#------------------------------------------------------------------------------
#$Date: 2019-11-05 01:51:05 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234942.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_7234942
loop_
_publ_author_name
'Pan, Ying'
'Ding, Qiongjie'
'Xu, Hongjia'
'Shi, Chunyue'
'Singh, Amita'
'Kumar, Abhinav'
'Liu, Jianqiang'
_publ_section_title
;
 A new Zn(ii)-based 3D metal--organic framework with uncommon sev topology
 and its photocatalytic properties for the degradation of organic dyes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4578
_journal_paper_doi               10.1039/C9CE00759H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C22.86 H14.62 N0.6 O8.12 Zn2'
_chemical_formula_weight         558.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.3632(11)
_cell_length_b                   18.7393(4)
_cell_length_c                   17.7052(4)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.122
_cell_measurement_theta_min      2.106
_cell_volume                     13723.6(6)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             4495
_exptl_transmission_factor_max   0.357
_exptl_transmission_factor_min   0.026
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_coef       0.00029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16819
_refine_ls_number_restraints     1970
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0769P)²+65.4349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                13729
_reflns_number_total             16819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00759h2.cif
_cod_data_source_block           Zn
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_original_formula_sum        'C22.86 H14.62 N0.60 O8.12 Zn2'
_cod_database_code               7234942
_shelx_shelxl_version_number     2017/1
_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, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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 0.37794(2) 0.40165(4) 0.73133(5) 0.0203(2) Uani 1 1 d . . . . .
Zn2 Zn 0.32694(2) 0.48353(4) 0.82582(6) 0.0266(2) Uani 1 1 d . . . . .
Zn3 Zn 0.32314(2) 0.31326(4) 0.81348(5) 0.0221(2) Uani 1 1 d . . . . .
Zn4 Zn 0.38020(2) 0.39628(5) 0.91020(5) 0.0215(2) Uani 1 1 d . . . . .
O1 O 0.35303(10) 0.3974(2) 0.8235(4) 0.0161(8) Uani 1 1 d . . . . .
O2 O 0.2935(3) 0.4643(6) 0.7317(6) 0.039(3) Uani 0.568(6) 1 d D U P A 1
O3 O 0.3075(4) 0.3499(8) 0.7068(8) 0.030(3) Uani 0.568(6) 1 d D U P A 1
C1 C 0.2950(4) 0.4115(7) 0.6915(7) 0.029(2) Uani 0.568(6) 1 d D U P A 1
C2 C 0.2790(4) 0.4153(9) 0.6145(8) 0.033(3) Uani 0.568(6) 1 d D U P A 1
C3 C 0.2511(4) 0.4559(10) 0.6068(9) 0.038(3) Uani 0.568(6) 1 d D U P A 1
H3 H 0.243652 0.482723 0.647470 0.046 Uiso 0.568(6) 1 calc R U P A 1
C4 C 0.2342(4) 0.4569(10) 0.5395(9) 0.038(3) Uani 0.568(6) 1 d D U P A 1
H4 H 0.216564 0.487476 0.534905 0.045 Uiso 0.568(6) 1 calc R U P A 1
C5 C 0.2421(6) 0.4157(19) 0.4809(11) 0.032(2) Uani 0.568(6) 1 d D U P A 1
C6 C 0.2725(5) 0.3768(13) 0.4825(10) 0.037(3) Uani 0.568(6) 1 d D U P A 1
C7 C 0.2826(4) 0.3400(10) 0.4174(9) 0.046(3) Uani 0.568(6) 1 d D U P A 1
H7 H 0.268725 0.333061 0.376795 0.055 Uiso 0.568(6) 1 calc R U P A 1
C8 C 0.3135(4) 0.3151(12) 0.4157(10) 0.055(4) Uani 0.568(6) 1 d D U P A 1
H8 H 0.323534 0.306215 0.369605 0.067 Uiso 0.568(6) 1 calc R U P A 1
C9 C 0.3307(4) 0.3024(12) 0.4845(9) 0.055(4) Uani 0.568(6) 1 d D U P A 1
H9 H 0.348484 0.271987 0.486347 0.066 Uiso 0.568(6) 1 calc R U P A 1
C10 C 0.3200(4) 0.3366(9) 0.5462(8) 0.041(3) Uani 0.568(6) 1 d D U P A 1
H10 H 0.332568 0.333445 0.589544 0.049 Uiso 0.568(6) 1 calc R U P A 1
C11 C 0.2912(5) 0.3769(14) 0.5510(9) 0.034(3) Uani 0.568(6) 1 d D U P A 1
C12 C 0.2202(10) 0.4129(12) 0.4139(18) 0.028(2) Uani 0.568(6) 1 d D U P A 1
O4 O 0.2067(5) 0.4727(11) 0.4021(11) 0.029(3) Uani 0.568(6) 1 d D U P A 1
O5 O 0.2095(4) 0.3535(10) 0.3939(9) 0.030(3) Uani 0.568(6) 1 d D U P A 1
O2B O 0.3384(3) 0.3968(7) 0.6541(8) 0.032(3) Uani 0.432(6) 1 d D U P A 2
O3B O 0.2994(5) 0.3531(13) 0.7279(10) 0.037(4) Uani 0.432(6) 1 d D U P A 2
C1B C 0.3098(4) 0.3825(12) 0.6672(10) 0.031(3) Uani 0.432(6) 1 d D U P A 2
C2B C 0.2843(4) 0.3928(13) 0.6065(10) 0.033(3) Uani 0.432(6) 1 d D U P A 2
C3B C 0.2938(6) 0.380(2) 0.5330(11) 0.036(3) Uani 0.432(6) 1 d D U P A 2
H3B H 0.314961 0.365933 0.523100 0.043 Uiso 0.432(6) 1 calc R U P A 2
C4B C 0.2723(6) 0.3886(18) 0.4742(13) 0.036(3) Uani 0.432(6) 1 d D U P A 2
H4B H 0.279131 0.376030 0.425922 0.044 Uiso 0.432(6) 1 calc R U P A 2
C5B C 0.2422(7) 0.414(3) 0.4825(12) 0.032(3) Uani 0.432(6) 1 d D U P A 2
C6B C 0.2299(4) 0.4209(13) 0.5598(10) 0.037(3) Uani 0.432(6) 1 d D U P A 2
C7B C 0.1975(4) 0.4313(14) 0.5757(11) 0.048(4) Uani 0.432(6) 1 d D U P A 2
H7B H 0.182991 0.433721 0.535665 0.057 Uiso 0.432(6) 1 calc R U P A 2
C8B C 0.1860(5) 0.4380(15) 0.6471(11) 0.054(4) Uani 0.432(6) 1 d D U P A 2
H8B H 0.163995 0.445673 0.654191 0.065 Uiso 0.432(6) 1 calc R U P A 2
C9B C 0.2066(5) 0.4337(15) 0.7115(12) 0.056(4) Uani 0.432(6) 1 d D U P A 2
H9B H 0.198709 0.436356 0.760623 0.068 Uiso 0.432(6) 1 calc R U P A 2
C10B C 0.2392(5) 0.4252(14) 0.6957(11) 0.047(4) Uani 0.432(6) 1 d D U P A 2
H10B H 0.253633 0.427433 0.735868 0.056 Uiso 0.432(6) 1 calc R U P A 2
C11B C 0.2517(4) 0.4135(12) 0.6235(9) 0.034(3) Uani 0.432(6) 1 d D U P A 2
C12B C 0.2208(13) 0.4136(16) 0.415(2) 0.028(3) Uani 0.432(6) 1 d D U P A 2
O4B O 0.2128(6) 0.4731(15) 0.3873(15) 0.029(3) Uani 0.432(6) 1 d D U P A 2
O5B O 0.2164(6) 0.3599(14) 0.3746(12) 0.028(4) Uani 0.432(6) 1 d D U P A 2
O6 O 0.3428(4) 0.2525(9) 0.9040(10) 0.029(3) Uani 0.568(6) 1 d D U P A 1
O7 O 0.3816(5) 0.3125(11) 0.9681(10) 0.034(4) Uani 0.568(6) 1 d D U P A 1
C13 C 0.3588(7) 0.2654(16) 0.9609(15) 0.034(3) Uani 0.568(6) 1 d D U P A 1
C14 C 0.3560(4) 0.2092(16) 1.0225(16) 0.041(3) Uani 0.568(6) 1 d D U P A 1
C15 C 0.3835(4) 0.1687(10) 1.0352(11) 0.047(3) Uani 0.568(6) 1 d D U P A 1
H15 H 0.402738 0.177494 1.009555 0.056 Uiso 0.568(6) 1 calc R U P A 1
C16 C 0.3809(4) 0.1142(10) 1.0881(12) 0.048(3) Uani 0.568(6) 1 d D U P A 1
H16 H 0.399639 0.090377 1.102327 0.057 Uiso 0.568(6) 1 calc R U P A 1
C17 C 0.3532(4) 0.0941(12) 1.1196(13) 0.043(3) Uani 0.568(6) 1 d D U P A 1
C18 C 0.3234(4) 0.1360(10) 1.1082(13) 0.048(3) Uani 0.568(6) 1 d D U P A 1
C19 C 0.2933(4) 0.1219(10) 1.1406(12) 0.051(3) Uani 0.568(6) 1 d D U P A 1
H19 H 0.289720 0.078980 1.165592 0.061 Uiso 0.568(6) 1 calc R U P A 1
C20 C 0.2695(5) 0.1702(10) 1.1354(12) 0.057(4) Uani 0.568(6) 1 d D U P A 1
H20 H 0.250392 0.160573 1.161021 0.069 Uiso 0.568(6) 1 calc R U P A 1
C21 C 0.2712(5) 0.2344(10) 1.0946(12) 0.061(4) Uani 0.568(6) 1 d D U P A 1
H21 H 0.254497 0.267587 1.094775 0.074 Uiso 0.568(6) 1 calc R U P A 1
C22 C 0.2989(4) 0.2446(10) 1.0547(12) 0.056(3) Uani 0.568(6) 1 d D U P A 1
H22 H 0.299920 0.282876 1.021372 0.067 Uiso 0.568(6) 1 calc R U P A 1
C23 C 0.3261(4) 0.1999(10) 1.0617(12) 0.050(3) Uani 0.568(6) 1 d D U P A 1
C24 C 0.3548(5) 0.0390(9) 1.1818(9) 0.033(3) Uani 0.568(6) 1 d D U P A 1
O8 O 0.3659(3) -0.0198(6) 1.1588(6) 0.031(2) Uani 0.568(6) 1 d D U P A 1
O9 O 0.3433(3) 0.0526(6) 1.2452(7) 0.038(3) Uani 0.568(6) 1 d D U P A 1
O6B O 0.3374(6) 0.2682(12) 0.9166(13) 0.033(4) Uani 0.445(8) 1 d D U P A 2
O7B O 0.3748(6) 0.3198(13) 0.9854(13) 0.030(4) Uani 0.445(8) 1 d D U P A 2
C13B C 0.3574(9) 0.2644(19) 0.9679(19) 0.034(3) Uani 0.445(8) 1 d D U P A 2
C14B C 0.3520(5) 0.208(2) 1.029(2) 0.039(3) Uani 0.445(8) 1 d D U P A 2
C15B C 0.3781(5) 0.1932(11) 1.0748(13) 0.039(3) Uani 0.445(8) 1 d D U P A 2
H15B H 0.397005 0.219702 1.069993 0.047 Uiso 0.445(8) 1 calc R U P A 2
C16B C 0.3765(5) 0.1391(11) 1.1283(13) 0.039(3) Uani 0.445(8) 1 d D U P A 2
H16B H 0.393822 0.131602 1.160761 0.047 Uiso 0.445(8) 1 calc R U P A 2
C17B C 0.3502(5) 0.0975(15) 1.1336(16) 0.042(3) Uani 0.445(8) 1 d D U P A 2
C18B C 0.3199(5) 0.1193(13) 1.0969(15) 0.046(3) Uani 0.445(8) 1 d D U P A 2
C19B C 0.2905(5) 0.0839(13) 1.1064(14) 0.052(4) Uani 0.445(8) 1 d D U P A 2
H19B H 0.289294 0.046480 1.140727 0.062 Uiso 0.445(8) 1 calc R U P A 2
C20B C 0.2640(5) 0.1022(11) 1.0677(14) 0.052(4) Uani 0.445(8) 1 d D U P A 2
H20B H 0.245581 0.073938 1.071281 0.063 Uiso 0.445(8) 1 calc R U P A 2
C21B C 0.2635(5) 0.1640(12) 1.0214(14) 0.053(4) Uani 0.445(8) 1 d D U P A 2
H21B H 0.244318 0.180628 1.000539 0.064 Uiso 0.445(8) 1 calc R U P A 2
C22B C 0.2918(5) 0.1978(12) 1.0085(14) 0.051(4) Uani 0.445(8) 1 d D U P A 2
H22B H 0.291883 0.236767 0.976072 0.061 Uiso 0.445(8) 1 calc R U P A 2
C23B C 0.3211(4) 0.1770(13) 1.0417(14) 0.046(3) Uani 0.445(8) 1 d D U P A 2
C24B C 0.3491(5) 0.0436(14) 1.1959(15) 0.035(3) Uani 0.445(8) 1 d D U P A 2
O8B O 0.3740(3) 0.0089(8) 1.2036(9) 0.038(3) Uani 0.445(8) 1 d D U P A 2
O9B O 0.3250(4) 0.0398(8) 1.2406(9) 0.041(3) Uani 0.445(8) 1 d D U P A 2
O10 O 0.3715(2) 0.4744(4) 0.9816(4) 0.0457(18) Uani 1 1 d D U . . .
O11 O 0.34928(16) 0.5527(3) 0.9014(3) 0.0319(14) Uani 1 1 d D U . . .
C25 C 0.3629(2) 0.5356(4) 0.9632(5) 0.0316(19) Uani 1 1 d D U . . .
C26 C 0.3667(2) 0.5939(5) 1.0211(5) 0.0325(19) Uani 1 1 d D U . . .
C27 C 0.3401(2) 0.6187(5) 1.0590(6) 0.037(2) Uani 1 1 d D U . . .
H27 H 0.319689 0.601759 1.046069 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3432(2) 0.6687(5) 1.1164(6) 0.043(2) Uani 1 1 d D U . . .
H28 H 0.325058 0.681188 1.144494 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3720(2) 0.6996(5) 1.1327(5) 0.0342(19) Uani 1 1 d D U . . .
C30 C 0.4008(2) 0.6772(6) 1.0940(7) 0.051(2) Uani 1 1 d D U . . .
C31 C 0.4311(3) 0.7068(7) 1.1089(8) 0.070(3) Uani 1 1 d D U . . .
H31 H 0.433345 0.742072 1.145530 0.084 Uiso 1 1 calc R U . . .
C32 C 0.4568(3) 0.6844(8) 1.0704(10) 0.090(4) Uani 1 1 d D U . . .
H32 H 0.476625 0.706487 1.079367 0.108 Uiso 1 1 calc R U . . .
C33 C 0.4555(3) 0.6288(9) 1.0167(10) 0.095(4) Uani 1 1 d D U . . .
H33 H 0.474225 0.611707 0.993710 0.114 Uiso 1 1 calc R U . . .
C34 C 0.4259(3) 0.6008(8) 0.9996(9) 0.084(4) Uani 1 1 d D U . . .
H34 H 0.424283 0.566788 0.961446 0.101 Uiso 1 1 calc R U . . .
C35 C 0.3975(2) 0.6222(6) 1.0384(7) 0.053(3) Uani 1 1 d D U . . .
C36 C 0.3723(2) 0.7577(4) 1.1918(5) 0.035(2) Uani 1 1 d D U . . .
O12 O 0.35669(17) 0.7494(3) 1.2503(4) 0.0415(16) Uani 1 1 d D U . . .
O13 O 0.38865(17) 0.8126(3) 1.1774(4) 0.0388(16) Uani 1 1 d D U . . .
O14 O 0.4269(5) 0.4086(9) 0.8849(8) 0.037(3) Uani 0.5 1 d D U P A -1
O15 O 0.4228(7) 0.4319(16) 0.7587(11) 0.029(3) Uani 0.5 1 d D U P A -1
C37 C 0.4383(4) 0.4231(10) 0.8222(10) 0.033(4) Uani 0.5 1 d D U P A -1
C38 C 0.4736(3) 0.4443(9) 0.8255(10) 0.034(3) Uani 0.5 1 d D U P A -1
C39 C 0.4830(6) 0.4910(15) 0.8816(13) 0.034(5) Uani 0.5 1 d D U P A -1
H39 H 0.469259 0.501218 0.921690 0.040 Uiso 0.5 1 calc R U P A -1
C40 C 0.5137(6) 0.5231(16) 0.8776(14) 0.038(5) Uani 0.5 1 d D U P A -1
H40 H 0.519868 0.555052 0.915094 0.046 Uiso 0.5 1 calc R U P A -1
C41 C 0.5344(3) 0.5087(9) 0.8209(10) 0.035(3) Uani 0.5 1 d D U P A -1
C42 C 0.5258(4) 0.4591(11) 0.7612(10) 0.046(4) Uani 0.5 1 d D U P A -1
C43 C 0.5449(5) 0.4460(12) 0.6973(11) 0.058(5) Uani 0.5 1 d D U P A -1
H43 H 0.565335 0.466344 0.695122 0.070 Uiso 0.5 1 calc R U P A -1
C44 C 0.5352(5) 0.4060(14) 0.6396(14) 0.073(5) Uani 0.5 1 d D U P A -1
H44 H 0.548405 0.401479 0.597285 0.088 Uiso 0.5 1 calc R U P A -1
C45 C 0.5050(5) 0.3700(13) 0.6416(13) 0.066(5) Uani 0.5 1 d D U P A -1
H45 H 0.498070 0.341776 0.601577 0.080 Uiso 0.5 1 calc R U P A -1
C46 C 0.4866(5) 0.3786(11) 0.7043(12) 0.057(4) Uani 0.5 1 d D U P A -1
H46 H 0.468925 0.348483 0.711019 0.068 Uiso 0.5 1 calc R U P A -1
C47 C 0.4928(4) 0.4310(9) 0.7602(10) 0.040(3) Uani 0.5 1 d D U P A -1
C48 C 0.5652(4) 0.5490(10) 0.8213(10) 0.029(3) Uani 0.5 1 d D U P A -1
O16 O 0.5756(5) 0.5611(9) 0.8869(8) 0.037(3) Uani 0.5 1 d D U P A -1
O17 O 0.5769(7) 0.5805(16) 0.7650(11) 0.029(3) Uani 0.5 1 d D U P A -1
O18 O 0.29171(19) 0.2249(4) 0.8038(5) 0.059(2) Uani 0.555(8) 1 d D U P A 1
C49 C 0.2737(5) 0.2121(12) 0.8584(12) 0.069(4) Uani 0.555(8) 1 d D U P A 1
H49 H 0.272189 0.243373 0.899033 0.083 Uiso 0.555(8) 1 calc R U P A 1
N1 N 0.2567(5) 0.1514(11) 0.8560(12) 0.081(4) Uani 0.555(8) 1 d D U P A 1
C50 C 0.2604(7) 0.0885(12) 0.8153(17) 0.082(5) Uani 0.555(8) 1 d D U P A 1
H50A H 0.243384 0.055986 0.828222 0.099 Uiso 0.555(8) 1 calc R U P A 1
H50B H 0.259565 0.098814 0.762220 0.099 Uiso 0.555(8) 1 calc R U P A 1
H50C H 0.280931 0.067359 0.827336 0.099 Uiso 0.555(8) 1 calc R U P A 1
C51 C 0.2374(7) 0.1353(16) 0.9242(15) 0.089(5) Uani 0.555(8) 1 d D U P A 1
H51A H 0.226130 0.091063 0.917178 0.134 Uiso 0.555(8) 1 calc R U P A 1
H51B H 0.251511 0.131540 0.967065 0.134 Uiso 0.555(8) 1 calc R U P A 1
H51C H 0.222080 0.172961 0.932563 0.134 Uiso 0.555(8) 1 calc R U P A 1
O18B O 0.29171(19) 0.2249(4) 0.8038(5) 0.059(2) Uani 0.445(8) 1 d D U P A 2
C49B C 0.2652(6) 0.2198(15) 0.8360(17) 0.070(4) Uani 0.445(8) 1 d D U P A 2
H49B H 0.257719 0.258155 0.864356 0.084 Uiso 0.445(8) 1 calc R U P A 2
N1B N 0.2468(6) 0.1610(14) 0.8313(16) 0.076(4) Uani 0.445(8) 1 d D U P A 2
C50B C 0.2481(10) 0.1088(17) 0.7810(19) 0.085(5) Uani 0.445(8) 1 d D U P A 2
H50D H 0.231800 0.073896 0.792374 0.102 Uiso 0.445(8) 1 calc R U P A 2
H50E H 0.244352 0.127877 0.731419 0.102 Uiso 0.445(8) 1 calc R U P A 2
H50F H 0.269018 0.086737 0.782637 0.102 Uiso 0.445(8) 1 calc R U P A 2
C51B C 0.2222(9) 0.1441(19) 0.888(2) 0.089(5) Uani 0.445(8) 1 d D U P A 2
H51D H 0.221266 0.181862 0.924691 0.134 Uiso 0.445(8) 1 calc R U P A 2
H51E H 0.201582 0.139158 0.864009 0.134 Uiso 0.445(8) 1 calc R U P A 2
H51F H 0.227799 0.100215 0.912890 0.134 Uiso 0.445(8) 1 calc R U P A 2
O19 O 0.1900(10) 0.411(2) 0.797(2) 0.062(6) Uani 0.190(11) 1 d D U P B 3
C52 C 0.2113(11) 0.381(3) 0.759(2) 0.056(5) Uani 0.190(11) 1 d D U P B 3
H52 H 0.232422 0.378311 0.777255 0.067 Uiso 0.190(11) 1 calc R U P B 3
N2 N 0.2037(9) 0.352(2) 0.693(2) 0.057(5) Uani 0.190(11) 1 d D U P B 3
C53 C 0.1759(10) 0.362(3) 0.652(3) 0.057(7) Uani 0.190(11) 1 d D U P B 3
H53A H 0.159714 0.391605 0.671125 0.069 Uiso 0.190(11) 1 calc R U P B 3
H53B H 0.173134 0.339178 0.606200 0.069 Uiso 0.190(11) 1 calc R U P B 3
C54 C 0.2242(12) 0.294(3) 0.666(3) 0.057(9) Uani 0.190(11) 1 d D U P B 3
H54A H 0.210995 0.254043 0.652113 0.086 Uiso 0.190(11) 1 calc R U P B 3
H54B H 0.239043 0.280464 0.704687 0.086 Uiso 0.190(11) 1 calc R U P B 3
H54C H 0.236135 0.309836 0.622060 0.086 Uiso 0.190(11) 1 calc R U P B 3
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
O1 Zn1 O13 119.6(2) . 5_544
O1 Zn1 O15 107.6(7) . .
O13 Zn1 O15 98.6(10) 5_544 .
O1 Zn1 O8 115.9(4) . 5_554
O13 Zn1 O8 111.4(4) 5_544 5_554
O15 Zn1 O8 100.2(7) . 5_554
O1 Zn1 O8B 101.5(5) . 5_554
O13 Zn1 O8B 136.2(5) 5_544 5_554
O15 Zn1 O8B 81.7(9) . 5_554
O8 Zn1 O8B 28.7(5) 5_554 5_554
O1 Zn1 O2B 97.5(4) . .
O13 Zn1 O2B 80.0(4) 5_544 .
O8B Zn1 O2B 80.2(6) 5_554 .
O1 Zn1 Zn2 37.01(13) . .
O13 Zn1 Zn2 146.42(19) 5_544 .
O15 Zn1 Zn2 111.1(9) . .
O8 Zn1 Zn2 79.3(3) 5_554 .
O8B Zn1 Zn2 66.1(4) 5_554 .
O2B Zn1 Zn2 81.1(4) . .
O9B Zn2 O1 118.9(5) 5_554 .
O1 Zn2 O4 108.9(6) . 3
O1 Zn2 O4B 113.0(8) . 3
O4 Zn2 O4B 10.6(11) 3 3
O1 Zn2 O9 109.2(4) . 5_554
O4 Zn2 O9 141.9(7) 3 5_554
O9B Zn2 O11 100.9(6) 5_554 .
O1 Zn2 O11 106.6(2) . .
O4 Zn2 O11 86.3(6) 3 .
O4B Zn2 O11 94.4(8) 3 .
O9 Zn2 O11 84.7(4) 5_554 .
O1 Zn2 O2 101.4(3) . .
O4 Zn2 O2 93.4(6) 3 .
O9 Zn2 O2 77.4(5) 5_554 .
O11 Zn2 O2 150.5(3) . .
O9B Zn2 Zn1 82.6(5) 5_554 .
O1 Zn2 Zn1 36.78(17) . .
O4 Zn2 Zn1 143.9(6) 3 .
O4B Zn2 Zn1 144.3(8) 3 .
O9 Zn2 Zn1 73.2(4) 5_554 .
O11 Zn2 Zn1 110.71(19) . .
O2 Zn2 Zn1 86.4(3) . .
O9B Zn2 Zn4 136.2(5) 5_554 .
O1 Zn2 Zn4 35.23(17) . .
O4 Zn2 Zn4 96.7(5) 3 .
O4B Zn2 Zn4 105.7(7) 3 .
O9 Zn2 Zn4 115.6(4) 5_554 .
O11 Zn2 Zn4 72.86(18) . .
O2 Zn2 Zn4 136.2(3) . .
Zn1 Zn2 Zn4 61.25(3) . .
O3B Zn3 O1 94.5(7) . .
O3B Zn3 O6B 166.1(9) . .
O1 Zn3 O6B 93.8(7) . .
O1 Zn3 O5 93.1(6) . 3
O1 Zn3 O3 90.7(5) . .
O5 Zn3 O3 107.0(6) 3 .
O3B Zn3 O18B 85.8(7) . .
O1 Zn3 O18B 179.6(3) . .
O6B Zn3 O18B 85.9(7) . .
O1 Zn3 O18 179.6(3) . .
O5 Zn3 O18 86.6(6) 3 .
O3 Zn3 O18 89.6(5) . .
O1 Zn3 O6 96.7(6) . .
O5 Zn3 O6 85.8(6) 3 .
O3 Zn3 O6 164.8(6) . .
O18 Zn3 O6 83.0(6) . .
O1 Zn3 O12 94.9(2) . 5_544
O5 Zn3 O12 165.5(5) 3 5_544
O3 Zn3 O12 85.0(4) . 5_544
O18 Zn3 O12 85.3(3) . 5_544
O6 Zn3 O12 81.2(5) . 5_544
O1 Zn3 O5B 96.0(7) . 3
O5 Zn3 O5B 12.4(7) 3 3
O3 Zn3 O5B 94.9(7) . 3
O18 Zn3 O5B 83.7(8) . 3
O6 Zn3 O5B 97.4(7) . 3
O12 Zn3 O5B 169.1(7) 5_544 3
O7 Zn4 O1 117.8(7) . .
O7 Zn4 O10 106.1(6) . .
O1 Zn4 O10 113.8(3) . .
O1 Zn4 O7B 119.1(7) . .
O10 Zn4 O7B 95.0(7) . .
O7 Zn4 O14 100.9(7) . .
O1 Zn4 O14 112.9(5) . .
O10 Zn4 O14 103.6(5) . .
O7 Zn4 Zn2 136.1(6) . .
O1 Zn4 Zn2 36.09(14) . .
O10 Zn4 Zn2 77.8(2) . .
O7B Zn4 Zn2 128.6(7) . .
O14 Zn4 Zn2 121.0(4) . .
Zn4 O1 Zn1 111.5(2) . .
Zn4 O1 Zn2 108.7(3) . .
Zn1 O1 Zn2 106.2(3) . .
Zn4 O1 Zn3 115.2(3) . .
Zn1 O1 Zn3 106.6(3) . .
Zn2 O1 Zn3 108.2(2) . .
C1 O2 Zn2 123.0(9) . .
C1 O3 Zn3 126.9(11) . .
O2 C1 O3 128.4(13) . .
O2 C1 C2 117.6(12) . .
O3 C1 C2 113.9(12) . .
C3 C2 C11 119.5(12) . .
C3 C2 C1 118.5(12) . .
C11 C2 C1 122.0(12) . .
C4 C3 C2 120.8(14) . .
C5 C4 C3 122.6(15) . .
C4 C5 C6 119.2(14) . .
C4 C5 C12 119.3(18) . .
C6 C5 C12 121.5(18) . .
C7 C6 C11 122.0(14) . .
C7 C6 C5 119.3(14) . .
C11 C6 C5 118.7(14) . .
C8 C7 C6 117.8(15) . .
C7 C8 C9 120.4(15) . .
C10 C9 C8 116.7(14) . .
C9 C10 C11 125.7(14) . .
C10 C11 C2 127.9(14) . .
C10 C11 C6 113.7(13) . .
C2 C11 C6 118.4(13) . .
O5 C12 O4 126(2) . .
O5 C12 C5 118.2(19) . .
O4 C12 C5 111.6(16) . .
C12 O4 Zn2 121.4(15) . 3_554
C12 O5 Zn3 137.7(14) . 3_554
C1B O2B Zn1 128.6(12) . .
C1B O3B Zn3 130.1(16) . .
O2B C1B O3B 124.9(17) . .
O2B C1B C2B 120.4(15) . .
O3B C1B C2B 114.4(16) . .
C3B C2B C11B 120.9(15) . .
C3B C2B C1B 116.5(16) . .
C11B C2B C1B 122.6(15) . .
C4B C3B C2B 120.5(19) . .
C5B C4B C3B 124(2) . .
C4B C5B C6B 117.2(17) . .
C4B C5B C12B 118(2) . .
C6B C5B C12B 123(3) . .
C7B C6B C11B 117.2(15) . .
C7B C6B C5B 122.7(16) . .
C11B C6B C5B 120.0(15) . .
C8B C7B C6B 122.9(18) . .
C7B C8B C9B 122.0(19) . .
C10B C9B C8B 115.2(18) . .
C9B C10B C11B 124.3(18) . .
C10B C11B C2B 125.7(15) . .
C10B C11B C6B 117.7(15) . .
C2B C11B C6B 116.6(14) . .
O5B C12B O4B 117(2) . .
O5B C12B C5B 123(2) . .
O4B C12B C5B 118(2) . .
C13 O6 Zn3 135.8(16) . .
C13 O7 Zn4 119.6(16) . .
O6 C13 O7 127.3(16) . .
O6 C13 C14 114.2(17) . .
O7 C13 C14 117.2(16) . .
C15 C14 C23 124.4(14) . .
C15 C14 C13 115.6(17) . .
C23 C14 C13 120.0(17) . .
C14 C15 C16 116.5(15) . .
C17 C16 C15 124.1(15) . .
C16 C17 C18 120.7(13) . .
C16 C17 C24 117.7(14) . .
C18 C17 C24 120.0(14) . .
C19 C18 C23 117.1(13) . .
C19 C18 C17 126.0(13) . .
C23 C18 C17 116.8(13) . .
C20 C19 C18 119.9(15) . .
C19 C20 C21 125.3(17) . .
C22 C21 C20 115.5(16) . .
C21 C22 C23 123.0(15) . .
C22 C23 C14 125.2(14) . .
C22 C23 C18 118.4(14) . .
C14 C23 C18 116.2(13) . .
O9 C24 O8 127.5(14) . .
O9 C24 C17 120.0(15) . .
O8 C24 C17 112.2(14) . .
C24 O8 Zn1 121.5(10) . 5_545
C24 O9 Zn2 128.8(11) . 5_545
C13B O6B Zn3 148.7(19) . .
C13B O7B Zn4 118.8(16) . .
O6B C13B O7B 120(2) . .
O6B C13B C14B 117.6(19) . .
O7B C13B C14B 118(2) . .
C15B C14B C23B 121.2(16) . .
C15B C14B C13B 116.5(17) . .
C23B C14B C13B 122.1(17) . .
C14B C15B C16B 121.0(17) . .
C17B C16B C15B 120.7(17) . .
C16B C17B C18B 119.9(16) . .
C16B C17B C24B 117.9(18) . .
C18B C17B C24B 119.3(16) . .
C19B C18B C23B 117.6(15) . .
C19B C18B C17B 123.9(16) . .
C23B C18B C17B 118.3(15) . .
C20B C19B C18B 122.1(18) . .
C19B C20B C21B 121.1(19) . .
C22B C21B C20B 117.9(18) . .
C21B C22B C23B 123.3(17) . .
C22B C23B C14B 126.3(16) . .
C22B C23B C18B 117.2(15) . .
C14B C23B C18B 116.5(15) . .
O8B C24B O9B 124.0(17) . .
O8B C24B C17B 114.5(16) . .
O9B C24B C17B 121.1(16) . .
C25 O10 Zn4 124.7(6) . .
C25 O11 Zn2 126.4(5) . .
O10 C25 O11 125.8(8) . .
O10 C25 C26 117.4(8) . .
O11 C25 C26 116.6(7) . .
C27 C26 C35 119.4(7) . .
C27 C26 C25 119.7(8) . .
C35 C26 C25 120.9(8) . .
C26 C27 C28 120.8(9) . .
C29 C28 C27 121.7(9) . .
C28 C29 C30 120.1(8) . .
C28 C29 C36 117.6(7) . .
C30 C29 C36 122.3(8) . .
C31 C30 C35 120.2(9) . .
C31 C30 C29 122.6(9) . .
C35 C30 C29 117.2(8) . .
C32 C31 C30 119.7(10) . .
C31 C32 C33 123.2(12) . .
C34 C33 C32 117.8(12) . .
C33 C34 C35 121.7(11) . .
C26 C35 C34 122.3(9) . .
C26 C35 C30 120.5(8) . .
C34 C35 C30 117.2(9) . .
O12 C36 O13 123.8(7) . .
O12 C36 C29 119.2(8) . .
O13 C36 C29 117.0(8) . .
C36 O12 Zn3 135.0(6) . 5
C36 O13 Zn1 118.2(6) . 5
C37 O14 Zn4 126.6(14) . .
C37 O15 Zn1 129.1(16) . .
O14 C37 O15 127.8(18) . .
O14 C37 C38 113.0(16) . .
O15 C37 C38 118.4(17) . .
C39 C38 C47 122.4(14) . .
C39 C38 C37 117.9(15) . .
C47 C38 C37 117.4(13) . .
C38 C39 C40 119(2) . .
C41 C40 C39 122(2) . .
C40 C41 C42 121.0(14) . .
C40 C41 C48 116.1(16) . .
C42 C41 C48 122.8(13) . .
C43 C42 C41 124.2(13) . .
C43 C42 C47 116.9(13) . .
C41 C42 C47 117.9(12) . .
C44 C43 C42 123.5(16) . .
C43 C44 C45 120.8(18) . .
C46 C45 C44 117.4(17) . .
C45 C46 C47 123.4(16) . .
C46 C47 C38 125.8(13) . .
C46 C47 C42 115.3(13) . .
C38 C47 C42 116.7(12) . .
O17 C48 O16 120.9(17) . .
O17 C48 C41 124.7(18) . .
O16 C48 C41 113.1(15) . .
C49 O18 Zn3 117.1(11) . .
O18 C49 N1 117.0(19) . .
C49 N1 C50 132.7(19) . .
C49 N1 C51 115.6(18) . .
C50 N1 C51 108.1(18) . .
C49B O18B Zn3 124.6(14) . .
O18B C49B N1B 122(2) . .
C50B N1B C49B 129(2) . .
C50B N1B C51B 109(2) . .
C49B N1B C51B 122(2) . .
O19 C52 N2 119(4) . .
C52 N2 C53 127(3) . .
C52 N2 C54 117(3) . .
C53 N2 C54 115(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.932(6) .
Zn1 O13 1.973(6) 5_544
Zn1 O15 2.00(2) .
Zn1 O8 2.016(9) 5_554
Zn1 O8B 2.075(14) 5_554
Zn1 O2B 2.133(13) .
Zn1 Zn2 3.0988(13) .
Zn2 O9B 1.843(15) 5_554
Zn2 O1 1.943(4) .
Zn2 O4 1.95(2) 3
Zn2 O4B 1.98(3) 3
Zn2 O9 2.042(13) 5_554
Zn2 O11 2.080(6) .
Zn2 O2 2.195(11) .
Zn2 Zn4 3.1238(14) .
Zn3 O3B 1.955(19) .
Zn3 O1 2.011(4) .
Zn3 O6B 2.10(2) .
Zn3 O5 2.100(18) 3
Zn3 O3 2.111(14) .
Zn3 O18B 2.112(6) .
Zn3 O18 2.112(6) .
Zn3 O6 2.129(17) .
Zn3 O12 2.147(7) 5_544
Zn3 O5B 2.15(2) 3
Zn4 O7 1.88(2) .
Zn4 O1 1.902(6) .
Zn4 O10 1.967(6) .
Zn4 O7B 1.97(2) .
Zn4 O14 1.996(19) .
O2 C1 1.220(14) .
O3 C1 1.293(15) .
C1 C2 1.518(15) .
C2 C3 1.389(17) .
C2 C11 1.427(17) .
C3 C4 1.381(16) .
C4 C5 1.335(19) .
C5 C6 1.454(18) .
C5 C12 1.492(15) .
C6 C7 1.407(18) .
C6 C11 1.439(17) .
C7 C8 1.362(18) .
C8 C9 1.429(18) .
C9 C10 1.342(18) .
C10 C11 1.413(18) .
C12 O5 1.250(17) .
C12 O4 1.270(16) .
O2B C1B 1.235(16) .
O3B C1B 1.283(17) .
C1B C2B 1.519(17) .
C2B C3B 1.380(19) .
C2B C11B 1.434(18) .
C3B C4B 1.379(19) .
C4B C5B 1.34(2) .
C5B C6B 1.47(2) .
C5B C12B 1.488(16) .
C6B C7B 1.381(19) .
C6B C11B 1.452(17) .
C7B C8B 1.36(2) .
C8B C9B 1.43(2) .
C9B C10B 1.38(2) .
C10B C11B 1.398(19) .
C12B O5B 1.247(18) .
C12B O4B 1.261(18) .
O6 C13 1.228(16) .
O7 C13 1.295(16) .
C13 C14 1.521(15) .
C14 C15 1.386(18) .
C14 C23 1.428(18) .
C15 C16 1.391(16) .
C16 C17 1.326(18) .
C17 C18 1.477(17) .
C17 C24 1.510(15) .
C18 C19 1.397(18) .
C18 C23 1.457(16) .
C19 C20 1.340(18) .
C20 C21 1.405(18) .
C21 C22 1.359(19) .
C22 C23 1.409(18) .
C24 O9 1.246(16) .
C24 O8 1.260(16) .
O6B C13B 1.230(18) .
O7B C13B 1.301(18) .
C13B C14B 1.518(17) .
C14B C15B 1.385(19) .
C14B C23B 1.427(18) .
C15B C16B 1.390(17) .
C16B C17B 1.34(2) .
C17B C18B 1.470(18) .
C17B C24B 1.497(17) .
C18B C19B 1.395(19) .
C18B C23B 1.458(17) .
C19B C20B 1.34(2) .
C20B C21B 1.419(19) .
C21B C22B 1.35(2) .
C22B C23B 1.400(19) .
C24B O8B 1.225(18) .
C24B O9B 1.275(17) .
O10 C25 1.244(10) .
O11 C25 1.272(10) .
C25 C26 1.507(10) .
C26 C27 1.370(11) .
C26 C35 1.412(12) .
C27 C28 1.389(11) .
C28 C29 1.355(12) .
C29 C30 1.440(12) .
C29 C36 1.508(10) .
C30 C31 1.396(13) .
C30 C35 1.432(11) .
C31 C32 1.331(14) .
C32 C33 1.413(15) .
C33 C34 1.368(15) .
C34 C35 1.419(14) .
C36 O12 1.230(10) .
C36 O13 1.259(10) .
O14 C37 1.237(17) .
O15 C37 1.306(18) .
C37 C38 1.513(16) .
C38 C39 1.380(19) .
C38 C47 1.426(17) .
C39 C40 1.405(14) .
C40 C41 1.35(2) .
C41 C42 1.452(17) .
C41 C48 1.480(15) .
C42 C43 1.401(18) .
C42 C47 1.461(16) .
C43 C44 1.328(19) .
C44 C45 1.42(2) .
C45 C46 1.355(19) .
C46 C47 1.419(17) .
C48 O17 1.256(19) .
C48 O16 1.259(17) .
O18 C49 1.243(19) .
C49 N1 1.339(18) .
N1 C50 1.390(18) .
N1 C51 1.478(18) .
O18B C49B 1.24(2) .
C49B N1B 1.34(2) .
N1B C50B 1.32(2) .
N1B C51B 1.46(2) .
O19 C52 1.24(3) .
C52 N2 1.33(3) .
N2 C53 1.37(3) .
N2 C54 1.46(3) .
