#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218583.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_7218583
loop_
_publ_author_name
'Forgan, Ross S.'
'Marshall, Ross J.'
'Struckmann, Mona'
'Bleine, Aurore B.'
'Long, De-Liang'
'Bernini, María C.'
'Fairen-Jimenez, David'
_publ_section_title
;
 Structure-directing factors when introducing hydrogen bond functionality
 to metal--organic frameworks
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              299
_journal_paper_doi               10.1039/C4CE01379D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 N4 O10 Zn2, 8(C3 H7 N O)'
_chemical_formula_sum            'C64 H82 N12 O18 Zn2'
_chemical_formula_weight         1438.15
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7220(5)
_cell_length_b                   28.0588(6)
_cell_length_c                   28.0835(4)
_cell_measurement_reflns_used    14057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.20
_cell_volume                     15494.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diff Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            125275
_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         26.000
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.68
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         30417
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0812
_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)+(0.1222P)²+39.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.2952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15834
_reflns_number_total             30417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01379d2.cif
_cod_data_source_block           rsfrjm4008e
_cod_depositor_comments
'Adding full bibliography for 7218580--7218583.cif.'
_cod_database_code               7218583
#BEGIN Tags that were not found in dictionaries:
_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   0.709
_shelx_estimated_absorpt_t_max   0.907
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.39004(3) 0.24642(2) 0.16131(2) 0.02851(17) Uani 1 1 d . . .
Zn2 Zn 0.39189(3) 0.24935(2) 0.05708(2) 0.03025(17) Uani 1 1 d . . .
Zn3 Zn 0.89337(3) 0.75258(2) 0.15309(2) 0.03095(17) Uani 1 1 d . . .
Zn4 Zn 0.88477(3) 0.74817(2) 0.04834(2) 0.03014(17) Uani 1 1 d . . .
O1 O 0.3068(2) 0.20520(15) 0.14656(13) 0.0498(11) Uani 1 1 d . . .
O2 O 0.3050(2) 0.21146(13) 0.06738(13) 0.0420(9) Uani 1 1 d . . .
O3 O 0.4475(2) 0.18796(14) 0.14934(14) 0.0514(11) Uani 1 1 d . . .
O4 O 0.4432(2) 0.18774(14) 0.06950(13) 0.0467(10) Uani 1 1 d . . .
O5 O 0.3313(2) 0.30476(13) 0.14299(13) 0.0479(11) Uani 1 1 d . . .
O6 O 0.3407(2) 0.31164(13) 0.06481(13) 0.0451(10) Uani 1 1 d . . .
O7 O 0.4707(2) 0.28936(16) 0.15687(14) 0.0548(12) Uani 1 1 d . . .
O8 O 0.4782(2) 0.28684(15) 0.07873(14) 0.0495(11) Uani 1 1 d . . .
O9 O 0.8380(3) 0.69299(15) 0.13720(14) 0.0607(13) Uani 1 1 d . . .
O10 O 0.8269(2) 0.68867(13) 0.05810(13) 0.0458(10) Uani 1 1 d . . .
O11 O 0.8084(2) -0.20850(15) 0.13624(14) 0.0526(11) Uani 1 1 d . . .
O12 O 0.8016(2) -0.21098(13) 0.05702(13) 0.0427(10) Uani 1 1 d . . .
O13 O -0.0528(3) -0.18811(16) 0.14193(15) 0.0637(13) Uani 1 1 d . . .
O14 O -0.0583(2) -0.19214(15) 0.06318(14) 0.0532(11) Uani 1 1 d . . .
O15 O -0.0232(3) 0.71247(18) 0.14552(15) 0.0710(15) Uani 1 1 d . . .
O16 O -0.0326(2) 0.70642(15) 0.06689(14) 0.0519(11) Uani 1 1 d . . .
O17 O 0.0366(5) 0.0466(3) 0.0498(3) 0.151(3) Uiso 1 1 d . . .
O18 O 0.5293(4) -0.0506(3) 0.0471(3) 0.142(3) Uiso 1 1 d . . .
O19 O 0.1910(5) 0.5235(4) 0.1812(4) 0.169(3) Uiso 1 1 d . . .
O20 O 0.6932(3) 0.4791(2) 0.1859(2) 0.0950(18) Uiso 1 1 d . . .
O21 O 0.6061(3) 0.4900(2) 0.0103(2) 0.0281(15) Uiso 0.5 1 d D . P
O22 O 0.5747(10) 0.1533(7) 0.4649(7) 0.174(7) Uiso 0.5 1 d D . P
O23 O 0.4826(9) 0.0572(6) 0.2886(6) 0.141(5) Uiso 0.5 1 d D . P
N1 N 0.3896(2) 0.24709(14) 0.23362(14) 0.0305(10) Uani 1 1 d . . .
N2 N 0.3923(2) 0.25075(15) -0.01516(14) 0.0339(10) Uani 1 1 d . . .
N3 N 0.8903(2) 0.75177(16) 0.22482(14) 0.0378(11) Uani 1 1 d . . .
N4 N 0.8868(2) 0.74800(15) -0.02414(14) 0.0336(10) Uani 1 1 d . . .
N5 N 0.0946(5) 0.0119(4) 0.1082(4) 0.129(3) Uiso 1 1 d . . .
H5 H 0.1282 0.0132 0.1307 0.155 Uiso 1 1 calc R U .
N6 N 0.5842(5) -0.0165(3) 0.1134(3) 0.121(3) Uiso 1 1 d . . .
H6 H 0.6105 -0.0218 0.1396 0.145 Uiso 1 1 calc R U .
N7 N 0.1912(4) 0.5090(3) 0.1008(3) 0.094(2) Uiso 1 1 d . . .
H7 H 0.1826 0.5202 0.0717 0.113 Uiso 1 1 calc R U .
N8 N 0.6723(4) 0.4963(3) 0.1087(3) 0.102(2) Uiso 1 1 d . . .
H8 H 0.6516 0.4869 0.0815 0.123 Uiso 1 1 calc R U .
N9 N 0.5898(4) 0.4789(3) -0.0696(3) 0.037(2) Uiso 0.5 1 d . . P
N10 N 0.4778(5) 0.1307(4) 0.4356(3) 0.047(2) Uiso 0.5 1 d . . P
N11 N 0.3930(5) 0.0740(3) 0.2484(3) 0.039(2) Uiso 0.5 1 d . . P
C1 C 0.3318(3) 0.2476(2) 0.25572(19) 0.0483(16) Uani 1 1 d . . .
H1 H 0.2898 0.2470 0.2367 0.058 Uiso 1 1 calc R U .
C2 C 0.3301(3) 0.2488(2) 0.30489(19) 0.0496(16) Uani 1 1 d . . .
H2 H 0.2880 0.2495 0.3192 0.060 Uiso 1 1 calc R U .
C3 C 0.3908(3) 0.2491(2) 0.33269(17) 0.0368(13) Uani 1 1 d . . .
C4 C 0.4511(3) 0.2484(3) 0.3103(2) 0.062(2) Uani 1 1 d . . .
H4 H 0.4938 0.2484 0.3286 0.074 Uiso 1 1 calc R U .
C5 C 0.4481(3) 0.2476(2) 0.26110(19) 0.0533(17) Uani 1 1 d . . .
H5A H 0.4896 0.2473 0.2460 0.064 Uiso 1 1 calc R U .
C6 C 0.3439(3) 0.2729(2) -0.04213(18) 0.0381(13) Uani 1 1 d . . .
H6A H 0.3090 0.2888 -0.0268 0.046 Uiso 1 1 calc R U .
C7 C 0.3418(3) 0.2741(2) -0.09090(18) 0.0388(13) Uani 1 1 d . . .
H7A H 0.3063 0.2905 -0.1087 0.047 Uiso 1 1 calc R U .
C8 C 0.3920(3) 0.2490(2) 0.38592(17) 0.0370(13) Uani 1 1 d . . .
C9 C 0.4423(3) 0.2727(3) 0.41364(19) 0.0585(19) Uani 1 1 d . . .
H9 H 0.4775 0.2891 0.3993 0.070 Uiso 1 1 calc R U .
C10 C 0.4401(3) 0.2282(3) -0.0378(2) 0.0570(18) Uani 1 1 d . . .
H10 H 0.4746 0.2117 -0.0190 0.068 Uiso 1 1 calc R U .
C11 C 0.8636(4) 0.7878(3) 0.2481(2) 0.068(2) Uani 1 1 d . . .
H11 H 0.8448 0.8139 0.2300 0.082 Uiso 1 1 calc R U .
C12 C 0.8621(4) 0.7889(3) 0.2969(2) 0.070(2) Uani 1 1 d . . .
H12 H 0.8427 0.8154 0.3119 0.084 Uiso 1 1 calc R U .
C13 C 0.8891(3) 0.7510(2) 0.32412(17) 0.0383(13) Uani 1 1 d . . .
C14 C 0.9137(5) 0.7141(3) 0.3003(3) 0.087(3) Uani 1 1 d . . .
H14 H 0.9323 0.6873 0.3173 0.104 Uiso 1 1 calc R U .
C15 C 0.9120(5) 0.7150(3) 0.2506(2) 0.085(3) Uani 1 1 d . . .
H15 H 0.9272 0.6877 0.2346 0.102 Uiso 1 1 calc R U .
C16 C 0.8355(3) 0.7282(2) -0.05144(18) 0.0414(14) Uani 1 1 d . . .
H16 H 0.7983 0.7146 -0.0367 0.050 Uiso 1 1 calc R U .
C17 C 0.8359(3) 0.7274(2) -0.10096(18) 0.0406(14) Uani 1 1 d . . .
H17 H 0.7998 0.7125 -0.1198 0.049 Uiso 1 1 calc R U .
C18 C 0.8890(3) 0.7515(2) 0.37719(17) 0.0370(13) Uani 1 1 d . . .
C19 C 0.9396(3) 0.7296(3) 0.4062(2) 0.0588(19) Uani 1 1 d . . .
H19 H 0.9758 0.7136 0.3926 0.071 Uiso 1 1 calc R U .
C20 C 0.9370(3) 0.7689(3) -0.0454(2) 0.0569(18) Uani 1 1 d . . .
H20 H 0.9728 0.7835 -0.0260 0.068 Uiso 1 1 calc R U .
C21 C 0.2844(3) 0.19444(19) 0.10526(19) 0.0362(13) Uani 1 1 d . . .
C22 C 0.2304(3) 0.1576(2) 0.1008(2) 0.0456(15) Uani 1 1 d . . .
C23 C 0.2130(4) 0.1330(2) 0.1411(2) 0.0570(18) Uani 1 1 d . . .
H23 H 0.2336 0.1414 0.1716 0.068 Uiso 1 1 calc R U .
C24 C 0.1665(4) 0.0967(3) 0.1373(3) 0.078(2) Uani 1 1 d . . .
H24 H 0.1559 0.0797 0.1650 0.094 Uiso 1 1 calc R U .
C25 C 0.1341(4) 0.0844(3) 0.0921(3) 0.076(2) Uani 1 1 d . . .
C26 C 0.1484(4) 0.1104(3) 0.0523(3) 0.072(2) Uani 1 1 d . . .
H26 H 0.1257 0.1035 0.0221 0.087 Uiso 1 1 calc R U .
C27 C 0.0865(6) 0.0448(4) 0.0844(4) 0.109(4) Uani 1 1 d . . .
C28 C 0.0520(6) -0.0355(3) 0.1049(5) 0.109(4) Uani 1 1 d . . .
C29 C 0.1966(3) 0.1468(2) 0.0570(2) 0.0523(16) Uani 1 1 d . . .
H29 H 0.2064 0.1646 0.0296 0.063 Uiso 1 1 calc R U .
C30 C 0.0258(5) -0.0530(4) 0.0619(4) 0.114(4) Uani 1 1 d . . .
H30 H 0.0269 -0.0345 0.0336 0.137 Uiso 1 1 calc R U .
C31 C -0.0036(4) -0.1004(3) 0.0604(3) 0.083(3) Uani 1 1 d . . .
H31 H -0.0190 -0.1144 0.0308 0.099 Uiso 1 1 calc R U .
C32 C -0.0088(3) -0.1240(2) 0.1009(3) 0.0550(17) Uani 1 1 d . . .
C33 C 0.0156(6) -0.1034(3) 0.1428(4) 0.126(4) Uani 1 1 d . U .
H33 H 0.0077 -0.1194 0.1717 0.152 Uiso 1 1 calc R U .
C34 C 0.0499(9) -0.0622(5) 0.1458(5) 0.178(7) Uani 1 1 d . . .
H34 H 0.0720 -0.0518 0.1753 0.214 Uiso 1 1 calc R U .
C35 C -0.0426(3) -0.1717(2) 0.1022(2) 0.0422(14) Uani 1 1 d . . .
C36 C 0.4576(3) 0.1689(2) 0.1096(2) 0.0406(14) Uani 1 1 d . . .
C37 C 0.4891(4) 0.1203(2) 0.1106(2) 0.0532(17) Uani 1 1 d . . .
C38 C 0.4966(4) 0.0962(3) 0.0686(3) 0.069(2) Uani 1 1 d . . .
H38 H 0.4828 0.1110 0.0390 0.083 Uiso 1 1 calc R U .
C39 C 0.5243(4) 0.0504(3) 0.0689(3) 0.083(3) Uani 1 1 d . . .
H39 H 0.5272 0.0334 0.0398 0.099 Uiso 1 1 calc R U .
C40 C 0.5472(5) 0.0302(3) 0.1116(4) 0.096(3) Uani 1 1 d . . .
C41 C 0.5391(6) 0.0542(3) 0.1543(4) 0.124(4) Uani 1 1 d . . .
H41 H 0.5536 0.0398 0.1839 0.149 Uiso 1 1 calc R U .
C42 C 0.5103(6) 0.0985(3) 0.1532(3) 0.103(3) Uani 1 1 d . . .
H42 H 0.5048 0.1146 0.1824 0.124 Uiso 1 1 calc R U .
C43 C 0.5831(6) -0.0480(3) 0.0840(4) 0.103(3) Uani 1 1 d . . .
C44 C 0.6307(4) -0.0866(3) 0.0905(3) 0.081(3) Uani 1 1 d . . .
C45 C 0.6430(4) -0.1119(3) 0.0491(3) 0.070(2) Uani 1 1 d . . .
H45 H 0.6182 -0.1046 0.0197 0.084 Uiso 1 1 calc R U .
C46 C 0.6911(3) -0.1476(2) 0.0510(2) 0.0531(17) Uani 1 1 d . . .
H46 H 0.6998 -0.1642 0.0227 0.064 Uiso 1 1 calc R U .
C47 C 0.7270(3) -0.15951(19) 0.0937(2) 0.0418(14) Uani 1 1 d . . .
C48 C 0.7121(4) -0.1364(2) 0.1354(2) 0.0616(19) Uani 1 1 d . . .
H48 H 0.7347 -0.1452 0.1652 0.074 Uiso 1 1 calc R U .
C49 C 0.6640(4) -0.1004(3) 0.1329(3) 0.078(2) Uani 1 1 d . . .
H49 H 0.6537 -0.0848 0.1615 0.094 Uiso 1 1 calc R U .
C50 C 0.7835(3) -0.19596(18) 0.09596(19) 0.0359(13) Uani 1 1 d . . .
C51 C 0.3235(3) 0.32692(19) 0.10352(19) 0.0354(13) Uani 1 1 d . . .
C52 C 0.2894(3) 0.3748(2) 0.1036(2) 0.0410(14) Uani 1 1 d . . .
C53 C 0.2906(4) 0.4051(2) 0.0654(2) 0.0610(19) Uani 1 1 d . . .
H53 H 0.3132 0.3951 0.0384 0.073 Uiso 1 1 calc R U .
C54 C 0.2603(4) 0.4493(2) 0.0646(3) 0.072(2) Uani 1 1 d . . .
H54 H 0.2626 0.4696 0.0377 0.087 Uiso 1 1 calc R U .
C55 C 0.2273(4) 0.4633(2) 0.1023(3) 0.068(2) Uani 1 1 d . . .
C56 C 0.2254(4) 0.4343(3) 0.1425(3) 0.082(3) Uani 1 1 d . . .
H56 H 0.2031 0.4447 0.1695 0.098 Uiso 1 1 calc R U .
C57 C 0.2570(4) 0.3893(2) 0.1426(3) 0.0639(19) Uani 1 1 d . . .
H57 H 0.2558 0.3689 0.1696 0.077 Uiso 1 1 calc R U .
C58 C 0.1711(7) 0.5341(4) 0.1312(5) 0.138(5) Uani 1 1 d . . .
C59 C 0.1308(6) 0.5774(4) 0.1227(4) 0.100(3) Uani 1 1 d . . .
C60 C 0.1015(6) 0.5874(4) 0.0785(5) 0.123(4) Uani 1 1 d . . .
H60 H 0.1109 0.5683 0.0519 0.147 Uiso 1 1 calc R U .
C61 C 0.0553(5) 0.6280(3) 0.0725(3) 0.099(3) Uani 1 1 d . . .
H61 H 0.0336 0.6351 0.0420 0.118 Uiso 1 1 calc R U .
C62 C 0.0435(4) 0.6556(2) 0.1109(3) 0.0596(18) Uani 1 1 d . . .
C63 C 0.0785(6) 0.6444(4) 0.1538(4) 0.122(4) Uani 1 1 d . . .
H63 H 0.0736 0.6641 0.1808 0.146 Uiso 1 1 calc R U .
C64 C 0.1202(6) 0.6052(5) 0.1583(5) 0.146(5) Uani 1 1 d . . .
H64 H 0.1423 0.5982 0.1888 0.175 Uiso 1 1 calc R U .
C65 C -0.0078(3) 0.6947(2) 0.1074(2) 0.0436(14) Uani 1 1 d . . .
C66 C 0.4943(3) 0.3033(2) 0.1195(2) 0.0386(13) Uani 1 1 d . . .
C67 C 0.5429(3) 0.3448(2) 0.1237(2) 0.0489(16) Uani 1 1 d . . .
C68 C 0.5508(5) 0.3700(3) 0.1663(3) 0.088(3) Uani 1 1 d . . .
H68 H 0.5274 0.3591 0.1926 0.105 Uiso 1 1 calc R U .
C69 C 0.5892(6) 0.4085(4) 0.1722(4) 0.116(4) Uani 1 1 d . . .
H69 H 0.5940 0.4243 0.2021 0.139 Uiso 1 1 calc R U .
C70 C 0.6218(5) 0.4249(3) 0.1346(5) 0.095(3) Uani 1 1 d . . .
C71 C 0.6155(4) 0.4018(3) 0.0904(4) 0.090(3) Uani 1 1 d . . .
H71 H 0.6378 0.4137 0.0641 0.108 Uiso 1 1 calc R U .
C72 C 0.5759(4) 0.3611(3) 0.0858(3) 0.067(2) Uani 1 1 d . . .
H72 H 0.5715 0.3444 0.0563 0.080 Uiso 1 1 calc R U .
C73 C 0.6681(7) 0.4710(4) 0.1450(4) 0.134(5) Uani 1 1 d . . .
C74 C 0.7110(4) 0.5416(3) 0.1101(3) 0.078(2) Uani 1 1 d . . .
C75 C 0.7315(4) 0.5675(3) 0.1514(3) 0.082(3) Uani 1 1 d . . .
H75 H 0.7220 0.5558 0.1820 0.099 Uiso 1 1 calc R U .
C76 C 0.7656(4) 0.6102(2) 0.1474(3) 0.066(2) Uani 1 1 d . . .
H76 H 0.7794 0.6278 0.1753 0.079 Uiso 1 1 calc R U .
C77 C 0.7797(3) 0.6276(2) 0.1033(2) 0.0446(14) Uani 1 1 d . . .
C78 C 0.7592(4) 0.6016(2) 0.0629(3) 0.067(2) Uani 1 1 d . . .
H78 H 0.7695 0.6127 0.0324 0.081 Uiso 1 1 calc R U .
C79 C 0.7231(4) 0.5587(3) 0.0671(3) 0.084(3) Uani 1 1 d . . .
H79 H 0.7073 0.5417 0.0391 0.101 Uiso 1 1 calc R U .
C80 C 0.8179(3) 0.67314(18) 0.0988(2) 0.0379(13) Uani 1 1 d . . .
C81 C 0.6201(6) 0.4696(4) -0.0243(4) 0.039(3) Uiso 0.5 1 d D . P
C82 C 0.6175(7) 0.4534(5) -0.1111(5) 0.059(4) Uiso 0.5 1 d . . P
C83 C 0.5423(7) 0.5138(5) -0.0776(5) 0.055(3) Uiso 0.5 1 d . . P
C84 C 0.5287(12) 0.1562(8) 0.4335(8) 0.122(7) Uiso 0.5 1 d D . P
C85 C 0.4520(8) 0.1152(6) 0.4811(6) 0.073(4) Uiso 0.5 1 d . . P
C86 C 0.4446(8) 0.1198(6) 0.3906(6) 0.074(4) Uiso 0.5 1 d . . P
C87 C 0.4359(9) 0.0467(6) 0.2674(6) 0.083(5) Uiso 0.5 1 d D . P
C88 C 0.3846(6) 0.1250(5) 0.2516(4) 0.050(3) Uiso 0.5 1 d . . P
C89 C 0.3384(10) 0.0516(7) 0.2202(7) 0.105(6) 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
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O7 Zn1 O1 164.63(15) . .
O7 Zn1 N1 96.96(16) . .
O1 Zn1 N1 98.26(16) . .
O7 Zn1 O3 91.10(18) . .
O1 Zn1 O3 87.65(18) . .
N1 Zn1 O3 102.59(16) . .
O7 Zn1 O5 86.59(19) . .
O1 Zn1 O5 88.35(18) . .
N1 Zn1 O5 101.39(16) . .
O3 Zn1 O5 156.01(15) . .
O7 Zn1 Zn2 81.38(11) . .
O1 Zn1 Zn2 83.35(11) . .
N1 Zn1 Zn2 177.81(12) . .
O3 Zn1 Zn2 78.92(11) . .
O5 Zn1 Zn2 77.12(11) . .
O4 Zn2 N2 98.55(16) . .
O4 Zn2 O6 163.98(15) . .
N2 Zn2 O6 97.46(16) . .
O4 Zn2 O8 89.67(17) . .
N2 Zn2 O8 102.67(17) . .
O6 Zn2 O8 86.28(17) . .
O4 Zn2 O2 86.85(17) . .
N2 Zn2 O2 102.59(16) . .
O6 Zn2 O2 90.21(16) . .
O8 Zn2 O2 154.73(15) . .
O4 Zn2 Zn1 81.27(11) . .
N2 Zn2 Zn1 179.29(14) . .
O6 Zn2 Zn1 82.72(11) . .
O8 Zn2 Zn1 78.02(11) . .
O2 Zn2 Zn1 76.71(10) . .
O13 Zn3 O15 90.0(2) 1_665 1_655
O13 Zn3 N3 102.79(18) 1_665 .
O15 Zn3 N3 100.74(18) 1_655 .
O13 Zn3 O11 87.4(2) 1_665 1_565
O15 Zn3 O11 160.49(17) 1_655 1_565
N3 Zn3 O11 98.68(18) . 1_565
O13 Zn3 O9 158.37(16) 1_665 .
O15 Zn3 O9 87.0(2) 1_655 .
N3 Zn3 O9 98.81(17) . .
O11 Zn3 O9 88.3(2) 1_565 .
O13 Zn3 Zn4 82.48(12) 1_665 .
O15 Zn3 Zn4 81.69(12) 1_655 .
N3 Zn3 Zn4 174.13(14) . .
O11 Zn3 Zn4 78.81(11) 1_565 .
O9 Zn3 Zn4 75.89(11) . .
O12 Zn4 N4 101.51(16) 1_565 .
O12 Zn4 O16 158.31(15) 1_565 1_655
N4 Zn4 O16 100.17(17) . 1_655
O12 Zn4 O14 87.10(17) 1_565 1_665
N4 Zn4 O14 98.79(17) . 1_665
O16 Zn4 O14 90.17(18) 1_655 1_665
O12 Zn4 O10 88.87(16) 1_565 .
N4 Zn4 O10 100.69(16) . .
O16 Zn4 O10 86.56(17) 1_655 .
O14 Zn4 O10 160.52(15) 1_665 .
O12 Zn4 Zn3 80.84(10) 1_565 .
N4 Zn4 Zn3 175.01(13) . .
O16 Zn4 Zn3 77.59(11) 1_655 .
O14 Zn4 Zn3 76.85(11) 1_665 .
O10 Zn4 Zn3 83.69(11) . .
C21 O1 Zn1 123.6(4) . .
C21 O2 Zn2 129.9(3) . .
C36 O3 Zn1 127.7(4) . .
C36 O4 Zn2 126.1(4) . .
C51 O5 Zn1 129.7(4) . .
C51 O6 Zn2 124.1(4) . .
C66 O7 Zn1 126.2(4) . .
C66 O8 Zn2 127.3(4) . .
C80 O9 Zn3 133.4(4) . .
C80 O10 Zn4 121.7(4) . .
C50 O11 Zn3 128.6(4) . 1_545
C50 O12 Zn4 125.7(4) . 1_545
C35 O13 Zn3 124.9(4) . 1_445
C35 O14 Zn4 130.4(4) . 1_445
C65 O15 Zn3 124.8(4) . 1_455
C65 O16 Zn4 129.4(4) . 1_455
C5 N1 C1 117.4(4) . .
C5 N1 Zn1 120.4(4) . .
C1 N1 Zn1 122.2(4) . .
C6 N2 C10 116.9(4) . .
C6 N2 Zn2 121.5(4) . .
C10 N2 Zn2 121.6(4) . .
C15 N3 C11 116.7(5) . .
C15 N3 Zn3 121.7(4) . .
C11 N3 Zn3 121.6(4) . .
C20 N4 C16 118.7(5) . .
C20 N4 Zn4 121.3(4) . .
C16 N4 Zn4 119.9(4) . .
C27 N5 C28 126.7(11) . .
C43 N6 C40 129.2(10) . .
C58 N7 C55 132.8(10) . .
C73 N8 C74 122.1(9) . .
C83 N9 C81 121.8(9) . .
C83 N9 C82 120.0(10) . .
C81 N9 C82 117.7(9) . .
C84 N10 C86 113.9(15) . .
C84 N10 C85 123.1(14) . .
C86 N10 C85 122.9(12) . .
C87 N11 C89 115.5(14) . .
C87 N11 C88 131.8(12) . .
C89 N11 C88 112.5(11) . .
N1 C1 C2 123.3(6) . .
C3 C2 C1 118.6(6) . .
C2 C3 C4 118.8(5) . .
C2 C3 C8 120.9(5) . .
C4 C3 C8 120.3(5) . .
C5 C4 C3 118.8(6) . .
N1 C5 C4 123.2(6) . .
N2 C6 C7 123.2(5) . .
C6 C7 C8 119.5(5) . 4_565
C9 C8 C7 117.8(5) . 4_566
C9 C8 C3 121.2(5) . .
C7 C8 C3 120.9(5) 4_566 .
C10 C9 C8 118.5(6) 4_566 .
N2 C10 C9 124.1(6) . 4_565
N3 C11 C12 123.1(6) . .
C11 C12 C13 119.6(6) . .
C14 C13 C12 116.9(5) . .
C14 C13 C18 122.2(6) . .
C12 C13 C18 120.8(5) . .
C13 C14 C15 120.1(7) . .
N3 C15 C14 123.3(7) . .
N4 C16 C17 121.0(5) . .
C18 C17 C16 119.9(5) 4_575 .
C19 C18 C17 117.6(5) . 4_576
C19 C18 C13 121.9(5) . .
C17 C18 C13 120.4(5) 4_576 .
C20 C19 C18 119.6(6) 4_576 .
N4 C20 C19 123.1(6) . 4_575
O1 C21 O2 125.3(5) . .
O1 C21 C22 116.6(5) . .
O2 C21 C22 118.0(5) . .
C29 C22 C23 118.7(6) . .
C29 C22 C21 121.4(5) . .
C23 C22 C21 119.9(5) . .
C24 C23 C22 120.8(6) . .
C23 C24 C25 120.2(7) . .
C26 C25 C24 119.3(7) . .
C26 C25 C27 116.8(8) . .
C24 C25 C27 123.9(8) . .
C25 C26 C29 119.3(7) . .
N5 C27 O17 121.4(11) . .
N5 C27 C25 117.9(11) . .
O17 C27 C25 120.7(9) . .
C30 C28 C34 120.7(9) . .
C30 C28 N5 121.2(11) . .
C34 C28 N5 117.5(10) . .
C22 C29 C26 121.5(6) . .
C28 C30 C31 118.4(8) . .
C32 C31 C30 119.4(8) . .
C31 C32 C33 118.8(7) . .
C31 C32 C35 122.1(6) . .
C33 C32 C35 119.0(7) . .
C34 C33 C32 124.3(10) . .
C33 C34 C28 117.7(11) . .
O13 C35 O14 124.9(5) . .
O13 C35 C32 117.2(5) . .
O14 C35 C32 117.9(5) . .
O4 C36 O3 125.0(5) . .
O4 C36 C37 117.6(5) . .
O3 C36 C37 117.4(5) . .
C38 C37 C42 118.7(7) . .
C38 C37 C36 120.2(6) . .
C42 C37 C36 121.1(6) . .
C37 C38 C39 121.0(7) . .
C40 C39 C38 119.2(7) . .
C39 C40 C41 120.0(7) . .
C39 C40 N6 121.2(8) . .
C41 C40 N6 118.7(8) . .
C42 C41 C40 119.8(8) . .
C41 C42 C37 121.2(8) . .
N6 C43 O18 120.5(9) . .
N6 C43 C44 119.1(11) . .
O18 C43 C44 119.8(9) . .
C49 C44 C45 118.4(7) . .
C49 C44 C43 126.1(9) . .
C45 C44 C43 115.6(8) . .
C46 C45 C44 120.0(7) . .
C45 C46 C47 121.0(7) . .
C46 C47 C48 119.2(6) . .
C46 C47 C50 121.8(5) . .
C48 C47 C50 119.0(5) . .
C49 C48 C47 119.2(7) . .
C44 C49 C48 122.0(7) . .
O11 C50 O12 125.4(5) . .
O11 C50 C47 117.8(5) . .
O12 C50 C47 116.8(5) . .
O6 C51 O5 125.0(5) . .
O6 C51 C52 117.6(5) . .
O5 C51 C52 117.4(5) . .
C53 C52 C57 118.7(6) . .
C53 C52 C51 121.2(6) . .
C57 C52 C51 120.1(5) . .
C52 C53 C54 122.6(7) . .
C55 C54 C53 119.1(7) . .
C54 C55 C56 120.8(7) . .
C54 C55 N7 119.7(7) . .
C56 C55 N7 119.4(8) . .
C55 C56 C57 119.0(7) . .
C52 C57 C56 119.9(7) . .
N7 C58 O19 119.2(10) . .
N7 C58 C59 125.4(13) . .
O19 C58 C59 115.4(11) . .
C64 C59 C60 119.9(10) . .
C64 C59 C58 119.5(11) . .
C60 C59 C58 120.5(11) . .
C59 C60 C61 118.9(9) . .
C62 C61 C60 119.8(9) . .
C61 C62 C63 117.2(8) . .
C61 C62 C65 121.5(7) . .
C63 C62 C65 121.2(7) . .
C64 C63 C62 121.3(10) . .
C59 C64 C63 122.8(12) . .
O15 C65 O16 125.1(5) . .
O15 C65 C62 116.7(6) . .
O16 C65 C62 118.2(6) . .
O7 C66 O8 124.8(5) . .
O7 C66 C67 116.9(5) . .
O8 C66 C67 118.2(5) . .
C72 C67 C68 118.1(6) . .
C72 C67 C66 122.3(6) . .
C68 C67 C66 119.4(6) . .
C69 C68 C67 123.3(9) . .
C68 C69 C70 118.8(9) . .
C69 C70 C71 121.1(8) . .
C69 C70 C73 115.5(10) . .
C71 C70 C73 123.4(10) . .
C72 C71 C70 118.5(8) . .
C67 C72 C71 120.1(8) . .
O20 C73 N8 127.3(11) . .
O20 C73 C70 120.1(9) . .
N8 C73 C70 112.5(9) . .
C79 C74 C75 120.1(7) . .
C79 C74 N8 114.2(8) . .
C75 C74 N8 125.6(8) . .
C76 C75 C74 119.5(7) . .
C77 C76 C75 121.0(7) . .
C76 C77 C78 118.9(6) . .
C76 C77 C80 121.1(6) . .
C78 C77 C80 119.9(6) . .
C77 C78 C79 120.1(7) . .
C74 C79 C78 120.5(7) . .
O9 C80 O10 125.2(5) . .
O9 C80 C77 115.9(5) . .
O10 C80 C77 118.9(5) . .
O21 C81 N9 123.7(10) . .
O22 C84 N10 119(2) . .
O23 C87 N11 126(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 2.008(4) .
Zn1 O1 2.025(4) .
Zn1 N1 2.032(4) .
Zn1 O3 2.036(4) .
Zn1 O5 2.048(4) .
Zn1 Zn2 2.9313(7) .
Zn2 O4 2.020(4) .
Zn2 N2 2.030(4) .
Zn2 O6 2.038(4) .
Zn2 O8 2.052(4) .
Zn2 O2 2.055(4) .
Zn3 O13 2.012(4) 1_665
Zn3 O15 2.018(4) 1_655
Zn3 N3 2.020(4) .
Zn3 O11 2.026(4) 1_565
Zn3 O9 2.028(4) .
Zn3 Zn4 2.9363(7) .
Zn4 O12 2.031(4) 1_565
Zn4 N4 2.039(4) .
Zn4 O16 2.041(4) 1_655
Zn4 O14 2.041(4) 1_665
Zn4 O10 2.052(4) .
O1 C21 1.246(6) .
O2 C21 1.262(6) .
O3 C36 1.267(6) .
O4 C36 1.256(6) .
O5 C51 1.270(6) .
O6 C51 1.240(6) .
O7 C66 1.244(6) .
O8 C66 1.252(6) .
O9 C80 1.250(6) .
O10 C80 1.250(6) .
O11 C50 1.249(6) .
O11 Zn3 2.026(4) 1_545
O12 C50 1.250(6) .
O12 Zn4 2.032(4) 1_545
O13 C35 1.238(7) .
O13 Zn3 2.012(4) 1_445
O14 C35 1.253(7) .
O14 Zn4 2.042(4) 1_445
O15 C65 1.241(7) .
O15 Zn3 2.018(4) 1_455
O16 C65 1.247(7) .
O16 Zn4 2.041(4) 1_455
O17 C27 1.331(12) .
O18 C43 1.426(12) .
O19 C58 1.458(14) .
O20 C73 1.235(10) .
O21 C81 1.179(10) .
O22 C84 1.218(16) .
O23 C87 1.098(14) .
N1 C5 1.338(7) .
N1 C1 1.339(7) .
N2 C6 1.326(7) .
N2 C10 1.336(7) .
N3 C15 1.313(8) .
N3 C11 1.333(8) .
N4 C20 1.332(7) .
N4 C16 1.342(7) .
N5 C27 1.144(11) .
N5 C28 1.573(13) .
N6 C43 1.208(11) .
N6 C40 1.500(11) .
N7 C58 1.197(12) .
N7 C55 1.465(10) .
N8 C73 1.250(11) .
N8 C74 1.482(10) .
N9 C83 1.362(15) .
N9 C81 1.387(13) .
N9 C82 1.507(16) .
N10 C84 1.24(2) .
N10 C86 1.411(17) .
N10 C85 1.477(18) .
N11 C87 1.232(18) .
N11 C89 1.43(2) .
N11 C88 1.444(15) .
C1 C2 1.384(7) .
C2 C3 1.377(8) .
C3 C4 1.389(8) .
C3 C8 1.493(6) .
C4 C5 1.379(8) .
C6 C7 1.367(7) .
C7 C8 1.387(8) 4_565
C8 C9 1.382(8) .
C8 C7 1.387(8) 4_566
C9 C10 1.368(8) 4_566
C10 C9 1.368(8) 4_565
C11 C12 1.373(8) .
C12 C13 1.391(9) .
C13 C14 1.345(9) .
C13 C18 1.491(7) .
C14 C15 1.393(9) .
C16 C17 1.391(7) .
C17 C18 1.387(8) 4_575
C18 C19 1.383(8) .
C18 C17 1.387(8) 4_576
C19 C20 1.363(8) 4_576
C20 C19 1.363(8) 4_575
C21 C22 1.483(8) .
C22 C29 1.387(8) .
C22 C23 1.391(8) .
C23 C24 1.367(9) .
C24 C25 1.419(11) .
C25 C26 1.381(10) .
C25 C27 1.461(11) .
C26 C29 1.394(9) .
C28 C30 1.369(13) .
C28 C34 1.374(15) .
C30 C31 1.451(11) .
C31 C32 1.326(9) .
C32 C33 1.364(11) .
C32 C35 1.498(8) .
C33 C34 1.338(13) .
C36 C37 1.499(8) .
C37 C38 1.376(9) .
C37 C42 1.381(9) .
C38 C39 1.397(10) .
C39 C40 1.371(11) .
C40 C41 1.394(12) .
C41 C42 1.367(11) .
C43 C44 1.434(10) .
C44 C49 1.372(11) .
C44 C45 1.401(11) .
C45 C46 1.376(9) .
C46 C47 1.385(8) .
C47 C48 1.389(8) .
C47 C50 1.510(8) .
C48 C49 1.384(9) .
C51 C52 1.503(8) .
C52 C53 1.369(8) .
C52 C57 1.370(9) .
C53 C54 1.377(9) .
C54 C55 1.344(10) .
C55 C56 1.395(11) .
C56 C57 1.409(9) .
C58 C59 1.462(14) .
C59 C64 1.298(15) .
C59 C60 1.359(14) .
C60 C61 1.459(12) .
C61 C62 1.362(10) .
C62 C63 1.377(11) .
C62 C65 1.490(9) .
C63 C64 1.373(13) .
C66 C67 1.506(8) .
C67 C72 1.369(9) .
C67 C68 1.390(10) .
C68 C69 1.321(11) .
C69 C70 1.358(14) .
C70 C71 1.398(13) .
C70 C73 1.596(13) .
C71 C72 1.384(11) .
C74 C79 1.339(11) .
C74 C75 1.402(11) .
C75 C76 1.383(9) .
C76 C77 1.377(9) .
C77 C78 1.382(9) .
C77 C80 1.494(8) .
C78 C79 1.408(10) .
