#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060598.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_7060598
loop_
_publ_author_name
'Gee, William J.'
'Wells, Stephen A.'
'Teat, Simon J.'
'Raithby, Paul R.'
'Burrows, Andrew D.'
_publ_section_title
;
 Using geometric simulation software ‘GASP’ to model
 conformational flexibility in a family of zinc metal--organic frameworks
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8728
_journal_page_last               8737
_journal_paper_doi               10.1039/D1NJ01158H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C42 H25 N3 O6 Zn, C2 H3 N O, C3 N O, 2(C3 H7 N O)'
_chemical_formula_sum            'C53 H42 N7 O10 Zn'
_chemical_formula_weight         1002.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.938(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5565(17)
_cell_length_b                   14.5139(15)
_cell_length_c                   21.112(2)
_cell_measurement_reflns_used    72286
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.676
_cell_measurement_theta_min      2.503
_cell_volume                     4901.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'POV-Ray, version 3.6, 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72286
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.676
_diffrn_reflns_theta_min         2.503
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         15845
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1092P)²+5.2613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13090
_reflns_number_total             15845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01158h2.cif
_cod_data_source_block           C_flex1
_cod_depositor_comments
'Adding full bibliography for 7060598--7060600.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060598
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45674(2) 0.16067(2) 0.62863(2) 0.01445(8) Uani 1 1 d . . . . .
O1 O 0.07334(11) 0.58905(11) 0.80188(8) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.43300(11) 0.17029(11) 0.52752(8) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.55820(11) 0.08678(12) 0.60579(8) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.33821(11) 0.23283(13) 0.59793(8) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.56213(12) 0.09210(14) 0.54300(9) 0.0164(3) Uani 1 1 d . . . . .
O4 O 0.97863(10) -0.24611(12) 0.81269(8) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.11582(13) 0.47447(13) 0.87235(8) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.92438(13) -0.19334(14) 0.89245(9) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.31057(13) 0.24997(14) 0.53323(10) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.48146(13) 0.15196(14) 0.43135(10) 0.0175(3) Uani 1 1 d . . . . .
H16 H 0.5210 0.1282 0.4115 0.021 Uiso 1 1 calc R U . . .
C17 C 0.49026(12) 0.13939(13) 0.49821(9) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.39969(13) 0.21509(15) 0.32258(10) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.36656(12) 0.21661(13) 0.49333(9) 0.0163(3) Uani 1 1 d . . . . .
C14 C 0.35424(13) 0.23443(14) 0.42675(10) 0.0183(4) Uani 1 1 d . . . . .
H14 H 0.3081 0.2682 0.4041 0.022 Uiso 1 1 calc R U . . .
C15 C 0.41209(13) 0.20094(14) 0.39424(9) 0.0170(3) Uani 1 1 d . . . . .
C22 C 0.61967(13) 0.04545(15) 0.65003(10) 0.0199(4) Uani 1 1 d . . . . .
H22 H 0.6154 0.0415 0.6930 0.024 Uiso 1 1 calc R U . . .
C20 C 0.69393(13) 0.01477(16) 0.56992(10) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.7400 -0.0086 0.5577 0.026 Uiso 1 1 calc R U . . .
C19 C 0.62957(13) 0.05642(15) 0.52324(10) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.6316 0.0603 0.4797 0.025 Uiso 1 1 calc R U . . .
C9 C 0.29692(14) 0.26650(15) 0.63918(10) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.3165 0.2531 0.6836 0.025 Uiso 1 1 calc R U . . .
C1 C 0.10625(13) 0.51077(15) 0.81830(10) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.19471(16) 0.33442(17) 0.55124(12) 0.0264(5) Uani 1 1 d . . . . .
H10 H 0.1456 0.3675 0.5353 0.032 Uiso 1 1 calc R U . . .
C21 C 0.69003(13) 0.00780(15) 0.63499(10) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.85984(14) -0.15842(15) 0.71688(12) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.8920 -0.2044 0.7048 0.028 Uiso 1 1 calc R U . . .
C8 C 0.22555(14) 0.32106(16) 0.61867(11) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.76589(15) -0.01950(16) 0.75264(11) 0.0252(4) Uani 1 1 d . . . . .
H24 H 0.7354 0.0280 0.7648 0.030 Uiso 1 1 calc R U . . .
C2 C 0.13422(13) 0.45987(15) 0.76499(10) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.86867(14) -0.13989(16) 0.78300(11) 0.0228(4) Uani 1 1 d . . . . .
C23 C 0.75457(13) -0.03978(15) 0.68599(10) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.23686(14) 0.29866(17) 0.50801(11) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.2163 0.3070 0.4630 0.029 Uiso 1 1 calc R U . . .
C25 C 0.82192(15) -0.06923(17) 0.80066(11) 0.0260(4) Uani 1 1 d . . . . .
H25 H 0.8283 -0.0554 0.8447 0.031 Uiso 1 1 calc R U . . .
C6 C 0.19135(16) 0.32343(16) 0.72729(12) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.2113 0.2635 0.7349 0.030 Uiso 1 1 calc R U . . .
C29 C 0.92818(14) -0.19656(15) 0.83429(11) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.13148(16) 0.50302(17) 0.70543(11) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.1116 0.5630 0.6981 0.031 Uiso 1 1 calc R U . . .
C7 C 0.16348(15) 0.37016(16) 0.77520(11) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.1645 0.3408 0.8146 0.029 Uiso 1 1 calc R U . . .
C5 C 0.18931(14) 0.36664(16) 0.66764(11) 0.0226(4) Uani 1 1 d . . . . .
C35 C 0.45161(17) 0.1730(2) 0.28885(11) 0.0313(5) Uani 1 1 d . . . . .
H35 H 0.4970 0.1384 0.3119 0.038 Uiso 1 1 calc R U . . .
C28 C 0.80349(14) -0.10898(16) 0.66878(11) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.7983 -0.1221 0.6248 0.027 Uiso 1 1 calc R U . . .
C4 C 0.15840(17) 0.45644(17) 0.65702(11) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.1558 0.4853 0.6172 0.034 Uiso 1 1 calc R U . . .
C36 C 0.34801(16) 0.23192(18) 0.11217(11) 0.0283(5) Uani 1 1 d . . . . .
C32 C 0.31764(18) 0.27486(19) 0.21855(12) 0.0321(5) Uani 1 1 d . . . . .
H32 H 0.2723 0.3094 0.1954 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43680(18) 0.1817(2) 0.22119(12) 0.0344(6) Uani 1 1 d . . . . .
H34 H 0.4731 0.1539 0.1999 0.041 Uiso 1 1 calc R U . . .
C33 C 0.36854(16) 0.23122(18) 0.18477(11) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.33329(17) 0.26788(18) 0.28622(11) 0.0297(5) Uani 1 1 d . . . . .
H31 H 0.2989 0.2989 0.3077 0.036 Uiso 1 1 calc R U . . .
N4 N 0.07206(18) -0.01172(19) -0.27930(14) 0.0430(6) Uani 1 1 d . . . . .
C38 C 0.24559(18) 0.2151(2) 0.00787(12) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.1901 0.2087 -0.0158 0.042 Uiso 1 1 calc R U . . .
C39 C 0.30780(18) 0.21541(19) -0.02471(12) 0.0323(5) Uani 1 1 d . . . . .
C37 C 0.26485(18) 0.2244(2) 0.07576(12) 0.0337(5) Uani 1 1 d . . . . .
H37 H 0.2221 0.2256 0.0970 0.040 Uiso 1 1 calc R U . . .
C41 C 0.41036(19) 0.2349(2) 0.07858(13) 0.0397(6) Uani 1 1 d . . . . .
H41 H 0.4659 0.2420 0.1019 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3905(2) 0.2273(3) 0.01045(13) 0.0418(7) Uani 1 1 d . . . . .
H40 H 0.4326 0.2302 -0.0114 0.050 Uiso 1 1 calc R U . . .
C44 C -0.0051(2) 0.0413(3) -0.2831(2) 0.0570(9) Uani 1 1 d . . . . .
H44A H 0.0091 0.1033 -0.2687 0.085 Uiso 1 1 calc R U . . .
H44B H -0.0360 0.0130 -0.2556 0.085 Uiso 1 1 calc R U . . .
H44C H -0.0386 0.0419 -0.3276 0.085 Uiso 1 1 calc R U . . .
C45 C 0.0643(2) -0.1093(2) -0.29602(19) 0.0461(7) Uani 1 1 d . . . . .
H45A H 0.1184 -0.1340 -0.2950 0.069 Uiso 1 1 calc R U . . .
H45B H 0.0279 -0.1167 -0.3392 0.069 Uiso 1 1 calc R U . . .
H45C H 0.0414 -0.1415 -0.2649 0.069 Uiso 1 1 calc R U . . .
O6 O 0.21150(16) 0.17130(16) -0.12234(10) 0.0438(5) Uani 1 1 d . . . . .
H6A H 0.2034 0.1639 -0.1620 0.053 Uiso 1 1 calc R U . . .
O5 O 0.33844(16) 0.2131(2) -0.12965(10) 0.0485(6) Uani 1 1 d . . . . .
O7 O 0.15776(17) 0.10980(16) -0.24342(11) 0.0500(6) Uani 1 1 d . . . . .
C42 C 0.28864(19) 0.2006(2) -0.09761(13) 0.0344(5) Uani 1 1 d . . . . .
C43 C 0.1457(2) 0.0278(2) -0.25937(14) 0.0413(6) Uani 1 1 d . . . . .
H43 H 0.1926 -0.0087 -0.2571 0.050 Uiso 1 1 calc R U . . .
N5 N 0.08060(18) 0.03235(18) -0.04807(14) 0.0405(5) Uani 1 1 d . . . . .
O8 O 0.1635(2) -0.0408(2) 0.04042(13) 0.0594(7) Uani 1 1 d . . . . .
N6 N 0.0841(2) 0.4224(3) 0.38913(16) 0.0620(9) Uani 1 1 d . . . A 1
C48 C 0.0989(3) -0.0296(2) -0.09615(18) 0.0512(8) Uani 1 1 d . . . . .
H48A H 0.1421 -0.0718 -0.0749 0.077 Uiso 1 1 calc R U . . .
H48B H 0.1174 0.0052 -0.1284 0.077 Uiso 1 1 calc R U . . .
H48C H 0.0494 -0.0635 -0.1171 0.077 Uiso 1 1 calc R U . . .
C46 C 0.1156(2) 0.0211(2) 0.01545(17) 0.0444(7) Uani 1 1 d . . . . .
H46 H 0.1024 0.0643 0.0437 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0259(2) 0.1096(3) -0.0718(2) 0.0553(9) Uani 1 1 d . . . . .
H47A H 0.0188 0.1450 -0.0352 0.083 Uiso 1 1 calc R U . . .
H47B H -0.0274 0.0872 -0.0966 0.083 Uiso 1 1 calc R U . . .
H47C H 0.0501 0.1476 -0.0992 0.083 Uiso 1 1 calc R U . . .
O11 O 0.1798(3) 0.3671(3) 0.3387(2) 0.0416(9) Uiso 0.5 1 d . . P B 2
C50 C 0.0337(3) 0.3403(4) 0.3776(3) 0.0299(10) Uani 0.5 1 d . . P A 1
H50A H 0.0668 0.2885 0.3975 0.045 Uiso 0.5 1 calc R U P A 1
H50B H 0.0135 0.3301 0.3313 0.045 Uiso 0.5 1 calc R U P A 1
H50C H -0.0129 0.3474 0.3965 0.045 Uiso 0.5 1 calc R U P A 1
C52 C 0.1026(4) 0.4210(4) 0.3396(3) 0.0324(10) Uiso 0.5 1 d . . P B 2
C49 C 0.0708(4) 0.4926(5) 0.4276(3) 0.0439(15) Uani 0.5 1 d . . P A 1
O9 O 0.0384(6) 0.4727(7) 0.4717(4) 0.104(3) Uani 0.5 1 d . . P A 1
C51 C 0.1535(6) 0.4291(5) 0.3606(5) 0.063(2) Uani 0.5 1 d . . P A 1
H51A H 0.1843 0.4845 0.3757 0.095 Uiso 0.5 1 calc R U P A 1
H51B H 0.1335 0.4308 0.3137 0.095 Uiso 0.5 1 calc R U P A 1
H51C H 0.1893 0.3767 0.3734 0.095 Uiso 0.5 1 calc R U P A 1
N7 N 0.8574(3) -0.0672(3) 0.4811(2) 0.0272(8) Uiso 0.5 1 d D . P C 1
C53 C 0.8326(5) 0.0414(5) 0.4440(4) 0.104(2) Uiso 1 1 d D . . . .
C54 C 0.9098(8) -0.0412(10) 0.5460(6) 0.091(3) Uiso 0.5 1 d D . P C 2
C55 C 0.9046(6) -0.1121(6) 0.4264(4) 0.125(3) Uiso 1 1 d . . . . .
N8 N 0.8736(5) -0.0309(6) 0.4669(4) 0.0610(17) Uiso 0.5 1 d . . P C 2
O10 O 0.9322(12) -0.1087(12) 0.5454(9) 0.376(9) Uiso 1 1 d D . . . .
C57 C 0.8987(7) -0.0462(8) 0.4974(6) 0.071(2) Uiso 0.5 1 d . . P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 95.49(7) 2_656 2_546 ?
O4 Zn1 N2 122.21(7) 2_656 . ?
O1 Zn1 N2 141.95(7) 2_546 . ?
O4 Zn1 N3 98.95(7) 2_656 . ?
O1 Zn1 N3 105.48(7) 2_546 . ?
N2 Zn1 N3 75.78(6) . . ?
O4 Zn1 N1 99.22(7) 2_656 . ?
O1 Zn1 N1 95.43(7) 2_546 . ?
N2 Zn1 N1 75.12(6) . . ?
N3 Zn1 N1 150.71(6) . . ?
C1 O1 Zn1 116.32(14) . 2_556 ?
C13 N2 C17 120.27(17) . . ?
C13 N2 Zn1 120.19(13) . . ?
C17 N2 Zn1 119.03(13) . . ?
C22 N3 C18 119.60(18) . . ?
C22 N3 Zn1 124.51(14) . . ?
C18 N3 Zn1 115.54(13) . . ?
C9 N1 C12 119.88(18) . . ?
C9 N1 Zn1 123.99(14) . . ?
C12 N1 Zn1 115.88(13) . . ?
N3 C18 C19 121.40(18) . . ?
N3 C18 C17 114.82(17) . . ?
C19 C18 C17 123.77(18) . . ?
C29 O4 Zn1 117.80(14) . 2_646 ?
N1 C12 C11 121.12(19) . . ?
N1 C12 C13 114.60(17) . . ?
C11 C12 C13 124.23(18) . . ?
C17 C16 C15 119.22(18) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N2 C17 C16 121.59(18) . . ?
N2 C17 C18 114.11(17) . . ?
C16 C17 C18 124.31(17) . . ?
C35 C30 C31 117.55(19) . . ?
C35 C30 C15 121.23(19) . . ?
C31 C30 C15 121.17(19) . . ?
N2 C13 C14 121.78(18) . . ?
N2 C13 C12 113.97(17) . . ?
C14 C13 C12 124.19(18) . . ?
C13 C14 C15 119.31(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 117.78(17) . . ?
C14 C15 C30 121.18(18) . . ?
C16 C15 C30 121.03(18) . . ?
N3 C22 C21 123.22(19) . . ?
N3 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C19 C20 C21 120.54(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C18 C19 C20 118.56(19) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N1 C9 C8 122.82(19) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
O2 C1 O1 125.5(2) . . ?
O2 C1 C2 119.3(2) . . ?
O1 C1 C2 115.18(18) . . ?
C11 C10 C8 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C20 C21 C22 116.67(18) . . ?
C20 C21 C23 122.87(19) . . ?
C22 C21 C23 120.42(19) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C9 C8 C10 116.93(19) . . ?
C9 C8 C5 120.0(2) . . ?
C10 C8 C5 122.9(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C7 C2 C3 119.39(19) . . ?
C7 C2 C1 120.25(19) . . ?
C3 C2 C1 120.36(19) . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 C29 119.7(2) . . ?
C25 C26 C29 121.0(2) . . ?
C28 C23 C24 118.41(19) . . ?
C28 C23 C21 120.37(19) . . ?
C24 C23 C21 121.16(19) . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C29 O4 125.4(2) . . ?
O3 C29 C26 119.9(2) . . ?
O4 C29 C26 114.8(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C7 C6 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C8 120.2(2) . . ?
C6 C5 C8 120.6(2) . . ?
C30 C35 C34 121.1(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C41 C36 C37 118.4(2) . . ?
C41 C36 C33 121.5(2) . . ?
C37 C36 C33 119.9(2) . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 C36 121.3(2) . . ?
C34 C33 C36 120.8(2) . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C43 N4 C45 121.2(3) . . ?
C43 N4 C44 120.6(3) . . ?
C45 N4 C44 118.1(3) . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 C42 121.5(3) . . ?
C40 C39 C42 118.9(3) . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 O6 H6A 109.5 . . ?
O5 C42 O6 123.9(3) . . ?
O5 C42 C39 123.9(3) . . ?
O6 C42 C39 112.2(2) . . ?
O7 C43 N4 125.2(3) . . ?
O7 C43 H43 117.4 . . ?
N4 C43 H43 117.4 . . ?
C46 N5 C48 121.1(3) . . ?
C46 N5 C47 121.1(3) . . ?
C48 N5 C47 117.7(3) . . ?
C49 N6 C51 118.2(6) . . ?
C49 N6 C50 123.2(5) . . ?
C51 N6 C50 118.6(5) . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C46 N5 126.2(3) . . ?
O8 C46 H46 116.9 . . ?
N5 C46 H46 116.9 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C49 N6 116.7(8) . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 N7 C55 86.7(10) . . ?
C57 N7 O10 51.8(12) . . ?
C55 N7 O10 92.2(7) . . ?
C57 N7 C53 85.5(11) . . ?
C55 N7 C53 97.9(5) . . ?
O10 N7 C53 135.5(8) . . ?
N7 C53 C57 23.6(4) . . ?
O10 C54 N8 96.4(14) . . ?
N7 C55 C57 24.4(4) . . ?
C53 N8 C55 127.5(8) . . ?
C53 N8 C54 119.0(8) . . ?
C55 N8 C54 113.1(8) . . ?
C57 O10 N7 25.4(6) . . ?
N7 C57 O10 102.8(15) . . ?
N7 C57 C55 68.8(10) . . ?
O10 C57 C55 99.5(11) . . ?
N7 C57 C53 70.9(10) . . ?
O10 C57 C53 165.5(12) . . ?
C55 C57 C53 90.4(7) . . ?
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 O4 1.9563(16) 2_656 ?
Zn1 O1 1.9641(15) 2_546 ?
Zn1 N2 2.0733(17) . ?
Zn1 N3 2.1499(17) . ?
Zn1 N1 2.1708(18) . ?
O1 C1 1.269(3) . ?
O1 Zn1 1.9641(15) 2_556 ?
N2 C13 1.332(3) . ?
N2 C17 1.336(2) . ?
N3 C22 1.334(3) . ?
N3 C18 1.346(2) . ?
N1 C9 1.331(3) . ?
N1 C12 1.347(3) . ?
C18 C19 1.389(3) . ?
C18 C17 1.483(3) . ?
O4 C29 1.272(3) . ?
O4 Zn1 1.9563(16) 2_646 ?
O2 C1 1.229(3) . ?
O3 C29 1.247(3) . ?
C12 C11 1.392(3) . ?
C12 C13 1.485(3) . ?
C16 C17 1.393(3) . ?
C16 C15 1.405(3) . ?
C16 H16 0.9300 . ?
C30 C35 1.391(3) . ?
C30 C31 1.396(3) . ?
C30 C15 1.488(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9300 . ?
C22 C21 1.395(3) . ?
C22 H22 0.9300 . ?
C20 C19 1.389(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C9 C8 1.395(3) . ?
C9 H9 0.9300 . ?
C1 C2 1.515(3) . ?
C10 C11 1.385(3) . ?
C10 C8 1.396(3) . ?
C10 H10 0.9300 . ?
C21 C23 1.478(3) . ?
C27 C28 1.389(3) . ?
C27 C26 1.392(3) . ?
C27 H27 0.9300 . ?
C8 C5 1.479(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.402(3) . ?
C24 H24 0.9300 . ?
C2 C7 1.387(3) . ?
C2 C3 1.395(3) . ?
C26 C25 1.392(3) . ?
C26 C29 1.507(3) . ?
C23 C28 1.396(3) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C6 C7 1.392(3) . ?
C6 C5 1.399(3) . ?
C6 H6 0.9300 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C5 C4 1.397(3) . ?
C35 C34 1.391(3) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C36 C41 1.396(4) . ?
C36 C37 1.397(4) . ?
C36 C33 1.482(3) . ?
C32 C31 1.388(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9300 . ?
C34 C33 1.392(3) . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
N4 C43 1.315(4) . ?
N4 C45 1.458(4) . ?
N4 C44 1.475(5) . ?
C38 C39 1.378(4) . ?
C38 C37 1.392(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(4) . ?
C39 C42 1.505(4) . ?
C37 H37 0.9300 . ?
C41 C40 1.395(4) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O6 C42 1.319(4) . ?
O6 H6A 0.8200 . ?
O5 C42 1.208(4) . ?
O7 C43 1.239(4) . ?
C43 H43 0.9300 . ?
N5 C46 1.327(4) . ?
N5 C48 1.446(4) . ?
N5 C47 1.446(4) . ?
O8 C46 1.225(4) . ?
N6 C49 1.356(7) . ?
N6 C51 1.432(8) . ?
N6 C50 1.439(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O11 C52 1.502(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 O9 1.223(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
N7 C57 0.747(12) . ?
N7 C55 1.684(10) . ?
N7 O10 1.696(19) . ?
N7 C53 1.760(8) . ?
C53 N8 1.275(10) . ?
C53 C57 1.857(14) . ?
C54 O10 1.049(15) . ?
C54 N8 1.629(14) . ?
C55 N8 1.616(12) . ?
C55 C57 1.803(15) . ?
O10 C57 1.367(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O7 0.82 1.86 2.636(3) 156.6 .
