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#$Date: 2025-11-06 02:02:41 +0200 (Thu, 06 Nov 2025) $
#$Revision: 303204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251233.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_7251233
loop_
_publ_author_name
'Zhao, Tian-Yi'
'Gao, Qian'
'Gao, Shu-Man'
'Chen, Zhen'
'Zhang, Wen-Jing'
'Fan, Wen-Jie'
'Liu, Hailong'
'Guo, Chunsheng'
'Zhang, Dong-Mei'
'Zhang, Xia'
_publ_section_title
;
 Synthesis, Structures and Cr 2 O 7 2-Fluorescent Sensing Properties of
 Novel Zn(Ⅱ)/Cd(Ⅱ) Metal-Organic Frameworks with Diverse
 N/O-Donor Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00896D
_journal_year                    2025
_chemical_formula_moiety         '0.25(C256 H176 N40 O64 Zn12)'
_chemical_formula_sum            'C64 H44 N10 O16 Zn3'
_chemical_formula_weight         1405.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-26 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.232(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.672(2)
_cell_length_b                   10.6034(6)
_cell_length_c                   24.2857(16)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.293
_cell_measurement_theta_min      2.537
_cell_volume                     5960.5(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21817
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.005
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.8436. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0542
_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)+(0.0255P)²+16.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
_reflns_number_total             6036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00896d2.cif
_cod_data_source_block           gq3_0m
_cod_database_code               7251233
_shelx_shelxl_version_number     2018/3
_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   0.939
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C12(H12), C24(H24), C17(H17), C21(H21), C20(H20), C7(H7),
 C26(H26), C25(H25), C9(H9), C28(H28), C29(H29), C3(H3), C2(H2), C8(H8), C5(H5),
  C32(H32), C6(H6), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Zn01 Zn 0.76528(2) 0.55047(5) 0.68925(2) 0.02208(14) Uani 1 1 d . . . . .
Zn02 Zn 0.500000 0.40251(7) 0.250000 0.0254(2) Uani 1 2 d S T P . .
O5 O 0.66224(13) -0.0602(3) 0.49036(13) 0.0250(7) Uani 1 1 d . . . . .
O3 O 0.70744(13) 0.4480(3) 0.61525(13) 0.0260(7) Uani 1 1 d . . . . .
O1 O 0.55167(13) 0.2839(3) 0.32081(13) 0.0275(8) Uani 1 1 d . . . . .
O7 O 0.73076(14) -0.4283(3) 0.34006(14) 0.0304(8) Uani 1 1 d . . . . .
O007 O 0.74371(14) -0.2395(3) 0.30982(15) 0.0302(8) Uani 1 1 d . . . . .
O6 O 0.73752(13) 0.5603(3) 0.75224(13) 0.0277(8) Uani 1 1 d . . . . .
H6A H 0.752642 0.627020 0.778756 0.042 Uiso 1 1 d GR . . . .
H6B H 0.751373 0.495490 0.780086 0.042 Uiso 1 1 d GR . . . .
O2 O 0.59548(13) 0.4613(3) 0.37517(13) 0.0296(8) Uani 1 1 d . . . . .
N00A N 0.71194(16) -0.1237(3) 0.38131(17) 0.0236(9) Uani 1 1 d . . . . .
N00B N 0.55172(16) 0.6616(4) 0.16494(17) 0.0270(9) Uani 1 1 d . . . . .
O4 O 0.73521(17) 0.2672(3) 0.67028(14) 0.0470(10) Uani 1 1 d . . . . .
N00D N 0.54106(16) 0.5125(3) 0.22068(16) 0.0272(9) Uani 1 1 d . . . . .
N00E N 0.84155(16) 0.4608(3) 0.74988(17) 0.0267(9) Uani 1 1 d . . . . .
N00F N 0.90470(16) 0.3250(3) 0.82263(17) 0.0257(9) Uani 1 1 d . . . . .
C13 C 0.71171(19) 0.3278(4) 0.6187(2) 0.0242(10) Uani 1 1 d . . . . .
C23 C 0.7291(2) -0.3110(4) 0.3404(2) 0.0260(11) Uani 1 1 d . . . . .
C10 C 0.58848(19) 0.3452(4) 0.3724(2) 0.0234(10) Uani 1 1 d . . . . .
C18 C 0.67705(18) -0.1201(4) 0.45149(19) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.70859(19) -0.2499(4) 0.3793(2) 0.0236(10) Uani 1 1 d . . . . .
C16 C 0.65943(19) 0.0721(4) 0.4902(2) 0.0212(10) Uani 1 1 d . . . . .
C11 C 0.62457(18) 0.2694(4) 0.43444(19) 0.0210(10) Uani 1 1 d . . . . .
C14 C 0.68429(18) 0.2612(4) 0.55329(19) 0.0200(10) Uani 1 1 d . . . . .
C19 C 0.69803(18) -0.0595(4) 0.41822(19) 0.0224(10) Uani 1 1 d . . . . .
H19 H 0.702652 0.029544 0.421654 0.027 Uiso 1 1 calc R . . . .
C15 C 0.68784(19) 0.1306(4) 0.55051(19) 0.0224(10) Uani 1 1 d . . . . .
H15 H 0.709628 0.082588 0.589804 0.027 Uiso 1 1 calc R . . . .
C12 C 0.65453(18) 0.3301(4) 0.49512(19) 0.0196(10) Uani 1 1 d . . . . .
H12 H 0.654657 0.419590 0.496843 0.024 Uiso 1 1 calc R . . . .
C30 C 0.98529(19) 0.0483(4) 0.9736(2) 0.0266(11) Uani 1 1 d . . . . .
C1 C 0.5376(2) 0.7605(4) 0.1182(2) 0.0288(11) Uani 1 1 d . . . . .
C24 C 0.85077(19) 0.3730(4) 0.7936(2) 0.0271(11) Uani 1 1 d . . . . .
H24 H 0.823258 0.347401 0.803223 0.033 Uiso 1 1 calc R . . . .
C17 C 0.62610(19) 0.1388(4) 0.4320(2) 0.0226(10) Uani 1 1 d . . . . .
H17 H 0.604638 0.095829 0.391001 0.027 Uiso 1 1 calc R . . . .
C21 C 0.68804(19) -0.3162(4) 0.4118(2) 0.0264(11) Uani 1 1 d . . . . .
H21 H 0.685391 -0.405575 0.409296 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6717(2) -0.2503(4) 0.4476(2) 0.0267(11) Uani 1 1 d . . . . .
H20 H 0.656778 -0.293483 0.469483 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5141(2) 0.5967(4) 0.1728(2) 0.0320(12) Uani 1 1 d . . . . .
H7 H 0.473463 0.609710 0.147385 0.038 Uiso 1 1 calc R . . . .
C27 C 0.93156(19) 0.2319(4) 0.8741(2) 0.0252(11) Uani 1 1 d . . . . .
C26 C 0.9311(2) 0.3842(5) 0.7950(2) 0.0370(13) Uani 1 1 d . . . . .
H26 H 0.968952 0.369619 0.805042 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5081(2) 0.9503(4) 0.0251(2) 0.0276(10) Uani 1 1 d . . . . .
C25 C 0.8915(2) 0.4677(5) 0.7505(2) 0.0358(13) Uani 1 1 d . . . . .
H25 H 0.897534 0.522550 0.723887 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5982(2) 0.5242(6) 0.2440(2) 0.0470(15) Uani 1 1 d . . . . .
H9 H 0.628371 0.475701 0.278806 0.056 Uiso 1 1 calc R . . . .
C28 C 0.9898(2) 0.2239(5) 0.9136(2) 0.0394(14) Uani 1 1 d . . . . .
H28 H 1.012835 0.281148 0.907416 0.047 Uiso 1 1 calc R . . . .
C29 C 1.0163(2) 0.1343(5) 0.9626(2) 0.0416(14) Uani 1 1 d . . . . .
H29 H 1.057335 0.131820 0.989553 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5645(2) 0.9142(5) 0.0693(3) 0.0489(15) Uani 1 1 d . . . . .
H3 H 0.594321 0.955885 0.068085 0.059 Uiso 1 1 calc R . . . .
C2 C 0.5795(2) 0.8197(5) 0.1151(3) 0.0440(14) Uani 1 1 d . . . . .
H2 H 0.618796 0.796421 0.144299 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6055(2) 0.6145(6) 0.2105(3) 0.0591(18) Uani 1 1 d . . . . .
H8 H 0.641067 0.640891 0.217035 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4668(3) 0.8895(6) 0.0300(3) 0.0577(17) Uani 1 1 d . U . . .
H5 H 0.427395 0.913069 0.001673 0.069 Uiso 1 1 calc R . . . .
C32 C 0.8992(3) 0.1478(6) 0.8833(3) 0.0638(18) Uani 1 1 d . U . . .
H32 H 0.858228 0.150220 0.855616 0.077 Uiso 1 1 calc R . . . .
C6 C 0.4818(3) 0.7945(6) 0.0756(3) 0.0611(18) Uani 1 1 d . U . . .
H6 H 0.452301 0.752117 0.077119 0.073 Uiso 1 1 calc R . . . .
C31 C 0.9263(2) 0.0588(6) 0.9333(3) 0.0671(19) Uani 1 1 d . U . . .
H31 H 0.903091 0.002839 0.939777 0.081 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
O3 Zn01 O007 121.19(13) . 7_656 ?
O3 Zn01 O6 105.11(12) . . ?
O3 Zn01 N00A 85.52(13) . 7_656 ?
O3 Zn01 N00E 114.11(14) . . ?
O007 Zn01 O6 80.97(12) 7_656 . ?
O007 Zn01 N00A 75.84(12) 7_656 7_656 ?
O007 Zn01 N00E 122.81(14) 7_656 . ?
O6 Zn01 N00A 156.72(13) . 7_656 ?
N00E Zn01 O6 98.51(13) . . ?
N00E Zn01 N00A 95.72(14) . 7_656 ?
O1 Zn02 O1 100.74(17) 2_655 . ?
O1 Zn02 N00D 113.47(14) 2_655 2_655 ?
O1 Zn02 N00D 113.47(14) . . ?
O1 Zn02 N00D 109.96(13) . 2_655 ?
O1 Zn02 N00D 109.95(13) 2_655 . ?
N00D Zn02 N00D 109.1(2) . 2_655 ?
C18 O5 C16 119.8(3) . . ?
C13 O3 Zn01 119.6(3) . . ?
C10 O1 Zn02 109.8(3) . . ?
C23 O007 Zn01 120.3(3) . 7_656 ?
Zn01 O6 H6A 111.0 . . ?
Zn01 O6 H6B 110.2 . . ?
H6A O6 H6B 103.1 . . ?
C22 N00A Zn01 110.9(3) . 7_656 ?
C19 N00A Zn01 129.4(3) . 7_656 ?
C19 N00A C22 119.5(4) . . ?
C7 N00B C1 126.2(4) . . ?
C7 N00B C8 106.3(4) . . ?
C8 N00B C1 127.5(4) . . ?
C7 N00D Zn02 123.1(3) . . ?
C7 N00D C9 105.7(4) . . ?
C9 N00D Zn02 131.1(3) . . ?
C24 N00E Zn01 125.2(3) . . ?
C24 N00E C25 106.1(4) . . ?
C25 N00E Zn01 128.5(3) . . ?
C24 N00F C27 127.4(4) . . ?
C24 N00F C26 107.5(4) . . ?
C26 N00F C27 125.0(4) . . ?
O3 C13 C14 115.0(4) . . ?
O4 C13 O3 124.4(4) . . ?
O4 C13 C14 120.5(4) . . ?
O7 C23 O007 124.6(4) . . ?
O7 C23 C22 117.8(4) . . ?
O007 C23 C22 117.6(4) . . ?
O1 C10 C11 116.5(4) . . ?
O2 C10 O1 125.0(4) . . ?
O2 C10 C11 118.5(4) . . ?
O5 C18 C19 124.4(4) . . ?
O5 C18 C20 116.5(4) . . ?
C19 C18 C20 119.1(4) . . ?
N00A C22 C23 114.5(4) . . ?
N00A C22 C21 121.7(4) . . ?
C21 C22 C23 123.8(4) . . ?
C15 C16 O5 116.7(4) . . ?
C15 C16 C17 121.9(4) . . ?
C17 C16 O5 121.2(4) . . ?
C12 C11 C10 119.8(4) . . ?
C17 C11 C10 120.6(4) . . ?
C17 C11 C12 119.5(4) . . ?
C15 C14 C13 120.6(4) . . ?
C12 C14 C13 120.0(4) . . ?
C12 C14 C15 119.4(4) . . ?
N00A C19 C18 121.4(4) . . ?
N00A C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C12 H12 119.6 . . ?
C14 C12 C11 120.7(4) . . ?
C14 C12 H12 119.6 . . ?
C29 C30 C30 121.3(5) . 5_757 ?
C31 C30 C30 123.2(6) . 5_757 ?
C31 C30 C29 115.6(4) . . ?
C2 C1 N00B 120.9(4) . . ?
C2 C1 C6 119.1(5) . . ?
C6 C1 N00B 120.0(5) . . ?
N00E C24 N00F 110.7(4) . . ?
N00E C24 H24 124.6 . . ?
N00F C24 H24 124.6 . . ?
C16 C17 C11 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C11 C17 H17 120.5 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C18 C20 H20 120.3 . . ?
C21 C20 C18 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
N00B C7 H7 124.4 . . ?
N00D C7 N00B 111.2(4) . . ?
N00D C7 H7 124.4 . . ?
C28 C27 N00F 120.4(4) . . ?
C28 C27 C32 118.4(5) . . ?
C32 C27 N00F 121.1(4) . . ?
N00F C26 H26 127.1 . . ?
C25 C26 N00F 105.8(4) . . ?
C25 C26 H26 127.1 . . ?
C3 C4 C4 122.5(6) . 5_675 ?
C5 C4 C4 121.0(6) . 5_675 ?
C5 C4 C3 116.4(5) . . ?
N00E C25 H25 125.1 . . ?
C26 C25 N00E 109.9(4) . . ?
C26 C25 H25 125.1 . . ?
N00D C9 H9 125.1 . . ?
C8 C9 N00D 109.8(4) . . ?
C8 C9 H9 125.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(5) . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C4 C3 H3 118.7 . . ?
C4 C3 C2 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N00B C8 H8 126.5 . . ?
C9 C8 N00B 107.0(5) . . ?
C9 C8 H8 126.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C30 C31 C32 122.8(5) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O3 1.955(3) . ?
Zn01 O007 2.021(3) 7_656 ?
Zn01 O6 2.056(3) . ?
Zn01 N00A 2.263(4) 7_656 ?
Zn01 N00E 2.030(4) . ?
Zn02 O1 1.972(3) . ?
Zn02 O1 1.972(3) 2_655 ?
Zn02 N00D 2.011(4) . ?
Zn02 N00D 2.011(4) 2_655 ?
O5 C18 1.373(5) . ?
O5 C16 1.405(5) . ?
O3 C13 1.278(5) . ?
O1 C10 1.277(5) . ?
O7 C23 1.245(5) . ?
O007 C23 1.272(5) . ?
O6 H6A 0.8916 . ?
O6 H6B 0.8902 . ?
O2 C10 1.243(5) . ?
N00A C22 1.341(5) . ?
N00A C19 1.339(5) . ?
N00B C1 1.434(5) . ?
N00B C7 1.347(6) . ?
N00B C8 1.371(6) . ?
O4 C13 1.230(5) . ?
N00D C7 1.325(5) . ?
N00D C9 1.362(6) . ?
N00E C24 1.328(5) . ?
N00E C25 1.376(6) . ?
N00F C24 1.353(6) . ?
N00F C27 1.439(5) . ?
N00F C26 1.383(6) . ?
C13 C14 1.509(6) . ?
C23 C22 1.491(6) . ?
C10 C11 1.504(6) . ?
C18 C19 1.385(6) . ?
C18 C20 1.386(6) . ?
C22 C21 1.391(6) . ?
C16 C15 1.373(5) . ?
C16 C17 1.386(6) . ?
C11 C12 1.390(5) . ?
C11 C17 1.388(6) . ?
C14 C15 1.392(6) . ?
C14 C12 1.390(5) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C30 C30 1.486(8) 5_757 ?
C30 C29 1.376(7) . ?
C30 C31 1.372(7) . ?
C1 C2 1.354(7) . ?
C1 C6 1.355(7) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.371(6) . ?
C20 H20 0.9500 . ?
C7 H7 0.9500 . ?
C27 C28 1.352(6) . ?
C27 C32 1.367(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.361(6) . ?
C4 C4 1.485(9) 5_675 ?
C4 C3 1.378(7) . ?
C4 C5 1.371(7) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.342(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.383(7) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(7) . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?
