#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:11:12 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/82/7058215.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_7058215
loop_
_publ_author_name
'Qin, Yin'
'Li, Yilin'
'Guo, Kaimeng'
'Tang, Huabiao'
'Hou, Lifen'
'Li, Gang'
_publ_section_title
;
 Water-assisted proton conductivity of two highly stable imidazole
 multi-carboxylate-based MOFs
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4859
_journal_paper_doi               10.1039/C9NJ00400A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '0.5(C196 H124 N36 O48 Zn10), 5(H2 O)'
_chemical_formula_sum            'C98 H72 N18 O29 Zn5'
_chemical_formula_weight         2292.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-21 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1821(3)
_cell_length_b                   35.3003(4)
_cell_length_c                   13.25738(19)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4900
_cell_measurement_theta_min      4.1630
_cell_volume                     9445.0(2)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00  -40.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00  -15.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 122

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   34.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   82.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00  107.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  -32.00    2.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00   71.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00  102.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   56.00   86.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00   78.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00  104.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 122

#__ type_ start__ end____ width___ exp.time_
 15 omega   91.00  156.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0601276000
_diffrn_orient_matrix_UB_12      0.0097431000
_diffrn_orient_matrix_UB_13      -0.0667503000
_diffrn_orient_matrix_UB_21      -0.0460226000
_diffrn_orient_matrix_UB_22      0.0205886000
_diffrn_orient_matrix_UB_23      -0.0747682000
_diffrn_orient_matrix_UB_31      0.0097551000
_diffrn_orient_matrix_UB_32      0.0372055000
_diffrn_orient_matrix_UB_33      0.0588561000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0311
_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       -22
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24558
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.561
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79476
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0455
_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)+(0.0753P)²+4.9480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6788
_reflns_number_total             8415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00400a1.cif
_cod_data_source_block           20180113
_cod_depositor_comments
'Adding full bibliography for 7058215--7058216.cif.'
_cod_database_code               7058215
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C33H37O4N2Zn1
_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_max   0.777
_shelx_estimated_absorpt_t_min   0.692
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H,H) groups
2. Restrained distances
 H3-O3
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N9) = Uanis(N9A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C48) = Uanis(C48A)
4. Others
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(N9A)=1-FVAR(1)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(N9)=FVAR(1)
 Fixed Sof: C48(0.5) H48(0.5) C48A(0.5) C49(0.5)
5.a Riding coordinates:
 O12(H12), O13(H13A), O15(H15A,H15B)
5.b Free rotating group:
 O14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C45A(H45A), C46(H46), C46A(H46A), C47(H47), C47A(H47A),
 C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13987(15) 0.51409(8) 0.5558(2) 0.0400(7) Uani 1 1 d . . . . .
C2 C 0.25292(18) 0.57046(9) 0.4475(2) 0.0474(8) Uani 1 1 d . . . . .
C3 C 0.18466(14) 0.54336(8) 0.5971(2) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.23150(15) 0.56585(8) 0.5531(2) 0.0373(6) Uani 1 1 d . . . . .
C5 C 0.22683(14) 0.57911(7) 0.7123(2) 0.0329(6) Uani 1 1 d . . . . .
C6 C 0.24111(15) 0.59777(8) 0.8101(2) 0.0372(6) Uani 1 1 d . . . . .
C7 C 0.29994(15) 0.59114(8) 0.8627(2) 0.0371(6) Uani 1 1 d . . . . .
C8 C 0.31245(18) 0.61120(9) 0.9505(3) 0.0508(8) Uani 1 1 d . . . . .
H8 H 0.3524 0.6076 0.9840 0.061 Uiso 1 1 calc R . . . .
C9 C 0.2669(2) 0.63631(11) 0.9890(3) 0.0704(12) Uani 1 1 d . . . . .
H9 H 0.2754 0.6491 1.0491 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2086(2) 0.64230(13) 0.9376(3) 0.0756(13) Uani 1 1 d . . . . .
H10 H 0.1775 0.6591 0.9633 0.091 Uiso 1 1 calc R . . . .
C11 C 0.19600(19) 0.62369(10) 0.8488(3) 0.0577(9) Uani 1 1 d . . . . .
H11 H 0.1568 0.6285 0.8141 0.069 Uiso 1 1 calc R . . . .
C12 C 0.34829(15) 0.56059(8) 0.8320(2) 0.0388(6) Uani 1 1 d . . . . .
C13 C -0.02676(18) 0.51797(10) 0.7339(3) 0.0510(8) Uani 1 1 d . . . . .
H13 H -0.0167 0.5080 0.6707 0.061 Uiso 1 1 calc R . . . .
C14 C -0.0919(2) 0.52655(13) 0.7558(3) 0.0670(11) Uani 1 1 d . . . . .
H14 H -0.1251 0.5229 0.7082 0.080 Uiso 1 1 calc R . . . .
C15 C -0.10615(19) 0.54064(14) 0.8496(3) 0.0714(12) Uani 1 1 d . . . . .
H15 H -0.1496 0.5467 0.8664 0.086 Uiso 1 1 calc R . . . .
C16 C -0.05636(17) 0.54585(12) 0.9189(3) 0.0582(9) Uani 1 1 d . . . . .
H16 H -0.0660 0.5549 0.9831 0.070 Uiso 1 1 calc R . . . .
C17 C 0.00826(16) 0.53742(9) 0.8921(2) 0.0421(7) Uani 1 1 d . . . . .
C18 C 0.06560(16) 0.54322(9) 0.9610(2) 0.0440(7) Uani 1 1 d . . . . .
C19 C 0.05985(18) 0.55737(13) 1.0576(3) 0.0614(10) Uani 1 1 d . . . . .
H19 H 0.0186 0.5639 1.0835 0.074 Uiso 1 1 calc R . . . .
C20 C 0.1161(2) 0.56157(15) 1.1147(3) 0.0768(13) Uani 1 1 d . . . . .
H20 H 0.1132 0.5710 1.1800 0.092 Uiso 1 1 calc R . . . .
C21 C 0.1770(2) 0.55168(14) 1.0750(3) 0.0711(12) Uani 1 1 d . . . . .
H21 H 0.2156 0.5543 1.1126 0.085 Uiso 1 1 calc R . . . .
C22 C 0.17859(17) 0.53794(11) 0.9788(3) 0.0550(9) Uani 1 1 d . . . . .
H22 H 0.2193 0.5312 0.9515 0.066 Uiso 1 1 calc R . . . .
C23 C 0.22166(17) 0.69726(10) 0.5632(3) 0.0521(8) Uani 1 1 d . . . . .
C24 C 0.25970(17) 0.76416(9) 0.3907(3) 0.0483(8) Uani 1 1 d . . . . .
C25 C 0.27673(15) 0.70137(8) 0.4915(2) 0.0407(7) Uani 1 1 d . . . . .
C26 C 0.29215(15) 0.72811(8) 0.4204(2) 0.0406(7) Uani 1 1 d . . . . .
C27 C 0.36803(15) 0.68533(8) 0.4193(2) 0.0389(6) Uani 1 1 d . . . . .
C28 C 0.43052(16) 0.66527(8) 0.3939(2) 0.0416(7) Uani 1 1 d . . . . .
C29 C 0.49015(17) 0.67357(9) 0.4448(3) 0.0515(8) Uani 1 1 d . . . . .
C30 C 0.5477(2) 0.65419(13) 0.4191(4) 0.0697(11) Uani 1 1 d . . . . .
H30 H 0.5871 0.6595 0.4528 0.084 Uiso 1 1 calc R . . . .
C31 C 0.5469(2) 0.62752(13) 0.3451(4) 0.0768(13) Uani 1 1 d . . . . .
H31 H 0.5857 0.6147 0.3287 0.092 Uiso 1 1 calc R . . . .
C32 C 0.4900(3) 0.61935(11) 0.2949(3) 0.0731(13) Uani 1 1 d . . . . .
H32 H 0.4903 0.6012 0.2440 0.088 Uiso 1 1 calc R . . . .
C33 C 0.4304(2) 0.63823(9) 0.3195(3) 0.0557(9) Uani 1 1 d . . . . .
H33 H 0.3914 0.6324 0.2855 0.067 Uiso 1 1 calc R . . . .
C34 C 0.4930(2) 0.70226(12) 0.5253(4) 0.0664(10) Uani 1 1 d . . . . .
C35 C 0.3310(2) 0.68645(11) 0.7711(3) 0.0692(11) Uani 1 1 d . . . . .
H35 H 0.2858 0.6905 0.7633 0.083 Uiso 1 1 calc R . . . .
C36 C 0.3659(3) 0.70874(13) 0.8391(4) 0.0907(16) Uani 1 1 d . . . . .
H36 H 0.3448 0.7277 0.8758 0.109 Uiso 1 1 calc R . . . .
C37 C 0.4326(3) 0.70201(17) 0.8507(5) 0.1041(19) Uani 1 1 d . . . . .
H37 H 0.4573 0.7167 0.8951 0.125 Uiso 1 1 calc R . . . .
C38 C 0.4624(3) 0.67393(15) 0.7975(4) 0.0895(15) Uani 1 1 d . . . . .
H38 H 0.5072 0.6689 0.8067 0.107 Uiso 1 1 calc R . . . .
C39 C 0.4255(2) 0.65276(11) 0.7293(3) 0.0587(9) Uani 1 1 d . . . . .
C40 C 0.45525(18) 0.62309(10) 0.6670(3) 0.0512(8) Uani 1 1 d . . . . .
C41 C 0.5206(2) 0.61153(13) 0.6757(3) 0.0676(11) Uani 1 1 d . . . . .
H41 H 0.5486 0.6231 0.7222 0.081 Uiso 1 1 calc R . . . .
C42 C 0.5437(2) 0.58293(14) 0.6152(4) 0.0744(12) Uani 1 1 d . . . . .
H42 H 0.5873 0.5747 0.6211 0.089 Uiso 1 1 calc R . . . .
C43 C 0.5022(2) 0.56657(11) 0.5460(3) 0.0642(10) Uani 1 1 d . . . . .
H43 H 0.5170 0.5470 0.5047 0.077 Uiso 1 1 calc R . . . .
C44 C 0.43828(19) 0.57968(9) 0.5391(3) 0.0532(8) Uani 1 1 d . . . . .
H44 H 0.4101 0.5687 0.4920 0.064 Uiso 1 1 calc R . . . .
C45 C 0.4248(4) 0.6816(2) 0.0989(6) 0.0588(14) Uani 0.498(4) 1 d . . . A 1
H45 H 0.3804 0.6759 0.0881 0.071 Uiso 0.498(4) 1 calc R . . A 1
C45A C 0.4722(6) 0.7068(3) 0.1445(7) 0.0588(14) Uani 0.502(4) 1 d . . . A 2
H45A H 0.4348 0.6947 0.1189 0.071 Uiso 0.502(4) 1 calc R . . A 2
C46 C 0.4711(5) 0.6612(2) 0.0478(7) 0.0705(19) Uani 0.498(4) 1 d . . . A 1
H46 H 0.4587 0.6410 0.0070 0.085 Uiso 0.498(4) 1 calc R . . A 1
C46A C 0.5372(6) 0.6955(4) 0.1095(12) 0.0705(19) Uani 0.502(4) 1 d . . . A 2
H46A H 0.5424 0.6774 0.0589 0.085 Uiso 0.502(4) 1 calc R . . A 2
C47 C 0.5366(5) 0.6711(3) 0.0577(9) 0.085(2) Uani 0.498(4) 1 d . . . A 1
H47 H 0.5688 0.6590 0.0193 0.102 Uiso 0.498(4) 1 calc R . . A 1
C47A C 0.5915(5) 0.7128(3) 0.1553(9) 0.085(2) Uani 0.502(4) 1 d . . . A 2
H47A H 0.6342 0.7050 0.1388 0.102 Uiso 0.502(4) 1 calc R . . A 2
C48 C 0.5549(6) 0.6996(5) 0.1260(12) 0.074(2) Uani 0.5 1 d . . . A 1
H48 H 0.5991 0.7055 0.1380 0.088 Uiso 0.5 1 calc R . . A 1
C48A C 0.5828(4) 0.7409(3) 0.2235(7) 0.074(2) Uani 0.5 1 d . . . A 2
C49 C 0.5041(4) 0.7185(2) 0.1747(6) 0.0536(18) Uani 0.5 1 d . . . A 1
C49A C 0.5183(2) 0.7500 0.2500 0.0520(12) Uani 1 2 d S T P A 2
N1 N 0.18137(11) 0.55183(6) 0.69760(18) 0.0327(5) Uani 1 1 d . . . . .
N2 N 0.25808(12) 0.58878(6) 0.62683(18) 0.0356(5) Uani 1 1 d . . . . .
N3 N 0.02264(12) 0.52341(7) 0.8000(2) 0.0405(6) Uani 1 1 d . . . . .
N4 N 0.12441(13) 0.53375(7) 0.9220(2) 0.0432(6) Uani 1 1 d . . . . .
N5 N 0.32534(12) 0.67414(7) 0.4898(2) 0.0403(6) Uani 1 1 d . . . . .
N6 N 0.34925(13) 0.71789(7) 0.37372(19) 0.0408(6) Uani 1 1 d . . . . .
N7 N 0.36043(17) 0.65925(8) 0.7163(2) 0.0546(7) Uani 1 1 d . . . . .
N8 N 0.41498(14) 0.60761(7) 0.5974(2) 0.0464(6) Uani 1 1 d . . . . .
N9 N 0.4397(3) 0.70975(18) 0.1647(5) 0.0493(10) Uani 0.498(4) 1 d . . . A 1
N9A N 0.4649(3) 0.73371(17) 0.2111(5) 0.0493(10) Uani 0.502(4) 1 d . . . A 2
O1 O 0.10047(11) 0.49890(6) 0.61610(17) 0.0482(5) Uani 1 1 d . . . . .
O2 O 0.14292(12) 0.50654(7) 0.46258(18) 0.0537(6) Uani 1 1 d . . . . .
O3 O 0.22582(14) 0.54896(7) 0.37980(18) 0.0586(6) Uani 1 1 d D . . . .
H3 H 0.1978(19) 0.5330(12) 0.409(3) 0.088 Uiso 1 1 d DR . . . .
O4 O 0.29494(14) 0.59469(7) 0.42664(19) 0.0612(7) Uani 1 1 d . . . . .
O5 O 0.32078(11) 0.53106(6) 0.7959(2) 0.0532(6) Uani 1 1 d . . . . .
O6 O 0.40761(12) 0.56449(7) 0.8470(2) 0.0568(6) Uani 1 1 d . . . . .
O7 O 0.21810(13) 0.66956(8) 0.6179(2) 0.0680(8) Uani 1 1 d . . . . .
O8 O 0.17752(14) 0.72425(8) 0.5657(2) 0.0711(8) Uani 1 1 d . . . . .
O9 O 0.20559(14) 0.77280(7) 0.4345(2) 0.0645(7) Uani 1 1 d . . . . .
O10 O 0.28785(13) 0.78375(6) 0.32595(19) 0.0566(6) Uani 1 1 d . . . . .
O11 O 0.4479(2) 0.72179(11) 0.5495(4) 0.1258(17) Uani 1 1 d . . . . .
O12 O 0.54914(18) 0.70339(15) 0.5777(3) 0.1227(15) Uani 1 1 d . . . . .
H12 H 0.5808 0.7111 0.5302 0.184 Uiso 1 1 d R . . . .
Zn1 Zn 0.12284(2) 0.51294(2) 0.77012(3) 0.03980(13) Uani 1 1 d . . . . .
Zn2 Zn 0.31967(2) 0.63100(2) 0.59031(3) 0.04627(14) Uani 1 1 d . . . . .
Zn3 Zn 0.37179(3) 0.7500 0.2500 0.0592(2) Uani 1 2 d S T P . .
O13 O 0.5732(3) 0.7500 0.7500 0.1078(17) Uani 1 2 d S T P . .
H13A H 0.5843 0.7384 0.6843 0.162 Uiso 1 1 d R . . . .
O14 O 0.62777(19) 0.67908(19) 0.8223(4) 0.1333(18) Uani 1 1 d . . . . .
H14A H 0.6568 0.6914 0.8553 0.200 Uiso 1 1 d G . . . .
H14B H 0.6499 0.6634 0.7871 0.200 Uiso 1 1 d G . . . .
O15 O 0.2411(3) 0.64357(15) 0.2593(4) 0.154(2) Uani 1 1 d . . . . .
H15A H 0.2691 0.6594 0.2276 0.231 Uiso 1 1 d R . . . .
H15B H 0.2759 0.6326 0.2801 0.231 Uiso 1 1 d R . . . .
H48A H 0.616(7) 0.7500 0.2500 0.231 Uiso 1 2 d RS T P . .
H8A H 0.179(4) 0.745(3) 0.522(8) 0.231 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 C3 116.9(3) . .
O1 C1 O2 124.5(3) . .
O2 C1 C3 118.7(3) . .
O3 C2 C4 118.0(3) . .
O4 C2 C4 119.4(3) . .
O4 C2 O3 122.6(3) . .
C4 C3 C1 132.1(3) . .
C4 C3 N1 108.8(2) . .
N1 C3 C1 119.0(3) . .
C3 C4 C2 132.3(3) . .
C3 C4 N2 107.9(3) . .
N2 C4 C2 119.6(3) . .
N1 C5 C6 125.3(3) . .
N2 C5 C6 122.3(2) . .
N2 C5 N1 112.4(2) . .
C7 C6 C5 121.8(3) . .
C11 C6 C5 119.2(3) . .
C11 C6 C7 118.9(3) . .
C6 C7 C12 122.3(3) . .
C8 C7 C6 119.2(3) . .
C8 C7 C12 118.3(3) . .
C9 C8 C7 121.3(3) . .
C10 C9 C8 119.1(3) . .
C11 C10 C9 120.7(4) . .
C10 C11 C6 120.7(3) . .
O5 C12 C7 113.8(3) . .
O6 C12 C7 120.6(3) . .
O6 C12 O5 125.5(3) . .
N3 C13 C14 122.6(3) . .
C15 C14 C13 118.1(4) . .
C14 C15 C16 120.1(4) . .
C15 C16 C17 119.2(3) . .
C16 C17 C18 123.1(3) . .
N3 C17 C16 120.9(3) . .
N3 C17 C18 116.0(3) . .
C19 C18 C17 123.6(3) . .
N4 C18 C17 114.8(3) . .
N4 C18 C19 121.6(3) . .
C20 C19 C18 118.8(3) . .
C19 C20 C21 119.8(4) . .
C22 C21 C20 117.9(4) . .
N4 C22 C21 123.1(3) . .
O7 C23 C25 120.5(3) . .
O7 C23 O8 122.0(3) . .
O8 C23 C25 117.4(3) . .
O9 C24 C26 117.5(3) . .
O10 C24 C26 117.4(3) . .
O10 C24 O9 125.1(3) . .
C26 C25 C23 133.2(3) . .
C26 C25 N5 108.0(3) . .
N5 C25 C23 118.8(3) . .
C25 C26 C24 132.3(3) . .
N6 C26 C24 118.8(3) . .
N6 C26 C25 108.9(3) . .
N5 C27 C28 124.6(3) . .
N5 C27 N6 112.6(3) . .
N6 C27 C28 122.8(3) . .
C29 C28 C27 121.1(3) . .
C33 C28 C27 119.6(3) . .
C33 C28 C29 119.3(3) . .
C28 C29 C34 121.6(3) . .
C30 C29 C28 119.6(4) . .
C30 C29 C34 118.8(4) . .
C31 C30 C29 120.4(4) . .
C32 C31 C30 120.8(4) . .
C31 C32 C33 120.4(4) . .
C28 C33 C32 119.5(4) . .
O11 C34 C29 124.4(4) . .
O11 C34 O12 119.7(5) . .
O12 C34 C29 115.7(4) . .
N7 C35 C36 122.2(5) . .
C37 C36 C35 118.1(5) . .
C38 C37 C36 120.1(5) . .
C37 C38 C39 119.6(5) . .
C38 C39 C40 122.2(4) . .
N7 C39 C38 121.0(4) . .
N7 C39 C40 116.7(3) . .
C41 C40 C39 123.7(4) . .
N8 C40 C39 115.5(3) . .
N8 C40 C41 120.8(4) . .
C42 C41 C40 119.4(4) . .
C43 C42 C41 119.7(4) . .
C42 C43 C44 118.4(4) . .
N8 C44 C43 122.7(4) . .
N9 C45 C46 123.7(8) . .
N9A C45A C46A 121.3(11) . .
C45 C46 C47 118.6(9) . .
C47A C46A C45A 116.8(11) . .
C46 C47 C48 119.9(9) . .
C48A C47A C46A 120.7(10) . .
C49 C48 C47 116.9(11) . .
C47A C48A C49A 117.5(8) . .
C48A C48A C47A 171.0(12) 3_565 .
C48A C48A C49A 69.9(4) 3_565 .
N9 C49 C48 124.0(10) . .
C48A C49A C48A 40.3(8) 3_565 .
N9A C49A C48A 124.3(5) . .
N9A C49A C48A 124.3(5) 3_565 3_565
N9A C49A C48A 164.3(5) . 3_565
N9A C49A C48A 164.3(5) 3_565 .
N9A C49A N9A 71.2(6) 3_565 .
C3 N1 Zn1 109.78(18) . .
C5 N1 C3 105.4(2) . .
C5 N1 Zn1 143.6(2) . .
C4 N2 Zn2 120.5(2) . .
C5 N2 C4 105.5(2) . .
C5 N2 Zn2 133.36(19) . .
C13 N3 C17 119.0(3) . .
C13 N3 Zn1 124.7(2) . .
C17 N3 Zn1 116.3(2) . .
C18 N4 Zn1 115.8(2) . .
C22 N4 C18 118.8(3) . .
C22 N4 Zn1 125.4(2) . .
C25 N5 Zn2 118.3(2) . .
C27 N5 C25 105.4(2) . .
C27 N5 Zn2 136.1(2) . .
C26 N6 Zn3 114.1(2) . .
C27 N6 C26 105.1(2) . .
C27 N6 Zn3 140.1(2) . .
C35 N7 C39 118.9(4) . .
C35 N7 Zn2 126.4(3) . .
C39 N7 Zn2 113.7(3) . .
C40 N8 Zn2 115.2(2) . .
C44 N8 C40 118.9(3) . .
C44 N8 Zn2 126.0(2) . .
C45 N9 Zn3 130.0(6) . .
C49 N9 C45 116.6(8) . .
C49 N9 Zn3 112.9(6) . .
C45A N9A C49A 119.2(8) . .
C45A N9A N9A 173.5(6) . 3_565
C45A N9A Zn3 118.8(7) . .
C49A N9A N9A 54.4(3) . 3_565
C49A N9A Zn3 122.0(4) . .
N9A N9A Zn3 67.66(18) 3_565 .
C1 O1 Zn1 112.07(19) . .
C12 O5 Zn1 117.5(2) . 2_565
C23 O7 Zn2 107.6(2) . .
C24 O10 Zn3 110.5(2) . .
N1 Zn1 N3 121.80(9) . .
N1 Zn1 N4 101.69(10) . .
N1 Zn1 O1 80.21(9) . .
N3 Zn1 N4 77.06(10) . .
N3 Zn1 O1 91.00(10) . .
N4 Zn1 O1 167.06(10) . .
O5 Zn1 N1 106.17(9) 2_565 .
O5 Zn1 N3 132.01(10) 2_565 .
O5 Zn1 N4 95.71(11) 2_565 .
O5 Zn1 O1 96.02(10) 2_565 .
N2 Zn2 N5 138.94(10) . .
N2 Zn2 N7 113.73(11) . .
N2 Zn2 N8 105.42(10) . .
N2 Zn2 O7 81.95(9) . .
N5 Zn2 N7 98.24(11) . .
N5 Zn2 N8 105.89(10) . .
N5 Zn2 O7 74.45(9) . .
N7 Zn2 O7 86.94(12) . .
N8 Zn2 N7 78.05(12) . .
N8 Zn2 O7 164.91(11) . .
N6 Zn3 N6 154.29(15) . 3_565
N6 Zn3 N9 100.74(17) 3_565 3_565
N6 Zn3 N9 94.69(17) . 3_565
N6 Zn3 N9 100.74(17) . .
N6 Zn3 N9 94.69(17) 3_565 .
N6 Zn3 O10 84.27(10) . 3_565
N6 Zn3 O10 76.85(9) . .
N6 Zn3 O10 84.27(10) 3_565 .
N6 Zn3 O10 76.85(9) 3_565 3_565
N9 Zn3 N9 105.9(3) . 3_565
N9 Zn3 O10 84.43(19) 3_565 .
N9 Zn3 O10 169.62(19) 3_565 3_565
N9 Zn3 O10 84.43(19) . 3_565
N9 Zn3 O10 169.62(19) . .
N9A Zn3 N6 99.16(18) . 3_565
N9A Zn3 N6 99.16(18) 3_565 .
N9A Zn3 N6 104.62(17) . .
N9A Zn3 N6 104.62(17) 3_565 3_565
N9A Zn3 N9A 44.7(4) 3_565 .
N9A Zn3 O10 159.68(19) . .
N9A Zn3 O10 159.68(19) 3_565 3_565
N9A Zn3 O10 115.03(19) 3_565 .
N9A Zn3 O10 115.03(19) . 3_565
O10 Zn3 O10 85.28(14) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.478(4) .
C1 O1 1.249(4) .
C1 O2 1.265(4) .
C2 C4 1.474(4) .
C2 O3 1.297(4) .
C2 O4 1.236(4) .
C3 C4 1.366(4) .
C3 N1 1.367(4) .
C4 N2 1.378(4) .
C5 C6 1.483(4) .
C5 N1 1.344(4) .
C5 N2 1.341(4) .
C6 C7 1.396(4) .
C6 C11 1.389(5) .
C7 C8 1.386(4) .
C7 C12 1.510(4) .
C8 C9 1.376(5) .
C9 C10 1.375(6) .
C10 C11 1.373(5) .
C12 O5 1.274(4) .
C12 O6 1.222(4) .
C13 C14 1.379(5) .
C13 N3 1.341(4) .
C14 C15 1.370(6) .
C15 C16 1.374(6) .
C16 C17 1.384(5) .
C17 C18 1.488(5) .
C17 N3 1.349(4) .
C18 C19 1.380(5) .
C18 N4 1.337(4) .
C19 C20 1.372(6) .
C20 C21 1.382(6) .
C21 C22 1.364(6) .
C22 N4 1.336(4) .
C23 C25 1.470(5) .
C23 O7 1.219(4) .
C23 O8 1.305(4) .
C24 C26 1.484(4) .
C24 O9 1.274(4) .
C24 O10 1.240(4) .
C25 C26 1.369(4) .
C25 N5 1.373(4) .
C26 N6 1.357(4) .
C27 C28 1.485(4) .
C27 N5 1.331(4) .
C27 N6 1.353(4) .
C28 C29 1.410(5) .
C28 C33 1.373(5) .
C29 C30 1.391(5) .
C29 C34 1.473(6) .
C30 C31 1.360(7) .
C31 C32 1.357(7) .
C32 C33 1.413(6) .
C34 O11 1.187(5) .
C34 O12 1.329(5) .
C35 C36 1.388(7) .
C35 N7 1.342(5) .
C36 C37 1.375(8) .
C37 C38 1.357(8) .
C38 C39 1.389(6) .
C39 C40 1.463(6) .
C39 N7 1.344(5) .
C40 C41 1.386(5) .
C40 N8 1.345(4) .
C41 C42 1.371(6) .
C42 C43 1.368(6) .
C43 C44 1.374(5) .
C44 N8 1.338(5) .
C45 C46 1.361(11) .
C45 N9 1.356(10) .
C45A C46A 1.448(18) .
C45A N9A 1.305(12) .
C46 C47 1.373(13) .
C46A C47A 1.396(15) .
C47 C48 1.403(18) .
C47A C48A 1.352(13) .
C48 C49 1.384(17) .
C48A C48A 0.955(18) 3_565
C48A C49A 1.387(9) .
C49 N9 1.342(10) .
C49A C48A 1.387(9) 3_565
C49A N9A 1.326(7) .
C49A N9A 1.326(7) 3_565
N1 Zn1 2.050(2) .
N2 Zn2 2.000(2) .
N3 Zn1 2.093(3) .
N4 Zn1 2.144(3) .
N5 Zn2 2.027(2) .
N6 Zn3 2.045(2) .
N7 Zn2 2.112(3) .
N8 Zn2 2.095(3) .
N9 Zn3 2.275(7) .
N9A N9A 1.544(13) 3_565
N9A Zn3 2.032(6) .
O1 Zn1 2.149(2) .
O5 Zn1 1.956(2) 2_565
O7 Zn2 2.488(3) .
O10 Zn3 2.303(2) .
Zn1 O5 1.956(2) 2_565
Zn3 N6 2.045(2) 3_565
Zn3 N9 2.275(7) 3_565
Zn3 N9A 2.032(6) 3_565
Zn3 O10 2.303(2) 3_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.888(19) 1.61(2) 2.499(3) 176(5) .
O12 H12 O8 0.94 2.38 3.297(6) 167.5 6_656
O14 H14A O9 0.85 1.92 2.751(5) 166.7 8_676
O14 H14A O10 0.85 2.81 3.487(5) 137.4 8_676
O14 H14B O15 0.85 2.06 2.823(7) 148.6 6_656
O15 H15A O10 0.90 2.16 2.958(5) 147.2 3_565
O15 H15B O4 0.85 2.39 3.014(5) 130.8 .
O8 H8A O9 0.92(10) 1.62(10) 2.506(4) 160(9) .
