#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035106.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_7035106
loop_
_publ_author_name
'Bryant, Macguire R.'
'Burrows, Andrew D.'
'Fitchett, Christopher M.'
'Hawes, Chris S.'
'Hunter, Sally O.'
'Keenan, Luke L.'
'Kelly, David J.'
'Kruger, Paul E.'
'Mahon, Mary F.'
'Richardson, Christopher'
_publ_section_title
;
 The synthesis and characterisation of coordination and hydrogen-bonded
 networks based on 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9269
_journal_page_last               9280
_journal_paper_doi               10.1039/c5dt00011d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'4(C12 H11 N2 O2 Zn0.5), 0.5(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C50 H53 N8 O10.5 Zn2'
_chemical_formula_weight         1064.74
_chemical_properties_physical    'Loses solvent immediately'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.3458(7)
_cell_length_b                   29.7691(11)
_cell_length_c                   33.3734(11)
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1560
_cell_measurement_theta_min      3.8910
_cell_volume                     22200.5(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
  1 omega  -79.00  -42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  125.0000    0.0000 37

  2 omega  -53.00   -3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  125.0000   60.0000 50

  3 omega -126.00  -92.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000 -180.0000 34

  4 omega -122.00  -75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000   90.0000 47

  5 omega   50.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  150.0000 48

  6 omega   42.00   88.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000 -120.0000 46

  7 omega   32.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000  -30.0000 53

  8 omega   61.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000   90.0000 38

  9 omega   78.00  155.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   61.0000   90.0000 77

 10 omega -114.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.7813  -57.0000 -180.0000 104

 11 omega   77.00  104.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   61.0000  -90.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0202062000
_diffrn_orient_matrix_UB_12      -0.0086272000
_diffrn_orient_matrix_UB_13      0.0434484000
_diffrn_orient_matrix_UB_21      -0.0394400000
_diffrn_orient_matrix_UB_22      -0.0424070000
_diffrn_orient_matrix_UB_23      0.0015125000
_diffrn_orient_matrix_UB_31      0.0527736000
_diffrn_orient_matrix_UB_32      -0.0284155000
_diffrn_orient_matrix_UB_33      -0.0155250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17046
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.789
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8848
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 2607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1647P)²+137.7684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.557
_reflns_number_gt                7876
_reflns_number_total             8656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00011d2.cif
_cod_data_source_block           55cry100
_cod_depositor_comments
'Adding full bibliography for 7035103--7035111.cif.'
_cod_original_formula_sum        'C50 H53 N8 O10.50 Zn2'
_cod_database_code               7035106
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_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.
;
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.63
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O18(0.5) H18A(0.5) H18B(0.5) O17(0.5) H17(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) O15(0.5) H15(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 O11(0.5) H11(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O13(0.5) H13(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
3.a Riding coordinates:
 O17(H17), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C)
3.b Free rotating group:
 O18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 N1C(H1C), C2C(H2C), C3C(H3C), C5C(H5C), C6C(H6C), N1D(H1D), C2D(H2D),
 C3D(H3D), C5D(H5D), C6D(H6D), N1A(H1A), N1B(H1B), C2A(H2A), C2B(H2B), C3A(H3A),
  C3B(H3B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B)
3.d Tetrahedral OH refined with riding coordinates:
 O15(H15), O11(H11), O13(H13)
3.e Idealised Me refined as rotating group:
 C31C(H31G,H31H,H31I), C51C(H51G,H51H,H51I), C31D(H31J,H31K,H31L), C51D(H51J,
 H51K,H51L), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C51A(H51A,H51B,H51C),
 C51B(H51D,H51E,H51F)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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
Zn1 Zn 1.0000 0.5000 0.38346(5) 0.0304(4) Uani 1 2 d S T P
O1C O 0.8571(3) 0.3223(2) 0.6375(2) 0.0490(16) Uani 1 1 d . . .
O2C O 0.7902(3) 0.2909(2) 0.59717(19) 0.0393(14) Uani 1 1 d . . .
N1C N 0.9015(3) 0.5025(2) 0.4404(2) 0.0359(16) Uani 1 1 d . . .
H1C H 0.8953 0.5292 0.4317 0.043 Uiso 1 1 calc R . .
N2C N 0.9407(3) 0.4728(3) 0.4233(2) 0.0371(16) Uani 1 1 d . . .
C1C C 0.8508(4) 0.3491(3) 0.5709(3) 0.0336(17) Uani 1 1 d . . .
C2C C 0.8350(4) 0.3398(3) 0.5317(3) 0.0408(19) Uani 1 1 d . . .
H2C H 0.8134 0.3140 0.5256 0.049 Uiso 1 1 calc R . .
C3'C C 0.9389(4) 0.4362(3) 0.4464(3) 0.0362(18) Uani 1 1 d . . .
C3C C 0.8518(4) 0.3697(3) 0.5011(3) 0.043(2) Uani 1 1 d . . .
H3C H 0.8423 0.3629 0.4747 0.051 Uiso 1 1 calc R . .
C4'C C 0.8981(4) 0.4414(3) 0.4771(3) 0.0334(17) Uani 1 1 d . . .
C4C C 0.8824(4) 0.4092(3) 0.5097(3) 0.0355(18) Uani 1 1 d . . .
C5'C C 0.8744(4) 0.4850(3) 0.4719(3) 0.0401(19) Uani 1 1 d . . .
C5C C 0.8978(4) 0.4181(3) 0.5494(3) 0.0384(19) Uani 1 1 d . . .
H5C H 0.9180 0.4445 0.5558 0.046 Uiso 1 1 calc R . .
C6C C 0.8833(4) 0.3881(3) 0.5790(3) 0.0404(19) Uani 1 1 d . . .
H6C H 0.8954 0.3938 0.6052 0.049 Uiso 1 1 calc R . .
C7C C 0.8322(4) 0.3185(3) 0.6050(3) 0.0381(19) Uani 1 1 d . . .
C31C C 0.9781(4) 0.3965(3) 0.4382(3) 0.043(2) Uani 1 1 d . . .
H31G H 0.9784 0.3905 0.4099 0.065 Uiso 1 1 calc GR . .
H31H H 0.9628 0.3708 0.4522 0.065 Uiso 1 1 calc GR . .
H31I H 1.0180 0.4028 0.4471 0.065 Uiso 1 1 calc GR . .
C51C C 0.8282(5) 0.5101(4) 0.4953(3) 0.046(2) Uani 1 1 d . . .
H51G H 0.8472 0.5330 0.5109 0.069 Uiso 1 1 calc GR . .
H51H H 0.8075 0.4897 0.5127 0.069 Uiso 1 1 calc GR . .
H51I H 0.8002 0.5237 0.4771 0.069 Uiso 1 1 calc GR . .
Zn2 Zn 0.5000 0.5000 0.50050(5) 0.0316(4) Uani 1 2 d S T P
O1D O 0.2939(3) 0.7088(3) 0.2853(2) 0.0481(17) Uani 1 1 d . . .
O2D O 0.3852(3) 0.7385(3) 0.2903(2) 0.0492(17) Uani 1 1 d . . .
N1D N 0.3862(3) 0.5400(3) 0.4779(2) 0.0385(16) Uani 1 1 d . . .
H1D H 0.3701 0.5253 0.4973 0.046 Uiso 1 1 calc R . .
N2D N 0.4449(3) 0.5369(2) 0.4679(2) 0.0325(15) Uani 1 1 d . . .
C1D C 0.3604(4) 0.6771(3) 0.3319(3) 0.0332(17) Uani 1 1 d . . .
C2D C 0.3243(4) 0.6400(3) 0.3380(3) 0.044(2) Uani 1 1 d . . .
H2D H 0.2916 0.6352 0.3214 0.053 Uiso 1 1 calc R . .
C3'D C 0.4523(4) 0.5648(3) 0.4371(3) 0.0356(17) Uani 1 1 d . . .
C3D C 0.3364(4) 0.6099(4) 0.3686(3) 0.045(2) Uani 1 1 d . . .
H3D H 0.3114 0.5853 0.3725 0.054 Uiso 1 1 calc R . .
C4'D C 0.3981(4) 0.5850(3) 0.4265(3) 0.0376(19) Uani 1 1 d . . .
C4D C 0.3857(4) 0.6163(3) 0.3936(3) 0.0343(17) Uani 1 1 d . . .
C5'D C 0.3562(4) 0.5685(3) 0.4544(3) 0.0394(19) Uani 1 1 d . . .
C5D C 0.4224(4) 0.6527(3) 0.3862(3) 0.0369(18) Uani 1 1 d . . .
H5D H 0.4558 0.6572 0.4023 0.044 Uiso 1 1 calc R . .
C6D C 0.4109(4) 0.6824(3) 0.3557(3) 0.0371(18) Uani 1 1 d . . .
H6D H 0.4370 0.7061 0.3509 0.044 Uiso 1 1 calc R . .
C7D C 0.3463(4) 0.7111(3) 0.3003(3) 0.0367(18) Uani 1 1 d . . .
C31D C 0.5123(4) 0.5703(4) 0.4176(3) 0.051(3) Uani 1 1 d . . .
H31J H 0.5173 0.6009 0.4093 0.076 Uiso 1 1 calc GR . .
H31K H 0.5149 0.5508 0.3948 0.076 Uiso 1 1 calc GR . .
H31L H 0.5432 0.5626 0.4365 0.076 Uiso 1 1 calc GR . .
C51D C 0.2919(4) 0.5793(4) 0.4604(4) 0.057(3) Uani 1 1 d . . .
H51J H 0.2680 0.5607 0.4432 0.086 Uiso 1 1 calc GR . .
H51K H 0.2850 0.6103 0.4541 0.086 Uiso 1 1 calc GR . .
H51L H 0.2811 0.5737 0.4878 0.086 Uiso 1 1 calc GR . .
Zn3 Zn 0.75206(5) 0.50489(4) 0.68707(3) 0.0315(3) Uani 1 1 d . . .
O1A O 0.9496(3) 0.2900(2) 0.90002(18) 0.0359(13) Uani 1 1 d . . .
O1B O 0.6244(3) 0.2651(3) 0.4815(2) 0.0501(17) Uani 1 1 d . . .
O2A O 0.8674(3) 0.2488(2) 0.8861(2) 0.0467(17) Uani 1 1 d . . .
O2B O 0.5349(3) 0.2982(2) 0.47273(19) 0.0391(14) Uani 1 1 d . . .
N1A N 0.8546(4) 0.4467(3) 0.6987(3) 0.0471(19) Uani 1 1 d . . .
H1A H 0.8679 0.4567 0.6762 0.056 Uiso 1 1 calc R . .
N1B N 0.6351(3) 0.4676(3) 0.6657(2) 0.0390(16) Uani 1 1 d . . .
H1B H 0.6203 0.4809 0.6863 0.047 Uiso 1 1 calc R . .
N2A N 0.8043(3) 0.4617(3) 0.7167(2) 0.0376(16) Uani 1 1 d . . .
N2B N 0.6938(3) 0.4708(3) 0.6539(2) 0.0367(16) Uani 1 1 d . . .
C1A C 0.8861(4) 0.3148(3) 0.8487(3) 0.0358(18) Uani 1 1 d . . .
C1B C 0.6018(4) 0.3308(3) 0.5188(3) 0.0346(18) Uani 1 1 d . . .
C2A C 0.9289(4) 0.3459(3) 0.8353(3) 0.0388(19) Uani 1 1 d . . .
H2A H 0.9668 0.3461 0.8468 0.047 Uiso 1 1 calc R . .
C2B C 0.5654(4) 0.3672(3) 0.5263(3) 0.0369(18) Uani 1 1 d . . .
H2B H 0.5308 0.3706 0.5111 0.044 Uiso 1 1 calc R . .
C3'A C 0.7983(4) 0.4373(3) 0.7503(3) 0.0374(19) Uani 1 1 d . . .
C3'B C 0.6988(4) 0.4454(3) 0.6214(3) 0.041(2) Uani 1 1 d . . .
C3A C 0.9155(4) 0.3761(3) 0.8054(3) 0.042(2) Uani 1 1 d . . .
H3A H 0.9439 0.3971 0.7976 0.050 Uiso 1 1 calc R . .
C3B C 0.5782(4) 0.3986(3) 0.5552(3) 0.0360(18) Uani 1 1 d . . .
H3B H 0.5526 0.4228 0.5591 0.043 Uiso 1 1 calc R . .
C4'A C 0.8455(4) 0.4075(3) 0.7532(3) 0.043(2) Uani 1 1 d . . .
C4'B C 0.6423(4) 0.4253(3) 0.6111(3) 0.0390(19) Uani 1 1 d . . .
C4A C 0.8597(4) 0.3755(3) 0.7866(3) 0.0382(19) Uani 1 1 d . . .
C4B C 0.6304(4) 0.3941(3) 0.5793(3) 0.0382(19) Uani 1 1 d . . .
C5'A C 0.8812(4) 0.4144(4) 0.7199(3) 0.046(2) Uani 1 1 d . . .
C5'B C 0.6035(4) 0.4409(3) 0.6410(3) 0.0404(19) Uani 1 1 d . . .
C5A C 0.8173(4) 0.3444(4) 0.7996(3) 0.045(2) Uani 1 1 d . . .
H5A H 0.7798 0.3436 0.7875 0.054 Uiso 1 1 calc R . .
C5B C 0.6677(5) 0.3579(4) 0.5714(3) 0.047(2) Uani 1 1 d . . .
H5B H 0.7027 0.3548 0.5862 0.057 Uiso 1 1 calc R . .
C6A C 0.8305(4) 0.3147(3) 0.8303(3) 0.041(2) Uani 1 1 d . . .
H6A H 0.8015 0.2944 0.8388 0.050 Uiso 1 1 calc R . .
C6B C 0.6547(4) 0.3260(3) 0.5422(3) 0.044(2) Uani 1 1 d . . .
H6B H 0.6803 0.3018 0.5380 0.053 Uiso 1 1 calc R . .
C7A C 0.9011(4) 0.2821(3) 0.8806(3) 0.0362(18) Uani 1 1 d . . .
C7B C 0.5865(4) 0.2956(3) 0.4888(3) 0.0393(19) Uani 1 1 d . . .
C31A C 0.7466(4) 0.4440(4) 0.7781(3) 0.043(2) Uani 1 1 d . . .
H31A H 0.7612 0.4527 0.8040 0.064 Uiso 1 1 calc GR . .
H31B H 0.7245 0.4165 0.7804 0.064 Uiso 1 1 calc GR . .
H31C H 0.7210 0.4672 0.7678 0.064 Uiso 1 1 calc GR . .
C31B C 0.7557(5) 0.4433(5) 0.5992(4) 0.059(3) Uani 1 1 d . . .
H31D H 0.7827 0.4233 0.6126 0.089 Uiso 1 1 calc GR . .
H31E H 0.7731 0.4728 0.5979 0.089 Uiso 1 1 calc GR . .
H31F H 0.7483 0.4326 0.5725 0.089 Uiso 1 1 calc GR . .
C51A C 0.9371(5) 0.3913(5) 0.7049(4) 0.061(3) Uani 1 1 d . . .
H51A H 0.9684 0.4131 0.7014 0.091 Uiso 1 1 calc GR . .
H51B H 0.9289 0.3771 0.6797 0.091 Uiso 1 1 calc GR . .
H51C H 0.9496 0.3691 0.7240 0.091 Uiso 1 1 calc GR . .
C51B C 0.5390(5) 0.4321(4) 0.6479(4) 0.055(3) Uani 1 1 d . . .
H51D H 0.5159 0.4457 0.6269 0.083 Uiso 1 1 calc GR . .
H51E H 0.5273 0.4447 0.6732 0.083 Uiso 1 1 calc GR . .
H51F H 0.5320 0.4003 0.6481 0.083 Uiso 1 1 calc GR . .
O18 O 0.7073(8) 0.5761(7) 0.4976(6) 0.071(5) Uani 0.5 1 d . . .
H18A H 0.6784 0.5903 0.4869 0.106 Uiso 0.5 1 d G . .
H18B H 0.7101 0.5503 0.4870 0.106 Uiso 0.5 1 d G . .
O17 O 0.3431(18) 0.5109(13) 0.3140(10) 0.150(13) Uani 0.5 1 d . . .
H17 H 0.3276 0.5337 0.3231 0.225 Uiso 0.5 1 d R . .
C16 C 0.4081(13) 0.5019(7) 0.3353(9) 0.063(7) Uani 0.5 1 d . . .
H16A H 0.4384 0.5182 0.3211 0.095 Uiso 0.5 1 d R . .
H16B H 0.4173 0.4704 0.3348 0.095 Uiso 0.5 1 d R . .
H16C H 0.4066 0.5120 0.3626 0.095 Uiso 0.5 1 d R . .
O15 O 0.2528(11) 0.5156(8) 0.3775(10) 0.141(16) Uani 0.5 1 d . . .
H15 H 0.2499 0.4904 0.3871 0.212 Uiso 0.5 1 calc R . .
C14 C 0.1963(7) 0.5301(6) 0.3641(5) 0.038(4) Uani 0.5 1 d . . .
H14A H 0.1817 0.5105 0.3434 0.057 Uiso 0.5 1 d R . .
H14B H 0.1994 0.5601 0.3538 0.057 Uiso 0.5 1 d R . .
H14C H 0.1693 0.5297 0.3864 0.057 Uiso 0.5 1 d R . .
O11 O 0.6683(13) 0.6616(10) 0.5097(12) 0.136(12) Uani 0.5 1 d . . .
H11 H 0.6686 0.6355 0.5177 0.204 Uiso 0.5 1 calc R . .
C10 C 0.6185(12) 0.6697(12) 0.4922(9) 0.078(8) Uani 0.5 1 d . . .
H10A H 0.6154 0.6522 0.4681 0.118 Uiso 0.5 1 d R . .
H10B H 0.6162 0.7010 0.4857 0.118 Uiso 0.5 1 d R . .
H10C H 0.5864 0.6619 0.5100 0.118 Uiso 0.5 1 d R . .
O13 O 0.7096(16) 0.5548(8) 0.4180(8) 0.117(10) Uani 0.5 1 d . . .
H13 H 0.7008 0.5622 0.4409 0.175 Uiso 0.5 1 calc R . .
C12 C 0.7000(17) 0.5897(10) 0.3928(8) 0.083(9) Uani 0.5 1 d . . .
H12A H 0.6709 0.5811 0.3731 0.124 Uiso 0.5 1 d R . .
H12B H 0.7370 0.5970 0.3797 0.124 Uiso 0.5 1 d R . .
H12C H 0.6858 0.6155 0.4072 0.124 Uiso 0.5 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
O2C Zn1 O2C 102.6(4) 8_554 11_654
O2C Zn1 N2C 110.8(3) 8_554 2_765
O2C Zn1 N2C 117.3(3) 11_654 2_765
O2C Zn1 N2C 117.3(3) 8_554 .
O2C Zn1 N2C 110.8(3) 11_654 .
N2C Zn1 N2C 98.9(4) 2_765 .
C7C O2C Zn1 128.2(6) . 15_645
N2C N1C H1C 124.1 . .
C5'C N1C H1C 124.1 . .
C5'C N1C N2C 111.9(7) . .
N1C N2C Zn1 115.5(6) . .
C3'C N2C Zn1 135.9(6) . .
C3'C N2C N1C 105.4(7) . .
C2C C1C C6C 118.9(8) . .
C2C C1C C7C 121.3(8) . .
C6C C1C C7C 119.8(8) . .
C1C C2C H2C 120.2 . .
C1C C2C C3C 119.5(8) . .
C3C C2C H2C 120.2 . .
N2C C3'C C4'C 110.9(8) . .
N2C C3'C C31C 121.4(8) . .
C4'C C3'C C31C 127.8(8) . .
C2C C3C H3C 119.4 . .
C4C C3C C2C 121.1(9) . .
C4C C3C H3C 119.4 . .
C3'C C4'C C4C 128.6(8) . .
C3'C C4'C C5'C 105.2(8) . .
C5'C C4'C C4C 126.2(8) . .
C3C C4C C4'C 120.5(8) . .
C3C C4C C5C 118.5(9) . .
C5C C4C C4'C 120.9(8) . .
N1C C5'C C4'C 106.6(8) . .
N1C C5'C C51C 122.4(8) . .
C4'C C5'C C51C 131.0(8) . .
C4C C5C H5C 119.9 . .
C6C C5C C4C 120.2(9) . .
C6C C5C H5C 119.9 . .
C1C C6C H6C 119.2 . .
C5C C6C C1C 121.7(9) . .
C5C C6C H6C 119.2 . .
O1C C7C O2C 125.1(8) . .
O1C C7C C1C 119.0(8) . .
O2C C7C C1C 115.9(8) . .
C3'C C31C H31G 109.5 . .
C3'C C31C H31H 109.5 . .
C3'C C31C H31I 109.5 . .
H31G C31C H31H 109.5 . .
H31G C31C H31I 109.5 . .
H31H C31C H31I 109.5 . .
C5'C C51C H51G 109.5 . .
C5'C C51C H51H 109.5 . .
C5'C C51C H51I 109.5 . .
H51G C51C H51H 109.5 . .
H51G C51C H51I 109.5 . .
H51H C51C H51I 109.5 . .
O1D Zn2 O1D 107.0(5) 4_565 15_545
O1D Zn2 N2D 111.4(3) 15_545 .
O1D Zn2 N2D 106.9(3) 4_565 .
O1D Zn2 N2D 111.4(3) 4_565 2_665
O1D Zn2 N2D 106.9(3) 15_545 2_665
N2D Zn2 N2D 113.1(4) . 2_665
C7D O1D Zn2 131.2(6) . 11_554
N2D N1D H1D 123.7 . .
C5'D N1D H1D 123.7 . .
C5'D N1D N2D 112.6(7) . .
N1D N2D Zn2 120.3(6) . .
C3'D N2D Zn2 134.0(6) . .
C3'D N2D N1D 105.5(7) . .
C2D C1D C6D 118.7(8) . .
C2D C1D C7D 121.6(8) . .
C6D C1D C7D 119.7(8) . .
C1D C2D H2D 119.6 . .
C1D C2D C3D 120.9(9) . .
C3D C2D H2D 119.6 . .
N2D C3'D C4'D 110.9(8) . .
N2D C3'D C31D 120.8(8) . .
C4'D C3'D C31D 128.2(8) . .
C2D C3D H3D 119.8 . .
C2D C3D C4D 120.4(9) . .
C4D C3D H3D 119.8 . .
C3'D C4'D C4D 128.9(8) . .
C3'D C4'D C5'D 105.0(8) . .
C5'D C4'D C4D 126.2(8) . .
C3D C4D C4'D 120.7(8) . .
C5D C4D C3D 117.9(8) . .
C5D C4D C4'D 121.4(8) . .
N1D C5'D C4'D 106.0(8) . .
N1D C5'D C51D 122.9(8) . .
C4'D C5'D C51D 131.0(9) . .
C4D C5D H5D 119.1 . .
C6D C5D C4D 121.8(8) . .
C6D C5D H5D 119.1 . .
C1D C6D H6D 119.9 . .
C5D C6D C1D 120.2(8) . .
C5D C6D H6D 119.9 . .
O1D C7D C1D 115.5(8) . .
O2D C7D O1D 125.3(8) . .
O2D C7D C1D 119.2(8) . .
C3'D C31D H31J 109.5 . .
C3'D C31D H31K 109.5 . .
C3'D C31D H31L 109.5 . .
H31J C31D H31K 109.5 . .
H31J C31D H31L 109.5 . .
H31K C31D H31L 109.5 . .
C5'D C51D H51J 109.5 . .
C5'D C51D H51K 109.5 . .
C5'D C51D H51L 109.5 . .
H51J C51D H51K 109.5 . .
H51J C51D H51L 109.5 . .
H51K C51D H51L 109.5 . .
O1A Zn3 N2A 109.6(3) 11_654 .
O1A Zn3 N2B 106.5(3) 11_654 .
O2B Zn3 O1A 105.6(3) 3_655 11_654
O2B Zn3 N2A 111.9(3) 3_655 .
O2B Zn3 N2B 113.8(3) 3_655 .
N2B Zn3 N2A 109.3(3) . .
C7A O1A Zn3 133.6(6) . 15_645
C7B O2B Zn3 127.1(6) . 7_644
N2A N1A H1A 124.1 . .
C5'A N1A H1A 124.1 . .
C5'A N1A N2A 111.8(8) . .
N2B N1B H1B 124.2 . .
C5'B N1B H1B 124.2 . .
C5'B N1B N2B 111.6(7) . .
N1A N2A Zn3 118.6(6) . .
C3'A N2A Zn3 134.7(6) . .
C3'A N2A N1A 105.9(7) . .
N1B N2B Zn3 120.1(6) . .
C3'B N2B Zn3 133.7(7) . .
C3'B N2B N1B 106.0(7) . .
C2A C1A C7A 120.5(8) . .
C6A C1A C2A 118.2(8) . .
C6A C1A C7A 121.3(8) . .
C2B C1B C6B 118.0(8) . .
C2B C1B C7B 122.7(8) . .
C6B C1B C7B 119.3(8) . .
C1A C2A H2A 119.6 . .
C3A C2A C1A 120.9(8) . .
C3A C2A H2A 119.6 . .
C1B C2B H2B 118.7 . .
C3B C2B C1B 122.6(8) . .
C3B C2B H2B 118.7 . .
N2A C3'A C4'A 109.4(8) . .
N2A C3'A C31A 121.5(8) . .
C4'A C3'A C31A 129.1(9) . .
N2B C3'B C4'B 111.0(8) . .
N2B C3'B C31B 120.6(9) . .
C4'B C3'B C31B 128.2(9) . .
C2A C3A H3A 119.6 . .
C2A C3A C4A 120.9(8) . .
C4A C3A H3A 119.6 . .
C2B C3B H3B 119.9 . .
C2B C3B C4B 120.3(8) . .
C4B C3B H3B 119.9 . .
C3'A C4'A C4A 128.6(9) . .
C3'A C4'A C5'A 106.7(9) . .
C5'A C4'A C4A 124.6(9) . .
C4B C4'B C3'B 127.5(9) . .
C5'B C4'B C3'B 103.6(8) . .
C5'B C4'B C4B 128.7(9) . .
C3A C4A C4'A 121.1(8) . .
C5A C4A C3A 118.3(8) . .
C5A C4A C4'A 120.6(8) . .
C3B C4B C4'B 120.6(8) . .
C5B C4B C3B 117.3(8) . .
C5B C4B C4'B 122.1(8) . .
N1A C5'A C4'A 106.2(9) . .
N1A C5'A C51A 121.2(9) . .
C4'A C5'A C51A 132.5(9) . .
N1B C5'B C4'B 107.9(8) . .
N1B C5'B C51B 121.2(8) . .
C4'B C5'B C51B 130.9(9) . .
C4A C5A H5A 119.7 . .
C6A C5A C4A 120.7(9) . .
C6A C5A H5A 119.7 . .
C4B C5B H5B 118.7 . .
C4B C5B C6B 122.5(9) . .
C6B C5B H5B 118.8 . .
C1A C6A H6A 119.5 . .
C5A C6A C1A 121.1(9) . .
C5A C6A H6A 119.5 . .
C1B C6B H6B 120.3 . .
C5B C6B C1B 119.3(9) . .
C5B C6B H6B 120.3 . .
O1A C7A C1A 115.6(8) . .
O2A C7A O1A 125.3(8) . .
O2A C7A C1A 119.0(8) . .
O1B C7B O2B 124.6(9) . .
O1B C7B C1B 118.7(8) . .
O2B C7B C1B 116.6(8) . .
C3'A C31A H31A 109.5 . .
C3'A C31A H31B 109.5 . .
C3'A C31A H31C 109.5 . .
H31A C31A H31B 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C3'B C31B H31D 109.5 . .
C3'B C31B H31E 109.5 . .
C3'B C31B H31F 109.5 . .
H31D C31B H31E 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C5'A C51A H51A 109.5 . .
C5'A C51A H51B 109.5 . .
C5'A C51A H51C 109.5 . .
H51A C51A H51B 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
C5'B C51B H51D 109.5 . .
C5'B C51B H51E 109.5 . .
C5'B C51B H51F 109.5 . .
H51D C51B H51E 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
H18A O18 H18B 109.5 . .
C16 O17 H17 110.4 . .
O17 C16 H16A 109.1 . .
O17 C16 H16B 110.0 . .
O17 C16 H16C 109.3 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 O15 H15 109.5 . .
O15 C14 H14A 110.4 . .
O15 C14 H14B 109.6 . .
O15 C14 H14C 108.4 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 O11 H11 109.5 . .
O11 C10 H10A 110.1 . .
O11 C10 H10B 109.5 . .
O11 C10 H10C 108.8 . .
H10A C10 H10B 109.4 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 O13 H13 109.5 . .
O13 C12 H12A 109.1 . .
O13 C12 H12B 108.6 . .
O13 C12 H12C 110.8 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2C 1.938(6) 8_554
Zn1 O2C 1.938(6) 11_654
Zn1 N2C 2.044(8) 2_765
Zn1 N2C 2.044(8) .
O1C C7C 1.226(12) .
O2C Zn1 1.938(6) 15_645
O2C C7C 1.275(12) .
N1C H1C 0.8600 .
N1C N2C 1.368(11) .
N1C C5'C 1.321(12) .
N2C C3'C 1.336(12) .
C1C C2C 1.384(13) .
C1C C6C 1.394(13) .
C1C C7C 1.516(12) .
C2C H2C 0.9300 .
C2C C3C 1.404(14) .
C3'C C4'C 1.379(12) .
C3'C C31C 1.496(12) .
C3C H3C 0.9300 .
C3C C4C 1.392(13) .
C4'C C4C 1.493(12) .
C4'C C5'C 1.412(13) .
C4C C5C 1.394(13) .
C5'C C51C 1.493(14) .
C5C H5C 0.9300 .
C5C C6C 1.373(13) .
C6C H6C 0.9300 .
C31C H31G 0.9600 .
C31C H31H 0.9600 .
C31C H31I 0.9600 .
C51C H51G 0.9600 .
C51C H51H 0.9600 .
C51C H51I 0.9600 .
Zn2 O1D 1.955(7) 4_565
Zn2 O1D 1.955(7) 15_545
Zn2 N2D 1.976(7) .
Zn2 N2D 1.976(7) 2_665
O1D Zn2 1.955(7) 11_554
O1D C7D 1.276(11) .
O2D C7D 1.236(11) .
N1D H1D 0.8600 .
N1D N2D 1.358(10) .
N1D C5'D 1.335(12) .
N2D C3'D 1.332(11) .
C1D C2D 1.381(13) .
C1D C6D 1.389(13) .
C1D C7D 1.496(12) .
C2D H2D 0.9300 .
C2D C3D 1.385(14) .
C3'D C4'D 1.396(13) .
C3'D C31D 1.500(13) .
C3D H3D 0.9300 .
C3D C4D 1.396(13) .
C4'D C4D 1.466(13) .
C4'D C5'D 1.410(13) .
C4D C5D 1.382(13) .
C5'D C51D 1.485(13) .
C5D H5D 0.9300 .
C5D C6D 1.372(13) .
C6D H6D 0.9300 .
C31D H31J 0.9600 .
C31D H31K 0.9600 .
C31D H31L 0.9600 .
C51D H51J 0.9600 .
C51D H51K 0.9600 .
C51D H51L 0.9600 .
Zn3 O1A 1.947(6) 11_654
Zn3 O2B 1.939(6) 3_655
Zn3 N2A 1.997(7) .
Zn3 N2B 1.988(7) .
O1A Zn3 1.947(6) 15_645
O1A C7A 1.284(11) .
O1B C7B 1.264(12) .
O2A C7A 1.258(11) .
O2B Zn3 1.939(6) 7_644
O2B C7B 1.276(12) .
N1A H1A 0.8600 .
N1A N2A 1.351(11) .
N1A C5'A 1.334(13) .
N1B H1B 0.8600 .
N1B N2B 1.373(11) .
N1B C5'B 1.344(12) .
N2A C3'A 1.343(11) .
N2B C3'B 1.325(12) .
C1A C2A 1.403(13) .
C1A C6A 1.386(13) .
C1A C7A 1.484(13) .
C1B C2B 1.378(13) .
C1B C6B 1.424(13) .
C1B C7B 1.488(13) .
C2A H2A 0.9300 .
C2A C3A 1.375(13) .
C2B H2B 0.9300 .
C2B C3B 1.375(13) .
C3'A C4'A 1.380(14) .
C3'A C31A 1.496(13) .
C3'B C4'B 1.439(14) .
C3'B C31B 1.473(14) .
C3A H3A 0.9300 .
C3A C4A 1.395(13) .
C3B H3B 0.9300 .
C3B C4B 1.420(12) .
C4'A C4A 1.499(12) .
C4'A C5'A 1.384(14) .
C4'B C4B 1.437(13) .
C4'B C5'B 1.401(13) .
C4A C5A 1.394(13) .
C4B C5B 1.389(13) .
C5'A C51A 1.513(15) .
C5'B C51B 1.482(14) .
C5A H5A 0.9300 .
C5A C6A 1.386(13) .
C5B H5B 0.9300 .
C5B C6B 1.390(14) .
C6A H6A 0.9300 .
C6B H6B 0.9300 .
C31A H31A 0.9600 .
C31A H31B 0.9600 .
C31A H31C 0.9600 .
C31B H31D 0.9600 .
C31B H31E 0.9600 .
C31B H31F 0.9600 .
C51A H51A 0.9600 .
C51A H51B 0.9600 .
C51A H51C 0.9600 .
C51B H51D 0.9600 .
C51B H51E 0.9600 .
C51B H51F 0.9600 .
O18 H18A 0.8500 .
O18 H18B 0.8500 .
O17 H17 0.8198 .
O17 C16 1.64(4) .
C16 H16A 0.9600 .
C16 H16B 0.9596 .
C16 H16C 0.9593 .
O15 H15 0.8200 .
O15 C14 1.41(3) .
C14 H14A 0.9600 .
C14 H14B 0.9602 .
C14 H14C 0.9597 .
O11 H11 0.8200 .
O11 C10 1.28(4) .
C10 H10A 0.9598 .
C10 H10B 0.9601 .
C10 H10C 0.9597 .
O13 H13 0.8200 .
O13 C12 1.35(3) .
C12 H12A 0.9600 .
C12 H12B 0.9602 .
C12 H12C 0.9602 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Zn1 O2C C7C O1C 4.1(14) 15_645
Zn1 O2C C7C C1C -174.7(5) 15_645
Zn1 N2C C3'C C4'C 159.8(7) .
Zn1 N2C C3'C C31C -19.7(14) .
N1C N2C C3'C C4'C 1.9(10) .
N1C N2C C3'C C31C -177.5(8) .
N2C N1C C5'C C4'C 1.8(10) .
N2C N1C C5'C C51C -178.2(8) .
N2C C3'C C4'C C4C -179.4(8) .
N2C C3'C C4'C C5'C -0.9(10) .
C1C C2C C3C C4C -2.1(15) .
C2C C1C C6C C5C 2.7(14) .
C2C C1C C7C O1C 164.6(9) .
C2C C1C C7C O2C -16.4(12) .
C2C C3C C4C C4'C -177.8(9) .
C2C C3C C4C C5C 1.9(14) .
C3'C C4'C C4C C3C -69.1(13) .
C3'C C4'C C4C C5C 111.2(11) .
C3'C C4'C C5'C N1C -0.6(10) .
C3'C C4'C C5'C C51C 179.5(10) .
C3C C4C C5C C6C 0.5(13) .
C4'C C4C C5C C6C -179.8(8) .
C4C C4'C C5'C N1C 178.0(8) .
C4C C4'C C5'C C51C -2.0(16) .
C4C C5C C6C C1C -2.8(14) .
C5'C N1C N2C Zn1 -165.5(6) .
C5'C N1C N2C C3'C -2.4(10) .
C5'C C4'C C4C C3C 112.7(11) .
C5'C C4'C C4C C5C -67.0(12) .
C6C C1C C2C C3C -0.2(14) .
C6C C1C C7C O1C -16.9(12) .
C6C C1C C7C O2C 162.1(8) .
C7C C1C C2C C3C 178.3(8) .
C7C C1C C6C C5C -175.9(8) .
C31C C3'C C4'C C4C 0.0(15) .
C31C C3'C C4'C C5'C 178.5(9) .
Zn2 O1D C7D O2D -12.1(15) 11_554
Zn2 O1D C7D C1D 169.0(6) 11_554
Zn2 N2D C3'D C4'D -176.0(7) .
Zn2 N2D C3'D C31D 5.9(14) .
N1D N2D C3'D C4'D -1.8(10) .
N1D N2D C3'D C31D -179.9(9) .
N2D N1D C5'D C4'D 0.8(11) .
N2D N1D C5'D C51D -177.3(10) .
N2D C3'D C4'D C4D -177.5(9) .
N2D C3'D C4'D C5'D 2.2(10) .
C1D C2D C3D C4D -0.6(16) .
C2D C1D C6D C5D -3.9(13) .
C2D C1D C7D O1D 13.5(13) .
C2D C1D C7D O2D -165.5(9) .
C2D C3D C4D C4'D 179.0(9) .
C2D C3D C4D C5D -1.6(14) .
C3'D C4'D C4D C3D 133.0(11) .
C3'D C4'D C4D C5D -46.3(14) .
C3'D C4'D C5'D N1D -1.8(10) .
C3'D C4'D C5'D C51D 176.2(12) .
C3D C4D C5D C6D 1.0(13) .
C4'D C4D C5D C6D -179.6(8) .
C4D C4'D C5'D N1D 178.0(9) .
C4D C4'D C5'D C51D -4.1(18) .
C4D C5D C6D C1D 1.8(13) .
C5'D N1D N2D Zn2 175.8(6) .
C5'D N1D N2D C3'D 0.6(10) .
C5'D C4'D C4D C3D -46.7(14) .
C5'D C4'D C4D C5D 134.0(10) .
C6D C1D C2D C3D 3.3(14) .
C6D C1D C7D O1D -166.8(8) .
C6D C1D C7D O2D 14.2(13) .
C7D C1D C2D C3D -176.9(9) .
C7D C1D C6D C5D 176.3(8) .
C31D C3'D C4'D C4D 0.4(17) .
C31D C3'D C4'D C5'D -179.8(10) .
Zn3 O1A C7A O2A 10.7(14) 15_645
Zn3 O1A C7A C1A -167.3(6) 15_645
Zn3 O2B C7B O1B 5.4(14) 7_644
Zn3 O2B C7B C1B -173.2(6) 7_644
Zn3 N2A C3'A C4'A 170.3(7) .
Zn3 N2A C3'A C31A -9.6(14) .
Zn3 N2B C3'B C4'B 175.4(7) .
Zn3 N2B C3'B C31B -9.3(15) .
N1A N2A C3'A C4'A 0.8(11) .
N1A N2A C3'A C31A -179.1(9) .
N1B N2B C3'B C4'B 0.7(11) .
N1B N2B C3'B C31B 176.1(10) .
N2A N1A C5'A C4'A 1.3(12) .
N2A N1A C5'A C51A 177.8(10) .
N2A C3'A C4'A C4A 176.1(10) .
N2A C3'A C4'A C5'A -0.1(12) .
N2B N1B C5'B C4'B 0.0(11) .
N2B N1B C5'B C51B 179.5(9) .
N2B C3'B C4'B C4B -176.6(9) .
N2B C3'B C4'B C5'B -0.7(11) .
C1A C2A C3A C4A -2.4(14) .
C1B C2B C3B C4B -0.7(14) .
C2A C1A C6A C5A 0.0(14) .
C2A C1A C7A O1A 13.4(13) .
C2A C1A C7A O2A -164.7(9) .
C2A C3A C4A C4'A -178.4(9) .
C2A C3A C4A C5A 1.7(14) .
C2B C1B C6B C5B -0.1(15) .
C2B C1B C7B O1B 174.7(9) .
C2B C1B C7B O2B -6.6(13) .
C2B C3B C4B C4'B -176.4(9) .
C2B C3B C4B C5B 1.7(14) .
C3'A C4'A C4A C3A -125.0(11) .
C3'A C4'A C4A C5A 54.9(16) .
C3'A C4'A C5'A N1A -0.7(12) .
C3'A C4'A C5'A C51A -176.7(12) .
C3'B C4'B C4B C3B -137.9(10) .
C3'B C4'B C4B C5B 44.1(16) .
C3'B C4'B C5'B N1B 0.4(10) .
C3'B C4'B C5'B C51B -179.0(11) .
C3A C4A C5A C6A -0.3(15) .
C3B C4B C5B C6B -2.0(17) .
C4'A C4A C5A C6A 179.8(9) .
C4'B C4B C5B C6B 176.1(10) .
C4A C4'A C5'A N1A -177.0(10) .
C4A C4'A C5'A C51A 7(2) .
C4A C5A C6A C1A -0.6(16) .
C4B C4'B C5'B N1B 176.2(9) .
C4B C4'B C5'B C51B -3.1(18) .
C4B C5B C6B C1B 1.2(17) .
C5'A N1A N2A Zn3 -172.8(7) .
C5'A N1A N2A C3'A -1.3(11) .
C5'A C4'A C4A C3A 50.5(15) .
C5'A C4'A C4A C5A -129.6(12) .
C5'B N1B N2B Zn3 -176.0(6) .
C5'B N1B N2B C3'B -0.5(10) .
C5'B C4'B C4B C3B 47.2(15) .
C5'B C4'B C4B C5B -130.9(12) .
C6A C1A C2A C3A 1.5(14) .
C6A C1A C7A O1A -168.8(9) .
C6A C1A C7A O2A 13.1(13) .
C6B C1B C2B C3B -0.1(14) .
C6B C1B C7B O1B -8.1(13) .
C6B C1B C7B O2B 170.5(9) .
C7A C1A C2A C3A 179.4(9) .
C7A C1A C6A C5A -177.9(9) .
C7B C1B C2B C3B 177.0(8) .
C7B C1B C6B C5B -177.4(9) .
C31A C3'A C4'A C4A -4.0(18) .
C31A C3'A C4'A C5'A 179.8(10) .
C31B C3'B C4'B C4B 8.5(17) .
C31B C3'B C4'B C5'B -175.6(11) .
