#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:53:27 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704478.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_7704478
loop_
_publ_author_name
'Karmakar, Anirban'
'Soliman, Mohamed M. A.'
'Rúbio, Guilherme M D M'
'Guedes da Silva, M Fátima C'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Synthesis and catalytic activities of a Zn(ii) based metallomacrocycle
 and a metal-organic framework towards one-pot deacetalization-Knoevenagel
 tandem reactions under different strategies: a comparative study.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8075
_journal_page_last               8085
_journal_paper_doi               10.1039/d0dt01312a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C108 H126 N20 O42 Zn5'
_chemical_formula_weight         2703.13
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.050(3)
_cell_angle_beta                 99.873(3)
_cell_angle_gamma                106.170(4)
_cell_formula_units_Z            1
_cell_length_a                   15.6267(16)
_cell_length_b                   15.6542(15)
_cell_length_c                   19.1920(17)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.38
_cell_volume                     4010.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23444
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         2.380
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.356
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12255
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0888
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9355
_reflns_number_total             12255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01312a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704477--7704478.cif.'
_cod_database_code               7704478
_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   0.788
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 1.0000 0.5000 0.0166(3) Uani 1 2 d S . P . .
Zn2 Zn 0.12618(4) 0.22175(4) 0.59031(3) 0.0184(2) Uani 1 1 d . . . . .
Zn3 Zn 0.82072(4) 0.89775(4) 0.31665(3) 0.0188(2) Uani 1 1 d . . . . .
O13 O 0.8695(3) 0.9156(3) 0.4222(2) 0.0185(8) Uani 1 1 d . . . . .
O2 O 0.0476(3) 0.0304(3) 0.4134(2) 0.0253(9) Uani 1 1 d . . . . .
O14 O 0.9734(3) 1.1372(3) 0.5326(2) 0.0232(9) Uani 1 1 d . . . . .
O12 O 1.1098(3) 1.1550(3) -0.2469(2) 0.0231(9) Uani 1 1 d . . . . .
O1 O 0.1400(3) 0.1917(3) 0.4804(2) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.7011(3) 0.7816(3) 0.2715(2) 0.0294(10) Uani 1 1 d . . . . .
O5 O 0.7331(3) 0.7091(3) 0.3498(2) 0.0276(9) Uani 1 1 d . . . . .
O7 O 0.7956(3) 0.9954(3) 0.2857(2) 0.0304(10) Uani 1 1 d . . . . .
O11 O 1.0872(3) 1.2490(3) -0.3077(2) 0.0274(10) Uani 1 1 d . . . . .
O15 O 0.1156(3) 0.3547(3) 0.6021(2) 0.0327(10) Uani 1 1 d . . . . .
O4 O 0.3835(3) 0.3335(3) -0.0241(2) 0.0341(11) Uani 1 1 d . . . . .
O9 O 0.7982(4) 1.4593(3) 0.2653(3) 0.0391(12) Uani 1 1 d . . . . .
O18 O 0.8522(4) 0.1737(4) 0.6112(3) 0.0482(13) Uani 1 1 d . . . . .
O3 O 0.1106(4) -0.0417(3) 0.0491(3) 0.0431(12) Uani 1 1 d . . . . .
N2 N 0.2482(3) 0.1732(4) 0.0407(3) 0.0246(11) Uani 1 1 d . . . . .
N6 N 0.8907(4) 1.3786(4) -0.0424(3) 0.0294(12) Uani 1 1 d . . . . .
H6N H 0.8847 1.3529 -0.0099 0.035 Uiso 1 1 calc R U . . .
N5 N 0.8241(4) 1.4343(4) 0.0811(3) 0.0247(11) Uani 1 1 d . . . . .
N3 N 0.3743(4) 0.3558(4) 0.0982(3) 0.0301(12) Uani 1 1 d . . . . .
H3N H 0.3422 0.3301 0.1228 0.036 Uiso 1 1 calc R U . . .
N4 N 0.8097(4) 1.3310(4) 0.1707(3) 0.0275(12) Uani 1 1 d . . . . .
H4N H 0.8130 1.3085 0.1237 0.033 Uiso 1 1 calc R U . . .
O8 O 0.8822(4) 1.1287(4) 0.3980(3) 0.0459(13) Uani 1 1 d . . . . .
C1 C 0.1039(4) 0.1100(4) 0.4194(3) 0.0240(13) Uani 1 1 d . . . . .
N1 N 0.1956(4) 0.1141(4) 0.1460(3) 0.0316(12) Uani 1 1 d . . . . .
H1N H 0.2363 0.1696 0.1547 0.038 Uiso 1 1 calc R U . . .
O17 O 0.2749(4) 0.3326(4) 0.2093(3) 0.0528(14) Uani 1 1 d . . . . .
O10 O 0.8578(4) 1.4930(4) -0.0765(3) 0.0535(15) Uani 1 1 d . . . . .
O16 O 0.7257(4) 0.9359(5) 0.4877(4) 0.0628(17) Uani 1 1 d . . . . .
C13 C 0.2700(4) 0.2075(4) -0.0116(3) 0.0228(13) Uani 1 1 d . . . . .
C39 C 1.0293(4) 1.2600(4) -0.2003(3) 0.0227(13) Uani 1 1 d . . . . .
C3 C 0.0747(4) 0.0334(4) 0.2744(3) 0.0258(13) Uani 1 1 d . . . . .
H3 H 0.0223 -0.0169 0.2699 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8234(4) 1.1519(4) 0.2879(3) 0.0226(12) Uani 1 1 d . . . . .
C15 C 0.4480(4) 0.4451(5) 0.1435(4) 0.0303(14) Uani 1 1 d . . . . .
C42 C 1.0787(4) 1.2184(4) -0.2566(3) 0.0198(12) Uani 1 1 d . . . . .
C2 C 0.1304(4) 0.1084(4) 0.3485(3) 0.0239(13) Uani 1 1 d . U . . .
C17 C 0.5522(4) 0.6050(4) 0.1669(3) 0.0231(13) Uani 1 1 d . . . . .
H17 H 0.5712 0.6543 0.1503 0.028 Uiso 1 1 calc R U . . .
C4 C 0.0973(4) 0.0340(4) 0.2085(3) 0.0236(13) Uani 1 1 d . U . . .
H4 H 0.0586 -0.0154 0.1598 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5974(4) 0.6213(4) 0.2412(3) 0.0250(13) Uani 1 1 d . . . . .
C40 C 1.0142(4) 1.2296(4) -0.1434(3) 0.0247(13) Uani 1 1 d . . . . .
H40 H 1.0358 1.1815 -0.1391 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7939(4) 1.4637(4) 0.1425(3) 0.0247(13) Uani 1 1 d . . . . .
C38 C 0.9958(5) 1.3341(5) -0.2047(4) 0.0299(14) Uani 1 1 d . . . . .
H38 H 1.0047 1.3562 -0.2428 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4793(4) 0.5176(5) 0.1160(4) 0.0261(13) Uani 1 1 d . . . . .
H16 H 0.4514 0.5066 0.0651 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2245(4) 0.1550(5) -0.0909(3) 0.0274(14) Uani 1 1 d . . . . .
H12 H 0.2415 0.1808 -0.1254 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8348(4) 1.0871(5) 0.3288(3) 0.0260(13) Uani 1 1 d . . . . .
C9 C 0.1807(4) 0.0825(4) 0.0124(3) 0.0242(13) Uani 1 1 d . . . . .
C14 C 0.3479(4) 0.3054(5) 0.0198(3) 0.0231(13) Uani 1 1 d . . . . .
C21 C 0.6850(4) 0.7117(4) 0.2921(3) 0.0260(13) Uani 1 1 d . . . . .
C31 C 0.7540(5) 1.5363(5) 0.1592(4) 0.0306(14) Uani 1 1 d . . . . .
H31 H 0.7344 1.5554 0.2035 0.037 Uiso 1 1 calc R U . . .
C36 C 0.9349(4) 1.3404(4) -0.0973(4) 0.0275(14) Uani 1 1 d . . . . .
C37 C 0.9506(5) 1.3734(5) -0.1538(4) 0.0338(15) Uani 1 1 d . . . . .
H37 H 0.9302 1.4227 -0.1572 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5650(4) 0.5514(4) 0.2680(4) 0.0286(14) Uani 1 1 d . . . . .
H19 H 0.5936 0.5632 0.3190 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8162(5) 1.4772(5) 0.0326(4) 0.0293(14) Uani 1 1 d . . . . .
C26 C 0.8135(5) 1.2716(4) 0.2115(4) 0.0289(14) Uani 1 1 d . . . . .
C32 C 0.7453(5) 1.5776(5) 0.1081(4) 0.0345(15) Uani 1 1 d . . . . .
H32 H 0.7174 1.6242 0.1161 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1743(4) 0.1043(5) 0.2121(3) 0.0275(14) Uani 1 1 d . . . . .
C20 C 0.4913(5) 0.4647(5) 0.2206(4) 0.0346(16) Uani 1 1 d . . . . .
H20 H 0.4700 0.4187 0.2398 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1543(4) 0.0650(5) -0.1188(3) 0.0304(14) Uani 1 1 d . . . . .
H11 H 0.1221 0.0299 -0.1721 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1321(4) 0.0269(5) -0.0661(3) 0.0301(14) Uani 1 1 d . . . . .
H10 H 0.0855 -0.0346 -0.0834 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7787(5) 1.5492(5) 0.0431(4) 0.0321(15) Uani 1 1 d . . . . .
H33 H 0.7755 1.5780 0.0084 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7713(5) 1.1092(4) 0.2087(3) 0.0281(14) Uani 1 1 d . . . . .
H24 H 0.7395 1.0414 0.1821 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7675(5) 1.1693(5) 0.1696(4) 0.0321(15) Uani 1 1 d . . . . .
H25 H 0.7348 1.1416 0.1166 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8566(5) 1.4505(5) -0.0344(4) 0.0310(15) Uani 1 1 d . . . . .
C28 C 0.8649(5) 1.2524(5) 0.3273(4) 0.0366(16) Uani 1 1 d . . . . .
H28 H 0.8966 1.2807 0.3806 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9680(4) 1.2678(5) -0.0922(3) 0.0279(14) Uani 1 1 d . . . . .
H41 H 0.9589 1.2453 -0.0543 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1586(5) 0.0452(5) 0.0703(3) 0.0299(14) Uani 1 1 d . . . . .
C7 C 0.2133(5) 0.1783(5) 0.3525(4) 0.0382(17) Uani 1 1 d . . . . .
H7 H 0.2532 0.2266 0.4013 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2361(5) 0.1766(5) 0.2865(4) 0.0393(17) Uani 1 1 d . . . . .
H6 H 0.2917 0.2223 0.2904 0.047 Uiso 1 1 calc R U . . .
N9 N 0.7675(5) 0.1417(5) 0.6893(4) 0.0563(18) Uani 1 1 d . . . . .
C27 C 0.8610(5) 1.3123(5) 0.2905(4) 0.0338(15) Uani 1 1 d . . . . .
H27 H 0.8903 1.3803 0.3186 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8015(4) 1.4178(5) 0.1990(3) 0.0276(14) Uani 1 1 d . . . . .
C49 C 0.8257(5) 0.1287(6) 0.6476(5) 0.0480(19) Uani 1 1 d . . . . .
H49 H 0.8486 0.0794 0.6462 0.058 Uiso 1 1 calc R U . . .
N8 N 0.2982(6) 0.4883(5) 0.2864(5) 0.072(2) Uani 1 1 d . . . . .
C45 C 0.6757(6) 0.8567(8) 0.4868(6) 0.065(3) Uani 1 1 d . . . . .
H45 H 0.6927 0.8022 0.4684 0.078 Uiso 1 1 calc R U . . .
N10 N 0.4645(6) 0.8312(8) 0.1245(7) 0.094(3) Uani 1 1 d . . . . .
C47 C 0.2949(7) 0.3965(7) 0.2739(6) 0.069(3) Uani 1 1 d . . . . .
H47 H 0.3086 0.3826 0.3168 0.083 Uiso 1 1 calc R U . . .
N7 N 0.6011(6) 0.8468(9) 0.5101(7) 0.102(3) Uani 1 1 d . . . . .
C51 C 0.7419(7) 0.0858(9) 0.7333(7) 0.077(3) Uani 1 1 d . . . . .
H51A H 0.6991 0.1067 0.7592 0.115 Uiso 1 1 calc R U . . .
H51B H 0.7126 0.0170 0.6983 0.115 Uiso 1 1 calc R U . . .
H51C H 0.7969 0.0966 0.7716 0.115 Uiso 1 1 calc R U . . .
C50 C 0.7305(8) 0.2198(9) 0.6941(7) 0.081(3) Uani 1 1 d . . . . .
H50A H 0.6894 0.2209 0.7260 0.122 Uiso 1 1 calc R U . . .
H50B H 0.7813 0.2824 0.7169 0.122 Uiso 1 1 calc R U . . .
H50C H 0.6966 0.2070 0.6425 0.122 Uiso 1 1 calc R U . . .
C48 C 0.2791(8) 0.5159(9) 0.2252(8) 0.089(4) Uani 1 1 d . . . . .
H48A H 0.2853 0.5838 0.2465 0.134 Uiso 1 1 calc R U . . .
H48B H 0.3224 0.5074 0.1958 0.134 Uiso 1 1 calc R U . . .
H48C H 0.2165 0.4754 0.1913 0.134 Uiso 1 1 calc R U . . .
C55 C 0.5592(7) 0.8483(9) 0.1585(8) 0.087(3) Uani 1 1 d . . . . .
H55A H 0.5661 0.7864 0.1493 0.130 Uiso 1 1 calc R U . . .
H55B H 0.5981 0.8816 0.1355 0.130 Uiso 1 1 calc R U . . .
H55C H 0.5774 0.8883 0.2139 0.130 Uiso 1 1 calc R U . . .
C57 C 0.4327(12) 0.8997(13) 0.1268(10) 0.140(7) Uani 1 1 d . . . . .
H57 H 0.4781 0.9626 0.1561 0.168 Uiso 1 1 calc R U . . .
O19 O 0.3582(7) 0.9009(9) 0.0998(8) 0.167(5) Uani 1 1 d . U . . .
C56 C 0.4048(12) 0.7322(11) 0.0868(12) 0.147(6) Uani 1 1 d . U . . .
H56A H 0.4399 0.6916 0.0907 0.220 Uiso 1 1 calc R U . . .
H56B H 0.3566 0.7219 0.1112 0.220 Uiso 1 1 calc R U . . .
H56C H 0.3770 0.7150 0.0326 0.220 Uiso 1 1 calc R U . . .
C43 C 0.5671(10) 0.9300(14) 0.5373(11) 0.141(7) Uani 1 1 d . . . . .
H43A H 0.5119 0.9093 0.5520 0.212 Uiso 1 1 calc R U . . .
H43B H 0.6149 0.9851 0.5816 0.212 Uiso 1 1 calc R U . . .
H43C H 0.5527 0.9489 0.4956 0.212 Uiso 1 1 calc R U . . .
C44 C 0.5518(11) 0.7491(17) 0.5113(15) 0.199(11) Uani 1 1 d . . . . .
H44A H 0.4986 0.7513 0.5294 0.298 Uiso 1 1 calc R U . . .
H44B H 0.5316 0.6971 0.4593 0.298 Uiso 1 1 calc R U . . .
H44C H 0.5942 0.7370 0.5458 0.298 Uiso 1 1 calc R U . . .
C46 C 0.3117(15) 0.5593(13) 0.3672(10) 0.160(7) Uani 1 1 d . U . . .
H46A H 0.3127 0.6209 0.3674 0.239 Uiso 1 1 calc R U . . .
H46B H 0.2613 0.5335 0.3853 0.239 Uiso 1 1 calc R U . . .
H46C H 0.3699 0.5692 0.4013 0.239 Uiso 1 1 calc R U . . .
O21 O 0.1865(4) 0.7951(4) 0.9908(3) 0.0482(13) Uani 1 1 d . . . . .
O22 O 0.9349(6) 0.3552(6) 0.6005(5) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.8236 0.9222 0.4422 0.117 Uiso 1 1 d R U . . .
H15A H 0.1450 0.4146 0.6437 0.117 Uiso 1 1 d R U . . .
H15B H 0.0603 0.3557 0.6014 0.117 Uiso 1 1 d R U . . .
H21A H 0.1660 0.8442 1.0074 0.117 Uiso 1 1 d R U . . .
H21B H 0.2446 0.8317 1.0271 0.117 Uiso 1 1 d R U . . .
H14A H 0.9431 1.1343 0.4859 0.117 Uiso 1 1 d R U . . .
H14B H 0.9331 1.1494 0.5577 0.117 Uiso 1 1 d R U . . .
H22A H 0.9090 0.2983 0.6034 0.117 Uiso 1 1 d R U . . .
H22B H 0.9077 0.3959 0.6248 0.117 Uiso 1 1 d 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Zn1 O13 180.0 . 2_776 ?
O13 Zn1 O2 89.40(15) . 2_666 ?
O13 Zn1 O2 90.60(15) 2_776 2_666 ?
O13 Zn1 O2 90.60(15) . 1_665 ?
O13 Zn1 O2 89.40(15) 2_776 1_665 ?
O2 Zn1 O2 180.0 2_666 1_665 ?
O13 Zn1 O14 86.19(15) . 2_776 ?
O13 Zn1 O14 93.81(15) 2_776 2_776 ?
O2 Zn1 O14 86.74(15) 2_666 2_776 ?
O2 Zn1 O14 93.27(15) 1_665 2_776 ?
O13 Zn1 O14 93.81(15) . . ?
O13 Zn1 O14 86.19(15) 2_776 . ?
O2 Zn1 O14 93.27(15) 2_666 . ?
O2 Zn1 O14 86.73(15) 1_665 . ?
O14 Zn1 O14 180.00(19) 2_776 . ?
O13 Zn1 Zn2 42.09(10) . 2_666 ?
O13 Zn1 Zn2 137.91(10) 2_776 2_666 ?
O2 Zn1 Zn2 77.72(11) 2_666 2_666 ?
O2 Zn1 Zn2 102.28(11) 1_665 2_666 ?
O14 Zn1 Zn2 45.84(11) 2_776 2_666 ?
O14 Zn1 Zn2 134.16(11) . 2_666 ?
O13 Zn1 Zn2 137.91(10) . 1_665 ?
O13 Zn1 Zn2 42.09(10) 2_776 1_665 ?
O2 Zn1 Zn2 102.28(11) 2_666 1_665 ?
O2 Zn1 Zn2 77.72(11) 1_665 1_665 ?
O14 Zn1 Zn2 134.16(11) 2_776 1_665 ?
O14 Zn1 Zn2 45.84(11) . 1_665 ?
Zn2 Zn1 Zn2 180.0 2_666 1_665 ?
O1 Zn2 O5 96.38(16) . 2_666 ?
O1 Zn2 O15 91.25(16) . . ?
O5 Zn2 O15 91.05(18) 2_666 . ?
O1 Zn2 O11 169.49(17) . 1_446 ?
O5 Zn2 O11 93.46(17) 2_666 1_446 ?
O15 Zn2 O11 84.89(16) . 1_446 ?
O1 Zn2 O13 89.53(15) . 2_666 ?
O5 Zn2 O13 91.32(16) 2_666 2_666 ?
O15 Zn2 O13 177.41(16) . 2_666 ?
O11 Zn2 O13 93.92(15) 1_446 2_666 ?
O1 Zn2 O14 87.53(15) . 1_445 ?
O5 Zn2 O14 173.86(15) 2_666 1_445 ?
O15 Zn2 O14 93.61(17) . 1_445 ?
O11 Zn2 O14 82.97(16) 1_446 1_445 ?
O13 Zn2 O14 83.96(15) 2_666 1_445 ?
O1 Zn2 Zn1 78.76(11) . 1_445 ?
O5 Zn2 Zn1 131.24(12) 2_666 1_445 ?
O15 Zn2 Zn1 137.09(13) . 1_445 ?
O11 Zn2 Zn1 97.45(12) 1_446 1_445 ?
O13 Zn2 Zn1 40.75(10) 2_666 1_445 ?
O14 Zn2 Zn1 44.88(10) 1_445 1_445 ?
O13 Zn3 O7 126.33(17) . . ?
O13 Zn3 O12 113.22(16) . 2_775 ?
O7 Zn3 O12 103.15(17) . 2_775 ?
O13 Zn3 O6 104.83(16) . . ?
O7 Zn3 O6 106.51(18) . . ?
O12 Zn3 O6 99.53(18) 2_775 . ?
Zn3 O13 Zn1 129.37(18) . . ?
Zn3 O13 Zn2 104.52(17) . 2_666 ?
Zn1 O13 Zn2 97.15(15) . 2_666 ?
Zn3 O13 H13A 102.8 . . ?
Zn1 O13 H13A 114.1 . . ?
Zn2 O13 H13A 106.4 2_666 . ?
C1 O2 Zn1 128.7(4) . 1_445 ?
Zn1 O14 Zn2 89.28(14) . 1_665 ?
Zn1 O14 H14A 104.5 . . ?
Zn2 O14 H14A 121.8 1_665 . ?
Zn1 O14 H14B 123.5 . . ?
Zn2 O14 H14B 120.6 1_665 . ?
H14A O14 H14B 98.2 . . ?
C42 O12 Zn3 117.7(3) . 2_775 ?
C1 O1 Zn2 128.4(4) . . ?
C21 O6 Zn3 124.5(4) . . ?
C21 O5 Zn2 131.5(4) . 2_666 ?
C22 O7 Zn3 122.8(4) . . ?
C42 O11 Zn2 142.6(4) . 1_664 ?
Zn2 O15 H15A 128.3 . . ?
Zn2 O15 H15B 113.5 . . ?
H15A O15 H15B 93.7 . . ?
C13 N2 C9 117.4(5) . . ?
C35 N6 C36 128.0(5) . . ?
C35 N6 H6N 116.0 . . ?
C36 N6 H6N 116.0 . . ?
C30 N5 C34 117.1(5) . . ?
C14 N3 C15 126.6(5) . . ?
C14 N3 H3N 116.7 . . ?
C15 N3 H3N 116.7 . . ?
C29 N4 C26 125.5(5) . . ?
C29 N4 H4N 117.2 . . ?
C26 N4 H4N 117.2 . . ?
O2 C1 O1 126.4(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 116.8(5) . . ?
C8 N1 C5 126.9(5) . . ?
C8 N1 H1N 116.5 . . ?
C5 N1 H1N 116.5 . . ?
N2 C13 C12 122.3(5) . . ?
N2 C13 C14 117.0(5) . . ?
C12 C13 C14 120.7(5) . . ?
C40 C39 C38 117.1(5) . . ?
C40 C39 C42 122.8(5) . . ?
C38 C39 C42 120.1(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C28 C23 C24 119.3(5) . . ?
C28 C23 C22 120.6(5) . . ?
C24 C23 C22 120.1(5) . . ?
N3 C15 C20 117.7(5) . . ?
N3 C15 C16 123.2(5) . . ?
C20 C15 C16 119.1(6) . . ?
O11 C42 O12 125.6(5) . . ?
O11 C42 C39 118.1(5) . . ?
O12 C42 C39 116.2(5) . . ?
C3 C2 C7 117.5(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 122.3(5) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 C21 121.0(5) . . ?
C19 C18 C21 119.7(5) . . ?
C39 C40 C41 122.4(5) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
N5 C30 C31 124.0(5) . . ?
N5 C30 C29 119.2(5) . . ?
C31 C30 C29 116.8(5) . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
O8 C22 O7 128.0(5) . . ?
O8 C22 C23 117.2(5) . . ?
O7 C22 C23 114.8(5) . . ?
N2 C9 C10 123.0(5) . . ?
N2 C9 C8 116.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
O4 C14 N3 125.0(6) . . ?
O4 C14 C13 120.9(5) . . ?
N3 C14 C13 114.1(5) . . ?
O5 C21 O6 127.1(6) . . ?
O5 C21 C18 116.3(5) . . ?
O6 C21 C18 116.6(5) . . ?
C32 C31 C30 117.6(6) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C37 C36 C41 118.7(5) . . ?
C37 C36 N6 123.6(6) . . ?
C41 C36 N6 117.7(5) . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N5 C34 C33 124.0(6) . . ?
N5 C34 C35 118.2(5) . . ?
C33 C34 C35 117.7(6) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 N4 121.7(6) . . ?
C25 C26 N4 118.3(6) . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C4 C5 N1 124.4(5) . . ?
C4 C5 C6 119.0(5) . . ?
N1 C5 C6 116.5(5) . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C34 C33 C32 117.7(6) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
O10 C35 N6 124.3(5) . . ?
O10 C35 C34 120.8(6) . . ?
N6 C35 C34 114.9(5) . . ?
C23 C28 C27 121.8(6) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C40 C41 C36 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O3 C8 N1 124.8(5) . . ?
O3 C8 C9 120.7(5) . . ?
N1 C8 C9 114.5(5) . . ?
C6 C7 C2 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C49 N9 C51 123.0(8) . . ?
C49 N9 C50 118.4(8) . . ?
C51 N9 C50 118.5(7) . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O9 C29 N4 124.1(6) . . ?
O9 C29 C30 120.6(5) . . ?
N4 C29 C30 115.3(5) . . ?
O18 C49 N9 126.9(8) . . ?
O18 C49 H49 116.5 . . ?
N9 C49 H49 116.5 . . ?
C47 N8 C48 122.8(9) . . ?
C47 N8 C46 118.5(11) . . ?
C48 N8 C46 118.3(11) . . ?
O16 C45 N7 123.7(10) . . ?
O16 C45 H45 118.2 . . ?
N7 C45 H45 118.2 . . ?
C57 N10 C56 120.5(13) . . ?
C57 N10 C55 124.5(12) . . ?
C56 N10 C55 115.0(12) . . ?
O17 C47 N8 122.1(9) . . ?
O17 C47 H47 119.0 . . ?
N8 C47 H47 119.0 . . ?
C45 N7 C43 121.2(11) . . ?
C45 N7 C44 117.7(13) . . ?
C43 N7 C44 121.1(12) . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N10 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O19 C57 N10 134.7(18) . . ?
O19 C57 H57 112.6 . . ?
N10 C57 H57 112.6 . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H21A O21 H21B 92.9 . . ?
H22A O22 H22B 106.6 . . ?
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 O13 2.042(4) . ?
Zn1 O13 2.042(4) 2_776 ?
Zn1 O2 2.083(4) 2_666 ?
Zn1 O2 2.083(4) 1_665 ?
Zn1 O14 2.191(4) 2_776 ?
Zn1 O14 2.191(4) . ?
Zn1 Zn2 3.1041(7) 2_666 ?
Zn1 Zn2 3.1041(7) 1_665 ?
Zn2 O1 2.054(4) . ?
Zn2 O5 2.060(4) 2_666 ?
Zn2 O15 2.069(4) . ?
Zn2 O11 2.083(4) 1_446 ?
Zn2 O13 2.097(4) 2_666 ?
Zn2 O14 2.227(4) 1_445 ?
Zn2 Zn1 3.1041(7) 1_445 ?
Zn3 O13 1.926(4) . ?
Zn3 O7 1.938(4) . ?
Zn3 O12 1.963(4) 2_775 ?
Zn3 O6 1.993(4) . ?
O13 Zn2 2.097(4) 2_666 ?
O13 H13A 0.8834 . ?
O2 C1 1.261(7) . ?
O2 Zn1 2.083(4) 1_445 ?
O14 Zn2 2.227(4) 1_665 ?
O14 H14A 0.9184 . ?
O14 H14B 0.8777 . ?
O12 C42 1.276(7) . ?
O12 Zn3 1.963(4) 2_775 ?
O1 C1 1.272(7) . ?
O6 C21 1.267(7) . ?
O5 C21 1.247(7) . ?
O5 Zn2 2.060(4) 2_666 ?
O7 C22 1.265(8) . ?
O11 C42 1.246(7) . ?
O11 Zn2 2.083(4) 1_664 ?
O15 H15A 0.9078 . ?
O15 H15B 0.8666 . ?
O4 C14 1.227(7) . ?
O9 C29 1.222(7) . ?
O18 C49 1.202(9) . ?
O3 C8 1.228(8) . ?
N2 C13 1.346(7) . ?
N2 C9 1.356(8) . ?
N6 C35 1.348(8) . ?
N6 C36 1.403(7) . ?
N6 H6N 0.8600 . ?
N5 C30 1.322(7) . ?
N5 C34 1.336(8) . ?
N3 C14 1.345(8) . ?
N3 C15 1.386(8) . ?
N3 H3N 0.8600 . ?
N4 C29 1.323(8) . ?
N4 C26 1.420(8) . ?
N4 H4N 0.8600 . ?
O8 C22 1.230(7) . ?
C1 C2 1.483(8) . ?
N1 C8 1.359(8) . ?
N1 C5 1.415(8) . ?
N1 H1N 0.8600 . ?
O17 C47 1.200(10) . ?
O10 C35 1.215(8) . ?
O16 C45 1.260(12) . ?
C13 C12 1.379(8) . ?
C13 C14 1.497(8) . ?
C39 C40 1.369(8) . ?
C39 C38 1.421(9) . ?
C39 C42 1.501(8) . ?
C3 C4 1.372(8) . ?
C3 C2 1.402(9) . ?
C3 H3 0.9300 . ?
C23 C28 1.369(9) . ?
C23 C24 1.401(8) . ?
C23 C22 1.518(8) . ?
C15 C20 1.398(9) . ?
C15 C16 1.420(8) . ?
C2 C7 1.413(9) . ?
C17 C18 1.377(8) . ?
C17 C16 1.384(8) . ?
C17 H17 0.9300 . ?
C4 C5 1.358(8) . ?
C4 H4 0.9300 . ?
C18 C19 1.379(9) . ?
C18 C21 1.517(8) . ?
C40 C41 1.380(8) . ?
C40 H40 0.9300 . ?
C30 C31 1.409(9) . ?
C30 C29 1.505(8) . ?
C38 C37 1.371(9) . ?
C38 H38 0.9300 . ?
C16 H16 0.9300 . ?
C12 C11 1.368(9) . ?
C12 H12 0.9300 . ?
C9 C10 1.378(8) . ?
C9 C8 1.478(8) . ?
C31 C32 1.363(9) . ?
C31 H31 0.9300 . ?
C36 C37 1.389(9) . ?
C36 C41 1.399(9) . ?
C37 H37 0.9300 . ?
C19 C20 1.371(9) . ?
C19 H19 0.9300 . ?
C34 C33 1.379(9) . ?
C34 C35 1.506(8) . ?
C26 C27 1.382(9) . ?
C26 C25 1.401(9) . ?
C32 C33 1.407(9) . ?
C32 H32 0.9300 . ?
C5 C6 1.418(9) . ?
C20 H20 0.9300 . ?
C11 C10 1.393(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C24 C25 1.405(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C28 C27 1.370(9) . ?
C28 H28 0.9300 . ?
C41 H41 0.9300 . ?
C7 C6 1.367(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
N9 C49 1.322(10) . ?
N9 C51 1.445(12) . ?
N9 C50 1.473(12) . ?
C27 H27 0.9300 . ?
C49 H49 0.9300 . ?
N8 C47 1.354(12) . ?
N8 C48 1.405(13) . ?
N8 C46 1.485(18) . ?
C45 N7 1.309(12) . ?
C45 H45 0.9300 . ?
N10 C57 1.292(16) . ?
N10 C56 1.398(16) . ?
N10 C55 1.418(13) . ?
C47 H47 0.9300 . ?
N7 C43 1.497(18) . ?
N7 C44 1.52(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 O19 1.198(15) . ?
C57 H57 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O21 H21A 0.8893 . ?
O21 H21B 0.9201 . ?
O22 H22A 0.8956 . ?
O22 H22B 0.8994 . ?
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
N6 H6N N5 0.86 2.28 2.707(7) 110.6 .
N6 H6N O21 0.86 2.46 3.217(7) 147.1 2_676
N3 H3N O17 0.86 2.11 2.910(7) 155.0 .
N4 H4N O21 0.86 2.22 3.040(7) 160.4 2_676
N1 H1N N2 0.86 2.25 2.666(7) 110.1 .
N1 H1N O17 0.86 2.23 2.974(7) 144.7 .
C4 H4 O3 0.93 2.34 2.925(7) 120.3 .
C16 H16 O4 0.93 2.42 2.903(8) 112.5 .
C12 H12 O12 0.93 2.65 3.214(7) 119.3 1_445
C37 H37 O10 0.93 2.23 2.839(8) 122.7 .
C45 H45 O1 0.93 2.59 3.194(10) 122.9 2_666
C45 H45 O5 0.93 2.52 3.264(10) 137.7 .
C48 H48C O10 0.96 2.58 3.192(14) 121.6 2_675
O13 H13A O16 0.88 1.91 2.795(6) 178.4 .
O15 H15A O9 0.91 1.94 2.844(6) 176.8 2_676
O15 H15B O22 0.87 1.95 2.820(9) 178.6 1_455
O21 H21A O3 0.89 2.16 3.045(7) 177.0 1_566
O21 H21B O19 0.92 1.81 2.726(12) 178.3 1_556
O14 H14A O8 0.92 1.75 2.665(6) 178.0 .
O14 H14B O18 0.88 1.80 2.674(6) 178.4 1_565
O22 H22A O18 0.90 1.98 2.872(10) 179.2 .
