#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:24:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347012.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_4347012
loop_
_publ_author_name
'Mesquita, Lígia M'
'André, Vânia'
'Esteves, Catarina V.'
'Palmeira, Tiago'
'Berberan-Santos, Mário N'
'Mateus, Pedro'
'Delgado, Rita'
_publ_section_title
;
 Dinuclear Zinc(II) Macrocyclic Complex as Receptor for Selective
 Fluorescence Sensing of Pyrophosphate.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2212
_journal_page_last               2219
_journal_paper_doi               10.1021/acs.inorgchem.5b02596
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C45.5 H52 N9 O7.5 Zn2'
_chemical_formula_weight         975.70
_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-2014/7
_cell_angle_alpha                111.030(5)
_cell_angle_beta                 91.991(5)
_cell_angle_gamma                101.809(5)
_cell_formula_units_Z            8
_cell_length_a                   22.323(2)
_cell_length_b                   24.481(2)
_cell_length_c                   24.687(2)
_cell_measurement_reflns_used    19567
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.804
_cell_measurement_theta_min      0.890
_cell_volume                     12239.3(19)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2005)'
_computing_data_collection       'BRUKER SMART (Bruker, 2005)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP 3.2 (Farrugia, 1997) and Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_number            50685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.804
_diffrn_reflns_theta_min         0.890
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2272
_refine_ls_number_reflns         50685
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.223
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19567
_reflns_number_total             50685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02596_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        12239(2)
_cod_original_formula_sum        'C45.50 H52 N9 O7.50 Zn2'
_cod_database_code               4347012
_shelx_shelxl_version_number     2014/7
_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.
;
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
O3A O 0.6774(2) 0.9532(3) 0.4726(2) 0.0954(16) Uani 1 1 d D .
O2A O 0.64291(16) 0.92485(19) 0.3832(2) 0.0687(12) Uani 1 1 d . .
O1A O 0.6162(2) 0.8741(3) 0.4366(2) 0.1071(18) Uani 1 1 d D .
C53A C 0.6411(3) 0.9215(3) 0.4314(3) 0.0587(18) Uani 1 1 d . .
N2 N 0.2865(5) 0.2386(4) 0.9538(5) 0.185(3) Uani 1 1 d D .
N1C N 0.4910(3) 0.7564(4) 0.8435(5) 0.128(3) Uani 1 1 d . .
O6 O 0.2713(3) 0.2064(3) 0.9856(3) 0.151(3) Uani 1 1 d D .
C3A C 0.5934(3) 0.7401(3) 0.3416(4) 0.104(3) Uani 1 1 d . .
540A H 0.5937 0.7577 0.3846 0.124 Uiso 1 1 calc R U
540B H 0.6118 0.7047 0.3320 0.124 Uiso 1 1 calc R U
C3D C 1.2801(3) 1.4005(3) 0.7958(3) 0.075(2) Uani 1 1 d . .
H54Z H 1.2615 1.4038 0.7605 0.090 Uiso 1 1 calc R U
H54X H 1.3154 1.3815 0.7854 0.090 Uiso 1 1 calc R U
C29C C 0.4920(4) 0.7489(3) 0.7410(4) 0.111(3) Uani 1 1 d . .
H54C H 0.5172 0.7185 0.7322 0.133 Uiso 1 1 calc R U
H54D H 0.4659 0.7417 0.7047 0.133 Uiso 1 1 calc R U
C2A C 0.5254(3) 0.7200(3) 0.3112(5) 0.118(3) Uani 1 1 d . .
540E H 0.5244 0.6969 0.2689 0.142 Uiso 1 1 calc R U
540F H 0.4996 0.6936 0.3281 0.142 Uiso 1 1 calc R U
C2D C 1.3020(3) 1.4639(3) 0.8452(4) 0.106(3) Uani 1 1 d . .
H55A H 1.3232 1.4605 0.8794 0.127 Uiso 1 1 calc R U
H55B H 1.3315 1.4905 0.8312 0.127 Uiso 1 1 calc R U
C30C C 0.4512(4) 0.7439(4) 0.7890(5) 0.131(4) Uani 1 1 d . .
H54E H 0.4247 0.7730 0.7963 0.157 Uiso 1 1 calc R U
H54F H 0.4242 0.7029 0.7760 0.157 Uiso 1 1 calc R U
C3C C 0.5801(3) 0.7223(4) 0.8731(5) 0.139(4) Uani 1 1 d . .
H54G H 0.5802 0.7447 0.9154 0.167 Uiso 1 1 calc R U
H54H H 0.5958 0.6860 0.8682 0.167 Uiso 1 1 calc R U
C2C C 0.5147(4) 0.7039(4) 0.8420(6) 0.168(5) Uani 1 1 d . .
H54I H 0.5142 0.6772 0.8008 0.201 Uiso 1 1 calc R U
H54J H 0.4871 0.6808 0.8609 0.201 Uiso 1 1 calc R U
C31A C 0.4700(3) 0.7922(5) 0.3739(5) 0.146(4) Uani 1 1 d . .
H66A H 0.4948 0.7882 0.4056 0.175 Uiso 1 1 calc R U
H66B H 0.4288 0.7648 0.3673 0.175 Uiso 1 1 calc R U
O4 O 0.2647(3) 0.2861(3) 0.9724(3) 0.139(2) Uani 1 1 d D .
O5 O 0.3186(5) 0.2269(4) 0.9118(4) 0.180(3) Uani 1 1 d D .
C39C C 0.5402(3) 0.9691(3) 0.8743(3) 0.071(2) Uani 1 1 d . .
H353 H 0.5699 0.9518 0.8515 0.086 Uiso 1 1 calc R U
C38C C 0.5397(3) 1.0266(4) 0.8853(3) 0.072(2) Uani 1 1 d . .
H38C H 0.5693 1.0496 0.8703 0.087 Uiso 1 1 calc R U
C37C C 0.4960(3) 1.0543(4) 0.9188(3) 0.087(2) Uani 1 1 d . .
H351 H 0.4974 1.0955 0.9266 0.104 Uiso 1 1 calc R U
C35C C 0.4529(3) 0.9637(5) 0.9313(3) 0.106(3) Uani 1 1 d . .
C33C C 0.4104(3) 0.8721(6) 0.9414(5) 0.132(5) Uani 1 1 d . .
H347 H 0.3820 0.8490 0.9572 0.158 Uiso 1 1 calc R U
C36C C 0.4541(4) 1.0241(5) 0.9390(3) 0.095(3) Uani 1 1 d . .
H349 H 0.4238 1.0427 0.9592 0.114 Uiso 1 1 calc R U
C34C C 0.4098(4) 0.9281(6) 0.9502(4) 0.131(5) Uani 1 1 d . .
H348 H 0.3783 0.9446 0.9704 0.157 Uiso 1 1 calc R U
C40C C 0.4982(3) 0.9344(4) 0.8955(3) 0.082(2) Uani 1 1 d . .
C32C C 0.4573(3) 0.8459(5) 0.9057(5) 0.130(4) Uani 1 1 d . .
C31C C 0.4609(4) 0.7795(6) 0.8929(6) 0.161(5) Uani 1 1 d . .
H33A H 0.4833 0.7776 0.9273 0.194 Uiso 1 1 calc R U
H33B H 0.4187 0.7541 0.8867 0.194 Uiso 1 1 calc R U
O3 O 0.8210(3) 0.7865(3) 0.4290(3) 0.163(3) Uani 1 1 d . .
O2 O 0.9119(3) 0.8373(6) 0.4296(4) 0.316(8) Uani 1 1 d . .
O1 O 0.8568(4) 0.8890(5) 0.5049(5) 0.355(10) Uani 1 1 d D .
N4 N 0.9574(4) 0.0244(4) 0.0701(5) 0.185(3) Uani 1 1 d D .
N3 N 0.6304(6) 0.1525(4) 0.7938(5) 0.185(3) Uani 1 1 d D .
O12 O 0.9845(6) 0.0017(5) 0.0165(4) 0.236(3) Uani 1 1 d D .
O10 O 0.9906(5) 0.0179(4) 0.1062(4) 0.236(3) Uani 1 1 d D .
O9 O 0.5770(3) 0.1259(4) 0.7891(8) 0.367(11) Uani 1 1 d D .
O7 O 0.6582(10) 0.1703(8) 0.7547(8) 0.531(19) Uani 1 1 d D .
O8 O 0.6639(5) 0.1630(4) 0.8442(6) 0.420(13) Uani 1 1 d D .
O11 O 0.9348(5) 0.0654(4) 0.0699(4) 0.236(3) Uani 1 1 d D .
N1 N 0.8627 0.8335 0.4464 0.185(3) Uani 1 1 d D .
Zn2B Zn 0.92125(3) 1.17715(3) 0.25229(2) 0.03745(15) Uani 1 1 d . .
Zn2D Zn 0.92016(3) 1.15440(3) 0.75923(2) 0.04197(16) Uani 1 1 d . .
Zn2C Zn 0.84431(3) 1.05695(3) 0.91182(3) 0.04164(16) Uani 1 1 d . .
Zn2A Zn 0.84384(3) 1.08878(3) 0.40990(2) 0.04856(18) Uani 1 1 d . .
Zn1B Zn 1.16304(3) 1.44298(3) 0.32669(3) 0.0587(2) Uani 1 1 d . .
Zn1D Zn 1.16903(3) 1.41774(3) 0.85191(4) 0.0683(2) Uani 1 1 d . .
Zn1A Zn 0.57348(3) 0.84929(4) 0.32950(4) 0.0761(3) Uani 1 1 d . .
Zn1C Zn 0.56846(3) 0.82677(4) 0.84676(5) 0.0915(3) Uani 1 1 d . .
O6A O 0.93939(14) 1.12428(15) 0.29071(13) 0.0395(8) Uani 1 1 d . .
O4C O 0.90209(14) 1.04817(14) 0.85323(14) 0.0402(8) Uani 1 1 d . .
O4A O 0.89407(15) 1.08051(16) 0.34614(14) 0.0453(9) Uani 1 1 d . .
O6C O 0.93467(15) 1.10624(13) 0.80415(14) 0.0397(8) Uani 1 1 d . .
N13A N 0.86538(19) 1.0336(2) 0.44846(18) 0.0602(14) Uani 1 1 d . .
H13W H 0.9040 1.0574 0.4754 0.072 Uiso 1 1 calc R U
N13B N 0.96723(19) 1.16036(18) 0.17862(16) 0.0408(10) Uani 1 1 d . .
H13E H 0.9411 1.1223 0.1491 0.049 Uiso 1 1 calc R U
O2B O 1.08241(16) 1.37514(15) 0.28682(18) 0.0546(10) Uani 1 1 d . .
N19D N 0.95759(18) 1.24252(17) 0.82396(16) 0.0390(10) Uani 1 1 d . .
H19K H 0.9981 1.2581 0.8124 0.047 Uiso 1 1 calc R U
C54C C 0.8971(2) 1.0944(2) 0.8383(2) 0.0390(12) Uani 1 1 d . .
O5C O 0.85615(15) 1.12210(15) 0.85804(15) 0.0472(9) Uani 1 1 d . .
O2D O 1.08972(17) 1.35346(17) 0.8060(2) 0.0670(12) Uani 1 1 d . .
N19C N 0.75183(18) 1.01607(19) 0.86566(19) 0.0482(11) Uani 1 1 d . .
H19P H 0.7358 0.9782 0.8726 0.058 Uiso 1 1 calc R U
O2C O 0.63944(16) 0.90340(19) 0.8927(2) 0.0691(12) Uani 1 1 d . .
N13C N 0.86213(19) 1.00582(17) 0.95907(18) 0.0422(10) Uani 1 1 d . .
H13U H 0.9014 1.0300 0.9847 0.051 Uiso 1 1 calc R U
N19B N 0.9626(2) 1.26491(18) 0.31507(17) 0.0455(11) Uani 1 1 d . .
H19I H 0.9999 1.2814 0.2995 0.055 Uiso 1 1 calc R U
N19A N 0.75258(18) 1.0485(2) 0.36199(17) 0.0523(12) Uani 1 1 d . .
H19R H 0.7392 1.0076 0.3634 0.063 Uiso 1 1 calc R U
N52C N 0.9139(2) 1.14547(19) 0.98029(18) 0.0462(11) Uani 1 1 d . .
N52D N 0.8325(2) 1.0915(3) 0.70523(19) 0.0589(13) Uani 1 1 d . .
C54A C 0.8984(2) 1.1205(2) 0.3241(2) 0.0397(12) Uani 1 1 d . .
N52B N 0.83117(19) 1.1119(2) 0.19896(17) 0.0449(11) Uani 1 1 d . .
N13D N 0.97345(19) 1.1379(2) 0.69068(18) 0.0491(11) Uani 1 1 d . .
H13V H 0.9484 1.1007 0.6592 0.059 Uiso 1 1 calc R U
O3C O 0.6689(2) 0.9460(2) 0.9815(2) 0.0852(15) Uani 1 1 d . .
N16A N 0.7891(2) 1.1161(2) 0.48033(19) 0.0619(14) Uani 1 1 d . .
N16D N 0.8819(2) 1.2084(2) 0.7194(2) 0.0605(13) Uani 1 1 d . .
N52A N 0.9031(2) 1.1746(2) 0.47468(19) 0.0540(12) Uani 1 1 d . .
N16C N 0.7941(2) 1.09734(19) 0.98044(18) 0.0482(11) Uani 1 1 d . .
N16B N 0.8758(2) 1.22922(19) 0.21798(17) 0.0487(11) Uani 1 1 d . .
O1B O 1.12137(19) 1.40897(17) 0.22366(17) 0.0640(11) Uani 1 1 d . .
O1C O 0.6018(2) 0.8632(2) 0.9522(2) 0.0962(16) Uani 1 1 d . .
C21A C 0.6803(2) 1.0118(3) 0.2706(2) 0.0453(13) Uani 1 1 d . .
C22B C 1.0124(2) 1.3312(2) 0.4161(2) 0.0411(12) Uani 1 1 d . .
C10B C 1.0784(2) 1.1982(2) 0.2252(2) 0.0450(13) Uani 1 1 d . .
C10C C 0.8229(2) 0.9013(2) 0.8866(3) 0.0512(14) Uani 1 1 d . .
C7D C 1.1705(3) 1.2486(2) 0.8364(3) 0.0517(14) Uani 1 1 d . .
H402 H 1.2027 1.2739 0.8665 0.062 Uiso 1 1 calc R U
O3B O 1.0341(2) 1.34500(18) 0.2017(2) 0.0745(12) Uani 1 1 d . .
C20B C 0.9827(3) 1.2685(2) 0.3741(2) 0.0476(14) Uani 1 1 d . .
H11A H 1.0123 1.2427 0.3708 0.057 Uiso 1 1 calc R U
H11B H 0.9465 1.2521 0.3903 0.057 Uiso 1 1 calc R U
O5A O 0.86260(18) 1.15660(18) 0.33728(18) 0.0722(12) Uani 1 1 d . .
C21C C 0.6817(2) 0.9733(3) 0.7715(2) 0.0489(14) Uani 1 1 d . .
C53B C 1.0776(3) 1.3756(2) 0.2357(2) 0.0367(12) Uani 1 1 d . .
C14D C 0.9736(3) 1.1861(3) 0.6684(3) 0.0663(18) Uani 1 1 d . .
H42A H 0.9899 1.1759 0.6301 0.080 Uiso 1 1 calc R U
H42B H 1.0002 1.2243 0.6959 0.080 Uiso 1 1 calc R U
N4A N 0.6306(2) 0.7859(2) 0.3210(2) 0.0686(14) Uani 1 1 d . .
H4Z H 0.6328 0.7652 0.2784 0.082 Uiso 1 1 calc R U
C20D C 0.9697(2) 1.2463(2) 0.8842(2) 0.0448(13) Uani 1 1 d . .
H45A H 0.9967 1.2190 0.8847 0.054 Uiso 1 1 calc R U
H45B H 0.9303 1.2321 0.8975 0.054 Uiso 1 1 calc R U
C10A C 0.8289(2) 0.9320(3) 0.3671(3) 0.0534(15) Uani 1 1 d . .
N4B N 1.2274(2) 1.3906(2) 0.2849(2) 0.0623(13) Uani 1 1 d . .
H4Y H 1.2528 1.3869 0.3171 0.075 Uiso 1 1 calc R U
C14A C 0.8172(3) 1.0266(3) 0.4878(3) 0.0660(18) Uani 1 1 d . .
H4A H 0.8311 1.0093 0.5152 0.079 Uiso 1 1 calc R U
H4B H 0.7782 0.9998 0.4645 0.079 Uiso 1 1 calc R U
N41B N 1.1140(2) 1.51122(19) 0.3246(2) 0.0591(13) Uani 1 1 d . .
C26D C 1.0641(3) 1.3277(2) 0.9320(2) 0.0534(15) Uani 1 1 d . .
H453 H 1.0872 1.3004 0.9104 0.064 Uiso 1 1 calc R U
C53C C 0.6378(2) 0.9043(3) 0.9422(4) 0.0565(17) Uani 1 1 d . .
C10D C 1.0792(2) 1.1703(2) 0.7466(3) 0.0511(14) Uani 1 1 d . .
C50B C 0.8594(3) 1.0184(3) 0.1821(2) 0.0502(14) Uani 1 1 d . .
H191 H 0.9001 1.0392 0.2003 0.060 Uiso 1 1 calc R U
C26A C 0.6592(2) 0.9515(3) 0.2515(2) 0.0497(14) Uani 1 1 d . .
H22 H 0.6864 0.9280 0.2562 0.060 Uiso 1 1 calc R U
C12B C 1.0312(2) 1.1507(2) 0.1773(2) 0.0479(13) Uani 1 1 d . .
H16A H 1.0448 1.1490 0.1391 0.058 Uiso 1 1 calc R U
H16B H 1.0302 1.1112 0.1800 0.058 Uiso 1 1 calc R U
C51C C 0.9776(3) 1.1650(2) 0.9862(2) 0.0492(14) Uani 1 1 d . .
C46C C 1.0082(3) 1.2258(3) 1.0171(2) 0.0528(15) Uani 1 1 d . .
C21D C 0.9997(3) 1.3088(2) 0.9266(2) 0.0445(13) Uani 1 1 d . .
C7B C 1.1735(2) 1.2772(2) 0.3078(3) 0.0529(15) Uani 1 1 d . .
H162 H 1.2071 1.3033 0.3359 0.063 Uiso 1 1 calc R U
C11D C 1.1211(3) 1.2169(3) 0.7393(3) 0.0554(15) Uani 1 1 d . .
H405 H 1.1190 1.2223 0.7031 0.067 Uiso 1 1 calc R U
C7A C 0.7415(3) 0.8449(3) 0.2770(3) 0.0533(14) Uani 1 1 d . .
H10 H 0.7132 0.8146 0.2460 0.064 Uiso 1 1 calc R U
O1D O 1.1351(2) 1.3880(2) 0.7466(2) 0.0829(13) Uani 1 1 d . .
N1B N 1.2368(2) 1.5175(2) 0.3317(3) 0.0766(16) Uani 1 1 d . .
C6D C 1.1668(2) 1.2564(2) 0.7853(3) 0.0506(14) Uani 1 1 d . .
C9A C 0.8290(3) 0.9282(3) 0.3090(3) 0.0569(16) Uani 1 1 d . .
H12 H 0.8599 0.9552 0.2996 0.068 Uiso 1 1 calc R U
C20C C 0.7469(2) 1.0013(2) 0.8015(2) 0.0478(13) Uani 1 1 d . .
H74A H 0.7733 0.9732 0.7840 0.057 Uiso 1 1 calc R U
H74B H 0.7626 1.0386 0.7942 0.057 Uiso 1 1 calc R U
C8B C 1.1328(3) 1.2320(3) 0.3206(3) 0.0529(15) Uani 1 1 d . .
H164 H 1.1380 1.2286 0.3575 0.064 Uiso 1 1 calc R U
C12D C 1.0355(2) 1.1253(3) 0.6962(2) 0.0575(15) Uani 1 1 d . .
H40A H 1.0301 1.0854 0.6995 0.069 Uiso 1 1 calc R U
H40B H 1.0542 1.1226 0.6599 0.069 Uiso 1 1 calc R U
C51B C 0.8136(3) 1.0506(3) 0.1779(2) 0.0488(14) Uani 1 1 d . .
C6A C 0.7388(2) 0.8478(3) 0.3346(3) 0.0568(15) Uani 1 1 d . .
C25A C 0.5990(2) 0.9223(3) 0.2252(2) 0.0572(15) Uani 1 1 d . .
C14C C 0.8148(3) 1.0094(2) 0.9998(2) 0.0568(15) Uani 1 1 d . .
H61A H 0.8265 0.9955 1.0308 0.068 Uiso 1 1 calc R U
H61B H 0.7745 0.9836 0.9786 0.068 Uiso 1 1 calc R U
C8C C 0.7803(3) 0.8517(3) 0.7868(3) 0.0587(16) Uani 1 1 d . .
H617 H 0.7822 0.8473 0.7471 0.070 Uiso 1 1 calc R U
C21B C 1.0748(3) 1.3533(3) 0.4128(2) 0.0556(15) Uani 1 1 d . .
H118 H 1.0968 1.3295 0.3850 0.067 Uiso 1 1 calc R U
C9D C 1.0827(2) 1.1652(3) 0.8008(3) 0.0507(14) Uani 1 1 d . .
H404 H 1.0536 1.1345 0.8070 0.061 Uiso 1 1 calc R U
C40B C 1.0541(3) 1.5140(2) 0.3323(2) 0.0552(15) Uani 1 1 d . .
C22C C 0.6472(2) 1.0063(3) 0.7558(2) 0.0557(15) Uani 1 1 d . .
H742 H 0.6642 1.0477 0.7640 0.067 Uiso 1 1 calc R U
C46B C 0.7543(3) 1.0181(3) 0.1489(2) 0.0597(17) Uani 1 1 d . .
C8D C 1.1271(3) 1.2034(2) 0.8455(2) 0.0512(14) Uani 1 1 d . .
H403 H 1.1286 1.1992 0.8824 0.061 Uiso 1 1 calc R U
C46A C 0.9951(3) 1.2563(3) 0.5139(3) 0.0599(17) Uani 1 1 d . .
C15C C 0.8104(3) 1.0764(2) 1.0273(2) 0.0523(15) Uani 1 1 d . .
H61C H 0.7786 1.0803 1.0546 0.063 Uiso 1 1 calc R U
H61D H 0.8504 1.1018 1.0497 0.063 Uiso 1 1 calc R U
C11A C 0.7835(2) 0.8907(3) 0.3793(2) 0.0513(14) Uani 1 1 d . .
H8 H 0.7829 0.8917 0.4181 0.062 Uiso 1 1 calc R U
O3D O 1.0470(2) 1.3264(2) 0.7202(2) 0.0945(16) Uani 1 1 d . .
C51D C 0.8164(3) 1.0315(3) 0.6872(2) 0.0570(16) Uani 1 1 d . .
C22D C 0.9666(3) 1.3475(2) 0.9590(2) 0.0460(13) Uani 1 1 d . .
H452 H 0.9231 1.3347 0.9565 0.055 Uiso 1 1 calc R U
N28D N 1.1798(2) 1.4479(2) 0.9409(2) 0.0755(15) Uani 1 1 d . .
H28D H 1.1538 1.4780 0.9537 0.091 Uiso 1 1 calc R U
C6C C 0.7312(3) 0.8190(2) 0.8583(3) 0.0648(19) Uani 1 1 d . .
C51A C 0.9681(3) 1.1970(3) 0.4773(2) 0.0505(14) Uani 1 1 d . .
C18C C 0.7166(2) 1.0609(2) 0.8971(3) 0.0545(15) Uani 1 1 d . .
H18A H 0.7297 1.0978 0.8886 0.065 Uiso 1 1 calc R U
H18B H 0.6721 1.0443 0.8837 0.065 Uiso 1 1 calc R U
C17C C 0.7280(2) 1.0754(3) 0.9605(3) 0.0557(15) Uani 1 1 d . .
H61E H 0.7061 1.1065 0.9817 0.067 Uiso 1 1 calc R U
H61F H 0.7118 1.0390 0.9692 0.067 Uiso 1 1 calc R U
C40D C 1.0672(3) 1.4936(3) 0.8505(2) 0.0611(16) Uani 1 1 d . .
C5D C 1.2134(3) 1.3032(3) 0.7707(3) 0.0586(16) Uani 1 1 d . .
H5D1 H 1.2505 1.2873 0.7598 0.070 Uiso 1 1 calc R U
H5D2 H 1.1951 1.3083 0.7363 0.070 Uiso 1 1 calc R U
C8A C 0.7856(2) 0.8865(3) 0.2660(3) 0.0516(14) Uani 1 1 d . .
H11 H 0.7859 0.8861 0.2274 0.062 Uiso 1 1 calc R U
C18A C 0.7102(3) 1.0864(3) 0.3955(2) 0.0644(17) Uani 1 1 d . .
H10A H 0.6666 1.0665 0.3797 0.077 Uiso 1 1 calc R U
H10B H 0.7197 1.1265 0.3927 0.077 Uiso 1 1 calc R U
C7C C 0.7333(3) 0.8138(3) 0.8017(3) 0.0641(17) Uani 1 1 d . .
H618 H 0.7029 0.7843 0.7721 0.077 Uiso 1 1 calc R U
C23D C 0.9961(3) 1.4047(3) 0.9951(2) 0.0610(16) Uani 1 1 d . .
H456 H 0.9729 1.4316 1.0171 0.073 Uiso 1 1 calc R U
C47C C 1.0736(3) 1.2415(3) 1.0235(3) 0.0671(19) Uani 1 1 d . .
H604 H 1.0944 1.2822 1.0447 0.081 Uiso 1 1 calc R U
C22A C 0.6415(3) 1.0463(3) 0.2619(2) 0.0578(15) Uani 1 1 d . .
H24 H 0.6562 1.0887 0.2745 0.069 Uiso 1 1 calc R U
N41D N 1.1282(3) 1.4905(2) 0.8483(2) 0.0743(16) Uani 1 1 d . .
C11C C 0.7750(3) 0.8624(2) 0.9014(3) 0.0607(16) Uani 1 1 d . .
H619 H 0.7733 0.8664 0.9410 0.073 Uiso 1 1 calc R U
C43C C 0.8828(3) 1.1847(2) 1.0042(2) 0.0439(13) Uani 1 1 d . .
N4D N 1.2327(2) 1.3629(2) 0.8188(2) 0.0640(14) Uani 1 1 d . .
H4N H 1.2538 1.3578 0.8525 0.077 Uiso 1 1 calc R U
C11B C 1.1179(2) 1.2447(2) 0.2145(2) 0.0494(14) Uani 1 1 d . .
H166 H 1.1118 1.2490 0.1781 0.059 Uiso 1 1 calc R U
C32B C 1.1492(3) 1.5524(3) 0.3074(3) 0.0668(18) Uani 1 1 d . .
C23A C 0.5823(3) 1.0202(3) 0.2354(2) 0.0579(16) Uani 1 1 d . .
H25 H 0.5560 1.0442 0.2298 0.069 Uiso 1 1 calc R U
C14B C 0.9595(3) 1.2087(2) 0.1564(2) 0.0515(15) Uani 1 1 d . .
H18Z H 0.9879 1.2473 0.1810 0.062 Uiso 1 1 calc R U
H18W H 0.9700 1.1979 0.1158 0.062 Uiso 1 1 calc R U
C37B C 0.9276(3) 1.5150(3) 0.3445(3) 0.0646(17) Uani 1 1 d . .
H142 H 0.8852 1.5141 0.3474 0.078 Uiso 1 1 calc R U
N28A N 0.5364(2) 0.8408(2) 0.2484(3) 0.0786(17) Uani 1 1 d . .
H28M H 0.5073 0.8681 0.2562 0.094 Uiso 1 1 calc R U
C9B C 1.0857(2) 1.1932(2) 0.2788(3) 0.0496(14) Uani 1 1 d . .
H163 H 1.0580 1.1627 0.2868 0.060 Uiso 1 1 calc R U
C38B C 0.9573(3) 1.4747(2) 0.3598(2) 0.0597(16) Uani 1 1 d . .
H141 H 0.9337 1.4475 0.3748 0.072 Uiso 1 1 calc R U
C50D C 0.8583(3) 0.9997(3) 0.6970(3) 0.077(2) Uani 1 1 d . .
H428 H 0.8983 1.0214 0.7163 0.092 Uiso 1 1 calc R U
C43B C 0.7895(3) 1.1433(3) 0.1935(2) 0.0594(17) Uani 1 1 d . .
C25C C 0.5984(3) 0.8854(3) 0.7300(3) 0.0642(17) Uani 1 1 d . .
C23B C 0.9810(3) 1.3664(3) 0.4542(2) 0.0561(15) Uani 1 1 d . .
H117 H 0.9384 1.3509 0.4544 0.067 Uiso 1 1 calc R U
C18D C 0.9171(3) 1.2812(2) 0.8196(2) 0.0504(14) Uani 1 1 d . .
H43A H 0.9368 1.3239 0.8432 0.061 Uiso 1 1 calc R U
H43B H 0.8776 1.2703 0.8344 0.061 Uiso 1 1 calc R U
N28B N 1.1805(2) 1.4750(3) 0.4172(2) 0.0763(16) Uani 1 1 d . .
H28H H 1.1530 1.5034 0.4318 0.092 Uiso 1 1 calc R U
C6B C 1.1649(2) 1.2838(2) 0.2553(3) 0.0458(13) Uani 1 1 d . .
C12A C 0.8788(3) 0.9743(3) 0.4144(2) 0.0575(16) Uani 1 1 d . .
H6A H 0.8865 0.9545 0.4418 0.069 Uiso 1 1 calc R U
H6B H 0.9172 0.9815 0.3965 0.069 Uiso 1 1 calc R U
C39A C 0.5386(3) 0.9907(3) 0.3734(3) 0.0691(18) Uani 1 1 d . .
H77 H 0.5696 0.9774 0.3501 0.083 Uiso 1 1 calc R U
C15B C 0.8943(3) 1.2156(3) 0.1580(2) 0.0547(16) Uani 1 1 d . .
H18C H 0.8902 1.2485 0.1448 0.066 Uiso 1 1 calc R U
H18D H 0.8664 1.1780 0.1307 0.066 Uiso 1 1 calc R U
N41A N 0.5017(2) 0.8928(3) 0.3760(3) 0.0866(19) Uani 1 1 d . .
C20A C 0.7467(2) 1.0417(3) 0.3009(2) 0.0499(14) Uani 1 1 d . .
H20A H 0.7748 1.0169 0.2800 0.060 Uiso 1 1 calc R U
H20B H 0.7594 1.0818 0.2983 0.060 Uiso 1 1 calc R U
C40A C 0.4974(2) 0.9496(4) 0.3915(3) 0.0662(19) Uani 1 1 d . .
C53D C 1.0892(3) 1.3558(3) 0.7566(3) 0.0524(15) Uani 1 1 d . .
C26C C 0.6585(3) 0.9133(3) 0.7595(3) 0.0606(16) Uani 1 1 d . .
H746 H 0.6827 0.8907 0.7709 0.073 Uiso 1 1 calc R U
C24D C 1.0590(3) 1.4234(3) 0.9998(3) 0.0674(17) Uani 1 1 d . .
H455 H 1.0784 1.4633 1.0252 0.081 Uiso 1 1 calc R U
C27B C 1.1727(3) 1.4384(3) 0.4519(3) 0.0699(18) Uani 1 1 d . .
H11C H 1.1920 1.4630 0.4924 0.084 Uiso 1 1 calc R U
H11D H 1.1937 1.4051 0.4358 0.084 Uiso 1 1 calc R U
C44C C 0.9104(3) 1.2478(3) 1.0342(2) 0.0577(16) Uani 1 1 d . .
H602 H 0.8848 1.2751 1.0489 0.069 Uiso 1 1 calc R U
C9C C 0.8229(3) 0.8946(2) 0.8292(3) 0.0518(14) Uani 1 1 d . .
H616 H 0.8537 0.9208 0.8187 0.062 Uiso 1 1 calc R U
C12C C 0.8725(2) 0.9442(2) 0.9320(3) 0.0564(15) Uani 1 1 d . .
H61G H 0.9117 0.9467 0.9145 0.068 Uiso 1 1 calc R U
H61H H 0.8772 0.9282 0.9631 0.068 Uiso 1 1 calc R U
C25B C 1.0709(3) 1.4470(3) 0.4928(2) 0.0609(16) Uani 1 1 d . .
H113 H 1.0908 1.4859 0.5199 0.073 Uiso 1 1 calc R U
C30A C 0.4589(3) 0.7670(4) 0.2703(4) 0.112(3) Uani 1 1 d . .
H71A H 0.4317 0.7955 0.2825 0.134 Uiso 1 1 calc R U
H71B H 0.4328 0.7256 0.2540 0.134 Uiso 1 1 calc R U
C18B C 0.9176(3) 1.3012(3) 0.3152(2) 0.0583(16) Uani 1 1 d . .
200A H 0.9359 1.3441 0.3393 0.070 Uiso 1 1 calc R U
200B H 0.8807 1.2876 0.3323 0.070 Uiso 1 1 calc R U
C42C C 0.8135(3) 1.1632(2) 1.0001(2) 0.0568(16) Uani 1 1 d . .
H60A H 0.7998 1.1816 1.0389 0.068 Uiso 1 1 calc R U
H60B H 0.7933 1.1766 0.9724 0.068 Uiso 1 1 calc R U
C25D C 1.0951(3) 1.3862(3) 0.9687(2) 0.0571(16) Uani 1 1 d . .
C42A C 0.8051(3) 1.1814(3) 0.5069(3) 0.0754(19) Uani 1 1 d . .
H2A H 0.7926 1.1942 0.5468 0.091 Uiso 1 1 calc R U
H2B H 0.7819 1.1977 0.4838 0.091 Uiso 1 1 calc R U
C43A C 0.8721(3) 1.2073(3) 0.5104(2) 0.0620(17) Uani 1 1 d . .
C24A C 0.5612(3) 0.9581(3) 0.2167(3) 0.0611(17) Uani 1 1 d . .
H26 H 0.5203 0.9398 0.1978 0.073 Uiso 1 1 calc R U
C5B C 1.2086(3) 1.3301(3) 0.2398(3) 0.0605(16) Uani 1 1 d . .
H16C H 1.2461 1.3152 0.2289 0.073 Uiso 1 1 calc R U
H16D H 1.1890 1.3332 0.2048 0.073 Uiso 1 1 calc R U
C17D C 0.9056(3) 1.2725(3) 0.7551(3) 0.0686(18) Uani 1 1 d . .
H43C H 0.8753 1.2954 0.7504 0.082 Uiso 1 1 calc R U
H43D H 0.9445 1.2880 0.7419 0.082 Uiso 1 1 calc R U
C39B C 1.0172(3) 1.4736(2) 0.3540(2) 0.0552(15) Uani 1 1 d . .
H140 H 1.0346 1.4459 0.3643 0.066 Uiso 1 1 calc R U
C50C C 1.0131(3) 1.1224(3) 0.9602(2) 0.0506(14) Uani 1 1 d . .
H607 H 0.9935 1.0817 0.9373 0.061 Uiso 1 1 calc R U
C15A C 0.8080(3) 1.0894(3) 0.5212(3) 0.0705(19) Uani 1 1 d . .
H3A H 0.7761 1.0872 0.5476 0.085 Uiso 1 1 calc R U
H3B H 0.8470 1.1153 0.5453 0.085 Uiso 1 1 calc R U
C44B C 0.7268(3) 1.1108(5) 0.1667(3) 0.082(3) Uani 1 1 d . .
H184 H 0.6966 1.1325 0.1645 0.099 Uiso 1 1 calc R U
C39D C 1.0250(3) 1.4535(2) 0.8677(2) 0.0605(16) Uani 1 1 d . .
H231 H 1.0385 1.4238 0.8782 0.073 Uiso 1 1 calc R U
N4C N 0.6205(2) 0.7614(3) 0.8470(3) 0.093(2) Uani 1 1 d . .
H4J H 0.6222 0.7360 0.8053 0.112 Uiso 1 1 calc R U
C35B C 1.0273(3) 1.5555(3) 0.3183(2) 0.0587(16) Uani 1 1 d . .
C38D C 0.9654(3) 1.4569(3) 0.8695(2) 0.0606(16) Uani 1 1 d . .
H230 H 0.9380 1.4297 0.8819 0.073 Uiso 1 1 calc R U
C24C C 0.5642(3) 0.9183(3) 0.7137(3) 0.0612(17) Uani 1 1 d . .
H744 H 0.5244 0.8988 0.6927 0.073 Uiso 1 1 calc R U
N41C N 0.4981(2) 0.8771(3) 0.8853(3) 0.090(2) Uani 1 1 d . .
C26B C 1.1043(3) 1.4125(3) 0.4525(2) 0.0594(16) Uani 1 1 d . .
C5A C 0.6936(3) 0.8018(3) 0.3512(3) 0.0628(17) Uani 1 1 d . .
100B H 0.7092 0.7648 0.3417 0.075 Uiso 1 1 calc R U
100A H 0.6919 0.8184 0.3939 0.075 Uiso 1 1 calc R U
N1A N 0.5002(3) 0.7741(3) 0.3197(4) 0.105(2) Uani 1 1 d . .
C44A C 0.8985(4) 1.2682(3) 0.5479(2) 0.0691(19) Uani 1 1 d . .
H33 H 0.8733 1.2921 0.5711 0.083 Uiso 1 1 calc R U
C48C C 1.1073(3) 1.2008(3) 1.0006(3) 0.0637(17) Uani 1 1 d . .
H605 H 1.1510 1.2120 1.0058 0.076 Uiso 1 1 calc R U
C45A C 0.9605(4) 1.2923(3) 0.5503(3) 0.0726(19) Uani 1 1 d . .
H31 H 0.9791 1.3322 0.5760 0.087 Uiso 1 1 calc R U
N1D N 1.2485(3) 1.4894(3) 0.8621(3) 0.0909(19) Uani 1 1 d . .
C15D C 0.9096(3) 1.1928(3) 0.6619(3) 0.084(2) Uani 1 1 d . .
H42C H 0.8837 1.1547 0.6332 0.101 Uiso 1 1 calc R U
H42D H 0.9092 1.2248 0.6464 0.101 Uiso 1 1 calc R U
C23C C 0.5861(3) 0.9795(3) 0.7271(3) 0.0671(18) Uani 1 1 d . .
H743 H 0.5612 1.0027 0.7175 0.080 Uiso 1 1 calc R U
C43D C 0.7947(3) 1.1208(4) 0.6920(3) 0.080(2) Uani 1 1 d . .
C49B C 0.8434(3) 0.9592(3) 0.1601(3) 0.0674(17) Uani 1 1 d . .
H190 H 0.8731 0.9375 0.1636 0.081 Uiso 1 1 calc R U
C27D C 1.1626(3) 1.4070(3) 0.9751(3) 0.078(2) Uani 1 1 d . .
H45C H 1.1815 1.3720 0.9601 0.093 Uiso 1 1 calc R U
H45D H 1.1785 1.4293 1.0169 0.093 Uiso 1 1 calc R U
C33A C 0.4179(3) 0.8744(5) 0.4302(4) 0.117(4) Uani 1 1 d . .
H72 H 0.3921 0.8469 0.4434 0.140 Uiso 1 1 calc R U
C45B C 0.7114(3) 1.0498(4) 0.1451(3) 0.077(2) Uani 1 1 d . .
H185 H 0.6707 1.0289 0.1272 0.092 Uiso 1 1 calc R U
C37D C 0.9424(4) 1.4984(3) 0.8539(3) 0.0720(19) Uani 1 1 d . .
H234 H 0.9000 1.4989 0.8539 0.086 Uiso 1 1 calc R U
C24B C 1.0083(3) 1.4239(3) 0.4930(2) 0.0642(17) Uani 1 1 d . .
H112 H 0.9849 1.4474 0.5192 0.077 Uiso 1 1 calc R U
C50A C 1.0015(3) 1.1611(3) 0.4428(3) 0.0552(15) Uani 1 1 d . .
H35 H 0.9819 1.1209 0.4184 0.066 Uiso 1 1 calc R U
C36B C 0.9655(3) 1.5557(3) 0.3249(3) 0.0705(18) Uani 1 1 d . .
H143 H 0.9484 1.5843 0.3158 0.085 Uiso 1 1 calc R U
C49A C 1.0637(3) 1.1821(3) 0.4424(2) 0.0603(16) Uani 1 1 d . .
H34 H 1.0869 1.1564 0.4184 0.072 Uiso 1 1 calc R U
C17A C 0.7223(3) 1.0922(3) 0.4596(2) 0.0706(19) Uani 1 1 d . .
H10C H 0.6986 1.1196 0.4846 0.085 Uiso 1 1 calc R U
H10D H 0.7085 1.0523 0.4624 0.085 Uiso 1 1 calc R U
C32A C 0.4628(3) 0.8565(4) 0.3926(4) 0.098(3) Uani 1 1 d . .
C47A C 1.0583(4) 1.2791(3) 0.5140(3) 0.080(2) Uani 1 1 d . .
H37 H 1.0772 1.3195 0.5385 0.096 Uiso 1 1 calc R U
C42B C 0.8097(3) 1.2098(3) 0.2171(2) 0.0624(18) Uani 1 1 d . .
H18E H 0.7882 1.2260 0.1927 0.075 Uiso 1 1 calc R U
H18F H 0.7985 1.2261 0.2573 0.075 Uiso 1 1 calc R U
C45C C 0.9702(3) 1.2680(3) 1.0416(2) 0.0579(16) Uani 1 1 d . .
H601 H 0.9884 1.3094 1.0627 0.069 Uiso 1 1 calc R U
C35A C 0.4533(3) 0.9756(4) 0.4294(3) 0.084(2) Uani 1 1 d . .
C17B C 0.8993(3) 1.2946(2) 0.2537(2) 0.0612(17) Uani 1 1 d . .
H20C H 0.8669 1.3166 0.2530 0.073 Uiso 1 1 calc R U
H20D H 0.9354 1.3115 0.2376 0.073 Uiso 1 1 calc R U
N28C N 0.5336(3) 0.8119(2) 0.7630(3) 0.0890(19) Uani 1 1 d . .
H28Z H 0.5053 0.8396 0.7677 0.107 Uiso 1 1 calc R U
C37A C 0.4918(3) 1.0717(4) 0.4256(3) 0.079(2) Uani 1 1 d . .
H79 H 0.4907 1.1129 0.4376 0.094 Uiso 1 1 calc R U
C27C C 0.5722(3) 0.8203(3) 0.7174(3) 0.085(2) Uani 1 1 d . .
H74C H 0.5468 0.8017 0.6789 0.102 Uiso 1 1 calc R U
H74D H 0.6063 0.7995 0.7156 0.102 Uiso 1 1 calc R U
C42D C 0.8143(3) 1.1878(3) 0.7120(3) 0.0730(19) Uani 1 1 d . .
H42E H 0.7964 1.2011 0.6830 0.088 Uiso 1 1 calc R U
H42F H 0.7985 1.2064 0.7496 0.088 Uiso 1 1 calc R U
C3B C 1.2696(3) 1.4299(3) 0.2617(3) 0.076(2) Uani 1 1 d . .
H13A H 1.2478 1.4323 0.2274 0.091 Uiso 1 1 calc R U
H13B H 1.3053 1.4123 0.2489 0.091 Uiso 1 1 calc R U
C38A C 0.5340(3) 1.0492(3) 0.3891(3) 0.0670(18) Uani 1 1 d . .
H78 H 0.5605 1.0751 0.3746 0.080 Uiso 1 1 calc R U
C36A C 0.4522(3) 1.0341(4) 0.4439(3) 0.084(2) Uani 1 1 d . .
H80 H 0.4223 1.0494 0.4678 0.101 Uiso 1 1 calc R U
C46D C 0.7597(3) 0.9971(4) 0.6573(3) 0.083(2) Uani 1 1 d . .
C35D C 1.0469(4) 1.5378(3) 0.8364(3) 0.073(2) Uani 1 1 d . .
C32D C 1.1664(4) 1.5280(3) 0.8319(3) 0.084(2) Uani 1 1 d . .
C49D C 0.8438(3) 0.9385(3) 0.6798(3) 0.100(3) Uani 1 1 d . .
H429 H 0.8735 0.9187 0.6877 0.119 Uiso 1 1 calc R U
C49C C 1.0753(3) 1.1410(3) 0.9686(3) 0.0661(18) Uani 1 1 d . .
H606 H 1.0987 1.1120 0.9520 0.079 Uiso 1 1 calc R U
C27A C 0.5757(3) 0.8559(3) 0.2060(3) 0.074(2) Uani 1 1 d . .
H50A H 0.5515 0.8401 0.1670 0.089 Uiso 1 1 calc R U
H50B H 0.6110 0.8366 0.2027 0.089 Uiso 1 1 calc R U
C33B C 1.1242(4) 1.5962(3) 0.2957(3) 0.087(2) Uani 1 1 d . .
H138 H 1.1498 1.6257 0.2847 0.104 Uiso 1 1 calc R U
C34B C 1.0656(4) 1.5965(3) 0.2998(3) 0.0714(19) Uani 1 1 d . .
H139 H 1.0491 1.6251 0.2900 0.086 Uiso 1 1 calc R U
C36D C 0.9831(4) 1.5383(3) 0.8386(3) 0.082(2) Uani 1 1 d . .
H235 H 0.9685 1.5679 0.8289 0.099 Uiso 1 1 calc R U
C29D C 1.2458(3) 1.4845(3) 0.9598(3) 0.085(2) Uani 1 1 d . .
H30A H 1.2509 1.5096 1.0020 0.102 Uiso 1 1 calc R U
H30B H 1.2742 1.4572 0.9533 0.102 Uiso 1 1 calc R U
C47B C 0.7390(3) 0.9564(3) 0.1259(3) 0.073(2) Uani 1 1 d . .
H188 H 0.6988 0.9349 0.1069 0.088 Uiso 1 1 calc R U
C45D C 0.7187(4) 1.0299(5) 0.6441(3) 0.098(3) Uani 1 1 d . .
H425 H 0.6796 1.0088 0.6223 0.117 Uiso 1 1 calc R U
C48A C 1.0931(3) 1.2429(4) 0.4786(3) 0.078(2) Uani 1 1 d . .
H36 H 1.1358 1.2582 0.4783 0.093 Uiso 1 1 calc R U
C48B C 0.7835(4) 0.9262(3) 0.1312(3) 0.084(2) Uani 1 1 d . .
H189 H 0.7741 0.8834 0.1155 0.101 Uiso 1 1 calc R U
C47D C 0.7451(4) 0.9345(5) 0.6391(4) 0.123(4) Uani 1 1 d . .
H431 H 0.7059 0.9121 0.6181 0.147 Uiso 1 1 calc R U
C44D C 0.7351(3) 1.0906(4) 0.6625(3) 0.086(2) Uani 1 1 d . .
H424 H 0.7070 1.1124 0.6558 0.103 Uiso 1 1 calc R U
C31B C 1.2128(3) 1.5476(3) 0.2976(3) 0.077(2) Uani 1 1 d . .
H15A H 1.2141 1.5250 0.2555 0.093 Uiso 1 1 calc R U
H15B H 1.2394 1.5885 0.3082 0.093 Uiso 1 1 calc R U
C29A C 0.4975(3) 0.7795(4) 0.2237(4) 0.108(3) Uani 1 1 d . .
700A H 0.5237 0.7502 0.2107 0.130 Uiso 1 1 calc R U
700B H 0.4699 0.7750 0.1894 0.130 Uiso 1 1 calc R U
C2B C 1.2917(3) 1.4916(3) 0.3076(3) 0.088(2) Uani 1 1 d . .
H13C H 1.3170 1.5182 0.2907 0.105 Uiso 1 1 calc R U
H13D H 1.3178 1.4897 0.3399 0.105 Uiso 1 1 calc R U
C34A C 0.4131(3) 0.9324(5) 0.4464(4) 0.110(3) Uani 1 1 d . .
H74 H 0.3820 0.9448 0.4700 0.132 Uiso 1 1 calc R U
C29B C 1.2450(3) 1.5148(3) 0.4297(3) 0.081(2) Uani 1 1 d . .
H13S H 1.2540 1.5399 0.4719 0.097 Uiso 1 1 calc R U
H13F H 1.2753 1.4894 0.4194 0.097 Uiso 1 1 calc R U
C31D C 1.2343(4) 1.5246(3) 0.8307(4) 0.110(3) Uani 1 1 d . .
H30C H 1.2426 1.5065 0.7897 0.132 Uiso 1 1 calc R U
H30D H 1.2610 1.5657 0.8482 0.132 Uiso 1 1 calc R U
C33D C 1.1477(5) 1.5746(4) 0.8190(4) 0.119(3) Uani 1 1 d . .
H237 H 1.1768 1.6031 0.8097 0.143 Uiso 1 1 calc R U
C34D C 1.0871(5) 1.5782(4) 0.8201(4) 0.099(3) Uani 1 1 d . .
H236 H 1.0732 1.6078 0.8098 0.119 Uiso 1 1 calc R U
C30B C 1.2508(3) 1.5535(3) 0.3959(3) 0.084(2) Uani 1 1 d . .
H13G H 1.2933 1.5788 0.4043 0.101 Uiso 1 1 calc R U
H13H H 1.2222 1.5806 0.4080 0.101 Uiso 1 1 calc R U
C5C C 0.6824(3) 0.7777(3) 0.8774(3) 0.085(2) Uani 1 1 d . .
H70A H 0.6962 0.7402 0.8717 0.102 Uiso 1 1 calc R U
H70B H 0.6804 0.7978 0.9197 0.102 Uiso 1 1 calc R U
C48D C 0.7862(4) 0.9052(4) 0.6510(5) 0.124(4) Uani 1 1 d . .
H430 H 0.7756 0.8627 0.6399 0.149 Uiso 1 1 calc R U
C30D C 1.2605(4) 1.5227(4) 0.9265(4) 0.104(3) Uani 1 1 d . .
H30E H 1.3046 1.5438 0.9370 0.125 Uiso 1 1 calc R U
H30F H 1.2360 1.5536 0.9378 0.125 Uiso 1 1 calc R U
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
C53A O2A Zn1A 103.2(4) .
O3A C53A O2A 123.4(6) .
O3A C53A O1A 111.4(6) .
O2A C53A O1A 120.9(8) .
O5 N2 O4 123.7(11) .
O5 N2 O6 126.6(10) .
O4 N2 O6 109.7(11) .
C31C N1C C2C 113.2(9) .
C31C N1C C30C 110.9(8) .
C2C N1C C30C 112.2(9) .
C31C N1C Zn1C 107.2(7) .
C2C N1C Zn1C 107.9(5) .
C30C N1C Zn1C 105.0(5) .
N4A C3A C2A 109.5(5) .
N4D C3D C2D 107.2(5) .
N28C C29C C30C 108.2(7) .
N1A C2A C3A 109.7(6) .
N1D C2D C3D 109.1(6) .
N1C C30C C29C 109.4(7) .
N4C C3C C2C 108.6(7) .
N1C C2C C3C 112.1(7) .
N1A C31A C32A 112.1(7) .
C38C C39C C40C 120.9(7) .
C39C C38C C37C 121.6(7) .
C36C C37C C38C 120.9(8) .
C34C C35C C36C 125.0(9) .
C34C C35C C40C 116.8(10) .
C36C C35C C40C 118.0(7) .
C34C C33C C32C 117.5(8) .
C37C C36C C35C 121.0(8) .
C33C C34C C35C 122.5(10) .
N41C C40C C39C 121.8(7) .
N41C C40C C35C 120.7(7) .
C39C C40C C35C 117.4(8) .
N41C C32C C33C 122.5(9) .
N41C C32C C31C 116.7(9) .
C33C C32C C31C 120.7(8) .
N1C C31C C32C 112.1(8) .
O10 N4 O11 133.4(11) .
O10 N4 O12 103.8(10) .
O11 N4 O12 109.5(11) .
O9 N3 O7 127.2(12) .
O9 N3 O8 114.8(13) .
O7 N3 O8 118.0(13) .
O12 O12 N4 161.5(19) 2_755
O2 N1 O3 124.2(8) .
O2 N1 O1 115.4(7) .
O3 N1 O1 119.0(5) .
O6A Zn2B N13B 107.03(14) .
O6A Zn2B N19B 102.94(14) .
N13B Zn2B N19B 109.71(16) .
O6A Zn2B N16B 163.52(16) .
N13B Zn2B N16B 86.21(15) .
N19B Zn2B N16B 80.98(15) .
O6A Zn2B N52B 94.83(14) .
N13B Zn2B N52B 91.96(15) .
N19B Zn2B N52B 146.02(16) .
N16B Zn2B N52B 74.51(17) .
O6C Zn2D N13D 108.52(16) .
O6C Zn2D N19D 99.29(14) .
N13D Zn2D N19D 109.93(16) .
O6C Zn2D N16D 165.22(17) .
N13D Zn2D N16D 85.28(17) .
N19D Zn2D N16D 80.23(17) .
O6C Zn2D N52D 96.89(17) .
N13D Zn2D N52D 95.22(16) .
N19D Zn2D N52D 143.66(17) .
N16D Zn2D N52D 76.1(2) .
O4C Zn2C N13C 106.45(15) .
O4C Zn2C N16C 160.64(15) .
N13C Zn2C N16C 86.16(16) .
O4C Zn2C N19C 107.61(15) .
N13C Zn2C N19C 107.25(16) .
N16C Zn2C N19C 81.62(17) .
O4C Zn2C O5C 60.51(12) .
N13C Zn2C O5C 163.04(14) .
N16C Zn2C O5C 103.92(14) .
N19C Zn2C O5C 87.92(14) .
O4C Zn2C N52C 91.86(14) .
N13C Zn2C N52C 91.55(15) .
N16C Zn2C N52C 72.81(17) .
N19C Zn2C N52C 147.14(16) .
O5C Zn2C N52C 78.80(13) .
O4C Zn2C C54C 31.26(14) .
N13C Zn2C C54C 136.08(16) .
N16C Zn2C C54C 131.71(17) .
N19C Zn2C C54C 100.62(16) .
O5C Zn2C C54C 29.40(13) .
N52C Zn2C C54C 82.26(15) .
O4A Zn2A N13A 105.62(16) .
O4A Zn2A N16A 168.17(19) .
N13A Zn2A N16A 84.93(19) .
O4A Zn2A N19A 100.83(14) .
N13A Zn2A N19A 108.42(18) .
N16A Zn2A N19A 80.35(17) .
O4A Zn2A N52A 97.61(16) .
N13A Zn2A N52A 96.72(17) .
N16A Zn2A N52A 75.47(19) .
N19A Zn2A N52A 143.20(18) .
N28B Zn1B O2B 117.47(17) .
N28B Zn1B N1B 86.0(2) .
O2B Zn1B N1B 154.4(2) .
N28B Zn1B N4B 111.6(2) .
O2B Zn1B N4B 96.42(16) .
N1B Zn1B N4B 82.86(19) .
N28B Zn1B N41B 95.4(2) .
O2B Zn1B N41B 89.90(16) .
N1B Zn1B N41B 77.1(2) .
N4B Zn1B N41B 145.00(18) .
N28B Zn1B O1B 168.22(17) .
O2B Zn1B O1B 55.44(14) .
N1B Zn1B O1B 99.6(2) .
N4B Zn1B O1B 79.50(17) .
N41B Zn1B O1B 75.98(16) .
N28D Zn1D O2D 118.87(19) .
N28D Zn1D N4D 109.0(2) .
O2D Zn1D N4D 96.56(17) .
N28D Zn1D N1D 85.7(2) .
O2D Zn1D N1D 153.9(2) .
N4D Zn1D N1D 82.3(2) .
N28D Zn1D N41D 94.7(2) .
O2D Zn1D N41D 91.31(18) .
N4D Zn1D N41D 147.12(19) .
N1D Zn1D N41D 76.9(2) .
N28D Zn1D O1D 167.88(18) .
O2D Zn1D O1D 54.83(17) .
N4D Zn1D O1D 82.73(17) .
N1D Zn1D O1D 99.3(2) .
N41D Zn1D O1D 75.92(18) .
N28A Zn1A N1A 85.1(3) .
N28A Zn1A O2A 122.78(19) .
N1A Zn1A O2A 150.4(3) .
N28A Zn1A N4A 110.6(2) .
N1A Zn1A N4A 83.7(2) .
O2A Zn1A N4A 94.15(16) .
N28A Zn1A N41A 93.9(2) .
N1A Zn1A N41A 77.3(2) .
O2A Zn1A N41A 89.8(2) .
N4A Zn1A N41A 147.5(2) .
N28C Zn1C O2C 119.8(2) .
N28C Zn1C N1C 85.9(3) .
O2C Zn1C N1C 152.1(3) .
N28C Zn1C N4C 111.1(3) .
O2C Zn1C N4C 96.04(18) .
N1C Zn1C N4C 83.2(2) .
N28C Zn1C N41C 92.1(2) .
O2C Zn1C N41C 90.3(2) .
N1C Zn1C N41C 77.0(3) .
N4C Zn1C N41C 148.3(2) .
N28C Zn1C O1C 168.3(2) .
O2C Zn1C O1C 55.44(17) .
N1C Zn1C O1C 97.2(3) .
N4C Zn1C O1C 80.6(2) .
N41C Zn1C O1C 77.66(19) .
C54A O6A Zn2B 107.1(3) .
C54C O4C Zn2C 99.1(3) .
C54A O4A Zn2A 116.2(3) .
C54C O6C Zn2D 122.1(3) .
C12A N13A C14A 110.6(5) .
C12A N13A Zn2A 122.4(3) .
C14A N13A Zn2A 107.3(4) .
C12B N13B C14B 112.6(4) .
C12B N13B Zn2B 123.8(3) .
C14B N13B Zn2B 104.3(3) .
C53B O2B Zn1B 101.9(3) .
C20D N19D C18D 112.0(4) .
C20D N19D Zn2D 116.5(3) .
C18D N19D Zn2D 107.6(3) .
O5C C54C O6C 125.3(5) .
O5C C54C O4C 118.5(4) .
O6C C54C O4C 116.1(4) .
O5C C54C Zn2C 69.3(3) .
O6C C54C Zn2C 164.5(4) .
O4C C54C Zn2C 49.6(2) .
C54C O5C Zn2C 81.3(3) .
C53D O2D Zn1D 103.2(4) .
C18C N19C C20C 113.7(4) .
C18C N19C Zn2C 102.4(3) .
C20C N19C Zn2C 115.3(3) .
C53C O2C Zn1C 100.8(4) .
C14C N13C C12C 112.7(4) .
C14C N13C Zn2C 105.3(3) .
C12C N13C Zn2C 123.8(3) .
C18B N19B C20B 112.9(4) .
C18B N19B Zn2B 105.1(3) .
C20B N19B Zn2B 116.4(3) .
C20A N19A C18A 110.7(4) .
C20A N19A Zn2A 116.4(3) .
C18A N19A Zn2A 106.5(3) .
C43C N52C C51C 117.8(5) .
C43C N52C Zn2C 108.3(4) .
C51C N52C Zn2C 131.6(4) .
C43D N52D C51D 120.0(6) .
C43D N52D Zn2D 111.9(5) .
C51D N52D Zn2D 128.1(4) .
O6A C54A O4A 118.6(5) .
O6A C54A O5A 122.0(5) .
O4A C54A O5A 119.4(5) .
C43B N52B C51B 118.8(5) .
C43B N52B Zn2B 110.0(4) .
C51B N52B Zn2B 130.9(4) .
C14D N13D C12D 113.2(4) .
C14D N13D Zn2D 105.8(3) .
C12D N13D Zn2D 122.1(3) .
C42A N16A C15A 111.0(5) .
C42A N16A C17A 111.9(5) .
C15A N16A C17A 110.3(5) .
C42A N16A Zn2A 108.2(4) .
C15A N16A Zn2A 103.9(4) .
C17A N16A Zn2A 111.3(3) .
C17D N16D C42D 114.5(5) .
C17D N16D C15D 109.8(5) .
C42D N16D C15D 113.3(5) .
C17D N16D Zn2D 109.4(3) .
C42D N16D Zn2D 107.6(4) .
C15D N16D Zn2D 101.3(4) .
C43A N52A C51A 119.2(5) .
C43A N52A Zn2A 113.1(4) .
C51A N52A Zn2A 127.5(4) .
C17C N16C C42C 111.8(4) .
C17C N16C C15C 110.1(4) .
C42C N16C C15C 111.1(4) .
C17C N16C Zn2C 109.4(3) .
C42C N16C Zn2C 109.8(3) .
C15C N16C Zn2C 104.4(3) .
C42B N16B C15B 112.0(4) .
C42B N16B C17B 112.0(5) .
C15B N16B C17B 109.7(4) .
C42B N16B Zn2B 109.0(3) .
C15B N16B Zn2B 103.9(3) .
C17B N16B Zn2B 109.8(3) .
C53B O1B Zn1B 85.9(3) .
C53C O1C Zn1C 82.9(4) .
C26A C21A C22A 118.9(5) .
C26A C21A C20A 120.5(5) .
C22A C21A C20A 120.6(5) .
C23B C22B C21B 120.4(5) .
C23B C22B C20B 122.8(5) .
C21B C22B C20B 116.8(5) .
C9B C10B C11B 119.6(5) .
C9B C10B C12B 119.4(5) .
C11B C10B C12B 120.8(5) .
C9C C10C C11C 117.9(5) .
C9C C10C C12C 122.0(5) .
C11C C10C C12C 120.0(6) .
C6D C7D C8D 120.4(5) .
N19B C20B C22B 114.0(4) .
C22C C21C C26C 120.6(5) .
C22C C21C C20C 121.2(5) .
C26C C21C C20C 118.2(5) .
O3B C53B O1B 123.2(6) .
O3B C53B O2B 120.4(5) .
O1B C53B O2B 116.4(5) .
N13D C14D C15D 108.6(5) .
C5A N4A C3A 106.0(5) .
C5A N4A Zn1A 124.3(4) .
C3A N4A Zn1A 103.8(4) .
N19D C20D C21D 113.6(4) .
C11A C10A C9A 118.0(5) .
C11A C10A C12A 119.5(5) .
C9A C10A C12A 122.2(5) .
C5B N4B C3B 109.0(5) .
C5B N4B Zn1B 123.5(4) .
C3B N4B Zn1B 105.0(3) .
N13A C14A C15A 106.3(5) .
C32B N41B C40B 118.5(5) .
C32B N41B Zn1B 111.1(4) .
C40B N41B Zn1B 130.1(3) .
C25D C26D C21D 121.4(6) .
O3C C53C O2C 119.1(6) .
O3C C53C O1C 120.1(7) .
O2C C53C O1C 120.7(7) .
C9D C10D C11D 117.8(5) .
C9D C10D C12D 121.9(5) .
C11D C10D C12D 120.1(5) .
C49B C50B C51B 117.9(6) .
C21A C26A C25A 122.9(5) .
N13B C12B C10B 115.2(4) .
N52C C51C C46C 122.1(6) .
N52C C51C C50C 118.8(5) .
C46C C51C C50C 119.1(5) .
C51C C46C C47C 118.5(6) .
C51C C46C C45C 117.2(6) .
C47C C46C C45C 124.2(6) .
C22D C21D C26D 119.3(5) .
C22D C21D C20D 122.5(5) .
C26D C21D C20D 118.1(5) .
C6B C7B C8B 120.9(5) .
C10D C11D C6D 120.5(5) .
C8A C7A C6A 119.1(5) .
C53D O1D Zn1D 84.0(4) .
C31B N1B C30B 115.0(5) .
C31B N1B C2B 113.5(5) .
C30B N1B C2B 110.6(6) .
C31B N1B Zn1B 106.3(4) .
C30B N1B Zn1B 103.2(3) .
C2B N1B Zn1B 107.3(4) .
C7D C6D C11D 120.0(5) .
C7D C6D C5D 124.0(5) .
C11D C6D C5D 115.8(5) .
C8A C9A C10A 121.2(5) .
N19C C20C C21C 113.2(4) .
C9B C8B C7B 119.0(5) .
C10D C12D N13D 115.4(5) .
N52B C51B C46B 123.0(6) .
N52B C51B C50B 117.6(5) .
C46B C51B C50B 119.3(6) .
C7A C6A C11A 119.5(5) .
C7A C6A C5A 123.3(5) .
C11A C6A C5A 116.9(5) .
C24A C25A C26A 116.9(6) .
C24A C25A C27A 120.7(5) .
C26A C25A C27A 122.3(5) .
N13C C14C C15C 107.7(4) .
C9C C8C C7C 119.8(6) .
C22B C21B C26B 118.0(6) .
C8D C9D C10D 121.8(5) .
N41B C40B C35B 121.6(5) .
N41B C40B C39B 119.6(5) .
C35B C40B C39B 118.8(6) .
C21C C22C C23C 121.0(5) .
C45B C46B C47B 120.2(7) .
C45B C46B C51B 118.2(7) .
C47B C46B C51B 121.5(7) .
C9D C8D C7D 119.3(5) .
C45A C46A C51A 120.9(6) .
C45A C46A C47A 120.2(7) .
C51A C46A C47A 118.9(7) .
N16C C15C C14C 109.8(4) .
C10A C11A C6A 120.5(5) .
N52D C51D C46D 123.8(7) .
N52D C51D C50D 120.3(5) .
C46D C51D C50D 115.8(7) .
C21D C22D C23D 120.0(6) .
C29D N28D C27D 111.2(5) .
C29D N28D Zn1D 105.5(4) .
C27D N28D Zn1D 123.5(4) .
C7C C6C C11C 119.8(6) .
C7C C6C C5C 123.0(6) .
C11C C6C C5C 117.2(7) .
C50A C51A C46A 121.4(6) .
C50A C51A N52A 119.4(5) .
C46A C51A N52A 119.1(6) .
C17C C18C N19C 109.4(4) .
N16C C17C C18C 110.4(4) .
N41D C40D C35D 120.0(6) .
N41D C40D C39D 121.0(5) .
C35D C40D C39D 119.1(6) .
N4D C5D C6D 114.6(5) .
C9A C8A C7A 121.6(5) .
N19A C18A C17A 105.8(5) .
C6C C7C C8C 120.3(6) .
C24D C23D C22D 120.6(6) .
C48C C47C C46C 122.4(6) .
C23A C22A C21A 121.0(6) .
C32D N41D C40D 119.9(6) .
C32D N41D Zn1D 111.2(5) .
C40D N41D Zn1D 127.7(4) .
C6C C11C C10C 120.2(6) .
N52C C43C C44C 123.3(5) .
N52C C43C C42C 118.0(5) .
C44C C43C C42C 118.7(5) .
C5D N4D C3D 105.4(5) .
C5D N4D Zn1D 121.9(4) .
C3D N4D Zn1D 104.5(4) .
C6B C11B C10B 121.2(5) .
N41B C32B C33B 120.8(6) .
N41B C32B C31B 117.8(5) .
C33B C32B C31B 121.4(6) .
C22A C23A C24A 119.3(5) .
C15B C14B N13B 110.1(4) .
C36B C37B C38B 115.8(6) .
C29A N28A C27A 112.6(6) .
C29A N28A Zn1A 104.5(4) .
C27A N28A Zn1A 121.7(4) .
C8B C9B C10B 120.3(5) .
C39B C38B C37B 123.1(6) .
C49D C50D C51D 122.5(7) .
N52B C43B C44B 119.3(6) .
N52B C43B C42B 117.6(5) .
C44B C43B C42B 123.1(6) .
C24C C25C C26C 119.7(6) .
C24C C25C C27C 120.1(5) .
C26C C25C C27C 120.2(6) .
C22B C23B C24B 122.8(6) .
N19D C18D C17D 108.0(4) .
C27B N28B C29B 111.5(5) .
C27B N28B Zn1B 125.2(4) .
C29B N28B Zn1B 103.3(4) .
C11B C6B C7B 119.1(5) .
C11B C6B C5B 118.8(5) .
C7B C6B C5B 122.0(5) .
N13A C12A C10A 114.8(5) .
C38A C39A C40A 121.0(6) .
N16B C15B C14B 111.2(4) .
C32A N41A C40A 119.1(6) .
C32A N41A Zn1A 112.0(6) .
C40A N41A Zn1A 128.7(4) .
N19A C20A C21A 112.3(4) .
N41A C40A C39A 120.9(6) .
N41A C40A C35A 124.0(6) .
C39A C40A C35A 115.0(7) .
O3D C53D O2D 120.0(6) .
O3D C53D O1D 122.4(7) .
O2D C53D O1D 117.5(6) .
C21C C26C C25C 119.6(6) .
C23D C24D C25D 122.2(6) .
N28B C27B C26B 110.9(5) .
C45C C44C C43C 120.8(6) .
C8C C9C C10C 121.9(6) .
C10C C12C N13C 114.6(4) .
C24B C25B C26B 119.8(5) .
N1A C30A C29A 108.6(6) .
N19B C18B C17B 109.4(4) .
N16C C42C C43C 111.9(5) .
C24D C25D C26D 116.5(6) .
C24D C25D C27D 121.2(6) .
C26D C25D C27D 122.3(6) .
N16A C42A C43A 112.8(6) .
N52A C43A C44A 122.3(6) .
N52A C43A C42A 117.2(6) .
C44A C43A C42A 120.2(7) .
C23A C24A C25A 121.0(5) .
N4B C5B C6B 116.7(5) .
N16D C17D C18D 110.0(4) .
C38B C39B C40B 120.0(5) .
C49C C50C C51C 118.6(6) .
N16A C15A C14A 110.6(5) .
C45B C44B C43B 120.2(7) .
C38D C39D C40D 120.3(6) .
C5C N4C C3C 107.0(5) .
C5C N4C Zn1C 123.3(4) .
C3C N4C Zn1C 103.5(4) .
C34B C35B C36B 122.7(6) .
C34B C35B C40B 117.2(6) .
C36B C35B C40B 120.0(6) .
C39D C38D C37D 122.8(6) .
C25C C24C C23C 121.6(5) .
C32C N41C C40C 119.7(8) .
C32C N41C Zn1C 111.4(6) .
C40C N41C Zn1C 128.3(4) .
C25B C26B C21B 120.0(6) .
C25B C26B C27B 119.6(5) .
C21B C26B C27B 120.4(6) .
N4A C5A C6A 113.5(4) .
C30A N1A C31A 110.2(7) .
C30A N1A C2A 112.9(8) .
C31A N1A C2A 112.4(7) .
C30A N1A Zn1A 105.5(4) .
C31A N1A Zn1A 105.6(6) .
C2A N1A Zn1A 109.7(4) .
C45A C44A C43A 120.0(7) .
C47C C48C C49C 117.5(6) .
C44A C45A C46A 118.0(7) .
C31D N1D C2D 114.5(6) .
C31D N1D C30D 113.7(7) .
C2D N1D C30D 106.0(7) .
C31D N1D Zn1D 109.3(5) .
C2D N1D Zn1D 109.5(4) .
C30D N1D Zn1D 103.3(4) .
C14D C15D N16D 112.3(5) .
C24C C23C C22C 117.4(5) .
N52D C43D C44D 121.2(8) .
N52D C43D C42D 118.8(6) .
C44D C43D C42D 119.9(7) .
C50B C49B C48B 122.9(7) .
C25D C27D N28D 109.4(5) .
C34A C33A C32A 117.3(8) .
C44B C45B C46B 120.4(7) .
C36D C37D C38D 117.3(7) .
C23B C24B C25B 118.8(6) .
C51A C50A C49A 120.9(6) .
C35B C36B C37B 122.3(6) .
C50A C49A C48A 119.6(7) .
N16A C17A C18A 109.6(4) .
N41A C32A C33A 124.1(8) .
N41A C32A C31A 116.8(7) .
C33A C32A C31A 119.0(7) .
C48A C47A C46A 120.3(7) .
N16B C42B C43B 111.1(5) .
C44C C45C C46C 118.6(6) .
C36A C35A C34A 126.5(8) .
C36A C35A C40A 120.7(6) .
C34A C35A C40A 112.7(8) .
N16B C17B C18B 108.1(4) .
C27C N28C C29C 110.6(6) .
C27C N28C Zn1C 124.1(4) .
C29C N28C Zn1C 104.8(5) .
C36A C37A C38A 119.1(7) .
N28C C27C C25C 111.4(6) .
N16D C42D C43D 111.3(6) .
N4B C3B C2B 110.3(5) .
C39A C38A C37A 121.6(6) .
C37A C36A C35A 122.5(7) .
C51D C46D C47D 121.8(8) .
C51D C46D C45D 115.3(8) .
C47D C46D C45D 122.9(8) .
C34D C35D C40D 120.6(8) .
C34D C35D C36D 121.9(7) .
C40D C35D C36D 117.5(6) .
N41D C32D C33D 121.6(8) .
N41D C32D C31D 119.2(6) .
C33D C32D C31D 119.1(7) .
C50D C49D C48D 120.4(8) .
C50C C49C C48C 123.8(6) .
N28A C27A C25A 110.7(6) .
C34B C33B C32B 120.5(7) .
C33B C34B C35B 121.1(6) .
C37D C36D C35D 122.9(7) .
C30D C29D N28D 109.8(6) .
C46B C47B C48B 118.3(7) .
C44D C45D C46D 120.7(7) .
C47A C48A C49A 118.9(7) .
C47B C48B C49B 120.0(7) .
C48D C47D C46D 120.8(8) .
C45D C44D C43D 118.8(8) .
N1B C31B C32B 112.1(5) .
N28A C29A C30A 109.6(7) .
C3B C2B N1B 110.4(5) .
C33A C34A C35A 122.6(8) .
C30B C29B N28B 110.5(6) .
N1D C31D C32D 110.8(6) .
C34D C33D C32D 119.5(8) .
C33D C34D C35D 118.4(8) .
C29B C30B N1B 111.6(5) .
N4C C5C C6C 115.6(5) .
C47D C48D C49D 118.6(8) .
C29D C30D N1D 113.6(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3A C53A 1.188(8) .
O2A C53A 1.223(7) .
O2A Zn1A 2.123(4) .
O1A C53A 1.233(7) .
N2 O5 1.262(12) .
N2 O4 1.291(9) .
N2 O6 1.307(10) .
N1C C31C 1.405(13) .
N1C C2C 1.477(10) .
N1C C30C 1.484(11) .
N1C Zn1C 2.153(6) .
C3A N4A 1.504(7) .
C3A C2A 1.570(9) .
C3D N4D 1.519(7) .
C3D C2D 1.557(9) .
C29C N28C 1.521(8) .
C29C C30C 1.544(12) .
C2A N1A 1.493(9) .
C2D N1D 1.464(9) .
C3C N4C 1.509(9) .
C3C C2C 1.525(10) .
C31A N1A 1.482(11) .
C31A C32A 1.517(12) .
C39C C38C 1.339(9) .
C39C C40C 1.379(8) .
C38C C37C 1.423(8) .
C37C C36C 1.297(10) .
C35C C34C 1.373(11) .
C35C C36C 1.415(12) .
C35C C40C 1.491(11) .
C33C C34C 1.312(14) .
C33C C32C 1.489(14) .
C40C N41C 1.335(9) .
C32C N41C 1.298(9) .
C32C C31C 1.562(14) .
O3 N1 1.247(6) .
O2 N1 1.185(7) .
O1 N1 1.621(13) .
N4 O10 1.213(10) .
N4 O11 1.212(10) .
N4 O12 1.446(10) .
N3 O9 1.214(11) .
N3 O7 1.320(13) .
N3 O8 1.342(11) .
O12 O12 1.078(17) 2_755
Zn2B O6A 1.951(3) .
Zn2B N13B 2.073(4) .
Zn2B N19B 2.138(4) .
Zn2B N16B 2.149(4) .
Zn2B N52B 2.306(4) .
Zn2D O6C 1.948(3) .
Zn2D N13D 2.071(4) .
Zn2D N19D 2.145(4) .
Zn2D N16D 2.185(4) .
Zn2D N52D 2.256(5) .
Zn2C O4C 1.955(3) .
Zn2C N13C 2.075(4) .
Zn2C N16C 2.118(4) .
Zn2C N19C 2.176(4) .
Zn2C O5C 2.397(3) .
Zn2C N52C 2.404(4) .
Zn2C C54C 2.533(5) .
Zn2A O4A 1.940(3) .
Zn2A N13A 2.029(5) .
Zn2A N16A 2.148(5) .
Zn2A N19A 2.167(4) .
Zn2A N52A 2.241(5) .
Zn1B N28B 2.077(5) .
Zn1B O2B 2.109(4) .
Zn1B N1B 2.157(5) .
Zn1B N4B 2.163(5) .
Zn1B N41B 2.190(4) .
Zn1B O1B 2.455(4) .
Zn1D N28D 2.039(6) .
Zn1D O2D 2.082(4) .
Zn1D N4D 2.135(5) .
Zn1D N1D 2.160(5) .
Zn1D N41D 2.187(5) .
Zn1D O1D 2.478(5) .
Zn1A N28A 2.062(5) .
Zn1A N1A 2.131(6) .
Zn1A N4A 2.162(5) .
Zn1A N41A 2.229(6) .
Zn1C N28C 2.059(6) .
Zn1C O2C 2.109(4) .
Zn1C N4C 2.163(5) .
Zn1C N41C 2.222(6) .
Zn1C O1C 2.461(5) .
O6A C54A 1.263(5) .
O4C C54C 1.331(6) .
O4A C54A 1.271(6) .
O6C C54C 1.275(5) .
N13A C12A 1.492(7) .
N13A C14A 1.498(6) .
N13B C12B 1.493(6) .
N13B C14B 1.508(6) .
O2B C53B 1.268(6) .
N19D C20D 1.469(6) .
N19D C18D 1.464(6) .
C54C O5C 1.258(6) .
O2D C53D 1.241(7) .
N19C C18C 1.485(6) .
N19C C20C 1.489(6) .
O2C C53C 1.214(7) .
N13C C14C 1.478(6) .
N13C C12C 1.485(6) .
N19B C18B 1.472(6) .
N19B C20B 1.475(6) .
N19A C20A 1.455(6) .
N19A C18A 1.516(7) .
N52C C43C 1.284(6) .
N52C C51C 1.389(7) .
N52D C43D 1.316(8) .
N52D C51D 1.336(7) .
C54A O5A 1.274(6) .
N52B C43B 1.354(7) .
N52B C51B 1.364(7) .
N13D C14D 1.470(7) .
N13D C12D 1.491(7) .
O3C C53C 1.190(7) .
N16A C42A 1.453(8) .
N16A C15A 1.475(7) .
N16A C17A 1.483(7) .
N16D C17D 1.468(7) .
N16D C42D 1.472(8) .
N16D C15D 1.519(7) .
N52A C43A 1.288(7) .
N52A C51A 1.433(7) .
N16C C17C 1.464(7) .
N16C C42C 1.470(7) .
N16C C15C 1.484(6) .
N16B C42B 1.450(7) .
N16B C15B 1.490(6) .
N16B C17B 1.493(7) .
O1B C53B 1.256(6) .
O1C C53C 1.258(7) .
C21A C26A 1.350(7) .
C21A C22A 1.390(7) .
C21A C20A 1.542(7) .
C22B C23B 1.353(7) .
C22B C21B 1.404(7) .
C22B C20B 1.506(7) .
C10B C9B 1.378(7) .
C10B C11B 1.402(7) .
C10B C12B 1.512(7) .
C10C C9C 1.366(7) .
C10C C11C 1.429(8) .
C10C C12C 1.477(7) .
C7D C6D 1.343(7) .
C7D C8D 1.404(7) .
O3B C53B 1.184(6) .
C21C C22C 1.361(7) .
C21C C26C 1.371(7) .
C21C C20C 1.512(7) .
C14D C15D 1.481(8) .
N4A C5A 1.475(7) .
C20D C21D 1.505(7) .
C10A C11A 1.400(7) .
C10A C9A 1.402(7) .
C10A C12A 1.500(7) .
N4B C5B 1.463(7) .
N4B C3B 1.482(7) .
C14A C15A 1.522(9) .
N41B C32B 1.349(7) .
N41B C40B 1.371(7) .
C26D C25D 1.403(8) .
C26D C21D 1.402(7) .
C10D C9D 1.388(7) .
C10D C11D 1.392(7) .
C10D C12D 1.484(8) .
C50B C49B 1.317(8) .
C50B C51B 1.435(8) .
C26A C25A 1.396(7) .
C51C C46C 1.412(7) .
C51C C50C 1.421(8) .
C46C C47C 1.420(8) .
C46C C45C 1.448(8) .
C21D C22D 1.366(7) .
C7B C6B 1.373(7) .
C7B C8B 1.418(7) .
C11D C6D 1.411(8) .
C7A C8A 1.374(7) .
C7A C6A 1.403(7) .
O1D C53D 1.250(7) .
N1B C31B 1.454(8) .
N1B C30B 1.496(8) .
N1B C2B 1.535(8) .
C6D C5D 1.535(7) .
C9A C8A 1.361(8) .
C8B C9B 1.374(7) .
C51B C46B 1.412(8) .
C6A C11A 1.407(8) .
C6A C5A 1.533(7) .
C25A C24A 1.397(8) .
C25A C27A 1.491(8) .
C14C C15C 1.560(7) .
C8C C9C 1.355(8) .
C8C C7C 1.403(8) .
C21B C26B 1.428(8) .
C9D C8D 1.372(7) .
C40B C35B 1.414(8) .
C40B C39B 1.419(7) .
C22C C23C 1.424(8) .
C46B C45B 1.370(9) .
C46B C47B 1.372(9) .
C46A C45A 1.392(9) .
C46A C51A 1.396(8) .
C46A C47A 1.406(9) .
O3D C53D 1.188(7) .
C51D C46D 1.382(9) .
C51D C50D 1.399(9) .
C22D C23D 1.369(7) .
N28D C29D 1.517(7) .
N28D C27D 1.527(8) .
C6C C7C 1.359(9) .
C6C C11C 1.381(8) .
C6C C5C 1.537(8) .
C51A C50A 1.354(8) .
C18C C17C 1.475(7) .
C40D N41D 1.381(8) .
C40D C35D 1.397(8) .
C40D C39D 1.410(8) .
C5D N4D 1.482(7) .
C18A C17A 1.547(7) .
C23D C24D 1.371(8) .
C47C C48C 1.344(9) .
C22A C23A 1.369(7) .
N41D C32D 1.305(8) .
C43C C44C 1.439(8) .
C43C C42C 1.516(8) .
C11B C6B 1.362(7) .
C32B C33B 1.416(9) .
C32B C31B 1.470(8) .
C23A C24A 1.391(8) .
C14B C15B 1.501(7) .
C37B C36B 1.403(8) .
C37B C38B 1.440(8) .
N28A C29A 1.466(8) .
N28A C27A 1.487(8) .
C38B C39B 1.356(8) .
C50D C49D 1.365(9) .
C43B C44B 1.460(9) .
C43B C42B 1.482(8) .
C25C C24C 1.363(8) .
C25C C26C 1.413(7) .
C25C C27C 1.494(8) .
C23B C24B 1.382(7) .
C18D C17D 1.532(7) .
N28B C27B 1.439(7) .
N28B C29B 1.515(7) .
C6B C5B 1.506(7) .
C39A C38A 1.370(8) .
C39A C40A 1.425(8) .
N41A C32A 1.295(8) .
N41A C40A 1.329(8) .
C40A C35A 1.465(9) .
C24D C25D 1.382(8) .
C27B C26B 1.531(8) .
C44C C45C 1.308(8) .
C25B C24B 1.397(8) .
C25B C26B 1.402(8) .
C30A N1A 1.438(9) .
C30A C29A 1.540(11) .
C18B C17B 1.500(7) .
C25D C27D 1.472(8) .
C42A C43A 1.485(8) .
C43A C44A 1.427(8) .
C50C C49C 1.353(8) .
C44B C45B 1.357(10) .
C39D C38D 1.351(8) .
N4C C5C 1.455(7) .
C35B C34B 1.396(8) .
C35B C36B 1.396(8) .
C38D C37D 1.386(8) .
C24C C23C 1.389(8) .
C44A C45A 1.380(9) .
C48C C49C 1.407(8) .
N1D C31D 1.422(9) .
N1D C30D 1.489(9) .
C43D C44D 1.410(9) .
C43D C42D 1.495(10) .
C49B C48B 1.425(9) .
C33A C34A 1.357(12) .
C33A C32A 1.418(11) .
C37D C36D 1.359(9) .
C50A C49A 1.380(8) .
C49A C48A 1.430(9) .
C47A C48A 1.389(9) .
C35A C36A 1.354(10) .
C35A C34A 1.433(10) .
N28C C27C 1.487(9) .
C37A C36A 1.350(9) .
C37A C38A 1.386(8) .
C3B C2B 1.496(8) .
C46D C47D 1.395(11) .
C46D C45D 1.434(11) .
C35D C34D 1.376(10) .
C35D C36D 1.429(10) .
C32D C33D 1.425(10) .
C32D C31D 1.535(10) .
C49D C48D 1.384(10) .
C33B C34B 1.315(9) .
C29D C30D 1.449(10) .
C47B C48B 1.382(10) .
C45D C44D 1.353(10) .
C47D C48D 1.360(12) .
C29B C30B 1.461(9) .
C33D C34D 1.373(11) .
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 0.000 0.009 293 105 ' '
2 0.500 0.500 0.170 4226 1847 ' '
