#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:57:08 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707800.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_7707800
loop_
_publ_author_name
'Pei, Wen-Yuan'
'Lu, Bing-Bing'
'Yang, Jin'
'Wang, Tianqi'
'Ma, Jian-Fang'
_publ_section_title
;
 Two new calix[4]resorcinarene-based coordination cages adjusted by metal
 ions for the Knoevenagel condensation reaction.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9942
_journal_page_last               9948
_journal_paper_doi               10.1039/d1dt01139a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C100 H72 N16 O24 Zn4, 2DMF, 6H2O'
_chemical_formula_sum            'C106 H98 N18 O32 Zn4'
_chemical_formula_weight         2397.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.555(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8537(7)
_cell_length_b                   22.6867(11)
_cell_length_c                   20.3744(12)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1539
_cell_measurement_theta_min      2.9616
_cell_volume                     6820.9(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30425
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.218
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78525
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         16073
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0718P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7214
_reflns_number_total             16073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01139a2.cif
_cod_data_source_block           1-Zn
_cod_depositor_comments
'Adding full bibliography for 7707800--7707801.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7707800
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0636(2) 0.59853(13) 0.01760(17) 0.0462(9) Uani 1 1 d . . . . .
C2 C 0.1489(2) 0.62361(14) 0.01826(17) 0.0460(8) Uani 1 1 d . . . . .
C3 C 0.1568(2) 0.67289(14) -0.02114(18) 0.0472(9) Uani 1 1 d . . . . .
C4 C 0.0844(2) 0.69560(14) -0.06162(17) 0.0434(8) Uani 1 1 d . . . . .
C5 C 0.0018(2) 0.66815(14) -0.06037(16) 0.0416(8) Uani 1 1 d . . . . .
H5 H -0.047961 0.683092 -0.086994 0.050 Uiso 1 1 calc R U . . .
C6 C -0.0107(2) 0.61932(13) -0.02135(17) 0.0415(8) Uani 1 1 d . . . . .
C7 C -0.1244(2) 0.59939(14) 0.10141(17) 0.0438(8) Uani 1 1 d . . . . .
C8 C -0.1456(2) 0.62010(14) 0.03713(17) 0.0437(8) Uani 1 1 d . . . . .
C9 C -0.2021(2) 0.66833(13) 0.02912(16) 0.0401(8) Uani 1 1 d . . . . .
H9 H -0.216797 0.683232 -0.013273 0.048 Uiso 1 1 calc R U . . .
C10 C -0.2381(2) 0.69567(14) 0.08064(17) 0.0442(8) Uani 1 1 d . . . . .
C11 C -0.2125(2) 0.67400(15) 0.14391(17) 0.0461(8) Uani 1 1 d . . . . .
C12 C -0.1569(2) 0.62530(14) 0.15483(16) 0.0443(8) Uani 1 1 d . . . . .
C13 C 0.0226(2) 0.55631(17) 0.11712(19) 0.0578(10) Uani 1 1 d . . . . .
H13A H 0.051361 0.528501 0.149093 0.069 Uiso 1 1 calc R U . . .
H13B H 0.037629 0.595738 0.133235 0.069 Uiso 1 1 calc R U . . .
C14 C -0.1030(2) 0.59100(14) -0.01842(17) 0.0463(8) Uani 1 1 d . . . . .
C15 C -0.1630(2) 0.59247(16) -0.08361(18) 0.0562(10) Uani 1 1 d . . . . .
H15A H -0.132573 0.573444 -0.116942 0.084 Uiso 1 1 calc R U . . .
H15B H -0.218704 0.572233 -0.079088 0.084 Uiso 1 1 calc R U . . .
H15C H -0.175760 0.632658 -0.096151 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2278(2) 0.59920(15) 0.06207(18) 0.0505(9) Uani 1 1 d . . . . .
H16A H 0.271260 0.630388 0.073945 0.061 Uiso 1 1 calc R U . . .
H16B H 0.207105 0.584272 0.102383 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1282(2) 0.60382(17) 0.22418(17) 0.0544(9) Uani 1 1 d . . . . .
H17A H -0.074166 0.579784 0.224272 0.065 Uiso 1 1 calc R U . . .
H17B H -0.113159 0.637451 0.252744 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5601(3) 0.4324(2) 0.1323(3) 0.0784(13) Uani 1 1 d . . . . .
H18 H 0.587029 0.442091 0.174359 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5967(3) 0.3879(2) 0.0995(3) 0.0887(16) Uani 1 1 d . . . . .
H19 H 0.648107 0.368220 0.118554 0.106 Uiso 1 1 calc R U . . .
C20 C 0.5583(3) 0.37284(18) 0.0398(3) 0.0807(15) Uani 1 1 d . . . . .
H20 H 0.581784 0.341884 0.017145 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4829(3) 0.40342(16) 0.0113(2) 0.0671(12) Uani 1 1 d . . . . .
H21 H 0.455296 0.393626 -0.030517 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4498(2) 0.44889(15) 0.0470(2) 0.0525(10) Uani 1 1 d . . . . .
C23 C 0.3709(2) 0.48359(14) 0.0225(2) 0.0463(9) Uani 1 1 d . . . . .
C24 C 0.3130(3) 0.48217(16) -0.0356(2) 0.0596(10) Uani 1 1 d . . . . .
H24 H 0.315400 0.456832 -0.071214 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2514(3) 0.52605(15) -0.02938(19) 0.0520(9) Uani 1 1 d . . . . .
H25 H 0.203360 0.536301 -0.060656 0.062 Uiso 1 1 calc R U . . .
C26 C -0.2882(3) 0.56400(18) 0.2299(2) 0.0617(10) Uani 1 1 d . . . . .
H26 H -0.319178 0.582093 0.193023 0.074 Uiso 1 1 calc R U . . .
C27 C -0.3245(3) 0.52765(18) 0.2727(2) 0.0656(11) Uani 1 1 d . . . . .
H27 H -0.384647 0.515780 0.271152 0.079 Uiso 1 1 calc R U . . .
C28 C -0.2541(3) 0.51212(16) 0.31852(19) 0.0546(10) Uani 1 1 d . . . . .
N6 N -0.16703(19) 0.47666(12) 0.41370(14) 0.0752(10) Uani 1 1 d G . . . .
C29 C -0.2508(2) 0.47606(12) 0.37552(13) 0.0706(12) Uani 1 1 d G . . . .
C30 C -0.32037(19) 0.44095(16) 0.39395(18) 0.1057(18) Uani 1 1 d G . . . .
H30 H -0.376407 0.440557 0.368411 0.127 Uiso 1 1 calc R U . . .
C32 C -0.3062(3) 0.40644(16) 0.4506(2) 0.145(3) Uani 1 1 d G . . . .
H32 H -0.352735 0.382948 0.462885 0.174 Uiso 1 1 calc R U . . .
C31 C -0.2224(3) 0.40703(16) 0.48873(16) 0.142(3) Uani 1 1 d G . . . .
H31 H -0.212936 0.383940 0.526602 0.170 Uiso 1 1 calc R U . . .
C33 C -0.1528(2) 0.44214(16) 0.47030(14) 0.1083(18) Uani 1 1 d G . . . .
H33 H -0.096807 0.442540 0.495845 0.130 Uiso 1 1 calc R U . . .
C34 C 0.2592(3) 0.750000 0.0174(3) 0.0591(14) Uani 1 2 d S T P . .
H34A H 0.219726 0.750000 0.052222 0.071 Uiso 1 2 calc R U P . .
H34B H 0.321286 0.750001 0.038165 0.071 Uiso 1 2 calc R U P . .
C35 C -0.2044(4) 0.750000 0.2251(3) 0.0602(15) Uani 1 2 d S T P . .
H35A H -0.141552 0.750000 0.216480 0.072 Uiso 1 2 calc R U P . .
H35B H -0.205499 0.750000 0.272641 0.072 Uiso 1 2 calc R U P . .
C36 C 0.0949(3) 0.750000 -0.1031(2) 0.0492(13) Uani 1 2 d S T P . .
H36 H 0.157917 0.750001 -0.113036 0.059 Uiso 1 2 calc R U P . .
C37 C 0.0377(4) 0.750000 -0.1681(3) 0.0675(16) Uani 1 2 d S T P . .
H37A H 0.048030 0.714304 -0.191432 0.101 Uiso 0.5 1 calc R U P . .
H37B H -0.025005 0.752419 -0.161166 0.101 Uiso 1 2 calc R U P . .
H37C H 0.053339 0.783277 -0.193632 0.101 Uiso 0.5 1 calc R U P . .
C38 C -0.2975(3) 0.750000 0.0707(3) 0.0491(13) Uani 1 2 d S T P . .
H38 H -0.335591 0.750000 0.106949 0.059 Uiso 1 2 calc R U P . .
C39 C -0.3623(4) 0.750000 0.0072(3) 0.0650(15) Uani 1 2 d S T P . .
H39A H -0.397280 0.785669 0.004592 0.098 Uiso 0.5 1 calc R U P . .
H39B H -0.328271 0.747642 -0.030028 0.098 Uiso 1 2 calc R U P . .
H39C H -0.402166 0.716689 0.007042 0.098 Uiso 0.5 1 calc R U P . .
C40 C 0.3494(4) 0.4469(3) 0.3698(3) 0.116(2) Uani 1 1 d . . . . .
H40 H 0.409638 0.434885 0.374799 0.140 Uiso 1 1 calc R U . . .
C41 C 0.3184(3) 0.4762(2) 0.3140(2) 0.0797(13) Uani 1 1 d . . . . .
C42 C 0.2305(3) 0.49457(19) 0.3071(2) 0.0730(12) Uani 1 1 d . . . . .
H42 H 0.207781 0.515516 0.269563 0.088 Uiso 1 1 calc R U . . .
C43 C 0.1748(3) 0.4824(2) 0.3553(3) 0.0785(13) Uani 1 1 d . . . . .
C44 C 0.2138(4) 0.4528(3) 0.4091(3) 0.109(2) Uani 1 1 d . . . . .
H44 H 0.177788 0.444621 0.442519 0.131 Uiso 1 1 calc R U . . .
C45 C 0.3788(4) 0.4888(2) 0.2611(3) 0.0815(14) Uani 1 1 d . . . . .
C46 C 0.0792(4) 0.5039(3) 0.3473(3) 0.094(2) Uani 1 1 d D . . . .
C47 C 0.5675(3) 0.70041(18) 0.2533(2) 0.0684(11) Uani 1 1 d . . . . .
H47 H 0.586325 0.664909 0.273153 0.082 Uiso 1 1 calc R U . . .
C48 C 0.5119(2) 0.69796(16) 0.19413(19) 0.0506(9) Uani 1 1 d . . . . .
C49 C 0.4848(3) 0.750000 0.1653(3) 0.0538(13) Uani 1 2 d S T P . .
H49 H 0.447365 0.750001 0.125504 0.065 Uiso 1 2 calc R U P . .
C50 C 0.4805(3) 0.6418(2) 0.1634(2) 0.0654(11) Uani 1 1 d . . . . .
C51 C -0.0681(4) 0.6408(2) 0.4252(4) 0.099(2) Uani 1 1 d . . . . .
C52 C -0.0718(5) 0.7002(3) 0.5300(3) 0.143(3) Uani 1 1 d . . . . .
H52 H -0.072997 0.664694 0.552582 0.171 Uiso 1 1 calc R U . . .
C53 C -0.0682(3) 0.69800(18) 0.4639(2) 0.0774(13) Uani 1 1 d . . . . .
C54 C -0.0655(4) 0.750000 0.4310(3) 0.0694(16) Uani 1 2 d S T P . .
H54 H -0.061840 0.750000 0.385775 0.083 Uiso 1 2 calc R U P . .
N1 N 0.27201(18) 0.55131(12) 0.02877(15) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.34516(17) 0.52590(11) 0.06158(14) 0.0437(7) Uani 1 1 d . . . . .
N3 N 0.4871(2) 0.46292(13) 0.10691(19) 0.0577(8) Uani 1 1 d . . . . .
N4 N -0.19964(19) 0.56908(13) 0.25047(14) 0.0508(7) Uani 1 1 d . . . . .
N5 N -0.1770(2) 0.53749(12) 0.30526(14) 0.0502(7) Uani 1 1 d . . . . .
N7 N 0.2997(3) 0.4344(3) 0.4178(3) 0.136(2) Uani 1 1 d . . . . .
N8 N 0.5961(4) 0.750000 0.2838(3) 0.0767(14) Uani 1 2 d S T P . .
N9 N -0.0738(8) 0.750000 0.5649(3) 0.173(4) Uani 1 2 d S T P . .
O1 O 0.05764(16) 0.54804(10) 0.05604(12) 0.0526(6) Uani 1 1 d . . . . .
O2 O -0.07185(16) 0.54866(10) 0.11221(12) 0.0537(6) Uani 1 1 d . . . . .
O3 O 0.24374(15) 0.69816(10) -0.02040(13) 0.0551(7) Uani 1 1 d . . . . .
O4 O -0.24729(16) 0.69809(10) 0.19818(12) 0.0560(7) Uani 1 1 d . . . . .
O5 O 0.4588(2) 0.47444(16) 0.26884(19) 0.1075(12) Uani 1 1 d . . . . .
O6 O 0.3408(2) 0.51690(16) 0.21182(17) 0.0903(10) Uani 1 1 d . . . . .
O7 O 0.5105(2) 0.59436(14) 0.18605(17) 0.0921(10) Uani 1 1 d . . . . .
O8 O 0.4309(6) 0.6467(3) 0.1072(3) 0.081(2) Uani 0.5 1 d . . P . .
O9 O 0.0384(2) 0.49712(17) 0.39806(19) 0.1101(12) Uani 1 1 d . . . . .
O10 O 0.0496(7) 0.5367(5) 0.3106(8) 0.117(4) Uani 0.5 1 d . . P . .
O11 O -0.0852(7) 0.5935(3) 0.4684(5) 0.104(4) Uani 0.5 1 d . . P . .
O12 O -0.0459(7) 0.6378(4) 0.3711(6) 0.087(3) Uani 0.5 1 d . . P . .
Zn1 Zn 0.42595(3) 0.53278(2) 0.15000(2) 0.05627(15) Uani 1 1 d . . . . .
Zn2 Zn -0.07578(3) 0.53718(2) 0.38189(2) 0.06300(16) Uani 1 1 d . . . . .
O8' O 0.4089(7) 0.6384(4) 0.1324(5) 0.091(3) Uiso 0.5 1 d . . P . .
O10' O 0.0427(8) 0.5196(5) 0.2882(4) 0.094(4) Uiso 0.5 1 d D . P . .
O11' O -0.0665(8) 0.5981(7) 0.4487(6) 0.103(4) Uiso 0.5 1 d . . P . .
O12' O -0.0822(10) 0.6439(8) 0.3692(10) 0.158(8) Uiso 0.5 1 d . . P . .
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
C6 C1 C2 122.7(3) . . ?
C6 C1 O1 120.7(3) . . ?
C2 C1 O1 116.5(3) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C16 120.4(3) . . ?
C3 C2 C16 122.1(3) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 O3 120.3(3) . . ?
C2 C3 O3 117.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C36 121.1(3) . . ?
C5 C4 C36 121.8(4) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C5 117.1(3) . . ?
C1 C6 C14 120.2(3) . . ?
C5 C6 C14 122.7(3) . . ?
C12 C7 C8 122.6(3) . . ?
C12 C7 O2 118.0(3) . . ?
C8 C7 O2 119.3(3) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C14 124.1(3) . . ?
C7 C8 C14 119.2(3) . . ?
C8 C9 C10 123.5(3) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 117.2(3) . . ?
C9 C10 C38 122.3(3) . . ?
C11 C10 C38 120.3(3) . . ?
C12 C11 O4 117.2(3) . . ?
C12 C11 C10 121.8(3) . . ?
O4 C11 C10 120.8(3) . . ?
C7 C12 C11 118.2(3) . . ?
C7 C12 C17 121.1(3) . . ?
C11 C12 C17 120.6(3) . . ?
O2 C13 O1 112.6(3) . . ?
O2 C13 H13A 109.1 . . ?
O1 C13 H13A 109.1 . . ?
O2 C13 H13B 109.1 . . ?
O1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C8 C14 C15 113.1(3) . . ?
C8 C14 C6 107.6(3) . . ?
C15 C14 C6 113.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 111.0(3) . . ?
N1 C16 H16A 109.4 . . ?
C2 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 C12 112.0(3) . . ?
N4 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 C19 123.1(5) . . ?
N3 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 118.1(5) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
N3 C22 C21 121.9(4) . . ?
N3 C22 C23 115.0(3) . . ?
C21 C22 C23 123.0(4) . . ?
N2 C23 C24 109.6(3) . . ?
N2 C23 C22 117.5(4) . . ?
C24 C23 C22 132.9(3) . . ?
C25 C24 C23 105.2(3) . . ?
C25 C24 H24 127.4 . . ?
C23 C24 H24 127.4 . . ?
N1 C25 C24 108.0(4) . . ?
N1 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
N4 C26 C27 107.4(4) . . ?
N4 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
C26 C27 C28 105.5(3) . . ?
C26 C27 H27 127.3 . . ?
C28 C27 H27 127.3 . . ?
N5 C28 C27 110.9(3) . . ?
N5 C28 C29 117.6(3) . . ?
C27 C28 C29 131.4(3) . . ?
C29 N6 C33 120.0 . . ?
C29 N6 Zn2 113.87(17) . . ?
C33 N6 Zn2 125.93(17) . . ?
C30 C29 N6 120.0 . . ?
C30 C29 C28 126.5(3) . . ?
N6 C29 C28 113.5(3) . . ?
C29 C30 C32 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C30 H30 120.0 . . ?
C31 C32 C30 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C32 H32 120.0 . . ?
C32 C31 C33 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C31 H31 120.0 . . ?
C31 C33 N6 120.0 . . ?
C31 C33 H33 120.0 . . ?
N6 C33 H33 120.0 . . ?
O3 C34 O3 113.0(5) 4_575 . ?
O3 C34 H34A 109.0 4_575 . ?
O3 C34 H34A 109.0 . . ?
O3 C34 H34B 109.0 4_575 . ?
O3 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O4 C35 O4 112.2(5) . 4_575 ?
O4 C35 H35A 109.2 . . ?
O4 C35 H35A 109.2 4_575 . ?
O4 C35 H35B 109.2 . . ?
O4 C35 H35B 109.2 4_575 . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C4 114.3(3) . 4_575 ?
C37 C36 C4 114.3(3) . . ?
C4 C36 C4 109.2(4) 4_575 . ?
C37 C36 H36 106.1 . . ?
C4 C36 H36 106.1 4_575 . ?
C4 C36 H36 106.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.47(12) . 4_575 ?
H37A C37 H37A 115.0 . 4_575 ?
H37B C37 H37A 103.7 . 4_575 ?
H37C C37 H37A 6.6 . 4_575 ?
C36 C37 H37B 109.5(3) . 4_575 ?
H37A C37 H37B 103.7 . 4_575 ?
H37B C37 H37B 6.5 . 4_575 ?
H37C C37 H37B 115.0 . 4_575 ?
H37A C37 H37B 109.5 4_575 4_575 ?
C36 C37 H37C 109.47(15) . 4_575 ?
H37A C37 H37C 6.5 . 4_575 ?
H37B C37 H37C 115.0 . 4_575 ?
H37C C37 H37C 103.7 . 4_575 ?
H37A C37 H37C 109.5 4_575 4_575 ?
H37B C37 H37C 109.5 4_575 4_575 ?
C10 C38 C10 108.9(4) . 4_575 ?
C10 C38 C39 114.5(3) . . ?
C10 C38 C39 114.5(3) 4_575 . ?
C10 C38 H38 106.1 . . ?
C10 C38 H38 106.1 4_575 . ?
C39 C38 H38 106.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.47(12) . 4_575 ?
H39A C39 H39A 114.9 . 4_575 ?
H39B C39 H39A 103.8 . 4_575 ?
H39C C39 H39A 6.4 . 4_575 ?
C38 C39 H39B 109.5(3) . 4_575 ?
H39A C39 H39B 103.8 . 4_575 ?
H39B C39 H39B 6.4 . 4_575 ?
H39C C39 H39B 114.9 . 4_575 ?
H39A C39 H39B 109.5 4_575 4_575 ?
C38 C39 H39C 109.47(14) . 4_575 ?
H39A C39 H39C 6.4 . 4_575 ?
H39B C39 H39C 114.9 . 4_575 ?
H39C C39 H39C 103.9 . 4_575 ?
H39A C39 H39C 109.5 4_575 4_575 ?
H39B C39 H39C 109.5 4_575 4_575 ?
N7 C40 C41 124.2(5) . . ?
N7 C40 H40 117.9 . . ?
C41 C40 H40 117.9 . . ?
C40 C41 C42 117.9(4) . . ?
C40 C41 C45 121.4(5) . . ?
C42 C41 C45 120.7(5) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 116.0(4) . . ?
C44 C43 C46 124.1(5) . . ?
C42 C43 C46 119.8(5) . . ?
N7 C44 C43 125.0(5) . . ?
N7 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?
O5 C45 O6 125.0(4) . . ?
O5 C45 C41 120.4(5) . . ?
O6 C45 C41 114.5(5) . . ?
O10 C46 O9 116.2(9) . . ?
O10 C46 O10' 27.0(9) . . ?
O9 C46 O10' 126.6(7) . . ?
O10 C46 C43 126.3(8) . . ?
O9 C46 C43 114.2(6) . . ?
O10' C46 C43 118.5(6) . . ?
O10 C46 Zn2 72.0(7) . . ?
O9 C46 Zn2 44.9(2) . . ?
O10' C46 Zn2 83.3(6) . . ?
C43 C46 Zn2 158.1(5) . . ?
N8 C47 C48 124.6(4) . . ?
N8 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 117.4(4) . . ?
C49 C48 C50 120.3(4) . . ?
C47 C48 C50 122.3(4) . . ?
C48 C49 C48 120.6(5) 4_575 . ?
C48 C49 H49 119.7 4_575 . ?
C48 C49 H49 119.7 . . ?
O8' C50 O7 114.1(6) . . ?
O8' C50 O8 30.9(5) . . ?
O7 C50 O8 123.4(5) . . ?
O8' C50 C48 120.6(6) . . ?
O7 C50 C48 120.8(4) . . ?
O8 C50 C48 115.1(5) . . ?
O11' C51 O12' 119.6(13) . . ?
O11' C51 O12 111.5(10) . . ?
O12' C51 O12 27.5(10) . . ?
O11' C51 O11 18.0(8) . . ?
O12' C51 O11 129.7(11) . . ?
O12 C51 O11 128.1(8) . . ?
O11' C51 C53 122.4(10) . . ?
O12' C51 C53 117.1(10) . . ?
O12 C51 C53 123.2(7) . . ?
O11 C51 C53 108.1(6) . . ?
O11' C51 Zn2 46.7(7) . . ?
O12' C51 Zn2 73.2(10) . . ?
O12 C51 Zn2 68.0(5) . . ?
O11 C51 Zn2 60.6(4) . . ?
C53 C51 Zn2 168.7(5) . . ?
N9 C52 C53 124.6(6) . . ?
N9 C52 H52 117.7 . . ?
C53 C52 H52 117.7 . . ?
C52 C53 C54 117.6(5) . . ?
C52 C53 C51 123.4(5) . . ?
C54 C53 C51 118.9(5) . . ?
C53 C54 C53 120.4(6) 4_575 . ?
C53 C54 H54 119.8 4_575 . ?
C53 C54 H54 119.8 . . ?
C25 N1 N2 110.7(3) . . ?
C25 N1 C16 131.5(3) . . ?
N2 N1 C16 117.8(3) . . ?
C23 N2 N1 106.5(3) . . ?
C23 N2 Zn1 113.6(2) . . ?
N1 N2 Zn1 139.9(2) . . ?
C22 N3 C18 117.9(4) . . ?
C22 N3 Zn1 114.7(2) . . ?
C18 N3 Zn1 127.4(3) . . ?
N5 N4 C26 111.1(3) . . ?
N5 N4 C17 117.9(3) . . ?
C26 N4 C17 131.0(3) . . ?
C28 N5 N4 105.1(3) . . ?
C28 N5 Zn2 114.7(2) . . ?
N4 N5 Zn2 137.2(2) . . ?
C40 N7 C44 116.1(5) . . ?
C47 N8 C47 115.4(5) . 4_575 ?
C52 N9 C52 115.2(7) 4_575 . ?
C1 O1 C13 115.9(2) . . ?
C7 O2 C13 116.5(3) . . ?
C34 O3 C3 115.8(3) . . ?
C11 O4 C35 116.4(3) . . ?
C45 O6 Zn1 110.3(3) . . ?
C50 O7 Zn1 107.0(3) . . ?
O8' O8 C50 64.8(12) . . ?
C46 O9 Zn2 107.4(4) . . ?
O10' O10 C46 95.7(18) . . ?
O10' O10 Zn2 112(2) . . ?
C46 O10 Zn2 82.9(9) . . ?
O11' O11 C51 40(2) . . ?
O11' O11 Zn2 54(2) . . ?
C51 O11 Zn2 84.8(5) . . ?
O12' O12 C51 71(3) . . ?
O12' O12 Zn2 93(3) . . ?
C51 O12 Zn2 83.9(7) . . ?
O6 Zn1 O7 109.24(15) . . ?
O6 Zn1 N2 101.45(13) . . ?
O7 Zn1 N2 131.82(13) . . ?
O6 Zn1 N3 119.25(14) . . ?
O7 Zn1 N3 114.20(13) . . ?
N2 Zn1 N3 79.09(12) . . ?
O6 Zn1 O8' 102.5(2) . . ?
O7 Zn1 O8' 53.5(3) . . ?
N2 Zn1 O8' 84.5(3) . . ?
N3 Zn1 O8' 137.3(2) . . ?
O9 Zn2 O11' 103.1(4) . . ?
O9 Zn2 N5 133.84(14) . . ?
O11' Zn2 N5 121.5(4) . . ?
O9 Zn2 N6 103.17(14) . . ?
O11' Zn2 N6 104.4(4) . . ?
N5 Zn2 N6 77.96(11) . . ?
O9 Zn2 O11 105.9(3) . . ?
O11' Zn2 O11 12.6(4) . . ?
N5 Zn2 O11 120.2(3) . . ?
N6 Zn2 O11 91.8(2) . . ?
O9 Zn2 O12 107.7(3) . . ?
O11' Zn2 O12 51.0(5) . . ?
N5 Zn2 O12 93.2(3) . . ?
N6 Zn2 O12 144.0(3) . . ?
O11 Zn2 O12 62.4(3) . . ?
O9 Zn2 O12' 120.8(4) . . ?
O11' Zn2 O12' 50.4(6) . . ?
N5 Zn2 O12' 84.2(4) . . ?
N6 Zn2 O12' 132.0(4) . . ?
O11 Zn2 O12' 60.0(5) . . ?
O12 Zn2 O12' 13.1(5) . . ?
O9 Zn2 O10 52.6(3) . . ?
O11' Zn2 O10 114.6(4) . . ?
N5 Zn2 O10 95.1(3) . . ?
N6 Zn2 O10 137.3(3) . . ?
O11 Zn2 O10 126.3(4) . . ?
O12 Zn2 O10 77.7(3) . . ?
O12' Zn2 O10 88.1(5) . . ?
O9 Zn2 C51 112.31(18) . . ?
O11' Zn2 C51 23.9(4) . . ?
N5 Zn2 C51 105.41(18) . . ?
N6 Zn2 C51 120.87(18) . . ?
O11 Zn2 C51 34.5(3) . . ?
O12 Zn2 C51 28.1(3) . . ?
O12' Zn2 C51 26.5(5) . . ?
O10 Zn2 C51 101.7(3) . . ?
O9 Zn2 C46 27.75(18) . . ?
O11' Zn2 C46 113.9(4) . . ?
N5 Zn2 C46 113.10(17) . . ?
N6 Zn2 C46 121.41(15) . . ?
O11 Zn2 C46 121.8(3) . . ?
O12 Zn2 C46 94.3(3) . . ?
O12' Zn2 C46 106.6(4) . . ?
O10 Zn2 C46 25.1(3) . . ?
C51 Zn2 C46 111.23(18) . . ?
O8 O8' C50 84.3(14) . . ?
O8 O8' Zn1 109.8(13) . . ?
C50 O8' Zn1 85.0(6) . . ?
O10 O10' C46 57.3(16) . . ?
O11 O11' C51 122(3) . . ?
O11 O11' Zn2 113(3) . . ?
C51 O11' Zn2 109.4(9) . . ?
O12 O12' C51 81(3) . . ?
O12 O12' Zn2 74(2) . . ?
C51 O12' Zn2 80.3(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.367(5) . ?
C1 C2 1.388(5) . ?
C1 O1 1.396(4) . ?
C2 C3 1.389(5) . ?
C2 C16 1.496(5) . ?
C3 C4 1.378(5) . ?
C3 O3 1.412(4) . ?
C4 C5 1.379(4) . ?
C4 C36 1.514(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C14 1.521(4) . ?
C7 C12 1.373(4) . ?
C7 C8 1.393(5) . ?
C7 O2 1.394(4) . ?
C8 C9 1.377(4) . ?
C8 C14 1.511(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(5) . ?
C10 C38 1.515(4) . ?
C11 C12 1.382(5) . ?
C11 O4 1.385(4) . ?
C12 C17 1.509(5) . ?
C13 O2 1.406(4) . ?
C13 O1 1.415(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.475(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.471(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.340(5) . ?
C18 C19 1.358(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.328(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C22 N3 1.321(5) . ?
C22 C23 1.453(5) . ?
C23 N2 1.331(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.368(5) . ?
C24 H24 0.9300 . ?
C25 N1 1.320(4) . ?
C25 H25 0.9300 . ?
C26 N4 1.340(5) . ?
C26 C27 1.356(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9300 . ?
C28 N5 1.337(4) . ?
C28 C29 1.417(4) . ?
N6 C29 1.3900 . ?
N6 C33 1.3900 . ?
N6 Zn2 2.084(2) . ?
C29 C30 1.3900 . ?
C30 C32 1.3900 . ?
C30 H30 0.9300 . ?
C32 C31 1.3900 . ?
C32 H32 0.9300 . ?
C31 C33 1.3900 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C34 O3 1.410(4) 4_575 ?
C34 O3 1.410(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O4 1.419(4) . ?
C35 O4 1.419(4) 4_575 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.490(7) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37A 0.9600 4_575 ?
C37 H37B 0.9600 4_575 ?
C37 H37C 0.9600 4_575 ?
C38 C39 1.522(7) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39A 0.9600 4_575 ?
C39 H39B 0.9601 4_575 ?
C39 H39C 0.9600 4_575 ?
C40 N7 1.322(6) . ?
C40 C41 1.352(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.362(6) . ?
C41 C45 1.507(6) . ?
C42 C43 1.382(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.360(7) . ?
C43 C46 1.493(7) . ?
C44 N7 1.335(7) . ?
C44 H44 0.9300 . ?
C45 O5 1.224(6) . ?
C45 O6 1.267(6) . ?
C46 O10 1.109(13) . ?
C46 O9 1.266(6) . ?
C46 O10' 1.311(8) . ?
C46 Zn2 2.596(5) . ?
C47 N8 1.331(5) . ?
C47 C48 1.382(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.359(4) . ?
C48 C50 1.472(5) . ?
C49 H49 0.9300 . ?
C50 O8' 1.176(11) . ?
C50 O7 1.235(5) . ?
C50 O8 1.294(8) . ?
C51 O11' 1.079(13) . ?
C51 O12' 1.14(2) . ?
C51 O12 1.187(12) . ?
C51 O11 1.428(11) . ?
C51 C53 1.519(7) . ?
C51 Zn2 2.508(6) . ?
C52 N9 1.337(7) . ?
C52 C53 1.354(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.359(5) . ?
C54 H54 0.9300 . ?
N1 N2 1.339(4) . ?
N2 Zn1 2.053(3) . ?
N3 Zn1 2.071(3) . ?
N4 N5 1.337(4) . ?
N5 Zn2 2.040(3) . ?
O6 Zn1 1.918(3) . ?
O7 Zn1 1.964(3) . ?
O8 O8' 0.668(9) . ?
O9 Zn2 1.919(4) . ?
O10 O10' 0.598(17) . ?
O10 Zn2 2.488(13) . ?
O11 O11' 0.523(13) . ?
O11 Zn2 2.195(10) . ?
O12 O12' 0.55(2) . ?
O12 Zn2 2.340(9) . ?
Zn1 O8' 2.433(9) . ?
Zn2 O11' 1.935(13) . ?
Zn2 O12' 2.436(17) . ?
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
_geom_hbond_publ_flag
C16 H16A O8 0.97 2.42 3.238(9) 141.7 . yes
C17 H17A O10 0.97 2.59 3.366(11) 137.5 . yes
C17 H17B O12 0.97 2.50 3.195(11) 128.3 . yes
C26 H26 O7 0.93 2.53 3.098(5) 119.5 1_455 yes
C27 H27 O5 0.93 2.50 3.430(5) 174.8 1_455 yes
C33 H33 O9 0.93 2.62 3.308(5) 131.1 3_566 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.0(5) . . . . ?
O1 C1 C2 C3 178.2(3) . . . . ?
C6 C1 C2 C16 179.8(3) . . . . ?
O1 C1 C2 C16 -4.1(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C16 C2 C3 C4 180.0(3) . . . . ?
C1 C2 C3 O3 -179.9(3) . . . . ?
C16 C2 C3 O3 2.5(5) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
O3 C3 C4 C5 179.1(3) . . . . ?
C2 C3 C4 C36 178.9(3) . . . . ?
O3 C3 C4 C36 -3.6(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C36 C4 C5 C6 -177.9(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
O1 C1 C6 C5 -177.1(3) . . . . ?
C2 C1 C6 C14 -178.3(3) . . . . ?
O1 C1 C6 C14 5.7(5) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C14 177.5(3) . . . . ?
C12 C7 C8 C9 -0.4(5) . . . . ?
O2 C7 C8 C9 176.3(3) . . . . ?
C12 C7 C8 C14 176.8(3) . . . . ?
O2 C7 C8 C14 -6.5(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C14 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C8 C9 C10 C38 177.8(3) . . . . ?
C9 C10 C11 C12 -3.2(5) . . . . ?
C38 C10 C11 C12 -178.6(3) . . . . ?
C9 C10 C11 O4 -178.5(3) . . . . ?
C38 C10 C11 O4 6.1(5) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
O2 C7 C12 C11 -177.0(3) . . . . ?
C8 C7 C12 C17 -176.4(3) . . . . ?
O2 C7 C12 C17 6.9(5) . . . . ?
O4 C11 C12 C7 177.7(3) . . . . ?
C10 C11 C12 C7 2.2(5) . . . . ?
O4 C11 C12 C17 -6.2(5) . . . . ?
C10 C11 C12 C17 178.3(3) . . . . ?
C9 C8 C14 C15 -34.0(4) . . . . ?
C7 C8 C14 C15 149.0(3) . . . . ?
C9 C8 C14 C6 92.2(4) . . . . ?
C7 C8 C14 C6 -84.8(4) . . . . ?
C1 C6 C14 C8 86.1(4) . . . . ?
C5 C6 C14 C8 -90.9(4) . . . . ?
C1 C6 C14 C15 -148.0(3) . . . . ?
C5 C6 C14 C15 35.0(4) . . . . ?
C1 C2 C16 N1 87.6(4) . . . . ?
C3 C2 C16 N1 -94.8(4) . . . . ?
C7 C12 C17 N4 -104.6(4) . . . . ?
C11 C12 C17 N4 79.4(4) . . . . ?
N3 C18 C19 C20 -1.1(7) . . . . ?
C18 C19 C20 C21 1.4(7) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 N3 -1.1(5) . . . . ?
C20 C21 C22 C23 -179.4(3) . . . . ?
N3 C22 C23 N2 1.1(4) . . . . ?
C21 C22 C23 N2 179.5(3) . . . . ?
N3 C22 C23 C24 -178.6(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
N2 C23 C24 C25 0.2(4) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C23 C24 C25 N1 -0.2(4) . . . . ?
N4 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 N5 0.0(5) . . . . ?
C26 C27 C28 C29 178.7(4) . . . . ?
C33 N6 C29 C30 0.0 . . . . ?
Zn2 N6 C29 C30 -175.3(2) . . . . ?
C33 N6 C29 C28 -178.3(3) . . . . ?
Zn2 N6 C29 C28 6.4(3) . . . . ?
N5 C28 C29 C30 -172.5(3) . . . . ?
C27 C28 C29 C30 8.8(6) . . . . ?
N5 C28 C29 N6 5.7(4) . . . . ?
C27 C28 C29 N6 -173.0(4) . . . . ?
N6 C29 C30 C32 0.0 . . . . ?
C28 C29 C30 C32 178.1(3) . . . . ?
C29 C30 C32 C31 0.0 . . . . ?
C30 C32 C31 C33 0.0 . . . . ?
C32 C31 C33 N6 0.0 . . . . ?
C29 N6 C33 C31 0.0 . . . . ?
Zn2 N6 C33 C31 174.6(2) . . . . ?
C3 C4 C36 C37 145.9(4) . . . . ?
C5 C4 C36 C37 -37.0(5) . . . . ?
C3 C4 C36 C4 -84.6(4) . . . 4_575 ?
C5 C4 C36 C4 92.6(5) . . . 4_575 ?
C9 C10 C38 C10 -91.7(5) . . . 4_575 ?
C11 C10 C38 C10 83.5(4) . . . 4_575 ?
C9 C10 C38 C39 37.9(5) . . . . ?
C11 C10 C38 C39 -146.9(4) . . . . ?
N7 C40 C41 C42 0.9(10) . . . . ?
N7 C40 C41 C45 -179.7(6) . . . . ?
C40 C41 C42 C43 -1.4(8) . . . . ?
C45 C41 C42 C43 179.3(4) . . . . ?
C41 C42 C43 C44 1.4(8) . . . . ?
C41 C42 C43 C46 178.9(5) . . . . ?
C42 C43 C44 N7 -0.9(10) . . . . ?
C46 C43 C44 N7 -178.4(6) . . . . ?
C40 C41 C45 O5 -2.6(8) . . . . ?
C42 C41 C45 O5 176.8(5) . . . . ?
C40 C41 C45 O6 -179.5(5) . . . . ?
C42 C41 C45 O6 -0.1(7) . . . . ?
C44 C43 C46 O10 164.7(12) . . . . ?
C42 C43 C46 O10 -12.6(14) . . . . ?
C44 C43 C46 O9 6.3(8) . . . . ?
C42 C43 C46 O9 -171.0(5) . . . . ?
C44 C43 C46 O10' -164.5(7) . . . . ?
C42 C43 C46 O10' 18.1(9) . . . . ?
C44 C43 C46 Zn2 21.6(13) . . . . ?
C42 C43 C46 Zn2 -155.7(8) . . . . ?
N8 C47 C48 C49 0.1(6) . . . . ?
N8 C47 C48 C50 -178.5(4) . . . . ?
C47 C48 C49 C48 0.0(7) . . . 4_575 ?
C50 C48 C49 C48 178.6(3) . . . 4_575 ?
C49 C48 C50 O8' -31.2(8) . . . . ?
C47 C48 C50 O8' 147.3(6) . . . . ?
C49 C48 C50 O7 174.0(4) . . . . ?
C47 C48 C50 O7 -7.5(6) . . . . ?
C49 C48 C50 O8 3.3(7) . . . . ?
C47 C48 C50 O8 -178.2(5) . . . . ?
N9 C52 C53 C54 0.7(13) . . . . ?
N9 C52 C53 C51 -178.6(8) . . . . ?
O11' C51 C53 C52 -4.1(12) . . . . ?
O12' C51 C53 C52 165.4(11) . . . . ?
O12 C51 C53 C52 -163.5(10) . . . . ?
O11 C51 C53 C52 8.1(9) . . . . ?
Zn2 C51 C53 C52 11(2) . . . . ?
O11' C51 C53 C54 176.6(9) . . . . ?
O12' C51 C53 C54 -13.9(13) . . . . ?
O12 C51 C53 C54 17.3(11) . . . . ?
O11 C51 C53 C54 -171.2(6) . . . . ?
Zn2 C51 C53 C54 -168.4(19) . . . . ?
C52 C53 C54 C53 -1.2(10) . . . 4_575 ?
C51 C53 C54 C53 178.1(4) . . . 4_575 ?
C24 C25 N1 N2 0.0(4) . . . . ?
C24 C25 N1 C16 -177.9(3) . . . . ?
C2 C16 N1 C25 -3.6(5) . . . . ?
C2 C16 N1 N2 178.6(3) . . . . ?
C24 C23 N2 N1 -0.2(3) . . . . ?
C22 C23 N2 N1 -180.0(3) . . . . ?
C24 C23 N2 Zn1 -180.0(2) . . . . ?
C22 C23 N2 Zn1 0.3(3) . . . . ?
C25 N1 N2 C23 0.1(3) . . . . ?
C16 N1 N2 C23 178.4(3) . . . . ?
C25 N1 N2 Zn1 179.8(2) . . . . ?
C16 N1 N2 Zn1 -2.0(4) . . . . ?
C21 C22 N3 C18 1.4(5) . . . . ?
C23 C22 N3 C18 179.8(3) . . . . ?
C21 C22 N3 Zn1 179.7(2) . . . . ?
C23 C22 N3 Zn1 -1.8(4) . . . . ?
C19 C18 N3 C22 -0.3(6) . . . . ?
C19 C18 N3 Zn1 -178.4(3) . . . . ?
C27 C26 N4 N5 -0.2(4) . . . . ?
C27 C26 N4 C17 -178.2(4) . . . . ?
C12 C17 N4 N5 166.5(3) . . . . ?
C12 C17 N4 C26 -15.6(6) . . . . ?
C27 C28 N5 N4 -0.1(4) . . . . ?
C29 C28 N5 N4 -179.1(3) . . . . ?
C27 C28 N5 Zn2 163.7(3) . . . . ?
C29 C28 N5 Zn2 -15.3(4) . . . . ?
C26 N4 N5 C28 0.2(4) . . . . ?
C17 N4 N5 C28 178.5(3) . . . . ?
C26 N4 N5 Zn2 -157.9(3) . . . . ?
C17 N4 N5 Zn2 20.4(5) . . . . ?
C41 C40 N7 C44 -0.4(11) . . . . ?
C43 C44 N7 C40 0.5(11) . . . . ?
C48 C47 N8 C47 -0.1(8) . . . 4_575 ?
C53 C52 N9 C52 -0.1(18) . . . 4_575 ?
C6 C1 O1 C13 -81.7(4) . . . . ?
C2 C1 O1 C13 102.1(3) . . . . ?
O2 C13 O1 C1 91.3(4) . . . . ?
C12 C7 O2 C13 -98.8(4) . . . . ?
C8 C7 O2 C13 84.4(4) . . . . ?
O1 C13 O2 C7 -93.8(3) . . . . ?
O3 C34 O3 C3 -94.9(4) 4_575 . . . ?
C4 C3 O3 C34 79.8(4) . . . . ?
C2 C3 O3 C34 -102.6(4) . . . . ?
C12 C11 O4 C35 101.9(4) . . . . ?
C10 C11 O4 C35 -82.6(4) . . . . ?
O4 C35 O4 C11 92.9(4) 4_575 . . . ?
O5 C45 O6 Zn1 1.0(7) . . . . ?
C41 C45 O6 Zn1 177.7(3) . . . . ?
O8' C50 O7 Zn1 6.1(7) . . . . ?
O8 C50 O7 Zn1 -27.7(7) . . . . ?
C48 C50 O7 Zn1 162.4(3) . . . . ?
O7 C50 O8 O8' 81.5(14) . . . . ?
C48 C50 O8 O8' -108.1(13) . . . . ?
O10 C46 O9 Zn2 11.3(11) . . . . ?
O10' C46 O9 Zn2 -18.1(9) . . . . ?
C43 C46 O9 Zn2 172.0(3) . . . . ?
O9 C46 O10 O10' -120(2) . . . . ?
C43 C46 O10 O10' 82(2) . . . . ?
Zn2 C46 O10 O10' -112(2) . . . . ?
O9 C46 O10 Zn2 -8.3(8) . . . . ?
O10' C46 O10 Zn2 112(2) . . . . ?
C43 C46 O10 Zn2 -166.4(8) . . . . ?
O12' C51 O11 O11' 61(4) . . . . ?
O12 C51 O11 O11' 26(4) . . . . ?
C53 C51 O11 O11' -145(3) . . . . ?
Zn2 C51 O11 O11' 36(3) . . . . ?
O11' C51 O11 Zn2 -36(3) . . . . ?
O12' C51 O11 Zn2 25.8(14) . . . . ?
O12 C51 O11 Zn2 -9.7(11) . . . . ?
C53 C51 O11 Zn2 179.4(4) . . . . ?
O11' C51 O12 O12' 113(3) . . . . ?
O11 C51 O12 O12' 105(3) . . . . ?
C53 C51 O12 O12' -86(3) . . . . ?
Zn2 C51 O12 O12' 96(3) . . . . ?
O11' C51 O12 Zn2 17.5(10) . . . . ?
O12' C51 O12 Zn2 -96(3) . . . . ?
O11 C51 O12 Zn2 9.1(10) . . . . ?
C53 C51 O12 Zn2 178.8(6) . . . . ?
C50 O8 O8' Zn1 -82.6(8) . . . . ?
O7 C50 O8' O8 -115.2(12) . . . . ?
C48 C50 O8' O8 88.4(13) . . . . ?
O7 C50 O8' Zn1 -4.7(5) . . . . ?
O8 C50 O8' Zn1 110.5(12) . . . . ?
C48 C50 O8' Zn1 -161.1(4) . . . . ?
Zn2 O10 O10' C46 -84.6(15) . . . . ?
O9 C46 O10' O10 76(2) . . . . ?
C43 C46 O10' O10 -115(2) . . . . ?
Zn2 C46 O10' O10 63(2) . . . . ?
Zn2 O11 O11' C51 134(3) . . . . ?
C51 O11 O11' Zn2 -134(3) . . . . ?
O12' C51 O11' O11 -129(3) . . . . ?
O12 C51 O11' O11 -158(3) . . . . ?
C53 C51 O11' O11 40(4) . . . . ?
Zn2 C51 O11' O11 -136(4) . . . . ?
O12' C51 O11' Zn2 6.7(15) . . . . ?
O12 C51 O11' Zn2 -22.5(12) . . . . ?
O11 C51 O11' Zn2 136(4) . . . . ?
C53 C51 O11' Zn2 176.0(4) . . . . ?
Zn2 O12 O12' C51 82.4(8) . . . . ?
C51 O12 O12' Zn2 -82.4(8) . . . . ?
O11' C51 O12' O12 -80(3) . . . . ?
O11 C51 O12' O12 -98(3) . . . . ?
C53 C51 O12' O12 110(2) . . . . ?
Zn2 C51 O12' O12 -75(2) . . . . ?
O11' C51 O12' Zn2 -5.1(12) . . . . ?
O12 C51 O12' Zn2 75(2) . . . . ?
O11 C51 O12' Zn2 -23.4(12) . . . . ?
C53 C51 O12' Zn2 -174.9(6) . . . . ?
