#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:45:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236171.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_7236171
loop_
_publ_author_name
'Xu, Yu-Ci'
'Chen, Yu'
'Qiu, Hai-Jiang'
'Zeng, Xiao-Shan'
'Xu, Hui-Ling'
'Li, Jie'
'Zeng, Yong-Fei'
'Xiao, Dong-Rong'
_publ_section_title
;
 Metal nuclearity affects network connectivity: a series of highly
 connected metal--organic frameworks based on polynuclear metal clusters
 as secondary building units
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8182
_journal_paper_doi               10.1039/C6CE01287F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 N4 O18 Zn3, C10 H10 N2, H2 O'
_chemical_formula_sum            'C42 H24 N6 O19 Zn3'
_chemical_formula_weight         1112.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.980(3)
_cell_angle_beta                 99.703(3)
_cell_angle_gamma                95.828(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6379(4)
_cell_length_b                   10.2081(3)
_cell_length_c                   12.1115(5)
_cell_measurement_reflns_used    12953
_cell_measurement_temperature    290.88(19)
_cell_measurement_theta_max      71.3620
_cell_measurement_theta_min      4.7800
_cell_volume                     1062.79(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.88(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -19.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   21.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -122.0000    9.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  110.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  110.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  110.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00  146.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   91.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00  116.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00  146.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   98.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00  135.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   91.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   55.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -178.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 32 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   70.00  178.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
 36 omega   70.00  178.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   70.00  178.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   70.00  178.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  123.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000    1.4900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0235893000
_diffrn_orient_matrix_UB_12      -0.0654746000
_diffrn_orient_matrix_UB_13      0.0919216000
_diffrn_orient_matrix_UB_21      0.0523575000
_diffrn_orient_matrix_UB_22      0.1507786000
_diffrn_orient_matrix_UB_23      0.1073954000
_diffrn_orient_matrix_UB_31      -0.1546772000
_diffrn_orient_matrix_UB_32      0.0282162000
_diffrn_orient_matrix_UB_33      -0.0120650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.550
_diffrn_reflns_theta_min         4.736
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0467
_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)+(0.0856P)²+2.0570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3883
_reflns_number_total             4106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01287f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1062.78(8)
_cod_database_code               7236171
_chemical_oxdiff_formula         'C1 H1 N1 O1 Zn1'
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C22, C26, C25, N4, C24, N3, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O9)=1-FVAR(1)
 Sof(O10)=FVAR(1)
 Fixed Sof: C23(0.5) H23(0.5) C22(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5)
 N4(0.5) H4(0.5) C24(0.5) H24(0.5) N3(0.5) H3a(0.5) C17(0.5) H17(0.5) C18(0.5)
 H18(0.5) C19(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) O1W(0.5) H1Wa(0.5)
 H1Wb(0.5)
4.a Riding coordinates:
 O1W(H1Wa,H1Wb)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C23(H23), C26(H26),
 C25(H25), N4(H4), C24(H24), N3(H3a), C17(H17), C18(H18), C20(H20), C21(H21)
4.c Fitted hexagon refined as free rotating group:
 C23(C22,C26,C25,N4,C24), N3(C17,C18,C19,C20,C21)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7704(3) 0.6809(3) 1.0790(3) 0.0221(6) Uani 1 1 d . . . . .
C2 C 0.6132(3) 0.6718(3) 1.0321(3) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.5588(3) 0.6064(4) 0.9055(3) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.6190 0.5707 0.8527 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4158(3) 0.5947(3) 0.8586(3) 0.0223(6) Uani 1 1 d . . . . .
C5 C 0.3219(3) 0.6443(3) 0.9356(3) 0.0203(6) Uani 1 1 d . . . . .
H5 H 0.2254 0.6366 0.9029 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3763(3) 0.7054(3) 1.0621(3) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.5216(3) 0.7198(3) 1.1101(3) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.5573 0.7619 1.1949 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2785(3) 0.7551(3) 1.1485(3) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.2018(4) 0.4697(4) 0.5488(3) 0.0245(7) Uani 1 1 d . . . . .
C10 C 0.1649(4) 0.5467(3) 0.4798(3) 0.0245(7) Uani 1 1 d . . . . .
H10 H 0.1799 0.6473 0.5171 0.029 Uiso 1 1 calc R . . . .
C11 C 0.1052(3) 0.4729(3) 0.3543(3) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.0813(4) 0.3220(3) 0.2990(3) 0.0252(7) Uani 1 1 d . . . . .
H12 H 0.0437 0.2724 0.2147 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1139(4) 0.2457(3) 0.3705(3) 0.0255(7) Uani 1 1 d . . . . .
C14 C 0.1745(4) 0.3192(4) 0.4964(3) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.1963 0.2685 0.5443 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0624(3) 0.5569(3) 0.2793(3) 0.0214(6) Uani 1 1 d . . . . .
C16 C 0.0837(4) 0.0827(4) 0.3116(3) 0.0305(7) Uani 1 1 d . . . . .
N1 N 0.2576(3) 0.5523(3) 0.6788(3) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.3631(3) 0.5163(3) 0.7266(3) 0.0303(6) Uani 1 1 d . . . . .
O1 O 0.8279(3) 0.7672(3) 1.1890(2) 0.0325(6) Uani 1 1 d . . . . .
O2 O 0.8323(2) 0.6024(3) 1.0041(2) 0.0286(5) Uani 1 1 d . . . . .
O3 O 0.3300(3) 0.8347(4) 1.2578(3) 0.0479(8) Uani 1 1 d . . . . .
O4 O 0.1425(2) 0.7150(2) 1.1037(2) 0.0228(5) Uani 1 1 d . . . . .
O5 O 0.0846(3) 0.6926(3) 0.3360(2) 0.0296(5) Uani 1 1 d . . . . .
O6 O 0.0063(3) 0.4860(2) 0.1675(2) 0.0251(5) Uani 1 1 d . . . . .
O7 O 0.0469(4) 0.0176(3) 0.1976(3) 0.0528(9) Uani 1 1 d . . . . .
O8 O 0.0943(3) 0.0145(3) 0.3783(2) 0.0364(6) Uani 1 1 d . . . . .
O9 O 0.2364(9) 0.6840(8) 0.7245(6) 0.036(2) Uani 0.353(9) 1 d . . . . .
O10 O 0.4425(6) 0.4391(8) 0.6671(5) 0.081(3) Uani 0.647(9) 1 d . . . . .
Zn1 Zn 1.04224(4) 0.81060(4) 1.24116(4) 0.02078(16) Uani 1 1 d . . . . .
Zn2 Zn 1.0000 0.5000 1.0000 0.01850(17) Uani 1 2 d S T P . .
C23 C 0.4569(9) 0.0218(11) 0.0502(8) 0.086(3) Uani 0.5 1 d . U . A -1
H23 H 0.3783 0.0390 0.0854 0.103 Uiso 0.5 1 calc R . . A -1
C22 C 0.5925(10) 0.0484(9) 0.1245(5) 0.071(3) Uani 0.5 1 d G U . A -1
C26 C 0.7100(8) 0.0227(8) 0.0718(8) 0.071(3) Uani 0.5 1 d G U . A -1
H26 H 0.8007 0.0405 0.1215 0.086 Uiso 0.5 1 calc R . . A -1
C25 C 0.6919(11) -0.0296(8) -0.0552(8) 0.094(4) Uani 0.5 1 d G U . A -1
H25 H 0.7705 -0.0468 -0.0905 0.112 Uiso 0.5 1 calc R . . A -1
N4 N 0.5563(13) -0.0563(7) -0.1296(5) 0.096(3) Uani 0.5 1 d G U . A -1
H4 H 0.5451 -0.0887 -0.2082 0.115 Uiso 0.5 1 calc R . . A -1
C24 C 0.4388(9) -0.0306(10) -0.0769(7) 0.092(4) Uani 0.5 1 d G U . A -1
H24 H 0.3481 -0.0484 -0.1266 0.110 Uiso 0.5 1 calc R . . A -1
N3 N 0.6200(7) 0.1408(7) 0.5033(4) 0.064(2) Uani 0.5 1 d . U . A -1
H3A H 0.6307 0.1561 0.5796 0.077 Uiso 0.5 1 calc R . . A -1
C17 C 0.5136(7) 0.1936(7) 0.4493(6) 0.069(3) Uani 0.5 1 d G U . A -1
H17 H 0.4539 0.2455 0.4956 0.083 Uiso 0.5 1 calc R . . A -1
C18 C 0.4964(7) 0.1688(7) 0.3261(6) 0.067(3) Uani 0.5 1 d G U . A -1
H18 H 0.4251 0.2042 0.2900 0.080 Uiso 0.5 1 calc R . . A -1
C19 C 0.5856(8) 0.0913(6) 0.2569(4) 0.055(2) Uani 0.5 1 d G U . A -1
C20 C 0.6921(7) 0.0385(6) 0.3109(5) 0.052(2) Uani 0.5 1 d G U . A -1
H20 H 0.7518 -0.0133 0.2646 0.062 Uiso 0.5 1 calc R . . A -1
C21 C 0.7093(6) 0.0633(7) 0.4341(5) 0.058(2) Uani 0.5 1 d G U . A -1
H21 H 0.7805 0.0280 0.4703 0.069 Uiso 0.5 1 calc R . . A -1
O1W O 0.8408(15) -0.039(3) -0.0097(14) 0.182(9) Uani 0.5 1 d . . . A 1
H1WA H 0.8854 -0.0229 0.0550 0.272 Uiso 0.5 1 d R . . A 1
H1WB H 0.8686 -0.0450 -0.0675 0.272 Uiso 0.5 1 d R . . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5490 0.6780 '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 C1 C2 118.3(3) . .
O2 C1 C2 116.0(3) . .
O2 C1 O1 125.7(3) . .
C3 C2 C1 117.8(3) . .
C7 C2 C1 122.5(3) . .
C7 C2 C3 119.6(3) . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C3 C4 C5 121.5(3) . .
C3 C4 N2 117.3(3) . .
C5 C4 N2 120.9(3) . .
C4 C5 H5 120.8 . .
C6 C5 C4 118.3(3) . .
C6 C5 H5 120.8 . .
C5 C6 C7 120.4(3) . .
C5 C6 C8 120.2(3) . .
C7 C6 C8 119.3(3) . .
C2 C7 C6 120.3(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O3 C8 C6 119.5(3) . .
O3 C8 O4 122.4(3) . .
O4 C8 C6 118.0(3) . .
C10 C9 C14 121.4(3) . .
C10 C9 N1 116.8(3) . .
C14 C9 N1 121.7(3) . .
C9 C10 H10 120.2 . .
C9 C10 C11 119.6(3) . .
C11 C10 H10 120.2 . .
C10 C11 C12 120.0(3) . .
C10 C11 C15 119.6(3) . .
C12 C11 C15 120.4(3) . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C12 C13 C14 120.5(3) . .
C12 C13 C16 119.8(3) . .
C14 C13 C16 119.7(3) . .
C9 C14 C13 118.7(3) . .
C9 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
O5 C15 C11 116.7(3) . .
O6 C15 C11 117.4(3) . .
O6 C15 O5 125.8(3) . .
C13 C16 Zn1 172.4(3) . 1_444
O7 C16 C13 119.5(3) . .
O7 C16 O8 120.9(3) . .
O7 C16 Zn1 68.0(2) . 1_444
O8 C16 C13 119.6(3) . .
O8 C16 Zn1 52.87(17) . 1_444
N2 N1 C9 116.4(3) . .
N2 N1 O9 120.9(4) . .
O9 N1 C9 116.8(4) . .
N1 N2 C4 116.7(3) . .
N1 N2 O10 124.3(4) . .
O10 N2 C4 117.4(3) . .
C1 O1 Zn1 118.2(2) . .
C1 O2 Zn2 140.1(2) . .
C8 O4 Zn1 107.96(19) . 1_455
C8 O4 Zn2 133.3(2) . 1_455
Zn1 O4 Zn2 101.51(9) 1_455 1_455
C15 O5 Zn1 118.9(2) . 1_454
C15 O6 Zn2 139.8(2) . 1_454
C16 O7 Zn1 82.8(2) . 1_444
C16 O8 Zn1 97.7(2) . 1_444
C16 Zn1 Zn2 143.89(9) 1_666 .
O1 Zn1 C16 99.32(11) . 1_666
O1 Zn1 O4 114.34(10) . 1_655
O1 Zn1 O7 90.01(13) . 1_666
O1 Zn1 O8 105.87(11) . 1_666
O1 Zn1 Zn2 80.76(7) . .
O4 Zn1 C16 111.38(11) 1_655 1_666
O4 Zn1 O7 90.84(10) 1_655 1_666
O4 Zn1 O8 129.14(10) 1_655 1_666
O4 Zn1 Zn2 41.35(6) 1_655 .
O5 Zn1 C16 130.15(11) 1_656 1_666
O5 Zn1 O1 103.39(11) 1_656 .
O5 Zn1 O4 98.58(10) 1_656 1_655
O5 Zn1 O7 158.51(11) 1_656 1_666
O5 Zn1 O8 101.12(10) 1_656 1_666
O5 Zn1 Zn2 83.80(7) 1_656 .
O7 Zn1 C16 29.15(11) 1_666 1_666
O7 Zn1 Zn2 115.29(7) 1_666 .
O8 Zn1 C16 29.41(11) 1_666 1_666
O8 Zn1 O7 58.55(10) 1_666 1_666
O8 Zn1 Zn2 170.35(8) 1_666 .
O2 Zn2 O2 180.0 . 2_767
O2 Zn2 O4 91.65(9) . 2_667
O2 Zn2 O4 91.65(9) 2_767 1_655
O2 Zn2 O4 88.35(9) 2_767 2_667
O2 Zn2 O4 88.35(9) . 1_655
O2 Zn2 O6 96.17(10) 2_767 2_666
O2 Zn2 O6 83.83(10) 2_767 1_656
O2 Zn2 O6 83.83(10) . 2_666
O2 Zn2 O6 96.17(10) . 1_656
O2 Zn2 Zn1 64.80(7) 2_767 2_767
O2 Zn2 Zn1 64.80(7) . .
O2 Zn2 Zn1 115.20(7) 2_767 .
O2 Zn2 Zn1 115.20(7) . 2_767
O4 Zn2 O4 180.0 1_655 2_667
O4 Zn2 Zn1 37.14(6) 2_667 2_767
O4 Zn2 Zn1 142.86(6) 1_655 2_767
O4 Zn2 Zn1 142.86(6) 2_667 .
O4 Zn2 Zn1 37.14(6) 1_655 .
O6 Zn2 O4 92.16(9) 1_656 2_667
O6 Zn2 O4 87.84(9) 1_656 1_655
O6 Zn2 O4 87.84(9) 2_666 2_667
O6 Zn2 O4 92.16(9) 2_666 1_655
O6 Zn2 O6 180.0 2_666 1_656
O6 Zn2 Zn1 115.65(6) 1_656 2_767
O6 Zn2 Zn1 115.65(6) 2_666 .
O6 Zn2 Zn1 64.35(6) 2_666 2_767
O6 Zn2 Zn1 64.35(6) 1_656 .
Zn1 Zn2 Zn1 179.999(13) 2_767 .
C22 C23 H23 120.0 . .
C22 C23 C24 120.0 . .
C24 C23 H23 120.0 . .
C23 C22 C19 111.1(6) . .
C26 C22 C23 120.0 . .
C26 C22 C19 128.7(6) . .
C22 C26 H26 120.0 . .
C22 C26 C25 120.0 . .
C22 C26 O1W 170.3(8) . .
C25 C26 H26 120.0 . .
C25 C26 O1W 54.6(6) . .
O1W C26 H26 66.0 . .
C26 C25 H25 120.0 . .
C26 C25 N4 120.0 . .
C26 C25 O1W 75.2(8) . .
N4 C25 H25 120.0 . .
N4 C25 O1W 162.5(10) . .
O1W C25 H25 45.8 . .
C25 N4 H4 120.0 . .
C24 N4 C25 120.0 . .
C24 N4 H4 120.0 . .
C23 C24 H24 120.0 . .
N4 C24 C23 120.0 . .
N4 C24 H24 120.0 . .
C17 N3 H3A 120.0 . .
C17 N3 C21 120.0 . .
C21 N3 H3A 120.0 . .
N3 C17 H17 120.0 . .
N3 C17 C18 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C22 131.8(5) . .
C18 C19 C20 120.0 . .
C20 C19 C22 108.2(5) . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.0 . .
C21 C20 H20 120.0 . .
N3 C21 H21 120.0 . .
C20 C21 N3 120.0 . .
C20 C21 H21 120.0 . .
C26 O1W H1WA 82.9 . .
C26 O1W H1WB 143.8 . .
C25 O1W C26 50.2(5) . .
C25 O1W H1WA 133.0 . .
C25 O1W H1WB 97.5 . .
H1WA O1W H1WB 127.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.506(4) .
C1 O1 1.262(4) .
C1 O2 1.238(4) .
C2 C3 1.389(4) .
C2 C7 1.386(4) .
C3 H3 0.9300 .
C3 C4 1.373(5) .
C4 C5 1.397(4) .
C4 N2 1.449(4) .
C5 H5 0.9300 .
C5 C6 1.389(4) .
C6 C7 1.392(4) .
C6 C8 1.502(4) .
C7 H7 0.9300 .
C8 O3 1.231(4) .
C8 O4 1.288(4) .
C9 C10 1.383(5) .
C9 C14 1.390(5) .
C9 N1 1.437(4) .
C10 H10 0.9300 .
C10 C11 1.389(4) .
C11 C12 1.395(4) .
C11 C15 1.512(4) .
C12 H12 0.9300 .
C12 C13 1.393(5) .
C13 C14 1.395(5) .
C13 C16 1.505(4) .
C14 H14 0.9300 .
C15 O5 1.258(4) .
C15 O6 1.248(4) .
C16 O7 1.243(5) .
C16 O8 1.255(5) .
C16 Zn1 2.532(3) 1_444
N1 N2 1.244(4) .
N1 O9 1.292(8) .
N2 O10 1.261(6) .
O1 Zn1 2.005(2) .
O2 Zn2 2.010(2) .
O4 Zn1 2.030(2) 1_455
O4 Zn2 2.222(2) 1_455
O5 Zn1 1.990(2) 1_454
O6 Zn2 2.079(2) 1_454
O7 Zn1 2.367(3) 1_444
O8 Zn1 2.037(3) 1_444
Zn1 C16 2.532(3) 1_666
Zn1 O4 2.030(2) 1_655
Zn1 O5 1.990(2) 1_656
Zn1 O7 2.367(3) 1_666
Zn1 O8 2.037(3) 1_666
Zn1 Zn2 3.2948(4) .
Zn2 O2 2.010(2) 2_767
Zn2 O4 2.222(2) 1_655
Zn2 O4 2.222(2) 2_667
Zn2 O6 2.079(2) 2_666
Zn2 O6 2.079(2) 1_656
Zn2 Zn1 3.2948(4) 2_767
C23 H23 0.9300 .
C23 C22 1.3900 .
C23 C24 1.3900 .
C22 C26 1.3900 .
C22 C19 1.504(7) .
C26 H26 0.9300 .
C26 C25 1.3900 .
C26 O1W 1.748(18) .
C25 H25 0.9300 .
C25 N4 1.3900 .
C25 O1W 1.475(16) .
N4 H4 0.8600 .
N4 C24 1.3900 .
C24 H24 0.9300 .
N3 H3A 0.8600 .
N3 C17 1.3900 .
N3 C21 1.3900 .
C17 H17 0.9300 .
C17 C18 1.3900 .
C18 H18 0.9300 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 H20 0.9300 .
C20 C21 1.3900 .
C21 H21 0.9300 .
O1W H1WA 0.7730 .
O1W H1WB 0.7729 .
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
C1 C2 C3 C4 179.5(3) .
C1 C2 C7 C6 -178.3(3) .
C2 C1 O1 Zn1 -167.4(2) .
C2 C1 O2 Zn2 -152.2(3) .
C2 C3 C4 C5 -1.4(5) .
C2 C3 C4 N2 -175.7(3) .
C3 C2 C7 C6 -1.3(5) .
C3 C4 C5 C6 -0.6(5) .
C3 C4 N2 N1 -151.8(3) .
C3 C4 N2 O10 14.6(6) .
C4 C5 C6 C7 1.6(5) .
C4 C5 C6 C8 -177.6(3) .
C5 C4 N2 N1 33.9(5) .
C5 C4 N2 O10 -159.7(5) .
C5 C6 C7 C2 -0.7(5) .
C5 C6 C8 O3 -165.3(3) .
C5 C6 C8 O4 12.9(4) .
C6 C8 O4 Zn1 -176.3(2) 1_455
C6 C8 O4 Zn2 57.3(4) 1_455
C7 C2 C3 C4 2.3(5) .
C7 C6 C8 O3 15.4(5) .
C7 C6 C8 O4 -166.4(3) .
C8 C6 C7 C2 178.6(3) .
C9 C10 C11 C12 0.8(5) .
C9 C10 C11 C15 178.9(3) .
C9 N1 N2 C4 -177.2(3) .
C9 N1 N2 O10 17.4(7) .
C10 C9 C14 C13 2.6(5) .
C10 C9 N1 N2 -136.8(4) .
C10 C9 N1 O9 16.4(6) .
C10 C11 C12 C13 1.7(5) .
C10 C11 C15 O5 0.5(5) .
C10 C11 C15 O6 -178.5(3) .
C11 C12 C13 C14 -2.0(5) .
C11 C12 C13 C16 178.0(3) .
C11 C15 O5 Zn1 176.2(2) 1_454
C11 C15 O6 Zn2 -145.0(3) 1_454
C12 C11 C15 O5 178.6(3) .
C12 C11 C15 O6 -0.4(5) .
C12 C13 C14 C9 -0.1(5) .
C12 C13 C16 O7 9.0(6) .
C12 C13 C16 O8 -170.1(3) .
C13 C16 O7 Zn1 179.7(3) 1_444
C13 C16 O8 Zn1 -179.5(3) 1_444
C14 C9 C10 C11 -2.9(5) .
C14 C9 N1 N2 48.5(5) .
C14 C9 N1 O9 -158.2(5) .
C14 C13 C16 O7 -170.9(4) .
C14 C13 C16 O8 9.9(5) .
C15 C11 C12 C13 -176.4(3) .
C16 C13 C14 C9 179.9(3) .
N1 C9 C10 C11 -177.6(3) .
N1 C9 C14 C13 177.0(3) .
N2 C4 C5 C6 173.5(3) .
O1 C1 C2 C3 164.1(3) .
O1 C1 C2 C7 -18.9(5) .
O1 C1 O2 Zn2 28.6(6) .
O2 C1 C2 C3 -15.2(4) .
O2 C1 C2 C7 161.8(3) .
O2 C1 O1 Zn1 11.8(5) .
O3 C8 O4 Zn1 1.8(4) 1_455
O3 C8 O4 Zn2 -124.6(3) 1_455
O5 C15 O6 Zn2 36.2(5) 1_454
O6 C15 O5 Zn1 -5.0(4) 1_454
O7 C16 O8 Zn1 1.3(4) 1_444
O8 C16 O7 Zn1 -1.2(4) 1_444
O9 N1 N2 C4 30.7(6) .
O9 N1 N2 O10 -134.7(7) .
C23 C22 C26 C25 0.0 .
C23 C22 C19 C18 -33.4(7) .
C23 C22 C19 C20 146.6(4) .
C22 C23 C24 N4 0.0 .
C22 C26 C25 N4 0.0 .
C22 C26 C25 O1W -170.4(10) .
C22 C19 C20 C21 180.0(6) .
C26 C22 C19 C18 152.3(5) .
C26 C22 C19 C20 -27.7(8) .
C26 C25 N4 C24 0.0 .
C25 N4 C24 C23 0.0 .
N4 C25 O1W C26 -151(2) .
C24 C23 C22 C26 0.0 .
C24 C23 C22 C19 -174.8(6) .
N3 C17 C18 C19 0.0 .
C17 N3 C21 C20 0.0 .
C17 C18 C19 C22 -180.0(7) .
C17 C18 C19 C20 0.0 .
C18 C19 C20 C21 0.0 .
C19 C22 C26 C25 173.8(7) .
C19 C20 C21 N3 0.0 .
C21 N3 C17 C18 0.0 .
O1W C26 C25 N4 170.4(10) .
O1W C25 N4 C24 148(3) .
