#------------------------------------------------------------------------------
#$Date: 2016-07-14 09:08:40 +0300 (Thu, 14 Jul 2016) $
#$Revision: 184452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225928.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_7225928
loop_
_publ_author_name
'Qu, Xiang-Long'
'Zheng, Xiaoli'
'Li, Xia'
_publ_section_title
;
 A Series of transition metal--organic frameworks: Crystal structures,
 luminescence properties, and sensitizing for luminescent Ln(III) ions in
 aqueous solution
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA08419B
_journal_year                    2016
_chemical_formula_sum            'C54 H46 N4 O11 Zn2'
_chemical_formula_weight         1057.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.504(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.615(3)
_cell_length_b                   13.1022(19)
_cell_length_c                   18.765(3)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.87
_cell_volume                     4781.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0876
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+0.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5680
_reflns_number_total             8662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra08419b2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        4781.3(12)
_cod_database_code               7225928
_shelx_shelxl_version_number     2014/8
_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   0.776
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.58253(18) 1.5114(2) -0.1869(2) 0.0121(8) Uani 1 1 d . .
C2 C 0.54431(17) 1.4245(2) -0.22718(19) 0.0131(8) Uani 1 1 d . .
C3 C 0.51115(17) 1.4394(2) -0.29596(19) 0.0146(8) Uani 1 1 d . .
H3 H 0.5146 1.5035 -0.3189 0.018 Uiso 1 1 calc R U
C4 C 0.47267(17) 1.3614(2) -0.3321(2) 0.0180(9) Uani 1 1 d . .
H4 H 0.4489 1.3728 -0.3789 0.022 Uiso 1 1 calc R U
C5 C 0.46945(18) 1.2677(3) -0.2996(2) 0.0180(9) Uani 1 1 d . .
H5 H 0.4436 1.2142 -0.3243 0.022 Uiso 1 1 calc R U
C6 C 0.50345(17) 1.2504(3) -0.2312(2) 0.0170(9) Uani 1 1 d . .
H6 H 0.5013 1.1852 -0.2094 0.020 Uiso 1 1 calc R U
C7 C 0.54050(16) 1.3286(2) -0.19478(18) 0.0108(8) Uani 1 1 d . .
C8 C 0.58521(18) 1.2214(2) -0.09438(19) 0.0148(8) Uani 1 1 d . .
C9 C 0.63928(18) 1.1611(3) -0.1082(2) 0.0211(9) Uani 1 1 d . .
H9 H 0.6662 1.1794 -0.1448 0.025 Uiso 1 1 calc R U
C10 C 0.65405(19) 1.0728(3) -0.0677(2) 0.0240(10) Uani 1 1 d . .
H10 H 0.6905 1.0293 -0.0774 0.029 Uiso 1 1 calc R U
C11 C 0.61569(18) 1.0486(3) -0.0136(2) 0.0200(9) Uani 1 1 d . .
H11 H 0.6265 0.9892 0.0147 0.024 Uiso 1 1 calc R U
C12 C 0.56155(17) 1.1101(2) -0.00002(19) 0.0177(9) Uani 1 1 d . .
H12 H 0.5358 1.0934 0.0378 0.021 Uiso 1 1 calc R U
C13 C 0.54473(17) 1.1969(2) -0.04188(19) 0.0132(8) Uani 1 1 d . .
C14 C 0.48419(18) 1.2621(2) -0.0307(2) 0.0171(9) Uani 1 1 d . .
C15 C 0.65945(18) 1.4224(2) 0.0153(2) 0.0197(9) Uani 1 1 d . .
H15 H 0.6783 1.4250 -0.0288 0.024 Uiso 1 1 calc R U
C16 C 0.67593(18) 1.3400(3) 0.0603(2) 0.0203(9) Uani 1 1 d . .
H16 H 0.7066 1.2889 0.0479 0.024 Uiso 1 1 calc R U
C17 C 0.64697(17) 1.3329(2) 0.1240(2) 0.0162(9) Uani 1 1 d . .
C18 C 0.60303(18) 1.4106(2) 0.1383(2) 0.0216(9) Uani 1 1 d . .
H18 H 0.5814 1.4084 0.1807 0.026 Uiso 1 1 calc R U
C19 C 0.59043(18) 1.4911(3) 0.0914(2) 0.0182(9) Uani 1 1 d . .
H19 H 0.5604 1.5438 0.1028 0.022 Uiso 1 1 calc R U
C20 C 0.66015(17) 1.2456(3) 0.1760(2) 0.0224(9) Uani 1 1 d . .
H20A H 0.6242 1.1934 0.1629 0.027 Uiso 1 1 calc R U
H20B H 0.6543 1.2711 0.2245 0.027 Uiso 1 1 calc R U
C21 C 0.72984(17) 1.1933(3) 0.1809(2) 0.0200(9) Uani 1 1 d . .
H21A H 0.7665 1.2454 0.1819 0.024 Uiso 1 1 calc R U
H21B H 0.7315 1.1499 0.1380 0.024 Uiso 1 1 calc R U
C22 C 0.74220(18) 1.1279(3) 0.2485(2) 0.0213(9) Uani 1 1 d . .
H22A H 0.7457 1.1729 0.2912 0.026 Uiso 1 1 calc R U
H22B H 0.7022 1.0823 0.2501 0.026 Uiso 1 1 calc R U
C23 C 0.80621(18) 1.0643(3) 0.2520(2) 0.0180(9) Uani 1 1 d . .
C24 C 0.80417(19) 0.9648(3) 0.2258(2) 0.0242(10) Uani 1 1 d . .
H24 H 0.7614 0.9351 0.2069 0.029 Uiso 1 1 calc R U
C25 C 0.86390(18) 0.9095(3) 0.2272(2) 0.0230(10) Uani 1 1 d . .
H25 H 0.8611 0.8420 0.2086 0.028 Uiso 1 1 calc R U
C26 C 0.92820(18) 1.0421(3) 0.2797(2) 0.0205(9) Uani 1 1 d . .
H26 H 0.9715 1.0698 0.2988 0.025 Uiso 1 1 calc R U
C27 C 0.87001(18) 1.1022(3) 0.2800(2) 0.0214(9) Uani 1 1 d . .
H27 H 0.8739 1.1692 0.2994 0.026 Uiso 1 1 calc R U
C28 C 1.00979(18) 0.6869(3) 0.3389(2) 0.0208(9) Uani 1 1 d . .
H28 H 0.9773 0.6644 0.3002 0.025 Uiso 1 1 calc R U
C29 C 1.02866(18) 0.6213(3) 0.3957(2) 0.0211(9) Uani 1 1 d . .
H29 H 1.0095 0.5546 0.3950 0.025 Uiso 1 1 calc R U
C30 C 1.07517(18) 0.6517(3) 0.4535(2) 0.0234(10) Uani 1 1 d . .
C31 C 1.10146(19) 0.7496(3) 0.4509(2) 0.0268(10) Uani 1 1 d . .
H31 H 1.1337 0.7741 0.4892 0.032 Uiso 1 1 calc R U
C32 C 1.08093(18) 0.8110(3) 0.3928(2) 0.0239(10) Uani 1 1 d . .
H32 H 1.0996 0.8779 0.3923 0.029 Uiso 1 1 calc R U
C33 C 1.0964(2) 0.5800(3) 0.5148(2) 0.0291(10) Uani 1 1 d . .
H33A H 1.0553 0.5431 0.5268 0.035 Uiso 1 1 calc R U
H33B H 1.1154 0.6200 0.5576 0.035 Uiso 1 1 calc R U
C34 C 1.14986(18) 0.5026(3) 0.4977(2) 0.0199(9) Uani 1 1 d . .
H34A H 1.1950 0.5366 0.4986 0.024 Uiso 1 1 calc R U
H34B H 1.1365 0.4744 0.4489 0.024 Uiso 1 1 calc R U
C35 C 1.15549(18) 0.4161(2) 0.5528(2) 0.0218(9) Uani 1 1 d . .
H35A H 1.1612 0.4468 0.6014 0.026 Uiso 1 1 calc R U
H35B H 1.1115 0.3782 0.5469 0.026 Uiso 1 1 calc R U
C36 C 1.21321(17) 0.3404(3) 0.5492(2) 0.0165(9) Uani 1 1 d . .
C37 C 1.23389(18) 0.2770(3) 0.6067(2) 0.0207(9) Uani 1 1 d . .
H37 H 1.2109 0.2797 0.6482 0.025 Uiso 1 1 calc R U
C38 C 1.28731(18) 0.2100(3) 0.6046(2) 0.0209(9) Uani 1 1 d . .
H38 H 1.3006 0.1677 0.6452 0.025 Uiso 1 1 calc R U
C39 C 1.30084(18) 0.2616(3) 0.4910(2) 0.0207(9) Uani 1 1 d . .
H39 H 1.3234 0.2556 0.4493 0.025 Uiso 1 1 calc R U
C40 C 1.24843(17) 0.3313(3) 0.4900(2) 0.0194(9) Uani 1 1 d . .
H40 H 1.2363 0.3731 0.4489 0.023 Uiso 1 1 calc R U
C41 C 0.95909(18) 0.7718(3) 0.1179(2) 0.0194(9) Uani 1 1 d . .
C42 C 0.91949(18) 0.6860(3) 0.0779(2) 0.0171(9) Uani 1 1 d . .
C43 C 0.92971(19) 0.6645(3) 0.0075(2) 0.0272(10) Uani 1 1 d . .
H43 H 0.9633 0.7020 -0.0137 0.033 Uiso 1 1 calc R U
C44 C 0.8920(2) 0.5895(3) -0.0325(2) 0.0326(11) Uani 1 1 d . .
H44 H 0.9009 0.5741 -0.0799 0.039 Uiso 1 1 calc R U
C45 C 0.8417(2) 0.5378(3) -0.0027(2) 0.0266(10) Uani 1 1 d . .
H45 H 0.8147 0.4879 -0.0302 0.032 Uiso 1 1 calc R U
C46 C 0.83008(18) 0.5577(3) 0.0666(2) 0.0218(9) Uani 1 1 d . .
H46 H 0.7950 0.5216 0.0865 0.026 Uiso 1 1 calc R U
C47 C 0.86918(18) 0.6303(3) 0.10812(19) 0.0165(8) Uani 1 1 d . .
C48 C 0.80239(17) 0.6151(3) 0.20461(19) 0.0173(8) Uani 1 1 d . .
C49 C 0.74359(18) 0.6757(3) 0.1952(2) 0.0197(9) Uani 1 1 d . .
H49 H 0.7433 0.7370 0.1681 0.024 Uiso 1 1 calc R U
C50 C 0.68565(18) 0.6473(3) 0.2249(2) 0.0254(10) Uani 1 1 d . .
H50 H 0.6458 0.6893 0.2187 0.030 Uiso 1 1 calc R U
C51 C 0.68583(18) 0.5575(3) 0.2638(2) 0.0243(10) Uani 1 1 d . .
H51 H 0.6463 0.5373 0.2845 0.029 Uiso 1 1 calc R U
C52 C 0.74404(17) 0.4977(3) 0.2719(2) 0.0180(9) Uani 1 1 d . .
H52 H 0.7438 0.4361 0.2986 0.022 Uiso 1 1 calc R U
C53 C 0.80309(18) 0.5238(2) 0.24276(19) 0.0154(9) Uani 1 1 d . .
C54 C 0.86340(19) 0.4508(3) 0.2555(2) 0.0197(9) Uani 1 1 d . .
N1 N 0.61840(14) 1.4986(2) 0.03053(16) 0.0159(7) Uani 1 1 d . .
N2 N 0.92608(15) 0.9464(2) 0.25349(16) 0.0179(7) Uani 1 1 d . .
N3 N 1.03580(14) 0.7816(2) 0.33666(16) 0.0180(7) Uani 1 1 d . .
N4 N 1.32186(14) 0.2019(2) 0.54708(16) 0.0138(7) Uani 1 1 d . .
O1 O 0.56630(12) 1.52673(16) -0.12420(13) 0.0193(6) Uani 1 1 d . .
O2 O 0.62383(12) 1.56260(17) -0.21612(13) 0.0200(6) Uani 1 1 d . .
O3 O 0.57673(12) 1.31797(16) -0.12690(13) 0.0185(6) Uani 1 1 d . .
O4 O 0.43602(12) 1.27153(17) -0.08101(13) 0.0208(6) Uani 1 1 d . .
O5 O 0.48492(11) 1.30406(16) 0.03077(13) 0.0180(6) Uani 1 1 d . .
O6 O 0.98433(12) 0.75282(16) 0.18310(14) 0.0213(6) Uani 1 1 d . .
O7 O 0.96540(13) 0.85357(17) 0.08687(14) 0.0293(7) Uani 1 1 d . .
O8 O 0.85953(12) 0.65347(16) 0.17719(13) 0.0193(6) Uani 1 1 d . .
O9 O 0.92229(12) 0.48346(17) 0.24346(15) 0.0261(7) Uani 1 1 d . .
O10 O 0.85394(13) 0.36321(18) 0.27692(15) 0.0333(7) Uani 1 1 d . .
O11 O 0.64313(15) 0.6046(2) 0.64163(16) 0.0285(7) Uani 1 1 d D .
H11A H 0.6122(16) 0.650(2) 0.628(2) 0.046(14) Uiso 1 1 d D .
H11B H 0.639(2) 0.584(3) 0.6841(13) 0.063(17) Uiso 1 1 d D .
Zn1 Zn 0.59566(2) 1.61220(3) -0.04164(2) 0.01498(11) Uani 1 1 d . .
Zn2 Zn 1.01451(2) 0.86658(3) 0.24507(2) 0.01813(12) Uani 1 1 d . .
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
O2 C1 O1 125.6(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 114.4(3) . .
C3 C2 C7 119.1(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 120.6(3) . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 O3 123.6(3) . .
C6 C7 C2 120.3(3) . .
O3 C7 C2 116.1(3) . .
C9 C8 C13 122.1(3) . .
C9 C8 O3 119.1(3) . .
C13 C8 O3 118.2(3) . .
C8 C9 C10 119.0(4) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 118.3(3) . .
C8 C13 C14 120.5(3) . .
C12 C13 C14 121.2(3) . .
O4 C14 O5 123.9(3) . .
O4 C14 C13 118.9(3) . .
O5 C14 C13 117.2(3) . .
N1 C15 C16 123.5(4) . .
N1 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C15 C16 C17 119.2(3) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 116.8(3) . .
C18 C17 C20 119.5(3) . .
C16 C17 C20 123.6(3) . .
C19 C18 C17 120.3(4) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
N1 C19 C18 123.0(4) . .
N1 C19 H19 118.5 . .
C18 C19 H19 118.5 . .
C17 C20 C21 117.3(3) . .
C17 C20 H20A 108.0 . .
C21 C20 H20A 108.0 . .
C17 C20 H20B 108.0 . .
C21 C20 H20B 108.0 . .
H20A C20 H20B 107.2 . .
C20 C21 C22 110.3(3) . .
C20 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
C20 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C21 113.0(3) . .
C23 C22 H22A 109.0 . .
C21 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C27 C23 C24 116.9(3) . .
C27 C23 C22 121.8(3) . .
C24 C23 C22 121.3(3) . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
N2 C25 C24 123.2(3) . .
N2 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
N2 C26 C27 123.0(3) . .
N2 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C23 C27 C26 119.9(3) . .
C23 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
N3 C28 C29 122.3(3) . .
N3 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 116.8(3) . .
C29 C30 C33 120.6(3) . .
C31 C30 C33 122.6(4) . .
C32 C31 C30 120.0(4) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
N3 C32 C31 123.3(3) . .
N3 C32 H32 118.3 . .
C31 C32 H32 118.3 . .
C30 C33 C34 112.6(3) . .
C30 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
C30 C33 H33B 109.1 . .
C34 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C33 C34 C35 110.0(3) . .
C33 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C36 C35 C34 116.4(3) . .
C36 C35 H35A 108.2 . .
C34 C35 H35A 108.2 . .
C36 C35 H35B 108.2 . .
C34 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C37 C36 C40 116.6(3) . .
C37 C36 C35 120.4(3) . .
C40 C36 C35 123.0(3) . .
C38 C37 C36 120.7(4) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
N4 C38 C37 122.6(3) . .
N4 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
N4 C39 C40 123.7(4) . .
N4 C39 H39 118.1 . .
C40 C39 H39 118.1 . .
C39 C40 C36 119.7(3) . .
C39 C40 H40 120.1 . .
C36 C40 H40 120.1 . .
O7 C41 O6 124.6(3) . .
O7 C41 C42 119.3(3) . .
O6 C41 C42 116.1(3) . .
C43 C42 C47 118.3(3) . .
C43 C42 C41 119.6(3) . .
C47 C42 C41 122.0(4) . .
C44 C43 C42 121.6(4) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C45 C44 C43 119.2(4) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C44 C45 C46 120.5(4) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C47 120.7(4) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
O8 C47 C46 123.1(3) . .
O8 C47 C42 117.3(3) . .
C46 C47 C42 119.6(4) . .
O8 C48 C49 116.2(3) . .
O8 C48 C53 123.2(3) . .
C49 C48 C53 120.5(3) . .
C50 C49 C48 120.5(3) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C49 C50 C51 119.7(3) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C52 C51 C50 119.2(4) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C51 C52 C53 122.6(3) . .
C51 C52 H52 118.7 . .
C53 C52 H52 118.7 . .
C52 C53 C48 117.5(3) . .
C52 C53 C54 117.2(3) . .
C48 C53 C54 125.3(3) . .
O10 C54 O9 123.0(3) . .
O10 C54 C53 119.3(3) . .
O9 C54 C53 117.8(3) . .
C19 N1 C15 117.1(3) . .
C19 N1 Zn1 123.3(2) . .
C15 N1 Zn1 119.5(3) . .
C25 N2 C26 116.9(3) . .
C25 N2 Zn2 121.7(2) . .
C26 N2 Zn2 121.2(2) . .
C32 N3 C28 117.1(3) . .
C32 N3 Zn2 123.0(2) . .
C28 N3 Zn2 119.5(2) . .
C39 N4 C38 116.6(3) . .
C39 N4 Zn1 118.1(3) . 2_735
C38 N4 Zn1 125.2(2) . 2_735
C1 O1 Zn1 138.2(2) . .
C7 O3 C8 120.6(2) . .
C14 O5 Zn1 115.0(2) . 3_685
C41 O6 Zn2 118.3(2) . .
C47 O8 C48 119.3(3) . .
C54 O9 Zn2 107.0(2) . 2_745
H11A O11 H11B 110(4) . .
O1 Zn1 O5 104.34(10) . 3_685
O1 Zn1 N4 116.99(11) . 2_765
O5 Zn1 N4 110.09(10) 3_685 2_765
O1 Zn1 N1 97.29(11) . .
O5 Zn1 N1 116.96(11) 3_685 .
N4 Zn1 N1 110.80(11) 2_765 .
O6 Zn2 O9 143.66(11) . 2_755
O6 Zn2 N3 95.64(11) . .
O9 Zn2 N3 106.02(11) 2_755 .
O6 Zn2 N2 104.10(10) . .
O9 Zn2 N2 97.03(11) 2_755 .
N3 Zn2 N2 107.16(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.234(4) .
C1 O1 1.274(4) .
C1 C2 1.510(4) .
C2 C3 1.381(4) .
C2 C7 1.402(4) .
C3 C4 1.392(4) .
C3 H3 0.9500 .
C4 C5 1.377(4) .
C4 H4 0.9500 .
C5 C6 1.385(5) .
C5 H5 0.9500 .
C6 C7 1.384(4) .
C6 H6 0.9500 .
C7 O3 1.382(4) .
C8 C9 1.374(5) .
C8 C13 1.381(5) .
C8 O3 1.405(4) .
C9 C10 1.395(5) .
C9 H9 0.9500 .
C10 C11 1.378(5) .
C10 H10 0.9500 .
C11 C12 1.383(5) .
C11 H11 0.9500 .
C12 C13 1.397(4) .
C12 H12 0.9500 .
C13 C14 1.500(5) .
C14 O4 1.252(4) .
C14 O5 1.276(4) .
C15 N1 1.337(4) .
C15 C16 1.383(4) .
C15 H15 0.9500 .
C16 C17 1.393(5) .
C16 H16 0.9500 .
C17 C18 1.383(5) .
C17 C20 1.503(4) .
C18 C19 1.376(4) .
C18 H18 0.9500 .
C19 N1 1.333(5) .
C19 H19 0.9500 .
C20 C21 1.521(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.524(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.501(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C27 1.384(5) .
C23 C24 1.392(5) .
C24 C25 1.375(5) .
C24 H24 0.9500 .
C25 N2 1.344(4) .
C25 H25 0.9500 .
C26 N2 1.346(4) .
C26 C27 1.387(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 N3 1.343(4) .
C28 C29 1.382(5) .
C28 H28 0.9500 .
C29 C30 1.381(5) .
C29 H29 0.9500 .
C30 C31 1.385(5) .
C30 C33 1.502(5) .
C31 C32 1.372(5) .
C31 H31 0.9500 .
C32 N3 1.341(4) .
C32 H32 0.9500 .
C33 C34 1.524(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.527(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.513(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.380(5) .
C36 C40 1.389(5) .
C37 C38 1.371(5) .
C37 H37 0.9500 .
C38 N4 1.352(5) .
C38 H38 0.9500 .
C39 N4 1.333(4) .
C39 C40 1.373(4) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 O7 1.233(4) .
C41 O6 1.283(4) .
C41 C42 1.508(5) .
C42 C43 1.390(5) .
C42 C47 1.405(5) .
C43 C44 1.390(5) .
C43 H43 0.9500 .
C44 C45 1.376(5) .
C44 H44 0.9500 .
C45 C46 1.375(5) .
C45 H45 0.9500 .
C46 C47 1.394(4) .
C46 H46 0.9500 .
C47 O8 1.368(4) .
C48 O8 1.387(4) .
C48 C49 1.392(5) .
C48 C53 1.393(5) .
C49 C50 1.380(5) .
C49 H49 0.9500 .
C50 C51 1.385(5) .
C50 H50 0.9500 .
C51 C52 1.377(5) .
C51 H51 0.9500 .
C52 C53 1.387(5) .
C52 H52 0.9500 .
C53 C54 1.515(5) .
C54 O10 1.239(4) .
C54 O9 1.279(4) .
N1 Zn1 2.022(3) .
N2 Zn2 2.049(3) .
N3 Zn2 2.045(3) .
N4 Zn1 2.013(3) 2_735
O1 Zn1 1.937(2) .
O5 Zn1 1.957(2) 3_685
O6 Zn2 1.935(2) .
O9 Zn2 1.964(2) 2_745
O11 H11A 0.860(18) .
O11 H11B 0.856(19) .
Zn1 O5 1.957(2) 3_685
Zn1 N4 2.013(3) 2_765
Zn2 O9 1.964(2) 2_755
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_4
O2 C1 C2 C3 -49.4(5) .
O1 C1 C2 C3 128.4(3) .
O2 C1 C2 C7 132.2(4) .
O1 C1 C2 C7 -50.0(4) .
C7 C2 C3 C4 1.9(5) .
C1 C2 C3 C4 -176.5(3) .
C2 C3 C4 C5 -1.9(5) .
C3 C4 C5 C6 0.6(5) .
C4 C5 C6 C7 0.7(5) .
C5 C6 C7 O3 -179.1(3) .
C5 C6 C7 C2 -0.7(5) .
C3 C2 C7 C6 -0.6(5) .
C1 C2 C7 C6 177.8(3) .
C3 C2 C7 O3 177.9(3) .
C1 C2 C7 O3 -3.7(5) .
C13 C8 C9 C10 -0.4(5) .
O3 C8 C9 C10 170.1(3) .
C8 C9 C10 C11 -1.7(5) .
C9 C10 C11 C12 1.5(6) .
C10 C11 C12 C13 0.8(5) .
C9 C8 C13 C12 2.6(5) .
O3 C8 C13 C12 -168.0(3) .
C9 C8 C13 C14 -177.2(3) .
O3 C8 C13 C14 12.2(5) .
C11 C12 C13 C8 -2.8(5) .
C11 C12 C13 C14 177.0(3) .
C8 C13 C14 O4 61.6(4) .
C12 C13 C14 O4 -118.2(4) .
C8 C13 C14 O5 -119.2(4) .
C12 C13 C14 O5 61.1(4) .
N1 C15 C16 C17 2.2(5) .
C15 C16 C17 C18 -0.3(5) .
C15 C16 C17 C20 178.7(3) .
C16 C17 C18 C19 -1.1(5) .
C20 C17 C18 C19 179.9(3) .
C17 C18 C19 N1 0.7(5) .
C18 C17 C20 C21 -150.4(3) .
C16 C17 C20 C21 30.7(5) .
C17 C20 C21 C22 164.7(3) .
C20 C21 C22 C23 173.0(3) .
C21 C22 C23 C27 86.0(4) .
C21 C22 C23 C24 -92.6(4) .
C27 C23 C24 C25 -1.2(6) .
C22 C23 C24 C25 177.5(3) .
C23 C24 C25 N2 0.4(6) .
C24 C23 C27 C26 1.2(6) .
C22 C23 C27 C26 -177.5(3) .
N2 C26 C27 C23 -0.5(6) .
N3 C28 C29 C30 0.8(6) .
C28 C29 C30 C31 -0.4(5) .
C28 C29 C30 C33 -179.3(3) .
C29 C30 C31 C32 0.1(6) .
C33 C30 C31 C32 178.9(4) .
C30 C31 C32 N3 -0.1(6) .
C29 C30 C33 C34 79.1(5) .
C31 C30 C33 C34 -99.7(4) .
C30 C33 C34 C35 -165.4(3) .
C33 C34 C35 C36 -172.0(3) .
C34 C35 C36 C37 162.9(3) .
C34 C35 C36 C40 -16.3(5) .
C40 C36 C37 C38 0.9(5) .
C35 C36 C37 C38 -178.3(3) .
C36 C37 C38 N4 -0.5(5) .
N4 C39 C40 C36 -1.5(5) .
C37 C36 C40 C39 0.0(5) .
C35 C36 C40 C39 179.2(3) .
O7 C41 C42 C43 43.5(5) .
O6 C41 C42 C43 -136.3(4) .
O7 C41 C42 C47 -132.7(4) .
O6 C41 C42 C47 47.5(5) .
C47 C42 C43 C44 -0.5(5) .
C41 C42 C43 C44 -176.9(3) .
C42 C43 C44 C45 2.4(6) .
C43 C44 C45 C46 -2.0(6) .
C44 C45 C46 C47 -0.2(6) .
C45 C46 C47 O8 179.6(3) .
C45 C46 C47 C42 2.1(5) .
C43 C42 C47 O8 -179.4(3) .
C41 C42 C47 O8 -3.1(5) .
C43 C42 C47 C46 -1.7(5) .
C41 C42 C47 C46 174.6(3) .
O8 C48 C49 C50 -175.5(3) .
C53 C48 C49 C50 1.5(5) .
C48 C49 C50 C51 -0.6(5) .
C49 C50 C51 C52 -0.2(5) .
C50 C51 C52 C53 0.1(6) .
C51 C52 C53 C48 0.8(5) .
C51 C52 C53 C54 -179.7(3) .
O8 C48 C53 C52 175.3(3) .
C49 C48 C53 C52 -1.5(5) .
O8 C48 C53 C54 -4.2(5) .
C49 C48 C53 C54 179.0(3) .
C52 C53 C54 O10 15.2(5) .
C48 C53 C54 O10 -165.2(4) .
C52 C53 C54 O9 -164.7(3) .
C48 C53 C54 O9 14.9(5) .
C18 C19 N1 C15 1.1(5) .
C18 C19 N1 Zn1 176.1(2) .
C16 C15 N1 C19 -2.6(5) .
C16 C15 N1 Zn1 -177.8(2) .
C24 C25 N2 C26 0.3(6) .
C24 C25 N2 Zn2 -173.7(3) .
C27 C26 N2 C25 -0.3(5) .
C27 C26 N2 Zn2 173.7(3) .
C31 C32 N3 C28 0.5(6) .
C31 C32 N3 Zn2 -172.2(3) .
C29 C28 N3 C32 -0.8(5) .
C29 C28 N3 Zn2 172.2(3) .
C40 C39 N4 C38 2.0(5) .
C40 C39 N4 Zn1 -175.3(3) 2_735
C37 C38 N4 C39 -1.0(5) .
C37 C38 N4 Zn1 176.1(2) 2_735
O2 C1 O1 Zn1 -7.9(6) .
C2 C1 O1 Zn1 174.4(2) .
C6 C7 O3 C8 8.4(5) .
C2 C7 O3 C8 -170.0(3) .
C9 C8 O3 C7 86.5(4) .
C13 C8 O3 C7 -102.7(4) .
O4 C14 O5 Zn1 -0.7(4) 3_685
C13 C14 O5 Zn1 -179.9(2) 3_685
O7 C41 O6 Zn2 16.0(5) .
C42 C41 O6 Zn2 -164.3(2) .
C46 C47 O8 C48 -9.7(5) .
C42 C47 O8 C48 167.8(3) .
C49 C48 O8 C47 -90.4(4) .
C53 C48 O8 C47 92.7(4) .
O10 C54 O9 Zn2 6.2(4) 2_745
C53 C54 O9 Zn2 -173.9(2) 2_745
