#------------------------------------------------------------------------------
#$Date: 2021-11-06 01:12:47 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565127.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_1565127
loop_
_publ_author_name
'He, Weiying'
'Beattie, D. Dawson'
'Zhou, Hao'
'Bowes, Eric G.'
'Schafer, Laurel L.'
'Love, Jennifer'
'Kennepohl, Pierre'
_publ_section_title
;
 Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I)
 complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03578A
_journal_year                    2021
_chemical_formula_sum            'C86 H92 Cl12 N20 O16 Zn2'
_chemical_formula_weight         2217.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc10qqyd
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-26 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3631(11)
_cell_length_b                   33.868(3)
_cell_length_c                   26.769(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.5
_cell_volume                     10083.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
sixteen CHCl3 molecules are present in the unit cell
;
_refine_diff_density_max         3.519
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         17739
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                10997
_reflns_number_total             17739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc03578a2.cif
_cod_data_source_block           24sepc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_original_sg_symbol_H-M      'P 2 1/c'
_cod_database_code               1565127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10298(4) 0.282444(12) -0.742248(16) 0.01708(14) Uani 1 1 d . . .
Zn2 Zn -0.60301(4) -0.034088(12) -0.753817(15) 0.01614(14) Uani 1 1 d . . .
O1 O 0.4599(4) 0.17051(10) -0.69355(13) 0.0531(10) Uani 1 1 d . . .
O2 O 0.5447(3) 0.21179(12) -0.73697(14) 0.0540(10) Uani 1 1 d . . .
O3 O 0.1897(3) 0.33830(8) -0.54186(11) 0.0354(8) Uani 1 1 d . . .
O4 O 0.1598(3) 0.27537(9) -0.53355(10) 0.0323(7) Uani 1 1 d . . .
O5 O -0.3178(3) 0.36403(8) -0.79374(11) 0.0291(7) Uani 1 1 d . . .
O6 O -0.2117(3) 0.41005(8) -0.74810(11) 0.0286(7) Uani 1 1 d . . .
O7 O -0.0205(3) 0.26206(9) -0.95057(11) 0.0372(8) Uani 1 1 d . . .
O8 O 0.1561(3) 0.28700(9) -0.94413(11) 0.0370(8) Uani 1 1 d . . .
O101 O -0.1817(3) -0.11633(8) -0.70970(11) 0.0281(7) Uani 1 1 d . . .
O102 O -0.2911(3) -0.16180(8) -0.75379(11) 0.0300(7) Uani 1 1 d . . .
O103 O -0.7073(3) -0.08941(8) -0.95429(10) 0.0314(7) Uani 1 1 d . . .
O104 O -0.6771(3) -0.02683(8) -0.96410(10) 0.0283(7) Uani 1 1 d . . .
O105 O -1.0392(3) 0.03930(12) -0.75401(14) 0.0557(10) Uani 1 1 d . . .
O106 O -0.9491(4) 0.08074(10) -0.79526(13) 0.0520(10) Uani 1 1 d . . .
O107 O -0.4627(3) -0.01749(9) -0.54642(11) 0.0363(8) Uani 1 1 d . . .
O108 O -0.6397(3) -0.04198(9) -0.54965(11) 0.0339(7) Uani 1 1 d . . .
N1 N 0.1996(3) 0.25592(9) -0.79023(12) 0.0199(7) Uani 1 1 d . . .
N2 N 0.2391(3) 0.26853(9) -0.68020(12) 0.0187(7) Uani 1 1 d . . .
N3 N 0.0272(3) 0.31923(8) -0.69450(11) 0.0166(7) Uani 1 1 d . . .
N4 N 0.0034(3) 0.31210(9) -0.80454(12) 0.0203(7) Uani 1 1 d . . .
N5 N 0.4607(4) 0.20076(12) -0.71813(15) 0.0385(10) Uani 1 1 d . . .
N6 N 0.1697(3) 0.30497(10) -0.55914(12) 0.0258(8) Uani 1 1 d . . .
N7 N -0.2238(3) 0.37706(9) -0.76781(13) 0.0233(8) Uani 1 1 d . . .
N8 N 0.0722(4) 0.27555(10) -0.92609(13) 0.0291(9) Uani 1 1 d . . .
N9 N -0.0155(3) 0.23220(9) -0.73904(12) 0.0190(7) Uani 1 1 d . . .
N10 N -0.2419(3) 0.13597(9) -0.72855(14) 0.0265(8) Uani 1 1 d . . .
N11 N -0.2561(3) 0.11239(9) -0.76600(13) 0.0253(8) Uani 1 1 d . . .
N12 N -0.4833(3) 0.01588(9) -0.75598(11) 0.0173(7) Uani 1 1 d . . .
N101 N -0.5007(3) -0.06492(9) -0.69317(11) 0.0180(7) Uani 1 1 d . . .
N102 N -0.5310(3) -0.06985(8) -0.80351(11) 0.0172(7) Uani 1 1 d . . .
N103 N -0.7414(3) -0.01872(9) -0.81475(11) 0.0180(7) Uani 1 1 d . . .
N104 N -0.6971(3) -0.00806(9) -0.70403(11) 0.0188(7) Uani 1 1 d . . .
N105 N -0.2775(3) -0.12910(9) -0.73436(12) 0.0220(7) Uani 1 1 d . . .
N106 N -0.6838(3) -0.05607(10) -0.93758(12) 0.0230(8) Uani 1 1 d . . .
N107 N -0.9541(4) 0.04984(12) -0.77286(15) 0.0369(10) Uani 1 1 d . . .
N108 N -0.5584(3) -0.03055(10) -0.56957(13) 0.0261(8) Uani 1 1 d . . .
C1 C 0.1618(3) 0.25149(11) -0.84103(15) 0.0195(8) Uani 1 1 d . . .
C2 C 0.2170(4) 0.21684(12) -0.85891(16) 0.0263(9) Uani 1 1 d . . .
C3 C 0.2948(4) 0.20176(11) -0.81770(15) 0.0240(9) Uani 1 1 d . . .
C4 C 0.2863(3) 0.22755(11) -0.77491(15) 0.0193(8) Uani 1 1 d . . .
C5 C 0.3539(4) 0.22653(11) -0.72485(15) 0.0234(9) Uani 1 1 d . . .
C6 C 0.3406(3) 0.24704(10) -0.68127(14) 0.0194(8) Uani 1 1 d . . .
C7 C 0.4230(4) 0.24891(11) -0.63148(15) 0.0235(9) Uani 1 1 d . . .
C8 C 0.3677(4) 0.27143(11) -0.60086(15) 0.0236(9) Uani 1 1 d . . .
C9 C 0.2500(4) 0.28190(10) -0.63119(14) 0.0209(9) Uani 1 1 d . . .
C10 C 0.1535(4) 0.30012(11) -0.61501(14) 0.0229(9) Uani 1 1 d . . .
C11 C 0.0437(4) 0.31386(11) -0.64312(14) 0.0199(9) Uani 1 1 d . . .
C12 C -0.0637(4) 0.32565(11) -0.62480(15) 0.0222(9) Uani 1 1 d . . .
C13 C -0.1429(4) 0.34022(10) -0.66643(15) 0.0203(9) Uani 1 1 d . . .
C14 C -0.0827(3) 0.33702(10) -0.70982(14) 0.0190(8) Uani 1 1 d . . .
C15 C -0.1181(3) 0.35049(11) -0.75910(14) 0.0204(9) Uani 1 1 d . . .
C16 C -0.0712(4) 0.34302(11) -0.80269(14) 0.0210(9) Uani 1 1 d . . .
C17 C -0.0959(4) 0.36428(12) -0.85125(15) 0.0244(9) Uani 1 1 d . . .
C18 C -0.0429(4) 0.34321(12) -0.88394(15) 0.0259(9) Uani 1 1 d . . .
C19 C 0.0189(4) 0.31030(11) -0.85368(14) 0.0222(9) Uani 1 1 d . . .
C20 C 0.0831(4) 0.27901(12) -0.86933(15) 0.0246(9) Uani 1 1 d . . .
C21 C 0.1867(4) 0.19656(13) -0.91030(16) 0.0355(11) Uani 1 1 d . . .
H21A H 0.2555 0.1799 -0.9146 0.043 Uiso 1 1 calc R . .
H21B H 0.1742 0.2168 -0.9375 0.043 Uiso 1 1 calc R . .
C22 C 0.0733(5) 0.17065(13) -0.91637(18) 0.0424(13) Uani 1 1 d . . .
H22A H 0.0586 0.1577 -0.9498 0.064 Uiso 1 1 calc R . .
H22B H 0.0041 0.1872 -0.9137 0.064 Uiso 1 1 calc R . .
H22C H 0.0851 0.1505 -0.8895 0.064 Uiso 1 1 calc R . .
C23 C 0.3642(4) 0.16396(13) -0.81742(19) 0.0443(13) Uani 1 1 d D . .
H23A H 0.3140 0.1435 -0.8354 0.053 Uiso 0.61 1 d PD A 1
H23B H 0.3931 0.1548 -0.7827 0.053 Uiso 0.61 1 d PD B 1
H23C H 0.4450 0.1665 -0.7976 0.053 Uiso 0.39 1 d PD C 2
H23D H 0.3682 0.1557 -0.8512 0.053 Uiso 0.39 1 d PD D 2
C24 C 0.4806(7) 0.1719(2) -0.8438(3) 0.042(2) Uani 0.61 1 d P . .
H24A H 0.4530 0.1823 -0.8784 0.063 Uiso 0.61 1 calc PR . .
H24B H 0.5236 0.1470 -0.8456 0.063 Uiso 0.61 1 calc PR . .
H24C H 0.5347 0.1910 -0.8233 0.063 Uiso 0.61 1 calc PR . .
C24A C 0.2801(16) 0.1309(5) -0.7883(7) 0.078(5) Uiso 0.39 1 d P . .
H24D H 0.2546 0.1440 -0.7597 0.117 Uiso 0.39 1 calc PR . .
H24E H 0.3296 0.1079 -0.7757 0.117 Uiso 0.39 1 calc PR . .
H24F H 0.2091 0.1224 -0.8133 0.117 Uiso 0.39 1 calc PR . .
C25 C 0.5470(4) 0.23216(14) -0.61445(18) 0.0367(11) Uani 1 1 d . . .
H25A H 0.5996 0.2524 -0.5946 0.044 Uiso 1 1 calc R . .
H25B H 0.5802 0.2256 -0.6449 0.044 Uiso 1 1 calc R . .
C26 C 0.5489(6) 0.19456(16) -0.5812(2) 0.0641(18) Uani 1 1 d . . .
H26A H 0.6309 0.1840 -0.5726 0.096 Uiso 1 1 calc R . .
H26B H 0.4951 0.1746 -0.6002 0.096 Uiso 1 1 calc R . .
H26C H 0.5218 0.2013 -0.5497 0.096 Uiso 1 1 calc R . .
C27 C 0.4279(4) 0.28618(12) -0.54865(16) 0.0295(10) Uani 1 1 d . . .
H27A H 0.4916 0.2674 -0.5330 0.035 Uiso 1 1 calc R . .
H27B H 0.3680 0.2875 -0.5266 0.035 Uiso 1 1 calc R . .
C28 C 0.4826(5) 0.32661(14) -0.5515(2) 0.0517(15) Uani 1 1 d . . .
H28A H 0.5176 0.3359 -0.5169 0.078 Uiso 1 1 calc R . .
H28B H 0.4202 0.3451 -0.5678 0.078 Uiso 1 1 calc R . .
H28C H 0.5456 0.3251 -0.5715 0.078 Uiso 1 1 calc R . .
C29 C -0.1314(4) 0.27493(15) -0.56790(18) 0.0417(12) Uani 1 1 d . . .
H29A H -0.1575 0.2717 -0.5355 0.063 Uiso 1 1 calc R . .
H29B H -0.0627 0.2575 -0.5685 0.063 Uiso 1 1 calc R . .
H29C H -0.1976 0.2680 -0.5962 0.063 Uiso 1 1 calc R . .
C30 C -0.0937(4) 0.31865(13) -0.57370(16) 0.0306(10) Uani 1 1 d . . .
H30A H -0.1602 0.3364 -0.5694 0.037 Uiso 1 1 calc R . .
H30B H -0.0228 0.3250 -0.5466 0.037 Uiso 1 1 calc R . .
C31 C -0.2707(4) 0.35107(12) -0.66813(16) 0.0275(10) Uani 1 1 d . . .
H31A H -0.2900 0.3752 -0.6890 0.033 Uiso 1 1 calc R . .
H31B H -0.2807 0.3573 -0.6331 0.033 Uiso 1 1 calc R . .
C32 C -0.3597(4) 0.31869(14) -0.69019(19) 0.0383(11) Uani 1 1 d . . .
H32A H -0.4419 0.3280 -0.6915 0.057 Uiso 1 1 calc R . .
H32B H -0.3446 0.2952 -0.6685 0.057 Uiso 1 1 calc R . .
H32C H -0.3498 0.3121 -0.7247 0.057 Uiso 1 1 calc R . .
C33 C -0.1509(4) 0.40443(13) -0.86202(17) 0.0325(10) Uani 1 1 d . . .
H33A H -0.2270 0.4056 -0.8495 0.039 Uiso 1 1 calc R . .
H33B H -0.1701 0.4089 -0.8994 0.039 Uiso 1 1 calc R . .
C34 C -0.0673(4) 0.43711(13) -0.83665(19) 0.0380(12) Uani 1 1 d . . .
H34A H -0.1025 0.4629 -0.8477 0.057 Uiso 1 1 calc R . .
H34B H 0.0109 0.4346 -0.8465 0.057 Uiso 1 1 calc R . .
H34C H -0.0565 0.4349 -0.7995 0.057 Uiso 1 1 calc R . .
C35 C -0.0394(4) 0.35620(13) -0.93769(15) 0.0320(10) Uani 1 1 d D . .
H35A H -0.1151 0.3684 -0.9532 0.038 Uiso 0.60 1 d PD E 1
H35B H -0.0291 0.3337 -0.9584 0.038 Uiso 0.60 1 d PD F 1
H35C H 0.0323 0.3464 -0.9471 0.038 Uiso 0.40 1 d PD G 2
H35D H -0.0357 0.3847 -0.9387 0.038 Uiso 0.40 1 d PD H 2
C36 C 0.0621(8) 0.3858(2) -0.9396(3) 0.040(2) Uani 0.60 1 d P . .
H36A H 0.1385 0.3752 -0.9206 0.060 Uiso 0.60 1 calc PR . .
H36B H 0.0447 0.4109 -0.9243 0.060 Uiso 0.60 1 calc PR . .
H36C H 0.0679 0.3903 -0.9752 0.060 Uiso 0.60 1 calc PR . .
C36A C -0.1491(11) 0.3422(4) -0.9779(5) 0.044(3) Uiso 0.40 1 d P . .
H36D H -0.1492 0.3554 -1.0105 0.066 Uiso 0.40 1 calc PR . .
H36E H -0.2233 0.3487 -0.9664 0.066 Uiso 0.40 1 calc PR . .
H36F H -0.1445 0.3136 -0.9824 0.066 Uiso 0.40 1 calc PR . .
C37 C -0.0039(4) 0.19845(11) -0.76434(16) 0.0245(9) Uani 1 1 d . . .
H37A H 0.0571 0.1971 -0.7838 0.029 Uiso 1 1 calc R . .
C38 C -0.0757(4) 0.16574(12) -0.76348(16) 0.0266(9) Uani 1 1 d . . .
H38A H -0.0658 0.1427 -0.7824 0.032 Uiso 1 1 calc R . .
C39 C -0.1627(4) 0.16766(11) -0.73409(16) 0.0242(9) Uani 1 1 d . . .
C40 C -0.1750(4) 0.20193(12) -0.70639(16) 0.0266(9) Uani 1 1 d . . .
H40A H -0.2329 0.2036 -0.6854 0.032 Uiso 1 1 calc R . .
C41 C -0.0999(3) 0.23302(11) -0.71080(15) 0.0215(9) Uani 1 1 d . . .
H41A H -0.1086 0.2566 -0.6926 0.026 Uiso 1 1 calc R . .
C42 C -0.3342(4) 0.08039(11) -0.76022(15) 0.0220(9) Uani 1 1 d . . .
C43 C -0.3249(4) 0.04625(12) -0.78826(16) 0.0267(9) Uani 1 1 d . . .
H43A H -0.2677 0.0446 -0.8095 0.032 Uiso 1 1 calc R . .
C44 C -0.3997(3) 0.01518(12) -0.78460(15) 0.0238(9) Uani 1 1 d . . .
H44A H -0.3919 -0.0081 -0.8034 0.029 Uiso 1 1 calc R . .
C45 C -0.4934(4) 0.04919(11) -0.72988(15) 0.0242(9) Uani 1 1 d . . .
H45A H -0.5527 0.0502 -0.7096 0.029 Uiso 1 1 calc R . .
C46 C -0.4213(4) 0.08211(12) -0.73114(17) 0.0289(10) Uani 1 1 d . . .
H46A H -0.4317 0.1053 -0.7124 0.035 Uiso 1 1 calc R . .
C101 C -0.5127(4) -0.06334(11) -0.64367(15) 0.0224(9) Uani 1 1 d . . .
C102 C -0.4483(4) -0.09624(12) -0.61490(15) 0.0265(9) Uani 1 1 d . . .
C103 C -0.3983(4) -0.11730(11) -0.64847(15) 0.0235(9) Uani 1 1 d . . .
C104 C -0.4268(3) -0.09580(11) -0.69666(15) 0.0203(8) Uani 1 1 d . . .
C105 C -0.3826(3) -0.10284(11) -0.74089(14) 0.0200(9) Uani 1 1 d . . .
C106 C -0.4213(4) -0.08871(10) -0.79013(14) 0.0192(8) Uani 1 1 d . . .
C107 C -0.3651(4) -0.09149(11) -0.83438(15) 0.0216(9) Uani 1 1 d . . .
C108 C -0.4476(4) -0.07670(10) -0.87503(15) 0.0212(9) Uani 1 1 d . . .
C109 C -0.5521(4) -0.06458(10) -0.85486(14) 0.0199(9) Uani 1 1 d . . .
C110 C -0.6625(4) -0.05031(11) -0.88170(14) 0.0201(9) Uani 1 1 d . . .
C111 C -0.7571(3) -0.03206(11) -0.86375(14) 0.0200(8) Uani 1 1 d . . .
C112 C -0.8750(4) -0.02066(11) -0.89239(14) 0.0213(9) Uani 1 1 d . . .
C113 C -0.9260(4) 0.00201(11) -0.86090(15) 0.0218(9) Uani 1 1 d . . .
C114 C -0.8397(3) 0.00308(11) -0.81196(14) 0.0207(9) Uani 1 1 d . . .
C115 C -0.8496(4) 0.02274(11) -0.76660(15) 0.0240(9) Uani 1 1 d . . .
C116 C -0.7818(4) 0.02075(11) -0.71712(15) 0.0209(9) Uani 1 1 d . . .
C117 C -0.7879(4) 0.04530(12) -0.67345(15) 0.0264(9) Uani 1 1 d . . .
C118 C -0.7084(4) 0.02971(12) -0.63295(16) 0.0259(9) Uani 1 1 d . . .
C119 C -0.6548(3) -0.00494(11) -0.65231(14) 0.0193(8) Uani 1 1 d . . .
C120 C -0.5761(3) -0.03267(11) -0.62592(14) 0.0186(8) Uani 1 1 d . . .
C121 C -0.4479(4) -0.10910(14) -0.56008(16) 0.0366(11) Uani 1 1 d . . .
H12A H -0.3732 -0.1240 -0.5467 0.044 Uiso 1 1 calc R . .
H12B H -0.4478 -0.0853 -0.5385 0.044 Uiso 1 1 calc R . .
C122 C -0.5553(5) -0.13461(16) -0.55608(19) 0.0521(15) Uani 1 1 d . . .
H12C H -0.5501 -0.1424 -0.5204 0.078 Uiso 1 1 calc R . .
H12D H -0.5557 -0.1583 -0.5772 0.078 Uiso 1 1 calc R . .
H12E H -0.6296 -0.1196 -0.5680 0.078 Uiso 1 1 calc R . .
C123 C -0.3427(4) -0.15730(12) -0.63905(16) 0.0311(10) Uani 1 1 d . . .
H12F H -0.3201 -0.1620 -0.6018 0.037 Uiso 1 1 calc R . .
H12G H -0.2685 -0.1582 -0.6530 0.037 Uiso 1 1 calc R . .
C124 C -0.4279(4) -0.19006(13) -0.6636(2) 0.0425(12) Uani 1 1 d . . .
H12H H -0.3913 -0.2158 -0.6537 0.064 Uiso 1 1 calc R . .
H12I H -0.4429 -0.1874 -0.7008 0.064 Uiso 1 1 calc R . .
H12J H -0.5041 -0.1879 -0.6521 0.064 Uiso 1 1 calc R . .
C125 C -0.2378(4) -0.10299(12) -0.83528(16) 0.0298(10) Uani 1 1 d . . .
H12K H -0.2311 -0.1084 -0.8709 0.036 Uiso 1 1 calc R . .
H12L H -0.2176 -0.1276 -0.8154 0.036 Uiso 1 1 calc R . .
C126 C -0.1482(4) -0.07116(13) -0.81334(18) 0.0351(11) Uani 1 1 d . . .
H12M H -0.0665 -0.0804 -0.8135 0.053 Uiso 1 1 calc R . .
H12N H -0.1554 -0.0653 -0.7782 0.053 Uiso 1 1 calc R . .
H12O H -0.1647 -0.0472 -0.8341 0.053 Uiso 1 1 calc R . .
C127 C -0.4232(4) -0.06924(12) -0.92731(15) 0.0269(10) Uani 1 1 d . . .
H12P H -0.4961 -0.0754 -0.9534 0.032 Uiso 1 1 calc R . .
H12Q H -0.3577 -0.0868 -0.9332 0.032 Uiso 1 1 calc R . .
C128 C -0.3870(5) -0.02582(14) -0.93271(18) 0.0399(12) Uani 1 1 d . . .
H12R H -0.3626 -0.0222 -0.9655 0.060 Uiso 1 1 calc R . .
H12S H -0.3198 -0.0190 -0.9048 0.060 Uiso 1 1 calc R . .
H12T H -0.4556 -0.0086 -0.9313 0.060 Uiso 1 1 calc R . .
C129 C -0.9396(4) -0.03539(11) -0.94425(15) 0.0252(9) Uani 1 1 d . . .
H12U H -0.8826 -0.0363 -0.9677 0.030 Uiso 1 1 calc R . .
H12V H -1.0053 -0.0169 -0.9587 0.030 Uiso 1 1 calc R . .
C130 C -0.9919(5) -0.07693(14) -0.93953(17) 0.0436(13) Uani 1 1 d . . .
H13A H -1.0293 -0.0867 -0.9735 0.065 Uiso 1 1 calc R . .
H13B H -1.0524 -0.0756 -0.9182 0.065 Uiso 1 1 calc R . .
H13C H -0.9272 -0.0949 -0.9238 0.065 Uiso 1 1 calc R . .
C131 C -1.0487(4) 0.02107(12) -0.87717(16) 0.0289(10) Uani 1 1 d . . .
H13D H -1.0804 0.0276 -0.8464 0.035 Uiso 1 1 calc R . .
H13E H -1.1045 0.0019 -0.8976 0.035 Uiso 1 1 calc R . .
C132 C -1.0456(5) 0.05852(14) -0.90858(19) 0.0434(13) Uani 1 1 d . . .
H13F H -1.1276 0.0684 -0.9204 0.065 Uiso 1 1 calc R . .
H13G H -1.0100 0.0526 -0.9381 0.065 Uiso 1 1 calc R . .
H13H H -0.9971 0.0786 -0.8874 0.065 Uiso 1 1 calc R . .
C133 C -0.8550(5) 0.08313(15) -0.67139(17) 0.0483(14) Uani 1 1 d D . .
H33C H -0.8629 0.0890 -0.6370 0.058 Uiso 0.57 1 d PD I 1
H33D H -0.9325 0.0824 -0.6930 0.058 Uiso 0.57 1 d PD J 1
H33E H -0.8783 0.0946 -0.7047 0.058 Uiso 0.43 1 d PD K 2
H33F H -0.8042 0.1023 -0.6498 0.058 Uiso 0.43 1 d PD L 2
C134 C -0.7702(10) 0.1177(2) -0.6922(4) 0.056(3) Uani 0.57 1 d P . .
H13N H -0.7582 0.1105 -0.7263 0.084 Uiso 0.57 1 calc PR . .
H13O H -0.6920 0.1194 -0.6687 0.084 Uiso 0.57 1 calc PR . .
H13P H -0.8109 0.1433 -0.6938 0.084 Uiso 0.57 1 calc PR . .
C34A C -0.9788(11) 0.0719(4) -0.6463(5) 0.051(3) Uiso 0.43 1 d P . .
H34D H -1.0260 0.0513 -0.6670 0.077 Uiso 0.43 1 calc PR . .
H34E H -1.0284 0.0956 -0.6464 0.077 Uiso 0.43 1 calc PR . .
H34F H -0.9525 0.0624 -0.6112 0.077 Uiso 0.43 1 calc PR . .
C135 C -0.6753(5) 0.04850(13) -0.58170(17) 0.0384(12) Uani 1 1 d . . .
H13I H -0.6580 0.0281 -0.5548 0.046 Uiso 1 1 calc R . .
H13J H -0.7420 0.0653 -0.5753 0.046 Uiso 1 1 calc R . .
C136 C -0.5571(8) 0.0750(2) -0.5816(2) 0.098(3) Uani 1 1 d . . .
H13K H -0.5272 0.0856 -0.5473 0.148 Uiso 1 1 calc R . .
H13L H -0.5777 0.0969 -0.6059 0.148 Uiso 1 1 calc R . .
H13M H -0.4947 0.0586 -0.5917 0.148 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3NJ01248D 2014
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
N1 Zn1 N4 89.01(13) . . ?
N1 Zn1 N2 89.70(12) . . ?
N4 Zn1 N2 161.24(12) . . ?
N1 Zn1 N3 168.39(12) . . ?
N4 Zn1 N3 88.72(12) . . ?
N2 Zn1 N3 88.79(12) . . ?
N1 Zn1 N9 95.53(12) . . ?
N4 Zn1 N9 99.78(12) . . ?
N2 Zn1 N9 98.97(12) . . ?
N3 Zn1 N9 96.08(12) . . ?
N104 Zn2 N101 89.48(12) . . ?
N104 Zn2 N102 168.55(12) . . ?
N101 Zn2 N102 88.66(12) . . ?
N104 Zn2 N103 89.51(12) . . ?
N101 Zn2 N103 161.64(12) . . ?
N102 Zn2 N103 88.71(12) . . ?
N104 Zn2 N12 95.39(12) . . ?
N101 Zn2 N12 99.14(11) . . ?
N102 Zn2 N12 96.06(12) . . ?
N103 Zn2 N12 99.21(11) . . ?
C1 N1 C4 106.5(3) . . ?
C1 N1 Zn1 125.3(3) . . ?
C4 N1 Zn1 124.0(2) . . ?
C6 N2 C9 106.6(3) . . ?
C6 N2 Zn1 126.6(2) . . ?
C9 N2 Zn1 126.6(3) . . ?
C11 N3 C14 106.8(3) . . ?
C11 N3 Zn1 123.3(2) . . ?
C14 N3 Zn1 122.8(2) . . ?
C16 N4 C19 106.0(3) . . ?
C16 N4 Zn1 126.0(3) . . ?
C19 N4 Zn1 126.7(3) . . ?
O1 N5 O2 124.8(4) . . ?
O1 N5 C5 117.8(4) . . ?
O2 N5 C5 117.4(4) . . ?
O3 N6 O4 124.9(3) . . ?
O3 N6 C10 117.4(3) . . ?
O4 N6 C10 117.7(3) . . ?
O5 N7 O6 125.1(3) . . ?
O5 N7 C15 117.0(3) . . ?
O6 N7 C15 118.0(3) . . ?
O7 N8 O8 124.8(4) . . ?
O7 N8 C20 117.3(4) . . ?
O8 N8 C20 117.8(4) . . ?
C41 N9 C37 117.1(3) . . ?
C41 N9 Zn1 121.7(2) . . ?
C37 N9 Zn1 121.1(3) . . ?
N11 N10 C39 111.9(4) . . ?
N10 N11 C42 111.9(4) . . ?
C44 N12 C45 117.3(3) . . ?
C44 N12 Zn2 121.5(2) . . ?
C45 N12 Zn2 121.2(3) . . ?
C104 N101 C101 106.5(3) . . ?
C104 N101 Zn2 126.1(3) . . ?
C101 N101 Zn2 126.2(3) . . ?
C109 N102 C106 106.6(3) . . ?
C109 N102 Zn2 123.9(2) . . ?
C106 N102 Zn2 123.7(2) . . ?
C114 N103 C111 106.6(3) . . ?
C114 N103 Zn2 126.2(2) . . ?
C111 N103 Zn2 126.8(3) . . ?
C116 N104 C119 106.6(3) . . ?
C116 N104 Zn2 124.7(2) . . ?
C119 N104 Zn2 124.2(3) . . ?
O102 N105 O101 124.6(3) . . ?
O102 N105 C105 118.0(3) . . ?
O101 N105 C105 117.3(3) . . ?
O103 N106 O104 124.5(3) . . ?
O103 N106 C110 118.0(3) . . ?
O104 N106 C110 117.5(3) . . ?
O106 N107 O105 124.9(4) . . ?
O106 N107 C115 118.2(4) . . ?
O105 N107 C115 116.9(4) . . ?
O107 N108 O108 124.7(4) . . ?
O107 N108 C120 117.1(3) . . ?
O108 N108 C120 118.2(3) . . ?
N1 C1 C20 120.5(3) . . ?
N1 C1 C2 110.6(3) . . ?
C20 C1 C2 128.9(4) . . ?
C3 C2 C1 106.7(4) . . ?
C3 C2 C21 123.7(4) . . ?
C1 C2 C21 129.1(4) . . ?
C2 C3 C4 106.0(3) . . ?
C2 C3 C23 125.1(4) . . ?
C4 C3 C23 128.7(4) . . ?
N1 C4 C5 121.4(3) . . ?
N1 C4 C3 110.0(3) . . ?
C5 C4 C3 128.6(3) . . ?
C6 C5 C4 131.0(4) . . ?
C6 C5 N5 114.9(3) . . ?
C4 C5 N5 114.0(3) . . ?
N2 C6 C5 121.3(3) . . ?
N2 C6 C7 110.0(3) . . ?
C5 C6 C7 128.6(4) . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 C25 123.3(4) . . ?
C6 C7 C25 130.2(4) . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 C27 124.4(4) . . ?
C9 C8 C27 128.6(4) . . ?
N2 C9 C10 121.3(3) . . ?
N2 C9 C8 110.2(3) . . ?
C10 C9 C8 128.4(4) . . ?
C11 C10 C9 130.4(4) . . ?
C11 C10 N6 114.8(4) . . ?
C9 C10 N6 114.7(3) . . ?
N3 C11 C10 120.7(4) . . ?
N3 C11 C12 110.6(3) . . ?
C10 C11 C12 128.7(4) . . ?
C13 C12 C11 106.2(3) . . ?
C13 C12 C30 124.5(4) . . ?
C11 C12 C30 128.8(4) . . ?
C12 C13 C14 106.3(3) . . ?
C12 C13 C31 125.9(4) . . ?
C14 C13 C31 127.1(3) . . ?
N3 C14 C15 120.2(4) . . ?
N3 C14 C13 109.8(3) . . ?
C15 C14 C13 129.9(4) . . ?
C14 C15 C16 130.7(4) . . ?
C14 C15 N7 114.9(3) . . ?
C16 C15 N7 114.4(3) . . ?
N4 C16 C15 121.2(3) . . ?
N4 C16 C17 110.9(3) . . ?
C15 C16 C17 127.9(4) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 C33 125.0(4) . . ?
C16 C17 C33 127.9(4) . . ?
C17 C18 C19 105.5(4) . . ?
C17 C18 C35 124.0(4) . . ?
C19 C18 C35 130.0(4) . . ?
N4 C19 C20 120.1(4) . . ?
N4 C19 C18 110.9(3) . . ?
C20 C19 C18 129.0(4) . . ?
C19 C20 C1 131.0(4) . . ?
C19 C20 N8 114.9(3) . . ?
C1 C20 N8 113.9(3) . . ?
C2 C21 C22 112.6(4) . . ?
C2 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C2 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 109.1(4) . . ?
C3 C23 C24A 102.2(7) . . ?
C24 C23 C24A 148.7(7) . . ?
C3 C23 H23A 110.7 . . ?
C24 C23 H23A 110.5 . . ?
C24A C23 H23A 56.0 . . ?
C3 C23 H23B 110.5 . . ?
C24 C23 H23B 108.6 . . ?
C24A C23 H23B 58.7 . . ?
H23A C23 H23B 107.4 . . ?
C3 C23 H23C 111.4 . . ?
C24 C23 H23C 57.6 . . ?
C24A C23 H23C 110.9 . . ?
H23A C23 H23C 137.7 . . ?
H23B C23 H23C 53.5 . . ?
C3 C23 H23D 111.7 . . ?
C24 C23 H23D 56.1 . . ?
C24A C23 H23D 111.7 . . ?
H23A C23 H23D 57.0 . . ?
H23B C23 H23D 137.8 . . ?
H23C C23 H23D 108.8 . . ?
C23 C24 H23C 35.9 . . ?
C23 C24 H23D 35.5 . . ?
H23C C24 H23D 69.0 . . ?
C23 C24 H24A 109.5 . . ?
H23C C24 H24A 142.3 . . ?
H23D C24 H24A 84.2 . . ?
C23 C24 H24B 109.5 . . ?
H23C C24 H24B 99.7 . . ?
H23D C24 H24B 96.3 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H23C C24 H24C 81.4 . . ?
H23D C24 H24C 143.7 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H23A 33.2 . . ?
C23 C24A H23B 33.6 . . ?
H23A C24A H23B 63.6 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C7 C25 C26 112.7(4) . . ?
C7 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C7 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 111.5(4) . . ?
C8 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C8 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C30 C29 111.1(3) . . ?
C12 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C12 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C13 C31 C32 113.5(3) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.1(4) . . ?
C17 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C17 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 112.8(4) . . ?
C18 C35 C36A 113.5(6) . . ?
C36 C35 C36A 132.9(6) . . ?
C18 C35 H35A 109.8 . . ?
C36 C35 H35A 108.2 . . ?
C36A C35 H35A 46.7 . . ?
C18 C35 H35B 110.4 . . ?
C36 C35 H35B 108.4 . . ?
C36A C35 H35B 62.1 . . ?
H35A C35 H35B 107.1 . . ?
C18 C35 H35C 109.7 . . ?
C36 C35 H35C 62.3 . . ?
C36A C35 H35C 108.5 . . ?
H35A C35 H35C 139.7 . . ?
H35B C35 H35C 50.5 . . ?
C18 C35 H35D 109.1 . . ?
C36 C35 H35D 46.4 . . ?
C36A C35 H35D 108.7 . . ?
H35A C35 H35D 66.4 . . ?
H35B C35 H35D 139.6 . . ?
H35C C35 H35D 107.1 . . ?
C35 C36 H35C 37.9 . . ?
C35 C36 H35D 38.7 . . ?
H35C C36 H35D 75.7 . . ?
C35 C36 H36A 109.5 . . ?
H35C C36 H36A 83.4 . . ?
H35D C36 H36A 139.0 . . ?
C35 C36 H36B 109.5 . . ?
H35C C36 H36B 146.3 . . ?
H35D C36 H36B 74.6 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H35C C36 H36C 94.1 . . ?
H35D C36 H36C 106.9 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36A H35A 38.6 . . ?
C35 C36A H35B 37.8 . . ?
H35A C36A H35B 75.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N9 C37 C38 123.6(4) . . ?
N9 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C37 C38 C39 117.7(4) . . ?
C37 C38 H38A 121.1 . . ?
C39 C38 H38A 121.1 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 N10 124.2(4) . . ?
C40 C39 N10 115.8(4) . . ?
C41 C40 C39 117.3(4) . . ?
C41 C40 H40A 121.4 . . ?
C39 C40 H40A 121.4 . . ?
N9 C41 C40 124.2(4) . . ?
N9 C41 H41A 117.9 . . ?
C40 C41 H41A 117.9 . . ?
C46 C42 C43 118.7(4) . . ?
C46 C42 N11 124.2(4) . . ?
C43 C42 N11 117.0(4) . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
N12 C44 C43 123.5(4) . . ?
N12 C44 H44A 118.2 . . ?
C43 C44 H44A 118.2 . . ?
N12 C45 C46 123.3(4) . . ?
N12 C45 H45A 118.4 . . ?
C46 C45 H45A 118.4 . . ?
C42 C46 C45 118.3(4) . . ?
C42 C46 H46A 120.8 . . ?
C45 C46 H46A 120.8 . . ?
N101 C101 C120 121.4(3) . . ?
N101 C101 C102 110.1(3) . . ?
C120 C101 C102 128.5(4) . . ?
C103 C102 C101 106.4(4) . . ?
C103 C102 C121 124.4(4) . . ?
C101 C102 C121 128.7(4) . . ?
C102 C103 C104 106.0(3) . . ?
C102 C103 C123 125.7(4) . . ?
C104 C103 C123 127.7(4) . . ?
N101 C104 C105 121.6(3) . . ?
N101 C104 C103 110.6(3) . . ?
C105 C104 C103 127.6(3) . . ?
C106 C105 C104 130.3(4) . . ?
C106 C105 N105 114.4(3) . . ?
C104 C105 N105 115.2(3) . . ?
N102 C106 C105 120.0(3) . . ?
N102 C106 C107 110.0(3) . . ?
C105 C106 C107 130.0(4) . . ?
C108 C107 C106 106.1(3) . . ?
C108 C107 C125 125.7(4) . . ?
C106 C107 C125 127.8(3) . . ?
C107 C108 C109 106.5(3) . . ?
C107 C108 C127 124.9(4) . . ?
C109 C108 C127 128.0(4) . . ?
N102 C109 C110 121.3(4) . . ?
N102 C109 C108 110.4(3) . . ?
C110 C109 C108 128.3(4) . . ?
C109 C110 C111 130.1(4) . . ?
C109 C110 N106 114.7(3) . . ?
C111 C110 N106 115.1(3) . . ?
N103 C111 C110 121.0(3) . . ?
N103 C111 C112 110.2(3) . . ?
C110 C111 C112 128.5(4) . . ?
C113 C112 C111 106.7(3) . . ?
C113 C112 C129 124.6(4) . . ?
C111 C112 C129 128.1(4) . . ?
C112 C113 C114 106.1(3) . . ?
C112 C113 C131 123.2(4) . . ?
C114 C113 C131 130.7(4) . . ?
N103 C114 C115 121.2(3) . . ?
N103 C114 C113 110.2(3) . . ?
C115 C114 C113 128.6(4) . . ?
C116 C115 C114 132.1(4) . . ?
C116 C115 N107 114.3(3) . . ?
C114 C115 N107 113.5(3) . . ?
N104 C116 C115 120.2(3) . . ?
N104 C116 C117 110.6(3) . . ?
C115 C116 C117 129.2(4) . . ?
C118 C117 C116 106.6(3) . . ?
C118 C117 C133 124.1(4) . . ?
C116 C117 C133 129.0(4) . . ?
C117 C118 C119 106.5(3) . . ?
C117 C118 C135 124.5(4) . . ?
C119 C118 C135 128.6(4) . . ?
N104 C119 C120 121.2(3) . . ?
N104 C119 C118 109.5(3) . . ?
C120 C119 C118 129.3(3) . . ?
C119 C120 C101 130.7(4) . . ?
C119 C120 N108 115.2(3) . . ?
C101 C120 N108 114.1(3) . . ?
C122 C121 C102 112.7(4) . . ?
C122 C121 H12A 109.1 . . ?
C102 C121 H12A 109.1 . . ?
C122 C121 H12B 109.1 . . ?
C102 C121 H12B 109.1 . . ?
H12A C121 H12B 107.8 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C103 C123 C124 112.2(4) . . ?
C103 C123 H12F 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C103 C123 H12G 109.2 . . ?
C124 C123 H12G 109.2 . . ?
H12F C123 H12G 107.9 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C107 C125 C126 112.4(3) . . ?
C107 C125 H12K 109.1 . . ?
C126 C125 H12K 109.1 . . ?
C107 C125 H12L 109.1 . . ?
C126 C125 H12L 109.1 . . ?
H12K C125 H12L 107.8 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C108 C127 C128 110.6(3) . . ?
C108 C127 H12P 109.5 . . ?
C128 C127 H12P 109.5 . . ?
C108 C127 H12Q 109.5 . . ?
C128 C127 H12Q 109.5 . . ?
H12P C127 H12Q 108.1 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C112 C129 C130 110.3(3) . . ?
C112 C129 H12U 109.6 . . ?
C130 C129 H12U 109.6 . . ?
C112 C129 H12V 109.6 . . ?
C130 C129 H12V 109.6 . . ?
H12U C129 H12V 108.1 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C113 C131 C132 112.8(4) . . ?
C113 C131 H13D 109.0 . . ?
C132 C131 H13D 109.0 . . ?
C113 C131 H13E 109.0 . . ?
C132 C131 H13E 109.0 . . ?
H13D C131 H13E 107.8 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C117 C133 C134 104.6(5) . . ?
C117 C133 C34A 106.7(6) . . ?
C134 C133 C34A 148.5(6) . . ?
C117 C133 H33C 111.0 . . ?
C134 C133 H33C 110.2 . . ?
C34A C133 H33C 55.2 . . ?
C117 C133 H33D 111.8 . . ?
C134 C133 H33D 109.9 . . ?
C34A C133 H33D 60.1 . . ?
H33C C133 H33D 109.3 . . ?
C117 C133 H33E 111.0 . . ?
C134 C133 H33E 58.4 . . ?
C34A C133 H33E 111.2 . . ?
H33C C133 H33E 138.0 . . ?
H33D C133 H33E 53.2 . . ?
C117 C133 H33F 110.2 . . ?
C134 C133 H33F 54.9 . . ?
C34A C133 H33F 110.3 . . ?
H33C C133 H33F 57.0 . . ?
H33D C133 H33F 137.9 . . ?
H33E C133 H33F 107.4 . . ?
C133 C134 H33E 34.7 . . ?
C133 C134 H33F 35.4 . . ?
H33E C134 H33F 67.3 . . ?
C133 C134 H13N 109.5 . . ?
H33E C134 H13N 85.6 . . ?
H33F C134 H13N 142.2 . . ?
C133 C134 H13O 109.5 . . ?
H33E C134 H13O 143.3 . . ?
H33F C134 H13O 82.0 . . ?
H13N C134 H13O 109.5 . . ?
C133 C134 H13P 109.5 . . ?
H33E C134 H13P 95.6 . . ?
H33F C134 H13P 99.4 . . ?
H13N C134 H13P 109.5 . . ?
H13O C134 H13P 109.5 . . ?
C133 C34A H33C 34.1 . . ?
C133 C34A H33D 33.4 . . ?
H33C C34A H33D 64.9 . . ?
C133 C34A H34D 109.5 . . ?
C133 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C133 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C118 C135 C136 107.0(4) . . ?
C118 C135 H13I 110.3 . . ?
C136 C135 H13I 110.3 . . ?
C118 C135 H13J 110.3 . . ?
C136 C135 H13J 110.3 . . ?
H13I C135 H13J 108.6 . . ?
C135 C136 H13K 109.5 . . ?
C135 C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C135 C136 H13M 109.5 . . ?
H13K C136 H13M 109.5 . . ?
H13L C136 H13M 109.5 . . ?
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 N1 2.059(3) . ?
Zn1 N4 2.073(3) . ?
Zn1 N2 2.079(3) . ?
Zn1 N3 2.092(3) . ?
Zn1 N9 2.182(3) . ?
Zn2 N104 2.068(3) . ?
Zn2 N101 2.075(3) . ?
Zn2 N102 2.086(3) . ?
Zn2 N103 2.086(3) . ?
Zn2 N12 2.180(3) . ?
O1 N5 1.219(5) . ?
O2 N5 1.226(5) . ?
O3 N6 1.224(4) . ?
O4 N6 1.232(4) . ?
O5 N7 1.230(4) . ?
O6 N7 1.231(4) . ?
O7 N8 1.210(4) . ?
O8 N8 1.217(5) . ?
O101 N105 1.230(4) . ?
O102 N105 1.220(4) . ?
O103 N106 1.224(4) . ?
O104 N106 1.230(4) . ?
O105 N107 1.232(5) . ?
O106 N107 1.213(5) . ?
O107 N108 1.219(4) . ?
O108 N108 1.220(5) . ?
N1 C1 1.348(5) . ?
N1 C4 1.377(5) . ?
N2 C6 1.368(5) . ?
N2 C9 1.369(5) . ?
N3 C11 1.362(5) . ?
N3 C14 1.371(5) . ?
N4 C16 1.354(5) . ?
N4 C19 1.364(5) . ?
N5 C5 1.475(5) . ?
N6 C10 1.478(5) . ?
N7 C15 1.480(5) . ?
N8 C20 1.504(5) . ?
N9 C41 1.338(5) . ?
N9 C37 1.349(5) . ?
N10 N11 1.266(5) . ?
N10 C39 1.428(5) . ?
N11 C42 1.429(5) . ?
N12 C44 1.337(5) . ?
N12 C45 1.344(5) . ?
N101 C104 1.356(5) . ?
N101 C101 1.360(5) . ?
N102 C109 1.358(5) . ?
N102 C106 1.381(5) . ?
N103 C114 1.354(5) . ?
N103 C111 1.364(5) . ?
N104 C116 1.365(5) . ?
N104 C119 1.374(5) . ?
N105 C105 1.470(5) . ?
N106 C110 1.479(5) . ?
N107 C115 1.483(5) . ?
N108 C120 1.482(5) . ?
C1 C20 1.402(6) . ?
C1 C2 1.457(5) . ?
C2 C3 1.363(6) . ?
C2 C21 1.513(6) . ?
C3 C4 1.459(5) . ?
C3 C23 1.503(6) . ?
C4 C5 1.402(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.465(5) . ?
C7 C8 1.364(6) . ?
C7 C25 1.500(6) . ?
C8 C9 1.460(5) . ?
C8 C27 1.510(5) . ?
C9 C10 1.402(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.461(6) . ?
C12 C13 1.373(5) . ?
C12 C30 1.495(5) . ?
C13 C14 1.468(5) . ?
C13 C31 1.489(6) . ?
C14 C15 1.376(5) . ?
C15 C16 1.402(5) . ?
C16 C17 1.462(5) . ?
C17 C18 1.362(6) . ?
C17 C33 1.500(6) . ?
C18 C19 1.469(6) . ?
C18 C35 1.512(6) . ?
C19 C20 1.399(6) . ?
C21 C22 1.540(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.645(9) . ?
C23 C24A 1.755(19) . ?
C23 H23A 0.9620 . ?
C23 H23B 0.9710 . ?
C23 H23C 0.9657 . ?
C23 H23D 0.9565 . ?
C24 H23C 1.3908 . ?
C24 H23D 1.3665 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H23A 1.4541 . ?
C24A H23B 1.5000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 C26 1.552(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.512(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.558(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.539(9) . ?
C35 C36A 1.546(12) . ?
C35 H35A 0.9681 . ?
C35 H35B 0.9628 . ?
C35 H35C 0.9608 . ?
C35 H35D 0.9656 . ?
C36 H35C 1.3843 . ?
C36 H35D 1.1180 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H35A 1.1286 . ?
C36A H35B 1.3873 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.379(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.400(6) . ?
C40 C41 1.376(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C46 1.380(6) . ?
C42 C43 1.394(6) . ?
C43 C44 1.369(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.388(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C101 C120 1.402(6) . ?
C101 C102 1.463(5) . ?
C102 C103 1.359(6) . ?
C102 C121 1.530(6) . ?
C103 C104 1.459(5) . ?
C103 C123 1.494(5) . ?
C104 C105 1.398(5) . ?
C105 C106 1.387(5) . ?
C106 C107 1.460(5) . ?
C107 C108 1.377(5) . ?
C107 C125 1.504(6) . ?
C108 C109 1.461(6) . ?
C108 C127 1.503(5) . ?
C109 C110 1.397(6) . ?
C110 C111 1.408(6) . ?
C111 C112 1.453(5) . ?
C112 C113 1.355(6) . ?
C112 C129 1.516(5) . ?
C113 C114 1.467(5) . ?
C113 C131 1.518(5) . ?
C114 C115 1.409(6) . ?
C115 C116 1.391(5) . ?
C116 C117 1.448(5) . ?
C117 C118 1.367(6) . ?
C117 C133 1.498(6) . ?
C118 C119 1.465(5) . ?
C118 C135 1.489(6) . ?
C119 C120 1.386(5) . ?
C121 C122 1.517(7) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 C124 1.529(7) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.516(6) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.542(6) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 C130 1.543(6) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.526(6) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.683(11) . ?
C133 C34A 1.720(14) . ?
C133 H33C 0.9646 . ?
C133 H33D 0.9493 . ?
C133 H33E 0.9599 . ?
C133 H33F 0.9756 . ?
C134 H33E 1.4359 . ?
C134 H33F 1.3767 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C134 H13P 0.9800 . ?
C34A H33C 1.4125 . ?
C34A H33D 1.4936 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C135 C136 1.615(9) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 1254 454 ' '
2 1.000 1.000 0.500 1254 454 ' '
