.506(5) . ?
C2_1 C3_1 1.364(6) . ?
C3_1 C4_1 1.379(6) . ?
C4_1 C5_1 1.389(7) . ?
C5_1 C6_1 1.382(5) . ?
C1_2 C2_2 1.383(5) . ?
C1_2 C6_2 1.391(5) . ?
C1_2 C7_2 1.500(5) . ?
C2_2 C3_2 1.378(5) . ?
C3_2 C4_2 1.385(5) . ?
C4_2 C5_2 1.381(5) . ?
C5_2 C6_2 1.385(5) . ?
