#------------------------------------------------------------------------------
#$Date: 2017-07-08 13:22:20 +0300 (Sat, 08 Jul 2017) $
#$Revision: 198574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043542.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_7043542
loop_
_publ_author_name
'chen, ming-tsz'
'Chen, Chi-Tien'
_publ_section_title
;
 An Unprecedented Zn10O4 Heteroadamantane Cage Containing
 Anilido-Pyridinate Ligand and its Activities for Ring Opening
 Polymerization of L-Lactide and ε-Caprolactone
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01925D
_journal_year                    2017
_chemical_formula_moiety         'C72 H108 N16 O12 Zn10'
_chemical_formula_sum            'C72 H108 N16 O12 Zn10'
_chemical_formula_weight         2043.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1nw6vl
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.0700(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.581(2)
_cell_length_b                   12.7359(3)
_cell_length_c                   25.616(4)
_cell_measurement_reflns_used    10647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1496
_cell_measurement_theta_min      2.6118
_cell_volume                     9262.1(16)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34749
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.6244
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5301
_reflns_number_total             9039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01925d2.cif
_cod_data_source_block           ctc351c_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        9262.0(14)
_cod_database_code               7043542
_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.
;
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.781
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.03486(2) 0.95510(4) 0.15823(3) 0.02535(14) Uani 1 1 d . . . . .
Zn2 Zn 0.0000 0.93955(5) 0.2500 0.02245(18) Uani 1 2 d S T P . .
Zn3 Zn -0.02559(2) 0.79991(4) 0.13783(3) 0.02246(13) Uani 1 1 d . . . . .
Zn4 Zn 0.0000 0.64336(5) 0.2500 0.02234(19) Uani 1 2 d S T P . .
Zn5 Zn 0.08154(2) 0.78358(4) 0.29002(3) 0.02299(14) Uani 1 1 d . . . . .
Zn6 Zn 0.10955(2) 0.63015(4) 0.38066(3) 0.02857(15) Uani 1 1 d . . . . .
O1 O -0.0905(2) 0.5361(4) -0.0376(3) 0.0726(17) Uani 0.75 1 d . U P A 1
O1' O -0.1024(6) 0.6629(12) -0.0295(8) 0.055(4) Uani 0.25 1 d . U P A 2
O2 O 0.20392(13) 0.6887(4) 0.2781(2) 0.0749(12) Uani 1 1 d . U . . .
O3 O 0.1977(5) 1.0599(8) 0.3214(8) 0.135(6) Uani 0.4 1 d D U P B 1
O3' O 0.2221(3) 0.9743(8) 0.3757(4) 0.117(3) Uani 0.6 1 d D U P B 2
O4 O -0.12808(13) 0.9083(4) -0.08530(18) 0.0747(14) Uani 1 1 d D U . . .
O5 O 0.03166(9) 0.8668(2) 0.21948(14) 0.0213(7) Uani 1 1 d . U . . .
O6 O 0.05124(9) 0.7161(2) 0.32833(14) 0.0205(7) Uani 1 1 d . U . . .
N1 N 0.04889(13) 0.8428(3) 0.11357(18) 0.0249(9) Uani 1 1 d . . . . .
N2 N -0.00534(13) 0.7173(3) 0.09399(19) 0.0278(9) Uani 1 1 d . . . . .
N3 N 0.03539(12) 0.5444(3) 0.22955(18) 0.0259(9) Uani 1 1 d . . . . .
N4 N 0.10588(12) 0.6388(3) 0.28702(18) 0.0261(9) Uani 1 1 d . . . . .
N5 N 0.15976(12) 0.7441(3) 0.43730(19) 0.0288(10) Uani 1 1 d . . . . .
N6 N 0.13669(13) 0.8677(3) 0.35716(19) 0.0319(10) Uani 1 1 d . . . . .
N7 N -0.04479(12) 1.0382(3) 0.17353(18) 0.0267(9) Uani 1 1 d . . . . .
N8 N -0.04718(12) 0.9448(3) 0.09312(18) 0.0233(9) Uani 1 1 d . . . . .
C1 C 0.02915(17) 0.7452(3) 0.0902(2) 0.0297(11) Uani 1 1 d . U . . .
C2 C 0.04587(18) 0.6817(4) 0.0623(2) 0.0359(12) Uani 1 1 d . U . . .
H2 H 0.0317 0.6154 0.0438 0.043 Uiso 1 1 calc R U . . .
C3 C 0.08211(19) 0.7157(4) 0.0621(3) 0.0440(13) Uani 1 1 d . U . . .
H3 H 0.0942 0.6716 0.0454 0.053 Uiso 1 1 calc R U . . .
C4 C 0.10193(18) 0.8168(4) 0.0868(3) 0.0413(13) Uani 1 1 d . U . . .
H4 H 0.1272 0.8423 0.0871 0.050 Uiso 1 1 calc R U . . .
C5 C 0.08330(17) 0.8742(4) 0.1095(2) 0.0327(11) Uani 1 1 d . U . . .
H5 H 0.0953 0.9433 0.1241 0.039 Uiso 1 1 calc R U . . .
C6 C -0.02921(18) 0.6174(4) 0.0639(2) 0.0364(12) Uani 1 1 d . U . . .
H6A H -0.0455 0.5942 0.0825 0.044 Uiso 1 1 calc R U . . .
H6B H -0.0055 0.5635 0.0747 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0646(2) 0.6258(5) -0.0094(3) 0.0568(16) Uani 1 1 d . U . . .
H7AA H -0.0863 0.6849 -0.0202 0.068 Uiso 0.75 1 calc R U P A 1
H7AB H -0.0478 0.6419 -0.0283 0.068 Uiso 0.75 1 calc R U P A 1
H7BC H -0.0507 0.6692 -0.0259 0.068 Uiso 0.25 1 calc R U P A 2
H7BD H -0.0699 0.5547 -0.0283 0.068 Uiso 0.25 1 calc R U P A 2
C8 C -0.1288(3) 0.5462(8) -0.1066(4) 0.087(3) Uani 0.75 1 d . U P A 1
H8A H -0.1164 0.5682 -0.1302 0.130 Uiso 0.75 1 calc R U P A 1
H8B H -0.1513 0.5988 -0.1127 0.130 Uiso 0.75 1 calc R U P A 1
H8C H -0.1448 0.4784 -0.1237 0.130 Uiso 0.75 1 calc R U P A 1
C8' C -0.1351(9) 0.662(2) -0.0982(12) 0.074(6) Uani 0.25 1 d . U P A 2
H8'A H -0.1396 0.7331 -0.1151 0.111 Uiso 0.25 1 calc R U P A 2
H8'B H -0.1652 0.6337 -0.1109 0.111 Uiso 0.25 1 calc R U P A 2
H8'C H -0.1231 0.6169 -0.1163 0.111 Uiso 0.25 1 calc R U P A 2
C9 C 0.05677(17) 1.0986(3) 0.1599(2) 0.0345(12) Uani 1 1 d D U . . .
H9A H 0.0520 1.1444 0.1867 0.041 Uiso 1 1 calc R U . . .
H9B H 0.0909 1.0967 0.1807 0.041 Uiso 1 1 calc R U . . .
C10 C 0.03047(18) 1.1456(4) 0.0909(2) 0.0398(13) Uani 1 1 d D U . . .
H10A H 0.0323 1.0971 0.0628 0.060 Uiso 1 1 calc R U . . .
H10B H 0.0449 1.2128 0.0934 0.060 Uiso 1 1 calc R U . . .
H10C H -0.0026 1.1570 0.0725 0.060 Uiso 1 1 calc R U . . .
C11 C 0.08035(16) 0.5537(3) 0.2499(2) 0.0291(11) Uani 1 1 d . U . . .
C12 C 0.09831(18) 0.4712(4) 0.2333(3) 0.0395(12) Uani 1 1 d . U . . .
H12 H 0.1296 0.4760 0.2465 0.047 Uiso 1 1 calc R U . . .
C13 C 0.07191(18) 0.3861(4) 0.1990(3) 0.0452(14) Uani 1 1 d . U . . .
H13 H 0.0851 0.3318 0.1892 0.054 Uiso 1 1 calc R U . . .
C14 C 0.02563(18) 0.3776(4) 0.1779(3) 0.0403(13) Uani 1 1 d . U . . .
H14 H 0.0064 0.3189 0.1533 0.048 Uiso 1 1 calc R U . . .
C15 C 0.00945(17) 0.4585(3) 0.1946(2) 0.0322(11) Uani 1 1 d . U . . .
H15 H -0.0220 0.4544 0.1809 0.039 Uiso 1 1 calc R U . . .
C16 C 0.15437(16) 0.6454(4) 0.3072(2) 0.0334(12) Uani 1 1 d D U . . .
H16A H 0.1692 0.5751 0.3215 0.040 Uiso 1 1 calc R U . . .
H16B H 0.1729 0.6936 0.3449 0.040 Uiso 1 1 calc R U . . .
C17 C 0.15608(16) 0.6844(4) 0.2519(2) 0.0401(13) Uani 1 1 d D U . . .
H17A H 0.1389 0.6354 0.2143 0.048 Uiso 1 1 calc R U . . .
H17B H 0.1415 0.7548 0.2368 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2105(2) 0.7287(6) 0.2334(3) 0.0808(13) Uani 1 1 d . U . . .
H18A H 0.1996 0.6772 0.1985 0.121 Uiso 1 1 calc R U . . .
H18B H 0.2441 0.7429 0.2559 0.121 Uiso 1 1 calc R U . . .
H18C H 0.1926 0.7939 0.2145 0.121 Uiso 1 1 calc R U . . .
C19 C 0.16513(16) 0.8435(4) 0.4203(3) 0.0333(11) Uani 1 1 d . U . . .
C20 C 0.20021(17) 0.9103(4) 0.4708(3) 0.0406(13) Uani 1 1 d . U . . .
H20 H 0.2042 0.9789 0.4604 0.049 Uiso 1 1 calc R U . . .
C21 C 0.22809(18) 0.8772(4) 0.5339(3) 0.0507(15) Uani 1 1 d . U . . .
H21 H 0.2515 0.9227 0.5673 0.061 Uiso 1 1 calc R U . . .
C22 C 0.22258(18) 0.7761(4) 0.5501(3) 0.0483(14) Uani 1 1 d . U . . .
H22 H 0.2419 0.7520 0.5941 0.058 Uiso 1 1 calc R U . . .
C23 C 0.18915(17) 0.7146(4) 0.5015(3) 0.0415(13) Uani 1 1 d . U . . .
H23 H 0.1856 0.6459 0.5124 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1426(2) 0.9700(4) 0.3369(3) 0.0603(15) Uani 1 1 d . U . . .
H24A H 0.1554 1.0206 0.3733 0.072 Uiso 1 1 calc R U . . .
H24B H 0.1114 0.9962 0.2993 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1766(2) 0.9637(6) 0.3169(4) 0.0941(18) Uani 1 1 d D U . . .
H25A H 0.2017 0.9119 0.3455 0.113 Uiso 0.4 1 calc R U P B 1
H25B H 0.1586 0.9377 0.2714 0.113 Uiso 0.4 1 calc R U P B 1
H25C H 0.1732 0.8955 0.2959 0.113 Uiso 0.6 1 calc R U P B 2
H25D H 0.1698 1.0209 0.2862 0.113 Uiso 0.6 1 calc R U P B 2
C26 C 0.2398(6) 1.0495(17) 0.3274(11) 0.141(7) Uani 0.45 1 d D U P B 1
H26A H 0.2665 1.0298 0.3720 0.211 Uiso 0.45 1 d R U P B 1
H26B H 0.2338 0.9935 0.2970 0.211 Uiso 0.45 1 d R U P B 1
H26C H 0.2471 1.1148 0.3151 0.211 Uiso 0.45 1 d R U P B 1
C26' C 0.2535(5) 0.9713(15) 0.3524(9) 0.125(5) Uani 0.55 1 d . U P B 2
H26D H 0.2765 0.9142 0.3745 0.187 Uiso 0.55 1 d R U P B 2
H26E H 0.2345 0.9616 0.3049 0.187 Uiso 0.55 1 d R U P B 2
H26F H 0.2701 1.0387 0.3644 0.187 Uiso 0.55 1 d R U P B 2
C27 C 0.12392(17) 0.4867(4) 0.4165(3) 0.0472(14) Uani 1 1 d D U . . .
H27A H 0.1271 0.4878 0.4577 0.057 Uiso 0.6 1 calc R U P C 1
H27B H 0.0968 0.4410 0.3852 0.057 Uiso 0.6 1 calc R U P C 1
H27C H 0.0972 0.4424 0.3827 0.057 Uiso 0.4 1 calc R U P D 2
H27D H 0.1517 0.4635 0.4194 0.057 Uiso 0.4 1 calc R U P D 2
C28 C 0.1686(2) 0.4371(6) 0.4308(5) 0.047(3) Uani 0.6 1 d D U P E 1
H28A H 0.1659 0.4347 0.3904 0.071 Uiso 0.6 1 calc R U P E 1
H28B H 0.1723 0.3656 0.4475 0.071 Uiso 0.6 1 calc R U P E 1
H28C H 0.1961 0.4793 0.4636 0.071 Uiso 0.6 1 calc R U P E 1
C28' C 0.1339(6) 0.4561(13) 0.4819(5) 0.082(4) Uani 0.4 1 d D U P E 2
H28D H 0.1636 0.4172 0.5087 0.123 Uiso 0.4 1 calc R U P E 2
H28E H 0.1082 0.4118 0.4735 0.123 Uiso 0.4 1 calc R U P E 2
H28F H 0.1362 0.5197 0.5052 0.123 Uiso 0.4 1 calc R U P E 2
C29 C -0.06016(16) 1.0302(3) 0.1104(2) 0.0259(10) Uani 1 1 d . U . . .
C30 C -0.08717(17) 1.1140(3) 0.0670(2) 0.0344(12) Uani 1 1 d . U . . .
H30 H -0.0981 1.1100 0.0228 0.041 Uiso 1 1 calc R U . . .
C31 C -0.09773(18) 1.2004(4) 0.0876(3) 0.0401(13) Uani 1 1 d . U . . .
H31 H -0.1160 1.2558 0.0579 0.048 Uiso 1 1 calc R U . . .
C32 C -0.08170(18) 1.2068(4) 0.1521(3) 0.0412(12) Uani 1 1 d . U . . .
H32 H -0.0885 1.2659 0.1677 0.049 Uiso 1 1 calc R U . . .
C33 C -0.05582(17) 1.1247(4) 0.1920(2) 0.0353(12) Uani 1 1 d . U . . .
H33 H -0.0447 1.1287 0.2362 0.042 Uiso 1 1 calc R U . . .
C34 C -0.06568(15) 0.9404(3) 0.0237(2) 0.0275(11) Uani 1 1 d . U . . .
H34A H -0.0466 0.8899 0.0192 0.033 Uiso 1 1 calc R U . . .
H34B H -0.0620 1.0104 0.0104 0.033 Uiso 1 1 calc R U . . .
C35 C -0.11628(17) 0.9087(4) -0.0217(2) 0.0368(13) Uani 1 1 d . U . . .
H35A H -0.1208 0.8380 -0.0102 0.044 Uiso 1 1 calc R U . . .
H35B H -0.1363 0.9592 -0.0192 0.044 Uiso 1 1 calc R U . . .
C36 C -0.17520(18) 0.8790(8) -0.1348(3) 0.126(3) Uani 1 1 d D U . . .
H36A H -0.1815 0.8842 -0.1776 0.188 Uiso 1 1 calc R U . . .
H36B H -0.1965 0.9259 -0.1336 0.188 Uiso 1 1 calc R U . . .
H36C H -0.1803 0.8065 -0.1275 0.188 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
_geom_angle_site_symmetry_3
C9 Zn1 O5 135.66(15) . .
C9 Zn1 N1 115.25(18) . .
O5 Zn1 N1 101.12(13) . .
C9 Zn1 N8 111.98(16) . .
O5 Zn1 N8 83.70(12) . .
N1 Zn1 N8 100.39(14) . .
C9 Zn1 Zn3 158.18(15) . .
O5 Zn1 Zn3 47.80(8) . .
N1 Zn1 Zn3 79.56(10) . .
N8 Zn1 Zn3 47.23(8) . .
O5 Zn2 O5 123.26(16) 2 .
O5 Zn2 N7 111.74(13) 2 .
O5 Zn2 N7 102.27(13) . .
O5 Zn2 N7 102.27(13) 2 2
O5 Zn2 N7 111.75(13) . 2
N7 Zn2 N7 104.3(2) . 2
O5 Zn2 Zn3 100.74(8) 2 .
O5 Zn2 Zn3 41.69(8) . .
N7 Zn2 Zn3 80.58(11) . .
N7 Zn2 Zn3 152.54(10) 2 .
O5 Zn2 Zn3 41.69(8) 2 2
O5 Zn2 Zn3 100.74(8) . 2
N7 Zn2 Zn3 152.54(10) . 2
N7 Zn2 Zn3 80.58(11) 2 2
Zn3 Zn2 Zn3 107.72(3) . 2
O5 Zn2 Zn5 102.27(8) 2 .
O5 Zn2 Zn5 35.46(8) . .
N7 Zn2 Zn5 137.29(11) . .
N7 Zn2 Zn5 92.44(10) 2 .
Zn3 Zn2 Zn5 68.055(17) . .
Zn3 Zn2 Zn5 68.063(17) 2 .
O5 Zn2 Zn5 35.45(8) 2 2
O5 Zn2 Zn5 102.27(8) . 2
N7 Zn2 Zn5 92.44(10) . 2
N7 Zn2 Zn5 137.29(11) 2 2
Zn3 Zn2 Zn5 68.062(17) . 2
Zn3 Zn2 Zn5 68.054(17) 2 2
Zn5 Zn2 Zn5 101.37(3) . 2
O6 Zn3 N2 113.47(13) 2 .
O6 Zn3 O5 102.92(12) 2 .
N2 Zn3 O5 109.14(14) . .
O6 Zn3 N8 129.08(13) 2 .
N2 Zn3 N8 107.70(15) . .
O5 Zn3 N8 90.18(12) . .
O6 Zn3 Zn1 148.36(8) 2 .
N2 Zn3 Zn1 88.80(11) . .
O5 Zn3 Zn1 46.58(8) . .
N8 Zn3 Zn1 56.27(10) . .
O6 Zn3 Zn2 81.40(8) 2 .
N2 Zn3 Zn2 148.87(11) . .
O5 Zn3 Zn2 39.73(8) . .
N8 Zn3 Zn2 78.39(10) . .
Zn1 Zn3 Zn2 68.903(17) . .
O6 Zn3 Zn4 35.83(8) 2 .
N2 Zn3 Zn4 100.28(11) . .
O5 Zn3 Zn4 76.51(8) . .
N8 Zn3 Zn4 151.70(11) . .
Zn1 Zn3 Zn4 121.53(2) . .
Zn2 Zn3 Zn4 75.45(2) . .
O6 Zn4 O6 123.26(15) . 2
O6 Zn4 N3 102.51(12) . .
O6 Zn4 N3 111.39(13) 2 .
O6 Zn4 N3 111.39(13) . 2
O6 Zn4 N3 102.50(13) 2 2
N3 Zn4 N3 104.6(2) . 2
O6 Zn4 Zn5 41.97(8) . .
O6 Zn4 Zn5 100.38(8) 2 .
N3 Zn4 Zn5 80.68(10) . .
N3 Zn4 Zn5 152.53(10) 2 .
O6 Zn4 Zn5 100.38(8) . 2
O6 Zn4 Zn5 41.97(8) 2 2
N3 Zn4 Zn5 152.53(10) . 2
N3 Zn4 Zn5 80.68(10) 2 2
Zn5 Zn4 Zn5 107.27(3) . 2
O6 Zn4 Zn3 102.43(8) . .
O6 Zn4 Zn3 35.18(8) 2 .
N3 Zn4 Zn3 92.30(11) . .
N3 Zn4 Zn3 137.29(10) 2 .
Zn5 Zn4 Zn3 67.935(17) . .
Zn5 Zn4 Zn3 67.942(17) 2 .
O6 Zn4 Zn3 35.18(8) . 2
O6 Zn4 Zn3 102.43(8) 2 2
N3 Zn4 Zn3 137.29(10) . 2
N3 Zn4 Zn3 92.29(11) 2 2
Zn5 Zn4 Zn3 67.944(17) . 2
Zn5 Zn4 Zn3 67.935(17) 2 2
Zn3 Zn4 Zn3 101.39(3) . 2
O5 Zn5 N6 113.01(14) . .
O5 Zn5 O6 103.28(11) . .
N6 Zn5 O6 110.30(15) . .
O5 Zn5 N4 129.18(13) . .
N6 Zn5 N4 107.42(14) . .
O6 Zn5 N4 89.81(13) . .
O5 Zn5 Zn6 148.86(9) . .
N6 Zn5 Zn6 89.19(11) . .
O6 Zn5 Zn6 46.63(7) . .
N4 Zn5 Zn6 56.15(11) . .
O5 Zn5 Zn4 81.52(8) . .
N6 Zn5 Zn4 150.11(12) . .
O6 Zn5 Zn4 39.81(8) . .
N4 Zn5 Zn4 78.28(10) . .
Zn6 Zn5 Zn4 69.328(17) . .
O5 Zn5 Zn2 36.16(9) . .
N6 Zn5 Zn2 100.32(11) . .
O6 Zn5 Zn2 76.73(7) . .
N4 Zn5 Zn2 151.98(10) . .
Zn6 Zn5 Zn2 121.63(2) . .
Zn4 Zn5 Zn2 75.680(18) . .
C27 Zn6 O6 134.25(16) . .
C27 Zn6 N5 116.89(19) . .
O6 Zn6 N5 101.31(13) . .
C27 Zn6 N4 111.28(19) . .
O6 Zn6 N4 83.76(12) . .
N5 Zn6 N4 100.24(14) . .
C27 Zn6 Zn5 157.29(18) . .
O6 Zn6 Zn5 48.14(8) . .
N5 Zn6 Zn5 79.16(11) . .
N4 Zn6 Zn5 47.31(8) . .
C7 O1 C8 114.2(6) . .
C7 O1' C8' 113.2(18) . .
C18 O2 C17 112.1(4) . .
C25 O3 C26 113.8(13) . .
C25 O3' C26' 102.5(9) . .
C36 O4 C35 113.7(5) . .
Zn5 O5 Zn2 108.38(14) . .
Zn5 O5 Zn1 126.57(14) . .
Zn2 O5 Zn1 111.69(13) . .
Zn5 O5 Zn3 121.57(13) . .
Zn2 O5 Zn3 98.58(12) . .
Zn1 O5 Zn3 85.62(11) . .
Zn3 O6 Zn4 108.98(13) 2 .
Zn3 O6 Zn6 126.13(15) 2 .
Zn4 O6 Zn6 112.43(13) . .
Zn3 O6 Zn5 121.16(13) 2 .
Zn4 O6 Zn5 98.22(13) . .
Zn6 O6 Zn5 85.22(10) . .
C5 N1 C1 118.8(4) . .
C5 N1 Zn1 111.7(3) . .
C1 N1 Zn1 129.4(3) . .
C1 N2 C6 117.3(4) . .
C1 N2 Zn3 124.6(3) . .
C6 N2 Zn3 118.0(3) . .
C11 N3 C15 119.8(4) . .
C11 N3 Zn4 127.5(3) . .
C15 N3 Zn4 112.5(3) . .
C11 N4 C16 115.8(4) . .
C11 N4 Zn5 128.3(3) . .
C16 N4 Zn5 111.5(3) . .
C11 N4 Zn6 106.3(3) . .
C16 N4 Zn6 108.4(2) . .
Zn5 N4 Zn6 76.54(12) . .
C23 N5 C19 118.5(4) . .
C23 N5 Zn6 111.2(3) . .
C19 N5 Zn6 130.1(3) . .
C19 N6 C24 118.2(4) . .
C19 N6 Zn5 124.3(3) . .
C24 N6 Zn5 117.0(3) . .
C33 N7 C29 118.9(4) . .
C33 N7 Zn2 112.9(3) . .
C29 N7 Zn2 127.9(3) . .
C29 N8 C34 115.5(4) . .
C29 N8 Zn3 128.5(3) . .
C34 N8 Zn3 112.4(3) . .
C29 N8 Zn1 104.3(3) . .
C34 N8 Zn1 108.6(3) . .
Zn3 N8 Zn1 76.51(11) . .
N2 C1 N1 117.3(4) . .
N2 C1 C2 124.4(4) . .
N1 C1 C2 118.3(4) . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 116.6(5) . .
C5 C4 H4 121.7 . .
C3 C4 H4 121.7 . .
C4 C5 N1 125.7(5) . .
C4 C5 H5 117.1 . .
N1 C5 H5 117.1 . .
N2 C6 C7 112.2(4) . .
N2 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O1' C7 C6 115.9(10) . .
O1 C7 C6 112.9(5) . .
O1 C7 H7AA 109.0 . .
C6 C7 H7AA 109.0 . .
O1 C7 H7AB 109.0 . .
C6 C7 H7AB 109.0 . .
H7AA C7 H7AB 107.8 . .
O1' C7 H7BC 108.3 . .
C6 C7 H7BC 108.3 . .
O1' C7 H7BD 108.3 . .
C6 C7 H7BD 108.3 . .
H7BC C7 H7BD 107.4 . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1' C8' H8'A 109.5 . .
O1' C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
O1' C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
C10 C9 Zn1 112.1(3) . .
C10 C9 H9A 109.2 . .
Zn1 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
Zn1 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 N4 118.2(4) . .
N3 C11 C12 117.4(4) . .
N4 C11 C12 124.4(4) . .
C13 C12 C11 121.6(5) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.6(5) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 116.2(4) . .
C15 C14 H14 121.9 . .
C13 C14 H14 121.9 . .
N3 C15 C14 124.4(4) . .
N3 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
N4 C16 C17 112.6(4) . .
N4 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
N4 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
O2 C17 C16 106.4(4) . .
O2 C17 H17A 110.5 . .
C16 C17 H17A 110.5 . .
O2 C17 H17B 110.5 . .
C16 C17 H17B 110.5 . .
H17A C17 H17B 108.6 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C19 N5 116.5(4) . .
N6 C19 C20 125.3(4) . .
N5 C19 C20 118.2(5) . .
C21 C20 C19 120.7(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 117.8(5) . .
C23 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C22 C23 N5 124.4(5) . .
C22 C23 H23 117.8 . .
N5 C23 H23 117.8 . .
N6 C24 C25 111.8(5) . .
N6 C24 H24A 109.2 . .
C25 C24 H24A 109.3 . .
N6 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
O3' C25 C24 105.2(8) . .
O3 C25 C24 114.0(9) . .
O3 C25 H25A 108.8 . .
C24 C25 H25A 108.8 . .
O3 C25 H25B 108.8 . .
C24 C25 H25B 108.8 . .
H25A C25 H25B 107.6 . .
O3' C25 H25C 110.7 . .
C24 C25 H25C 110.7 . .
O3' C25 H25D 110.7 . .
C24 C25 H25D 110.7 . .
H25C C25 H25D 108.8 . .
O3 C26 H26A 111.7 . .
O3 C26 H26B 105.9 . .
H26A C26 H26B 109.5 . .
O3 C26 H26C 110.7 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O3' C26' H26D 109.9 . .
O3' C26' H26E 111.2 . .
H26D C26' H26E 109.5 . .
O3' C26' H26F 107.3 . .
H26D C26' H26F 109.4 . .
H26E C26' H26F 109.5 . .
C28 C27 Zn6 115.7(4) . .
C28' C27 Zn6 124.6(7) . .
C28 C27 H27A 108.4 . .
Zn6 C27 H27A 108.4 . .
C28 C27 H27B 108.4 . .
Zn6 C27 H27B 108.4 . .
H27A C27 H27B 107.4 . .
C28' C27 H27C 106.2 . .
Zn6 C27 H27C 106.2 . .
C28' C27 H27D 106.2 . .
Zn6 C27 H27D 106.2 . .
H27C C27 H27D 106.4 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C28' H28D 109.5 . .
C27 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
N8 C29 N7 118.3(4) . .
N8 C29 C30 123.4(4) . .
N7 C29 C30 118.2(4) . .
C31 C30 C29 121.1(5) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C30 C31 C32 119.7(5) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 C31 117.1(5) . .
C33 C32 H32 121.5 . .
C31 C32 H32 121.5 . .
N7 C33 C32 125.0(5) . .
N7 C33 H33 117.5 . .
C32 C33 H33 117.5 . .
N8 C34 C35 113.5(4) . .
N8 C34 H34A 108.9 . .
C35 C34 H34A 108.9 . .
N8 C34 H34B 108.9 . .
C35 C34 H34B 108.9 . .
H34A C34 H34B 107.7 . .
O4 C35 C34 106.1(4) . .
O4 C35 H35A 110.5 . .
C34 C35 H35A 110.5 . .
O4 C35 H35B 110.5 . .
C34 C35 H35B 110.5 . .
H35A C35 H35B 108.7 . .
O4 C36 H36A 109.5 . .
O4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C9 1.978(4) .
Zn1 O5 1.989(3) .
Zn1 N1 2.072(4) .
Zn1 N8 2.335(3) .
Zn1 Zn3 2.7297(7) .
Zn2 O5 1.949(3) 2
Zn2 O5 1.949(3) .
Zn2 N7 2.047(4) .
Zn2 N7 2.047(4) 2
Zn2 Zn3 3.0155(7) .
Zn2 Zn3 3.0156(7) 2
Zn2 Zn5 3.1351(6) .
Zn2 Zn5 3.1351(7) 2
Zn3 O6 1.918(3) 2
Zn3 N2 1.966(4) .
Zn3 O5 2.028(3) .
Zn3 N8 2.061(3) .
Zn3 Zn4 3.1474(7) .
Zn4 O6 1.949(3) .
Zn4 O6 1.949(3) 2
Zn4 N3 2.060(4) .
Zn4 N3 2.060(4) 2
Zn4 Zn5 3.0120(6) .
Zn4 Zn5 3.0120(6) 2
Zn4 Zn3 3.1474(7) 2
Zn5 O5 1.916(3) .
Zn5 N6 1.972(4) .
Zn5 O6 2.035(3) .
Zn5 N4 2.058(3) .
Zn5 Zn6 2.7228(8) .
Zn6 C27 1.969(5) .
Zn6 O6 1.986(3) .
Zn6 N5 2.068(4) .
Zn6 N4 2.325(4) .
O1 C7 1.368(7) .
O1 C8 1.447(10) .
O1' C7 1.210(15) .
O1' C8' 1.41(3) .
O2 C18 1.397(7) .
O2 C17 1.405(5) .
O3 C25 1.406(2) .
O3 C26 1.415(2) .
O3' C25 1.403(2) .
O3' C26' 1.552(17) .
O4 C36 1.412(2) .
O4 C35 1.417(6) .
O6 Zn3 1.918(3) 2
N1 C5 1.351(6) .
N1 C1 1.375(5) .
N2 C1 1.337(6) .
N2 C6 1.464(5) .
N3 C11 1.356(5) .
N3 C15 1.362(5) .
N4 C11 1.365(5) .
N4 C16 1.475(5) .
N5 C23 1.366(6) .
N5 C19 1.388(6) .
N6 C19 1.328(6) .
N6 C24 1.463(6) .
N7 C33 1.347(6) .
N7 C29 1.363(6) .
N8 C29 1.356(5) .
N8 C34 1.480(5) .
C1 C2 1.425(7) .
C2 C3 1.363(7) .
C2 H2 0.9500 .
C3 C4 1.421(7) .
C3 H3 0.9500 .
C4 C5 1.333(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.509(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7AA 0.9900 .
C7 H7AB 0.9900 .
C7 H7BC 0.9900 .
C7 H7BD 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
C9 C10 1.537(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.422(6) .
C12 C13 1.354(6) .
C12 H12 0.9500 .
C13 C14 1.394(7) .
C13 H13 0.9500 .
C14 C15 1.368(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.536(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.417(7) .
C20 C21 1.357(7) .
C20 H20 0.9500 .
C21 C22 1.402(7) .
C21 H21 0.9500 .
C22 C23 1.339(7) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.577(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C26 H26A 0.9801 .
C26 H26B 0.9799 .
C26 H26C 0.9797 .
C26' H26D 0.9800 .
C26' H26E 0.9799 .
C26' H26F 0.9803 .
C27 C28 1.536(2) .
C27 C28' 1.539(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.9900 .
C27 H27D 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29 C30 1.418(6) .
C30 C31 1.367(6) .
C30 H30 0.9500 .
C31 C32 1.388(7) .
C31 H31 0.9500 .
C32 C33 1.360(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.494(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
