#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:53:16 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225193.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_7225193
loop_
_publ_author_name
'Hu, Shuzhi'
'You, Maolin'
'Chen, Shuhuang'
'Fu, Zhiyong'
_publ_section_title
;
 A fast-response photochromic host--guest coordination polymer with a
 close-packed stacking structure
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7221
_journal_paper_doi               10.1039/C6CE00727A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H16 O16 Zn3, C22 H18 N2, H2 O'
_chemical_formula_sum            'C54 H36 N2 O17 Zn3'
_chemical_formula_weight         1180.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4220(19)
_cell_length_b                   10.196(2)
_cell_length_c                   25.032(5)
_cell_measurement_reflns_used    13797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      3.04
_cell_volume                     2389.9(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER CCD'
_diffrn_measurement_method       'ï?1/2ï?1/2- and ï?1/2ï?1/2-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.3124
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19632
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(18)
_refine_ls_extinction_coef       0.0052(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4523
_reflns_number_total             8987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00727a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7225193.cif.'
_cod_database_code               7225193
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.05840(14) 0.56917(19) 0.23778(7) 0.0360(4) Uani 1 1 d . .
Zn2 Zn 0.07563(13) 0.76508(15) 0.13167(7) 0.0360(4) Uani 1 1 d . .
N1 N 0.5292(12) 0.0945(15) 0.4083(6) 0.057(4) Uani 1 1 d . .
N2 N 0.6065(11) 0.0790(14) 0.1333(5) 0.050(3) Uani 1 1 d . .
O1 O 0.0622(9) 0.4777(11) 0.1634(4) 0.044(2) Uani 1 1 d . .
O2 O 0.0707(9) 0.6003(10) 0.0902(4) 0.044(3) Uani 1 1 d . .
O3 O 0.0301(11) 0.0009(11) 0.1458(5) 0.060(3) Uani 1 1 d . .
O4 O 0.1130(11) -0.0934(11) 0.0780(5) 0.055(3) Uani 1 1 d . .
O9 O 0.1555(7) 0.3962(10) 0.2853(4) 0.039(3) Uani 1 1 d . .
O10 O 0.3176(10) 0.3342(12) 0.3499(5) 0.058(3) Uani 1 1 d . .
O11 O -0.1302(8) 0.4798(11) 0.2378(4) 0.048(3) Uani 1 1 d . .
O12 O -0.1671(9) 0.3951(11) 0.3171(4) 0.047(3) Uani 1 1 d . .
O13 O -0.0402(7) 0.7367(9) 0.1934(4) 0.036(2) Uani 1 1 d . .
O14 O -0.2029(9) 0.7854(12) 0.1281(4) 0.054(3) Uani 1 1 d . .
O15 O 0.2490(9) 0.6566(10) 0.2422(4) 0.045(3) Uani 1 1 d . .
O16 O 0.2785(8) 0.7585(13) 0.1641(4) 0.050(3) Uani 1 1 d . .
O17 O 0.1596(11) 0.025(2) 0.2470(6) 0.149(10) Uani 1 1 d . .
H17A H 0.1084 -0.0367 0.2336 0.223 Uiso 1 1 d R U
H17B H 0.1185 0.0676 0.2696 0.223 Uiso 1 1 d R U
C1 C 0.0909(12) 0.3718(14) 0.0824(6) 0.033(3) Uani 1 1 d . .
C2 C 0.1279(13) 0.3797(15) 0.0304(5) 0.038(3) Uani 1 1 d . .
H2 H 0.1362 0.4614 0.0144 0.046 Uiso 1 1 calc R U
C3 C 0.1520(16) 0.2688(18) 0.0025(6) 0.055(4) Uani 1 1 d . .
H3 H 0.1775 0.2754 -0.0322 0.066 Uiso 1 1 calc R U
C4 C 0.1391(15) 0.1471(17) 0.0251(6) 0.051(4) Uani 1 1 d . .
H4 H 0.1559 0.0715 0.0060 0.061 Uiso 1 1 calc R U
C5 C 0.1007(12) 0.1390(14) 0.0769(6) 0.035(3) Uani 1 1 d . .
C6 C 0.0800(11) 0.2525(14) 0.1055(5) 0.030(3) Uani 1 1 d . .
H6 H 0.0585 0.2469 0.1408 0.035 Uiso 1 1 calc R U
C7 C 0.0727(13) 0.4940(15) 0.1149(7) 0.040(4) Uani 1 1 d . .
C8 C 0.0787(16) 0.0071(17) 0.1023(7) 0.048(4) Uani 1 1 d . .
C17 C 0.3964(11) 0.3799(14) 0.2654(5) 0.029(3) Uani 1 1 d . .
C18 C 0.3560(13) 0.3749(16) 0.2102(6) 0.043(4) Uani 1 1 d . .
H18 H 0.2610 0.3617 0.1969 0.052 Uiso 1 1 calc R U
C19 C 0.4595(12) 0.3898(17) 0.1756(6) 0.043(4) Uani 1 1 d . .
H19 H 0.4340 0.3868 0.1387 0.051 Uiso 1 1 calc R U
C20 C 0.5990(13) 0.4089(15) 0.1954(7) 0.044(4) Uani 1 1 d . .
H20 H 0.6668 0.4211 0.1715 0.053 Uiso 1 1 calc R U
C21 C 0.6410(11) 0.4106(14) 0.2490(7) 0.039(4) Uani 1 1 d . .
C22 C 0.5364(12) 0.3968(14) 0.2837(6) 0.036(3) Uani 1 1 d . .
H22 H 0.5632 0.3991 0.3206 0.043 Uiso 1 1 calc R U
C23 C 0.2834(12) 0.3680(17) 0.3028(7) 0.043(4) Uani 1 1 d . .
C24 C -0.2064(13) 0.4299(14) 0.2709(7) 0.039(4) Uani 1 1 d . .
C25 C -0.4239(11) 0.7435(15) 0.1931(6) 0.040(4) Uani 1 1 d . .
H25 H -0.4516 0.7436 0.1563 0.048 Uiso 1 1 calc R U
C26 C -0.2802(12) 0.7550(15) 0.2135(6) 0.034(3) Uani 1 1 d . .
C27 C -0.2397(12) 0.7624(17) 0.2674(6) 0.040(3) Uani 1 1 d . .
H27 H -0.1436 0.7732 0.2797 0.048 Uiso 1 1 calc R U
C28 C -0.3400(12) 0.7542(16) 0.3045(6) 0.043(3) Uani 1 1 d . .
H28 H -0.3122 0.7611 0.3412 0.051 Uiso 1 1 calc R U
C29 C 0.5191(12) 0.7356(16) 0.2851(6) 0.039(4) Uani 1 1 d . .
H29 H 0.4514 0.7255 0.3091 0.047 Uiso 1 1 calc R U
C30 C 0.4757(12) 0.7318(14) 0.2297(6) 0.036(4) Uani 1 1 d . .
C31 C -0.1678(11) 0.7595(16) 0.1756(6) 0.034(3) Uani 1 1 d . .
C32 C 0.3214(12) 0.7146(13) 0.2092(7) 0.038(4) Uani 1 1 d . .
C33 C 0.6149(16) 0.0950(17) 0.0768(7) 0.053(4) Uani 1 1 d . .
C34 C 0.5323(18) 0.022(2) 0.0416(9) 0.080(7) Uani 1 1 d . .
H34 H 0.4748 -0.0439 0.0535 0.097 Uiso 1 1 calc R U
C35 C 0.534(2) 0.045(3) -0.0139(9) 0.100(9) Uani 1 1 d . .
H35 H 0.4756 -0.0036 -0.0389 0.119 Uiso 1 1 calc R U
C36 C 0.622(2) 0.140(3) -0.0308(9) 0.100(8) Uani 1 1 d . U
H36 H 0.6232 0.1562 -0.0673 0.120 Uiso 1 1 calc R U
C37 C 0.708(2) 0.212(2) 0.0070(9) 0.088(6) Uani 1 1 d . U
H37 H 0.7683 0.2760 -0.0045 0.105 Uiso 1 1 calc R U
C38 C 0.7063(18) 0.1904(19) 0.0621(8) 0.070(5) Uani 1 1 d . .
H38 H 0.7641 0.2382 0.0876 0.084 Uiso 1 1 calc R U
C39 C 0.7220(14) 0.0818(18) 0.1698(7) 0.055(4) Uani 1 1 d . .
H39 H 0.8119 0.0856 0.1578 0.066 Uiso 1 1 calc R U
C40 C 0.7129(12) 0.0793(17) 0.2227(6) 0.052(4) Uani 1 1 d . .
H40 H 0.7954 0.0803 0.2468 0.062 Uiso 1 1 calc R U
C41 C 0.5791(13) 0.0752(18) 0.2416(7) 0.049(4) Uani 1 1 d . .
C42 C 0.4606(16) 0.0599(17) 0.2048(7) 0.053(4) Uani 1 1 d . .
H42 H 0.3719 0.0437 0.2164 0.064 Uiso 1 1 calc R U
C43 C 0.4742(14) 0.069(2) 0.1502(7) 0.059(5) Uani 1 1 d . .
H43 H 0.3933 0.0676 0.1252 0.071 Uiso 1 1 calc R U
C44 C 0.5658(12) 0.0769(15) 0.3008(6) 0.041(3) Uani 1 1 d . .
C45 C 0.6686(13) 0.1236(16) 0.3367(7) 0.053(4) Uani 1 1 d . .
H45 H 0.7544 0.1499 0.3249 0.064 Uiso 1 1 calc R U
C46 C 0.6519(15) 0.135(2) 0.3919(7) 0.067(5) Uani 1 1 d . .
H46 H 0.7244 0.1691 0.4161 0.080 Uiso 1 1 calc R U
C47 C 0.4239(15) 0.049(2) 0.3729(8) 0.061(5) Uani 1 1 d . .
H47 H 0.3383 0.0250 0.3854 0.073 Uiso 1 1 calc R U
C48 C 0.4367(14) 0.0372(17) 0.3187(7) 0.053(5) Uani 1 1 d . .
H48 H 0.3624 0.0039 0.2949 0.064 Uiso 1 1 calc R U
C49 C 0.5089(17) 0.1066(19) 0.4633(7) 0.060(5) Uani 1 1 d . .
C50 C 0.388(2) 0.168(2) 0.4775(8) 0.085(7) Uani 1 1 d . .
H50 H 0.3238 0.2081 0.4516 0.103 Uiso 1 1 calc R U
C51 C 0.363(2) 0.168(3) 0.5305(11) 0.115(10) Uani 1 1 d . .
H51 H 0.2817 0.2082 0.5405 0.139 Uiso 1 1 calc R U
C52 C 0.458(2) 0.108(3) 0.5694(10) 0.114(10) Uani 1 1 d . .
H52 H 0.4411 0.1108 0.6053 0.137 Uiso 1 1 calc R U
C53 C 0.574(3) 0.046(3) 0.5550(9) 0.117(10) Uani 1 1 d . .
H53 H 0.6352 0.0035 0.5809 0.140 Uiso 1 1 calc R U
C54 C 0.6027(19) 0.046(2) 0.5004(9) 0.083(7) Uani 1 1 d . .
H54 H 0.6841 0.0058 0.4904 0.100 Uiso 1 1 calc R U
Zn3 Zn 0.03733(14) 0.37780(15) 0.34596(7) 0.0379(5) Uani 1 1 d . .
O7 O 0.0376(10) 0.2347(11) 0.4009(4) 0.050(3) Uani 1 1 d . .
C15 C 0.0327(13) 0.1337(14) 0.3728(6) 0.035(3) Uani 1 1 d . .
O8 O 0.0168(11) 0.1376(10) 0.3240(5) 0.050(3) Uani 1 1 d . .
C13 C 0.0450(14) 0.0025(14) 0.4012(7) 0.043(4) Uani 1 1 d . .
C12 C 0.055(2) -0.0047(17) 0.4572(7) 0.066(5) Uani 1 1 d . .
H12 H 0.0539 0.0716 0.4775 0.079 Uiso 1 1 calc R U
C14 C 0.0510(13) -0.1133(16) 0.3723(6) 0.039(3) Uani 1 1 d . .
H14 H 0.0480 -0.1083 0.3351 0.046 Uiso 1 1 calc R U
C11 C 0.068(2) -0.125(2) 0.4823(7) 0.089(7) Uani 1 1 d . .
H11 H 0.0753 -0.1299 0.5196 0.107 Uiso 1 1 calc R U
C10 C 0.0703(16) -0.2349(18) 0.4522(7) 0.056(4) Uani 1 1 d . .
H10 H 0.0782 -0.3149 0.4701 0.067 Uiso 1 1 calc R U
C9 C 0.0613(13) -0.2365(16) 0.3963(6) 0.039(3) Uani 1 1 d . .
C16 C 0.0582(13) -0.3528(16) 0.3643(7) 0.042(4) Uani 1 1 d . .
O5 O 0.0472(10) -0.3430(10) 0.3160(5) 0.045(3) Uani 1 1 d . .
O6 O 0.0672(11) -0.4628(11) 0.3911(5) 0.053(3) 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
O15 Zn1 O11 176.8(5) . .
O15 Zn1 O1 98.3(4) . .
O11 Zn1 O1 84.3(4) . .
O15 Zn1 O5 84.2(4) . 1_565
O11 Zn1 O5 93.2(4) . 1_565
O1 Zn1 O5 177.2(4) . 1_565
O15 Zn1 O13 90.5(4) . .
O11 Zn1 O13 91.7(4) . .
O1 Zn1 O13 86.8(4) . .
O5 Zn1 O13 94.3(4) 1_565 .
O15 Zn1 O9 90.6(4) . .
O11 Zn1 O9 87.3(4) . .
O1 Zn1 O9 94.3(4) . .
O5 Zn1 O9 84.5(4) 1_565 .
O13 Zn1 O9 178.4(3) . .
O2 Zn2 O16 98.7(5) . .
O2 Zn2 O13 107.4(4) . .
O16 Zn2 O13 105.0(4) . .
O2 Zn2 O4 104.6(4) . 1_565
O16 Zn2 O4 93.7(4) . 1_565
O13 Zn2 O4 139.6(4) . 1_565
O2 Zn2 O3 155.3(4) . 1_565
O16 Zn2 O3 98.5(5) . 1_565
O13 Zn2 O3 85.0(4) . 1_565
O4 Zn2 O3 56.6(4) 1_565 1_565
O2 Zn2 C8 131.8(5) . 1_565
O16 Zn2 C8 96.2(5) . 1_565
O13 Zn2 C8 112.4(4) . 1_565
O4 Zn2 C8 28.6(4) 1_565 1_565
O3 Zn2 C8 28.1(4) 1_565 1_565
C46 N1 C47 120.5(16) . .
C46 N1 C49 119.2(14) . .
C47 N1 C49 120.2(13) . .
C39 N2 C43 119.5(14) . .
C39 N2 C33 122.6(12) . .
C43 N2 C33 117.8(13) . .
C7 O1 Zn1 145.6(11) . .
C7 O2 Zn2 118.8(11) . .
C8 O3 Zn2 80.6(9) . 1_545
C8 O4 Zn2 100.8(10) . 1_545
C23 O9 Zn3 107.7(10) . .
C23 O9 Zn1 132.2(10) . .
Zn3 O9 Zn1 104.3(3) . .
C24 O11 Zn1 139.1(11) . .
C24 O12 Zn3 123.2(8) . .
C31 O13 Zn2 106.3(9) . .
C31 O13 Zn1 131.3(9) . .
Zn2 O13 Zn1 105.5(3) . .
C32 O15 Zn1 135.6(11) . .
C32 O16 Zn2 125.8(7) . .
H17A O17 H17B 111.5 . .
C6 C1 C2 119.4(13) . .
C6 C1 C7 119.5(12) . .
C2 C1 C7 120.9(13) . .
C3 C2 C1 120.4(14) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.8(13) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 118.9(15) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 119.9(14) . .
C6 C5 C8 119.6(13) . .
C4 C5 C8 120.6(14) . .
C1 C6 C5 120.6(12) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O1 C7 O2 127.1(16) . .
O1 C7 C1 116.4(13) . .
O2 C7 C1 116.6(14) . .
O3 C8 O4 122.0(16) . .
O3 C8 C5 120.0(14) . .
O4 C8 C5 118.0(14) . .
O3 C8 Zn2 71.4(9) . 1_545
O4 C8 Zn2 50.7(8) . 1_545
C5 C8 Zn2 168.2(11) . 1_545
C22 C17 C18 119.3(12) . .
C22 C17 C23 121.9(13) . .
C18 C17 C23 118.8(11) . .
C19 C18 C17 118.9(12) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C20 C19 C18 120.4(15) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 121.6(13) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 117.9(11) . .
C20 C21 C24 121.8(12) . 1_655
C22 C21 C24 120.2(14) . 1_655
C17 C22 C21 122.0(14) . .
C17 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
O10 C23 O9 122.0(12) . .
O10 C23 C17 119.4(11) . .
O9 C23 C17 118.5(14) . .
O12 C24 O11 126.9(13) . .
O12 C24 C21 119.0(12) . 1_455
O11 C24 C21 114.1(15) . 1_455
C30 C25 C26 117.9(14) 1_455 .
C30 C25 H25 121.1 1_455 .
C26 C25 H25 121.1 . .
C27 C26 C25 121.4(11) . .
C27 C26 C31 119.0(11) . .
C25 C26 C31 119.7(13) . .
C26 C27 C28 121.2(12) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 118.1(14) 1_455 .
C29 C28 H28 121.0 1_455 .
C27 C28 H28 121.0 . .
C28 C29 C30 121.1(11) 1_655 .
C28 C29 H29 119.4 1_655 .
C30 C29 H29 119.4 . .
C25 C30 C29 120.2(12) 1_655 .
C25 C30 C32 119.3(13) 1_655 .
C29 C30 C32 120.5(11) . .
O14 C31 O13 121.8(11) . .
O14 C31 C26 119.1(11) . .
O13 C31 C26 119.0(13) . .
O16 C32 O15 127.9(12) . .
O16 C32 C30 118.4(11) . .
O15 C32 C30 113.7(14) . .
C34 C33 C38 123.7(19) . .
C34 C33 N2 119.6(16) . .
C38 C33 N2 116.6(17) . .
C33 C34 C35 119(2) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 120(2) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 119(2) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 121(2) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C33 C38 C37 117(2) . .
C33 C38 H38 121.6 . .
C37 C38 H38 121.6 . .
N2 C39 C40 122.5(12) . .
N2 C39 H39 118.7 . .
C40 C39 H39 118.7 . .
C39 C40 C41 119.7(14) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C42 C41 C40 118.3(15) . .
C42 C41 C44 120.8(12) . .
C40 C41 C44 120.7(13) . .
C41 C42 C43 119.6(14) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
N2 C43 C42 119.7(14) . .
N2 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C45 C44 C48 118.6(15) . .
C45 C44 C41 122.4(13) . .
C48 C44 C41 118.8(13) . .
C44 C45 C46 122.4(13) . .
C44 C45 H45 118.8 . .
C46 C45 H45 118.8 . .
N1 C46 C45 118.0(14) . .
N1 C46 H46 121.0 . .
C45 C46 H46 121.0 . .
N1 C47 C48 122.8(14) . .
N1 C47 H47 118.6 . .
C48 C47 H47 118.6 . .
C47 C48 C44 117.5(15) . .
C47 C48 H48 121.3 . .
C44 C48 H48 121.3 . .
C54 C49 C50 121.5(19) . .
C54 C49 N1 118.6(17) . .
C50 C49 N1 119.6(16) . .
C51 C50 C49 119(2) . .
C51 C50 H50 120.6 . .
C49 C50 H50 120.6 . .
C52 C51 C50 121(2) . .
C52 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C53 C52 C51 120(2) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 120(2) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C49 C54 C53 118.5(18) . .
C49 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
O6 Zn3 O9 107.6(4) 1_565 .
O6 Zn3 O12 101.8(4) 1_565 .
O9 Zn3 O12 108.4(4) . .
O6 Zn3 O7 102.5(5) 1_565 .
O9 Zn3 O7 129.4(4) . .
O12 Zn3 O7 104.0(4) . .
O6 Zn3 C15 130.4(5) 1_565 .
O9 Zn3 C15 108.5(4) . .
O12 Zn3 C15 97.8(4) . .
O7 Zn3 C15 28.2(5) . .
C15 O7 Zn3 102.5(9) . .
O8 C15 O7 122.3(13) . .
O8 C15 C13 119.8(14) . .
O7 C15 C13 117.9(14) . .
O8 C15 Zn3 73.2(8) . .
O7 C15 Zn3 49.4(7) . .
C13 C15 Zn3 166.5(12) . .
C14 C13 C12 118.4(14) . .
C14 C13 C15 120.8(14) . .
C12 C13 C15 120.8(14) . .
C11 C12 C13 119.9(16) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C9 C14 C13 123.1(13) . .
C9 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
C10 C11 C12 119.4(17) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C10 C9 124.4(17) . .
C11 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
C14 C9 C10 114.7(14) . .
C14 C9 C16 120.6(13) . .
C10 C9 C16 124.6(15) . .
O5 C16 O6 125.4(17) . .
O5 C16 C9 119.2(14) . .
O6 C16 C9 115.4(15) . .
C16 O5 Zn1 149.8(11) . 1_545
C16 O6 Zn3 114.5(11) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O15 1.997(9) .
Zn1 O11 1.997(9) .
Zn1 O1 2.087(11) .
Zn1 O5 2.166(11) 1_565
Zn1 O13 2.188(9) .
Zn1 O9 2.262(10) .
Zn2 O2 1.972(11) .
Zn2 O16 1.993(9) .
Zn2 O13 2.009(8) .
Zn2 O4 2.029(11) 1_565
Zn2 O3 2.475(11) 1_565
Zn2 C8 2.576(17) 1_565
N1 C46 1.333(17) .
N1 C47 1.34(2) .
N1 C49 1.42(2) .
N2 C39 1.34(2) .
N2 C43 1.364(14) .
N2 C33 1.43(2) .
O1 C7 1.239(18) .
O2 C7 1.248(17) .
O3 C8 1.228(18) .
O3 Zn2 2.475(11) 1_545
O4 C8 1.253(18) .
O4 Zn2 2.029(11) 1_545
O9 C23 1.270(15) .
O9 Zn3 1.990(9) .
O10 C23 1.236(18) .
O11 C24 1.262(16) .
O12 C24 1.228(18) .
O12 Zn3 1.988(9) .
O13 C31 1.257(15) .
O14 C31 1.227(16) .
O15 C32 1.273(15) .
O16 C32 1.239(17) .
O17 H17A 0.8393 .
O17 H17B 0.8421 .
C1 C6 1.355(19) .
C1 C2 1.387(17) .
C1 C7 1.51(2) .
C2 C3 1.36(2) .
C2 H2 0.9300 .
C3 C4 1.37(2) .
C3 H3 0.9300 .
C4 C5 1.387(19) .
C4 H4 0.9300 .
C5 C6 1.386(19) .
C5 C8 1.51(2) .
C6 H6 0.9300 .
C8 Zn2 2.576(17) 1_545
C17 C22 1.359(17) .
C17 C18 1.392(19) .
C17 C23 1.500(16) .
C18 C19 1.383(17) .
C18 H18 0.9300 .
C19 C20 1.366(18) .
C19 H19 0.9300 .
C20 C21 1.36(2) .
C20 H20 0.9300 .
C21 C22 1.392(17) .
C21 C24 1.494(18) 1_655
C22 H22 0.9300 .
C24 C21 1.494(18) 1_455
C25 C30 1.393(16) 1_455
C25 C26 1.398(18) .
C25 H25 0.9300 .
C26 C27 1.362(19) .
C26 C31 1.499(15) .
C27 C28 1.399(16) .
C27 H27 0.9300 .
C28 C29 1.375(18) 1_455
C28 H28 0.9300 .
C29 C28 1.375(18) 1_655
C29 C30 1.401(19) .
C29 H29 0.9300 .
C30 C25 1.393(16) 1_655
C30 C32 1.498(18) .
C33 C34 1.34(2) .
C33 C38 1.38(2) .
C34 C35 1.41(3) .
C34 H34 0.9300 .
C35 C36 1.37(3) .
C35 H35 0.9300 .
C36 C37 1.39(3) .
C36 H36 0.9300 .
C37 C38 1.40(3) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.34(2) .
C39 H39 0.9300 .
C40 C41 1.396(15) .
C40 H40 0.9300 .
C41 C42 1.37(2) .
C41 C44 1.50(2) .
C42 C43 1.39(2) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.33(2) .
C44 C48 1.402(16) .
C45 C46 1.41(2) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.38(2) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C54 1.36(3) .
C49 C50 1.38(2) .
C50 C51 1.37(3) .
C50 H50 0.9300 .
C51 C52 1.38(3) .
C51 H51 0.9300 .
C52 C53 1.34(3) .
C52 H52 0.9300 .
C53 C54 1.42(3) .
C53 H53 0.9300 .
C54 H54 0.9300 .
Zn3 O6 1.982(12) 1_565
Zn3 O7 2.005(11) .
Zn3 C15 2.579(14) .
O7 C15 1.246(18) .
C15 O8 1.213(18) .
C15 C13 1.514(18) .
C13 C14 1.39(2) .
C13 C12 1.40(2) .
C12 C11 1.37(2) .
C12 H12 0.9300 .
C14 C9 1.39(2) .
C14 H14 0.9300 .
C11 C10 1.36(2) .
C11 H11 0.9300 .
C10 C9 1.392(19) .
C10 H10 0.9300 .
C9 C16 1.43(2) .
C16 O5 1.207(19) .
C16 O6 1.304(18) .
O5 Zn1 2.166(11) 1_545
O6 Zn3 1.982(12) 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1(2) . .
C7 C1 C2 C3 176.2(13) . .
C1 C2 C3 C4 1(2) . .
C2 C3 C4 C5 0(2) . .
C3 C4 C5 C6 -2(2) . .
C3 C4 C5 C8 177.2(14) . .
C2 C1 C6 C5 -2.2(17) . .
C7 C1 C6 C5 -178.0(11) . .
C4 C5 C6 C1 2.9(18) . .
C8 C5 C6 C1 -176.1(13) . .
Zn1 O1 C7 O2 -9(3) . .
Zn1 O1 C7 C1 170.1(10) . .
Zn2 O2 C7 O1 8.3(19) . .
Zn2 O2 C7 C1 -171.2(8) . .
C6 C1 C7 O1 6.8(17) . .
C2 C1 C7 O1 -168.9(12) . .
C6 C1 C7 O2 -173.6(12) . .
C2 C1 C7 O2 10.7(18) . .
Zn2 O3 C8 O4 2.6(16) 1_545 .
Zn2 O3 C8 C5 -176.5(15) 1_545 .
Zn2 O4 C8 O3 -3.2(19) 1_545 .
Zn2 O4 C8 C5 175.9(12) 1_545 .
C6 C5 C8 O3 7(2) . .
C4 C5 C8 O3 -172.2(14) . .
C6 C5 C8 O4 -172.4(13) . .
C4 C5 C8 O4 9(2) . .
C6 C5 C8 Zn2 -157(5) . 1_545
C4 C5 C8 Zn2 24(7) . 1_545
C22 C17 C18 C19 -1(2) . .
C23 C17 C18 C19 178.1(14) . .
C17 C18 C19 C20 0(2) . .
C18 C19 C20 C21 2(2) . .
C19 C20 C21 C22 -2(2) . .
C19 C20 C21 C24 179.3(14) . 1_655
C18 C17 C22 C21 1(2) . .
C23 C17 C22 C21 -178.7(13) . .
C20 C21 C22 C17 1(2) . .
C24 C21 C22 C17 179.5(14) 1_655 .
Zn3 O9 C23 O10 1(2) . .
Zn1 O9 C23 O10 130.7(15) . .
Zn3 O9 C23 C17 -177.4(11) . .
Zn1 O9 C23 C17 -48(2) . .
C22 C17 C23 O10 -22(2) . .
C18 C17 C23 O10 159.0(16) . .
C22 C17 C23 O9 156.7(15) . .
C18 C17 C23 O9 -23(2) . .
Zn3 O12 C24 O11 -13(2) . .
Zn3 O12 C24 C21 166.0(9) . 1_455
Zn1 O11 C24 O12 -18(2) . .
Zn1 O11 C24 C21 163.1(11) . 1_455
C30 C25 C26 C27 -4(2) 1_455 .
C30 C25 C26 C31 176.3(13) 1_455 .
C25 C26 C27 C28 2(3) . .
C31 C26 C27 C28 -177.8(14) . .
C26 C27 C28 C29 1(2) . 1_455
C28 C29 C30 C25 2(2) 1_655 1_655
C28 C29 C30 C32 -178.5(14) 1_655 .
Zn2 O13 C31 O14 3.8(19) . .
Zn1 O13 C31 O14 -125.0(14) . .
Zn2 O13 C31 C26 -176.1(11) . .
Zn1 O13 C31 C26 55(2) . .
C27 C26 C31 O14 -162.1(17) . .
C25 C26 C31 O14 18(2) . .
C27 C26 C31 O13 18(2) . .
C25 C26 C31 O13 -162.3(15) . .
Zn2 O16 C32 O15 6(2) . .
Zn2 O16 C32 C30 -172.9(9) . .
Zn1 O15 C32 O16 17(2) . .
Zn1 O15 C32 C30 -164.5(10) . .
C25 C30 C32 O16 -27(2) 1_655 .
C29 C30 C32 O16 153.6(14) . .
C25 C30 C32 O15 154.5(13) 1_655 .
C29 C30 C32 O15 -25.3(19) . .
C39 N2 C33 C34 140.2(18) . .
C43 N2 C33 C34 -44(2) . .
C39 N2 C33 C38 -42(2) . .
C43 N2 C33 C38 133.9(17) . .
C38 C33 C34 C35 -2(3) . .
N2 C33 C34 C35 175.3(17) . .
C33 C34 C35 C36 1(3) . .
C34 C35 C36 C37 0(3) . .
C35 C36 C37 C38 -1(3) . .
C34 C33 C38 C37 2(3) . .
N2 C33 C38 C37 -176.0(15) . .
C36 C37 C38 C33 0(3) . .
C43 N2 C39 C40 -2(3) . .
C33 N2 C39 C40 173.5(16) . .
N2 C39 C40 C41 -1(3) . .
C39 C40 C41 C42 7(3) . .
C39 C40 C41 C44 -178.0(16) . .
C40 C41 C42 C43 -10(3) . .
C44 C41 C42 C43 175.1(17) . .
C39 N2 C43 C42 -1(3) . .
C33 N2 C43 C42 -176.7(17) . .
C41 C42 C43 N2 7(3) . .
C42 C41 C44 C45 -162.6(17) . .
C40 C41 C44 C45 22(3) . .
C42 C41 C44 C48 12(3) . .
C40 C41 C44 C48 -162.7(16) . .
C48 C44 C45 C46 0(2) . .
C41 C44 C45 C46 174.9(16) . .
C47 N1 C46 C45 -2(3) . .
C49 N1 C46 C45 -179.0(16) . .
C44 C45 C46 N1 1(3) . .
C46 N1 C47 C48 2(3) . .
C49 N1 C47 C48 179.0(17) . .
N1 C47 C48 C44 -1(3) . .
C45 C44 C48 C47 0(2) . .
C41 C44 C48 C47 -175.1(16) . .
C46 N1 C49 C54 -58(2) . .
C47 N1 C49 C54 125(2) . .
C46 N1 C49 C50 128.2(19) . .
C47 N1 C49 C50 -49(3) . .
C54 C49 C50 C51 1(3) . .
N1 C49 C50 C51 174(2) . .
C49 C50 C51 C52 0(4) . .
C50 C51 C52 C53 -2(5) . .
C51 C52 C53 C54 2(5) . .
C50 C49 C54 C53 0(3) . .
N1 C49 C54 C53 -173(2) . .
C52 C53 C54 C49 -2(4) . .
Zn3 O7 C15 O8 -6.4(15) . .
Zn3 O7 C15 C13 174.5(9) . .
O8 C15 C13 C14 6(2) . .
O7 C15 C13 C14 -175.2(12) . .
Zn3 C15 C13 C14 -157(3) . .
O8 C15 C13 C12 -176.5(14) . .
O7 C15 C13 C12 3(2) . .
Zn3 C15 C13 C12 21(5) . .
C14 C13 C12 C11 -1(3) . .
C15 C13 C12 C11 -179.2(16) . .
C12 C13 C14 C9 3(2) . .
C15 C13 C14 C9 -179.6(12) . .
C13 C12 C11 C10 0(3) . .
C12 C11 C10 C9 0(3) . .
C13 C14 C9 C10 -2.2(19) . .
C13 C14 C9 C16 176.1(13) . .
C11 C10 C9 C14 1(2) . .
C11 C10 C9 C16 -177.6(16) . .
C14 C9 C16 O5 0.4(18) . .
C10 C9 C16 O5 178.4(13) . .
C14 C9 C16 O6 -179.3(12) . .
C10 C9 C16 O6 -1.3(19) . .
O6 C16 O5 Zn1 -13(3) . 1_545
C9 C16 O5 Zn1 167.3(13) . 1_545
O5 C16 O6 Zn3 -7.3(18) . 1_545
C9 C16 O6 Zn3 172.4(8) . 1_545
