#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:49:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041326.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_7041326
loop_
_publ_author_name
'Zavakhina, Marina S.'
'Yushina, Irina V.'
'Samsonenko, Denis G.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
'Argent, Stephen P.'
'Blake, Alexander J.'
'Schröder, Martin'
_publ_section_title
;
 Halochromic coordination polymers based on a triarylmethane dye for
 reversible detection of acids.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              465
_journal_page_last               470
_journal_paper_doi               10.1039/c6dt03969c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C73 H66 Cl6 O27 Zn3'
_chemical_formula_weight         1784.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-17 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   36.5743(5)
_cell_length_b                   36.5743(5)
_cell_length_c                   52.9725(16)
_cell_measurement_reflns_used    25898
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.06
_cell_measurement_theta_min      2.78
_cell_volume                     70860(3)
_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    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2612
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            225414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         74.586
_diffrn_reflns_theta_min         2.827
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.212
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             29184
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.630
_refine_diff_density_min         -2.557
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         17934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.782
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.2093
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4662
_refine_ls_wR_factor_ref         0.4890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12524
_reflns_number_total             17934
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6dt03969c2.cif
_cod_data_source_block           ruspai2
_cod_depositor_comments
'Adding full bibliography for 7041325--7041326.cif.'
_cod_database_code               7041326
_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_min   0.644
_shelx_estimated_absorpt_t_max   0.719
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, 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
Zn1 Zn 0.49924(4) 0.38371(4) 0.43368(2) 0.0494(4) Uani 1 1 d . .
Zn2 Zn 0.72539(4) 0.21002(5) 0.54538(3) 0.0589(4) Uani 1 1 d . .
Zn3 Zn 0.70825(6) 0.25715(6) 0.49527(3) 0.0723(5) Uani 1 1 d . .
O21M O 0.7404(3) 0.2265(3) 0.58200(16) 0.073(2) Uani 1 1 d . .
O22M O 0.7079(3) 0.1945(4) 0.5048(3) 0.113(5) Uani 1 1 d . .
H22A H 0.6839 0.1832 0.5038 0.136 Uiso 1 1 calc R U
H22B H 0.7259 0.1804 0.4956 0.136 Uiso 1 1 calc R U
O31M O 0.6754(3) 0.2492(3) 0.4635(2) 0.087(3) Uani 1 1 d . .
O32M O 0.7094(3) 0.3161(3) 0.4932(2) 0.090(3) Uani 1 1 d . .
O33M O 0.7545(3) 0.2529(3) 0.47403(14) 0.067(2) Uani 1 1 d . .
H33M H 0.7568 0.2749 0.4636 0.080 Uiso 1 1 calc R U
O11 O 0.5216(3) 0.3348(2) 0.44278(14) 0.074(3) Uani 1 1 d . .
O12 O 0.5510(7) 0.2943(3) 0.4658(2) 0.156(9) Uani 1 1 d . .
O13 O 0.5426(2) 0.4068(2) 0.45531(12) 0.0531(16) Uani 1 1 d . .
O14 O 0.6637(3) 0.2639(3) 0.51759(19) 0.092(4) Uani 1 1 d . .
O15 O 0.6734(2) 0.2250(2) 0.54952(14) 0.0590(19) Uani 1 1 d . .
O16 O 0.6233(2) 0.2190(2) 0.58307(14) 0.0598(19) Uani 1 1 d . .
H16 H 0.6404 0.2123 0.5742 0.090 Uiso 1 1 calc R U
C101 C 0.5404(6) 0.3262(3) 0.4617(2) 0.084(5) Uani 1 1 d . .
C102 C 0.5493(4) 0.3538(3) 0.48186(19) 0.065(3) Uani 1 1 d . .
C103 C 0.5506(3) 0.3935(3) 0.47663(17) 0.050(2) Uani 1 1 d . .
C104 C 0.5591(3) 0.4191(3) 0.49723(17) 0.047(2) Uani 1 1 d . .
C105 C 0.5651(3) 0.4059(3) 0.52067(18) 0.053(2) Uani 1 1 d . .
H105 H 0.5697 0.4223 0.5337 0.064 Uiso 1 1 calc R U
C106 C 0.5645(3) 0.3666(3) 0.52620(18) 0.055(3) Uani 1 1 d . .
C107 C 0.5586(4) 0.3427(3) 0.50563(19) 0.063(3) Uani 1 1 d . .
H107 H 0.5611 0.3177 0.5085 0.076 Uiso 1 1 calc R U
C108 C 0.5622(4) 0.4588(3) 0.4910(2) 0.057(3) Uani 1 1 d . .
H10A H 0.5567 0.4624 0.4734 0.086 Uiso 1 1 calc R U
H10B H 0.5867 0.4670 0.4944 0.086 Uiso 1 1 calc R U
H10C H 0.5453 0.4725 0.5011 0.086 Uiso 1 1 calc R U
C109 C 0.5698(3) 0.3541(3) 0.55027(17) 0.050(2) Uani 1 1 d . .
C110 C 0.5811(3) 0.3167(3) 0.55652(17) 0.048(2) Uani 1 1 d . .
C111 C 0.5661(3) 0.2985(3) 0.57741(17) 0.049(2) Uani 1 1 d . .
H111 H 0.5467 0.3093 0.5861 0.059 Uiso 1 1 calc R U
C112 C 0.5793(3) 0.2648(3) 0.58558(18) 0.051(2) Uani 1 1 d . .
C113 C 0.6087(3) 0.2497(3) 0.57331(17) 0.047(2) Uani 1 1 d . .
C114 C 0.6245(3) 0.2673(3) 0.55208(19) 0.055(3) Uani 1 1 d . .
C115 C 0.6091(4) 0.3001(4) 0.5435(2) 0.071(4) Uani 1 1 d . .
H115 H 0.6180 0.3108 0.5288 0.085 Uiso 1 1 calc R U
C116 C 0.5657(5) 0.2462(4) 0.6087(3) 0.085(5) Uani 1 1 d . .
H11A H 0.5455 0.2597 0.6155 0.128 Uiso 1 1 calc R U
H11B H 0.5850 0.2449 0.6210 0.128 Uiso 1 1 calc R U
H11C H 0.5578 0.2219 0.6045 0.128 Uiso 1 1 calc R U
C117 C 0.6568(4) 0.2507(3) 0.5388(2) 0.065(3) Uani 1 1 d . .
C118 C 0.5672(3) 0.3795(3) 0.57278(18) 0.052(2) Uani 1 1 d . .
C119 C 0.5354(3) 0.3899(3) 0.58320(19) 0.052(2) Uani 1 1 d . .
C120 C 0.5326(4) 0.4090(3) 0.6054(2) 0.065(3) Uani 1 1 d . .
H120 H 0.5098 0.4142 0.6124 0.078 Uiso 1 1 calc R U
C121 C 0.5651(4) 0.4206(4) 0.6171(2) 0.071(3) Uani 1 1 d . .
H121 H 0.5642 0.4345 0.6318 0.085 Uiso 1 1 calc R U
C122 C 0.5987(4) 0.4111(3) 0.6064(2) 0.065(3) Uani 1 1 d . .
H122 H 0.6205 0.4181 0.6141 0.078 Uiso 1 1 calc R U
C123 C 0.5991(3) 0.3912(3) 0.58431(19) 0.054(2) Uani 1 1 d . .
Cl11 Cl 0.49417(9) 0.37563(10) 0.56975(6) 0.0696(8) Uani 1 1 d . .
Cl12 Cl 0.64135(8) 0.38029(10) 0.57088(6) 0.0707(8) Uani 1 1 d . .
O21 O 0.4520(3) 0.3628(2) 0.41912(14) 0.064(2) Uani 1 1 d . .
O22 O 0.3941(3) 0.3482(3) 0.41797(15) 0.072(2) Uani 1 1 d . .
O23 O 0.4697(2) 0.3886(2) 0.46811(12) 0.0543(17) Uani 1 1 d . .
O24 O 0.2630(3) 0.3333(3) 0.4559(2) 0.086(3) Uani 1 1 d . .
O25 O 0.2134(2) 0.3474(3) 0.43504(19) 0.072(2) Uani 1 1 d . .
O26 O 0.2038(2) 0.4130(2) 0.41908(14) 0.0606(19) Uani 1 1 d . .
H26 H 0.1995 0.3912 0.4209 0.091 Uiso 1 1 calc R U
C201 C 0.4199(3) 0.3655(3) 0.42705(18) 0.055(2) Uani 1 1 d . .
C202 C 0.4113(3) 0.3923(3) 0.44857(16) 0.053(2) Uani 1 1 d . .
C203 C 0.4386(3) 0.4017(3) 0.46762(16) 0.047(2) Uani 1 1 d . .
C204 C 0.4280(3) 0.4278(3) 0.48710(16) 0.048(2) Uani 1 1 d . .
C205 C 0.3950(3) 0.4443(3) 0.48586(16) 0.049(2) Uani 1 1 d . .
H205 H 0.3894 0.4624 0.4976 0.058 Uiso 1 1 calc R U
C206 C 0.3681(3) 0.4348(3) 0.46706(17) 0.052(2) Uani 1 1 d . .
C207 C 0.3780(3) 0.4077(3) 0.44903(16) 0.050(2) Uani 1 1 d . .
H207 H 0.3608 0.4005 0.4371 0.059 Uiso 1 1 calc R U
C208 C 0.4562(3) 0.4354(4) 0.50748(19) 0.062(3) Uani 1 1 d . .
H20A H 0.4774 0.4204 0.5047 0.093 Uiso 1 1 calc R U
H20B H 0.4460 0.4299 0.5237 0.093 Uiso 1 1 calc R U
H20C H 0.4632 0.4607 0.5069 0.093 Uiso 1 1 calc R U
C209 C 0.3354(3) 0.4527(3) 0.46626(17) 0.053(2) Uani 1 1 d . .
C210 C 0.3031(3) 0.4407(3) 0.45216(18) 0.053(2) Uani 1 1 d . .
C211 C 0.2799(3) 0.4672(3) 0.44120(16) 0.053(2) Uani 1 1 d . .
H211 H 0.2870 0.4916 0.4420 0.064 Uiso 1 1 calc R U
C212 C 0.2473(3) 0.4588(3) 0.42936(17) 0.053(2) Uani 1 1 d . .
C213 C 0.2362(3) 0.4209(3) 0.42938(18) 0.052(2) Uani 1 1 d . .
C214 C 0.2585(3) 0.3943(3) 0.4413(2) 0.058(3) Uani 1 1 d . .
C215 C 0.2918(3) 0.4051(3) 0.45212(19) 0.056(2) Uani 1 1 d . .
H215 H 0.3067 0.3874 0.4595 0.067 Uiso 1 1 calc R U
C216 C 0.2219(3) 0.4870(3) 0.4190(2) 0.058(3) Uani 1 1 d . .
H21A H 0.2009 0.4752 0.4117 0.087 Uiso 1 1 calc R U
H21B H 0.2343 0.5010 0.4062 0.087 Uiso 1 1 calc R U
H21C H 0.2141 0.5030 0.4323 0.087 Uiso 1 1 calc R U
C217 C 0.2443(4) 0.3561(3) 0.4441(2) 0.063(3) Uani 1 1 d . .
C218 C 0.3306(3) 0.4877(3) 0.48070(17) 0.050(2) Uani 1 1 d . .
C219 C 0.3077(3) 0.4888(4) 0.50193(19) 0.065(3) Uani 1 1 d . .
C220 C 0.2975(4) 0.5195(5) 0.5140(2) 0.078(4) Uani 1 1 d . .
H220 H 0.2817 0.5188 0.5278 0.093 Uiso 1 1 calc R U
C221 C 0.3124(4) 0.5542(5) 0.5045(3) 0.081(4) Uani 1 1 d . .
H221 H 0.3059 0.5762 0.5122 0.097 Uiso 1 1 calc R U
C222 C 0.3361(4) 0.5543(4) 0.4842(2) 0.069(3) Uani 1 1 d . .
H222 H 0.3459 0.5762 0.4783 0.083 Uiso 1 1 calc R U
C223 C 0.3451(3) 0.5210(4) 0.47266(17) 0.057(3) Uani 1 1 d . .
Cl21 Cl 0.29255(10) 0.44717(13) 0.51403(5) 0.0825(10) Uani 1 1 d . .
Cl22 Cl 0.37450(9) 0.52184(9) 0.44702(5) 0.0653(7) Uani 1 1 d . .
O31 O 0.5245(2) 0.3859(2) 0.39983(12) 0.0549(17) Uani 1 1 d . .
O32 O 0.5477(3) 0.4108(2) 0.36532(13) 0.069(2) Uani 1 1 d . .
O33 O 0.48498(19) 0.43895(19) 0.42709(12) 0.0467(14) Uani 1 1 d . .
O34 O 0.5763(3) 0.4969(3) 0.30134(14) 0.081(3) Uani 1 1 d . .
O35 O 0.6294(4) 0.5085(5) 0.28466(16) 0.121(6) Uani 1 1 d . .
O36 O 0.6837(3) 0.5257(3) 0.31141(15) 0.070(2) Uani 1 1 d . .
H36 H 0.6727 0.5187 0.2988 0.105 Uiso 1 1 calc R U
C301 C 0.5351(3) 0.4138(3) 0.38721(17) 0.051(2) Uani 1 1 d . .
C302 C 0.5342(3) 0.4513(3) 0.39876(15) 0.0417(18) Uani 1 1 d . .
C303 C 0.5074(3) 0.4612(3) 0.41814(17) 0.045(2) Uani 1 1 d . .
C304 C 0.5090(3) 0.4985(3) 0.42743(16) 0.0430(19) Uani 1 1 d . .
C305 C 0.5352(3) 0.5214(3) 0.41984(16) 0.046(2) Uani 1 1 d . .
H305 H 0.5364 0.5444 0.4273 0.055 Uiso 1 1 calc R U
C306 C 0.5614(3) 0.5126(2) 0.40083(15) 0.0401(17) Uani 1 1 d . .
C307 C 0.5588(3) 0.4753(3) 0.39044(16) 0.0448(19) Uani 1 1 d . .
H307 H 0.5748 0.4683 0.3777 0.054 Uiso 1 1 calc R U
C308 C 0.4794(3) 0.5097(3) 0.4465(2) 0.055(2) Uani 1 1 d . .
H30A H 0.4634 0.4894 0.4496 0.082 Uiso 1 1 calc R U
H30B H 0.4656 0.5298 0.4398 0.082 Uiso 1 1 calc R U
H30C H 0.4908 0.5170 0.4620 0.082 Uiso 1 1 calc R U
C309 C 0.5895(3) 0.5357(3) 0.39452(15) 0.0418(18) Uani 1 1 d . .
C310 C 0.6129(3) 0.5311(3) 0.37270(15) 0.0435(19) Uani 1 1 d . .
C311 C 0.6507(3) 0.5425(3) 0.37406(16) 0.046(2) Uani 1 1 d . .
H311 H 0.6594 0.5518 0.3892 0.056 Uiso 1 1 calc R U
C312 C 0.6744(3) 0.5401(3) 0.35406(18) 0.049(2) Uani 1 1 d . .
C313 C 0.6608(3) 0.5271(3) 0.33084(18) 0.054(2) Uani 1 1 d . .
C314 C 0.6241(4) 0.5168(3) 0.32831(18) 0.059(3) Uani 1 1 d . .
C315 C 0.6004(3) 0.5188(3) 0.34915(17) 0.051(2) Uani 1 1 d . .
H315 H 0.5761 0.5118 0.3473 0.061 Uiso 1 1 calc R U
C316 C 0.7129(3) 0.5544(4) 0.3555(2) 0.061(3) Uani 1 1 d . .
H31A H 0.7251 0.5501 0.3398 0.091 Uiso 1 1 calc R U
H31B H 0.7258 0.5420 0.3688 0.091 Uiso 1 1 calc R U
H31C H 0.7124 0.5801 0.3590 0.091 Uiso 1 1 calc R U
C317 C 0.6093(5) 0.5067(4) 0.3031(2) 0.080(4) Uani 1 1 d . .
C318 C 0.5976(3) 0.5683(3) 0.41044(16) 0.0436(19) Uani 1 1 d . .
C319 C 0.6140(3) 0.5649(3) 0.43389(17) 0.048(2) Uani 1 1 d . .
C320 C 0.6251(3) 0.5948(3) 0.44812(19) 0.058(3) Uani 1 1 d . .
H320 H 0.6359 0.5916 0.4638 0.069 Uiso 1 1 calc R U
C321 C 0.6195(4) 0.6299(3) 0.4382(2) 0.059(3) Uani 1 1 d . .
H321 H 0.6270 0.6504 0.4473 0.071 Uiso 1 1 calc R U
C322 C 0.6029(3) 0.6339(3) 0.4151(2) 0.060(3) Uani 1 1 d . .
H322 H 0.5988 0.6571 0.4084 0.072 Uiso 1 1 calc R U
C323 C 0.5924(3) 0.6034(3) 0.40188(17) 0.051(2) Uani 1 1 d . .
Cl31 Cl 0.62272(8) 0.52157(7) 0.44647(4) 0.0561(6) Uani 1 1 d . .
Cl32 Cl 0.56877(8) 0.61039(8) 0.37351(5) 0.0610(6) Uiso 1 1 d . .
O1 O 0.4268(5) 0.4792(5) 0.3631(3) 0.121(4) Uiso 1 1 d . .
C1 C 0.4320(8) 0.4404(8) 0.3645(5) 0.128(8) Uiso 1 1 d . .
H1A H 0.4491 0.4338 0.3777 0.154 Uiso 1 1 calc R U
H1B H 0.4402 0.4304 0.3486 0.154 Uiso 1 1 calc R U
C2 C 0.3912(9) 0.4276(9) 0.3712(6) 0.151(10) Uiso 1 1 d . .
H2A H 0.3779 0.4209 0.3560 0.181 Uiso 1 1 calc R U
H2B H 0.3915 0.4069 0.3826 0.181 Uiso 1 1 calc R U
C3 C 0.3748(8) 0.4593(7) 0.3831(5) 0.128(7) Uiso 1 1 d . .
H3A H 0.3713 0.4547 0.4010 0.153 Uiso 1 1 calc R U
H3B H 0.3511 0.4642 0.3756 0.153 Uiso 1 1 calc R U
C4 C 0.3989(7) 0.4906(7) 0.3795(5) 0.121(7) Uiso 1 1 d . .
H4A H 0.3856 0.5109 0.3722 0.145 Uiso 1 1 calc R U
H4B H 0.4092 0.4983 0.3956 0.145 Uiso 1 1 calc R U
O1W O 0.5289(3) 0.4576(3) 0.32830(15) 0.069(2) Uani 1 1 d . .
O2W O 0.5248(2) 0.3446(3) 0.36095(16) 0.068(2) Uani 1 1 d . .
O3W O 0.6476(4) 0.1550(4) 0.5012(3) 0.104(4) Uiso 1 1 d . .
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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
O11 Zn1 O13 85.5(4) . . yes
O11 Zn1 O21 95.9(4) . . yes
O11 Zn1 O23 94.4(3) . . yes
O11 Zn1 O33 169.2(4) . . yes
O21 Zn1 O13 169.1(3) . . yes
O21 Zn1 O23 85.7(3) . . yes
O21 Zn1 O33 94.9(3) . . yes
O23 Zn1 O13 83.3(3) . . yes
O31 Zn1 O11 93.5(3) . . yes
O31 Zn1 O13 97.0(3) . . yes
O31 Zn1 O21 93.8(3) . . yes
O31 Zn1 O23 172.1(3) . . yes
O31 Zn1 O33 85.9(3) . . yes
O33 Zn1 O13 83.9(3) . . yes
O33 Zn1 O23 86.3(3) . . yes
O21M Zn2 O22M 177.5(5) . . yes
O21M Zn2 O25 84.2(4) . 13 yes
O21M Zn2 C217 90.0(4) . 13 ?
O22M Zn2 O25 97.8(5) . 13 yes
O22M Zn2 C217 92.5(5) . 13 ?
O33M Zn2 O21M 98.7(4) 6_656 . yes
O33M Zn2 O22M 79.5(5) 6_656 . yes
O33M Zn2 O24 109.4(4) 6_656 13 yes
O33M Zn2 O25 167.3(4) 6_656 13 yes
O33M Zn2 C217 138.0(4) 6_656 13 ?
O15 Zn2 O21M 94.0(4) . . yes
O15 Zn2 O22M 84.6(4) . . yes
O15 Zn2 O33M 101.0(4) . 6_656 yes
O15 Zn2 O24 146.8(4) . 13 yes
O15 Zn2 O25 91.1(3) . 13 yes
O15 Zn2 C217 119.4(4) . 13 ?
O24 Zn2 O21M 94.4(5) 13 . yes
O24 Zn2 O22M 88.0(5) 13 . yes
O24 Zn2 O25 57.9(4) 13 13 yes
O24 Zn2 C217 28.6(4) 13 13 ?
O25 Zn2 C217 29.3(4) 13 13 ?
O22M Zn3 Zn3 88.3(3) . 6_656 ?
O31M Zn3 Zn3 134.2(3) . 6_656 ?
O31M Zn3 O22M 92.0(5) . . yes
O31M Zn3 O32M 96.3(5) . . yes
O31M Zn3 O33M 167.0(4) . 6_656 yes
O32M Zn3 Zn3 89.4(3) . 6_656 ?
O32M Zn3 O22M 170.5(4) . . yes
O33M Zn3 Zn3 40.9(2) 6_656 6_656 ?
O33M Zn3 Zn3 43.1(2) . 6_656 ?
O33M Zn3 O22M 76.6(4) 6_656 . yes
O33M Zn3 O22M 92.9(4) . . yes
O33M Zn3 O31M 91.2(4) . . yes
O33M Zn3 O32M 91.8(4) . . yes
O33M Zn3 O32M 95.7(4) 6_656 . yes
O33M Zn3 O33M 83.4(3) . 6_656 yes
O14 Zn3 Zn3 134.3(4) . 6_656 ?
O14 Zn3 O22M 89.3(4) . . yes
O14 Zn3 O31M 91.5(5) . . yes
O14 Zn3 O32M 85.6(4) . . yes
O14 Zn3 O33M 94.4(4) . 6_656 yes
O14 Zn3 O33M 176.4(5) . . yes
Zn2 O22M Zn3 87.6(4) . . ?
Zn2 O22M H22A 114.0 . . ?
Zn2 O22M H22B 114.0 . . ?
Zn3 O22M H22A 114.0 . . ?
Zn3 O22M H22B 114.0 . . ?
H22A O22M H22B 111.2 . . ?
Zn2 O33M Zn3 102.3(4) 6_656 6_656 ?
Zn2 O33M Zn3 130.1(5) 6_656 . ?
Zn2 O33M H33M 108.6 6_656 . ?
Zn3 O33M Zn3 96.0(3) . 6_656 ?
Zn3 O33M H33M 108.6 . . ?
Zn3 O33M H33M 108.6 6_656 . ?
C101 O11 Zn1 129.4(8) . . ?
C103 O13 Zn1 119.9(7) . . ?
C117 O14 Zn3 129.8(9) . . ?
C117 O15 Zn2 128.2(8) . . ?
C113 O16 H16 109.5 . . ?
O11 C101 C102 121.0(10) . . ?
O12 C101 O11 123.2(14) . . ?
O12 C101 C102 115.7(13) . . ?
C103 C102 C101 122.2(9) . . ?
C107 C102 C101 120.5(11) . . ?
C107 C102 C103 117.3(11) . . ?
O13 C103 C102 122.6(10) . . ?
O13 C103 C104 117.8(9) . . ?
C104 C103 C102 119.5(8) . . ?
C103 C104 C108 118.0(8) . . ?
C105 C104 C103 119.3(9) . . ?
C105 C104 C108 122.6(10) . . ?
C104 C105 H105 119.0 . . ?
C104 C105 C106 122.1(10) . . ?
C106 C105 H105 119.0 . . ?
C107 C106 C105 117.1(9) . . ?
C109 C106 C105 120.8(10) . . ?
C109 C106 C107 122.1(10) . . ?
C102 C107 C106 124.2(10) . . ?
C102 C107 H107 117.9 . . ?
C106 C107 H107 117.9 . . ?
C104 C108 H10A 109.5 . . ?
C104 C108 H10B 109.5 . . ?
C104 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C106 C109 C110 124.2(9) . . ?
C106 C109 C118 121.4(9) . . ?
C110 C109 C118 114.2(8) . . ?
C111 C110 C109 120.7(9) . . ?
C115 C110 C109 120.5(9) . . ?
C115 C110 C111 118.5(9) . . ?
C110 C111 H111 119.1 . . ?
C112 C111 C110 121.9(9) . . ?
C112 C111 H111 119.1 . . ?
C111 C112 C116 122.9(10) . . ?
C113 C112 C111 118.8(9) . . ?
C113 C112 C116 118.0(10) . . ?
O16 C113 C112 117.6(8) . . ?
O16 C113 C114 121.5(9) . . ?
C112 C113 C114 120.7(9) . . ?
C113 C114 C117 120.4(9) . . ?
C115 C114 C113 118.9(9) . . ?
C115 C114 C117 120.7(9) . . ?
C110 C115 C114 120.9(9) . . ?
C110 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C112 C116 H11A 109.5 . . ?
C112 C116 H11B 109.5 . . ?
C112 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O14 C117 O15 126.8(11) . . ?
O14 C117 C114 115.0(10) . . ?
O15 C117 C114 118.2(9) . . ?
C119 C118 C109 123.6(10) . . ?
C119 C118 C123 117.4(10) . . ?
C123 C118 C109 118.9(10) . . ?
C118 C119 C120 124.4(12) . . ?
C118 C119 Cl11 119.6(8) . . ?
C120 C119 Cl11 115.8(10) . . ?
C119 C120 H120 121.1 . . ?
C119 C120 C121 117.8(12) . . ?
C121 C120 H120 121.1 . . ?
C120 C121 H121 120.3 . . ?
C122 C121 C120 119.4(11) . . ?
C122 C121 H121 120.3 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.0(12) . . ?
C123 C122 H122 120.5 . . ?
C118 C123 Cl12 119.7(9) . . ?
C122 C123 C118 121.9(11) . . ?
C122 C123 Cl12 118.4(10) . . ?
C201 O21 Zn1 129.6(7) . . ?
C203 O23 Zn1 118.9(6) . . ?
C217 O24 Zn2 97.4(9) . 13_455 ?
C217 O25 Zn2 83.7(8) . 13_455 ?
C213 O26 H26 109.5 . . ?
O21 C201 C202 119.6(10) . . ?
O22 C201 O21 123.1(10) . . ?
O22 C201 C202 117.3(10) . . ?
C203 C202 C201 121.4(10) . . ?
C207 C202 C201 118.0(9) . . ?
C207 C202 C203 120.7(9) . . ?
O23 C203 C202 123.7(9) . . ?
O23 C203 C204 118.9(9) . . ?
C204 C203 C202 117.4(9) . . ?
C203 C204 C208 116.3(10) . . ?
C205 C204 C203 119.7(9) . . ?
C205 C204 C208 124.0(9) . . ?
C204 C205 H205 118.8 . . ?
C204 C205 C206 122.4(9) . . ?
C206 C205 H205 118.8 . . ?
C207 C206 C205 117.2(10) . . ?
C209 C206 C205 120.2(10) . . ?
C209 C206 C207 122.4(9) . . ?
C202 C207 C206 122.4(9) . . ?
C202 C207 H207 118.8 . . ?
C206 C207 H207 118.8 . . ?
C204 C208 H20A 109.5 . . ?
C204 C208 H20B 109.5 . . ?
C204 C208 H20C 109.5 . . ?
H20A C208 H20B 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C206 C209 C210 125.3(10) . . ?
C206 C209 C218 119.7(9) . . ?
C210 C209 C218 115.1(10) . . ?
C211 C210 C209 119.1(10) . . ?
C215 C210 C209 122.2(10) . . ?
C215 C210 C211 118.1(9) . . ?
C210 C211 H211 118.3 . . ?
C212 C211 C210 123.4(11) . . ?
C212 C211 H211 118.3 . . ?
C211 C212 C213 117.1(11) . . ?
C211 C212 C216 123.3(11) . . ?
C213 C212 C216 119.3(9) . . ?
O26 C213 C212 117.1(10) . . ?
O26 C213 C214 123.0(10) . . ?
C214 C213 C212 119.8(9) . . ?
C213 C214 C217 119.0(10) . . ?
C215 C214 C213 119.3(11) . . ?
C215 C214 C217 121.5(11) . . ?
C210 C215 C214 122.1(11) . . ?
C210 C215 H215 118.9 . . ?
C214 C215 H215 118.9 . . ?
C212 C216 H21A 109.5 . . ?
C212 C216 H21B 109.5 . . ?
C212 C216 H21C 109.5 . . ?
H21A C216 H21B 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
O24 C217 Zn2 53.9(7) . 13_455 ?
O24 C217 O25 120.8(12) . . ?
O24 C217 C214 118.9(11) . . ?
O25 C217 Zn2 67.0(7) . 13_455 ?
O25 C217 C214 120.2(12) . . ?
C214 C217 Zn2 171.9(9) . 13_455 ?
C219 C218 C209 120.1(11) . . ?
C223 C218 C209 123.0(9) . . ?
C223 C218 C219 116.6(11) . . ?
C218 C219 Cl21 117.4(11) . . ?
C220 C219 C218 124.8(14) . . ?
C220 C219 Cl21 117.8(10) . . ?
C219 C220 H220 121.5 . . ?
C219 C220 C221 117.1(12) . . ?
C221 C220 H220 121.5 . . ?
C220 C221 H221 120.0 . . ?
C222 C221 C220 120.0(13) . . ?
C222 C221 H221 120.0 . . ?
C221 C222 H222 120.5 . . ?
C221 C222 C223 119.0(14) . . ?
C223 C222 H222 120.5 . . ?
C218 C223 C222 122.4(11) . . ?
C218 C223 Cl22 119.4(9) . . ?
C222 C223 Cl22 118.1(11) . . ?
C301 O31 Zn1 129.3(6) . . ?
C303 O33 Zn1 121.6(6) . . ?
C313 O36 H36 109.5 . . ?
O31 C301 C302 120.6(8) . . ?
O32 C301 O31 121.7(10) . . ?
O32 C301 C302 117.7(9) . . ?
C303 C302 C301 121.8(9) . . ?
C307 C302 C301 116.9(8) . . ?
C307 C302 C303 121.3(9) . . ?
O33 C303 C302 122.8(9) . . ?
O33 C303 C304 120.7(8) . . ?
C304 C303 C302 116.5(9) . . ?
C303 C304 C308 116.6(9) . . ?
C305 C304 C303 121.1(9) . . ?
C305 C304 C308 122.3(9) . . ?
C304 C305 H305 118.2 . . ?
C304 C305 C306 123.6(9) . . ?
C306 C305 H305 118.2 . . ?
C305 C306 C307 115.3(8) . . ?
C309 C306 C305 122.5(8) . . ?
C309 C306 C307 121.9(8) . . ?
C302 C307 C306 122.0(8) . . ?
C302 C307 H307 119.0 . . ?
C306 C307 H307 119.0 . . ?
C304 C308 H30A 109.5 . . ?
C304 C308 H30B 109.5 . . ?
C304 C308 H30C 109.5 . . ?
H30A C308 H30B 109.5 . . ?
H30A C308 H30C 109.5 . . ?
H30B C308 H30C 109.5 . . ?
C306 C309 C310 124.5(8) . . ?
C306 C309 C318 120.3(8) . . ?
C310 C309 C318 115.2(8) . . ?
C311 C310 C309 119.5(8) . . ?
C315 C310 C309 123.6(9) . . ?
C315 C310 C311 116.6(8) . . ?
C310 C311 H311 118.4 . . ?
C312 C311 C310 123.2(8) . . ?
C312 C311 H311 118.4 . . ?
C311 C312 C313 118.2(10) . . ?
C311 C312 C316 122.0(9) . . ?
C313 C312 C316 119.6(9) . . ?
O36 C313 C312 117.8(10) . . ?
O36 C313 C314 121.4(9) . . ?
C314 C313 C312 120.9(9) . . ?
C313 C314 C315 120.2(9) . . ?
C313 C314 C317 120.2(11) . . ?
C315 C314 C317 119.5(12) . . ?
C310 C315 C314 120.9(10) . . ?
C310 C315 H315 119.6 . . ?
C314 C315 H315 119.6 . . ?
C312 C316 H31A 109.5 . . ?
C312 C316 H31B 109.5 . . ?
C312 C316 H31C 109.5 . . ?
H31A C316 H31B 109.5 . . ?
H31A C316 H31C 109.5 . . ?
H31B C316 H31C 109.5 . . ?
O34 C317 C314 119.0(12) . . ?
O35 C317 O34 122.2(11) . . ?
O35 C317 C314 118.7(14) . . ?
C319 C318 C309 121.4(9) . . ?
C323 C318 C309 122.2(8) . . ?
C323 C318 C319 116.2(9) . . ?
C318 C319 C320 122.8(10) . . ?
C318 C319 Cl31 120.2(8) . . ?
C320 C319 Cl31 117.0(8) . . ?
C319 C320 H320 120.8 . . ?
C319 C320 C321 118.4(10) . . ?
C321 C320 H320 120.8 . . ?
C320 C321 H321 120.1 . . ?
C322 C321 C320 119.7(11) . . ?
C322 C321 H321 120.1 . . ?
C321 C322 H322 120.4 . . ?
C323 C322 C321 119.3(11) . . ?
C323 C322 H322 120.4 . . ?
C318 C323 C322 123.6(10) . . ?
C318 C323 Cl32 119.3(8) . . ?
C322 C323 Cl32 117.0(9) . . ?
C4 O1 C1 111(2) . . ?
O1 C1 H1A 111.7 . . ?
O1 C1 H1B 111.7 . . ?
O1 C1 C2 100(2) . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1A 111.7 . . ?
C2 C1 H1B 111.7 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 C1 104(3) . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 109(2) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O1 C4 C3 107(2) . . ?
O1 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
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
Zn1 O11 2.025(9) . yes
Zn1 O13 2.132(8) . yes
Zn1 O21 2.040(9) . yes
Zn1 O23 2.128(7) . yes
Zn1 O31 2.018(6) . yes
Zn1 O33 2.116(7) . yes
Zn2 O21M 2.105(9) . yes
Zn2 O22M 2.313(12) . yes
Zn2 O33M 2.015(8) 6_656 yes
Zn2 O15 1.992(8) . yes
Zn2 O24 2.100(11) 13 yes
Zn2 O25 2.384(10) 13 yes
Zn2 C217 2.576(13) 13 ?
Zn3 Zn3 3.095(4) 6_656 ?
Zn3 O22M 2.347(17) . yes
Zn3 O31M 2.089(11) . yes
Zn3 O32M 2.158(12) . yes
Zn3 O33M 2.039(9) . yes
Zn3 O33M 2.126(9) 6_656 yes
Zn3 O14 2.027(9) . yes
O22M H22A 0.9700 . ?
O22M H22B 0.9700 . ?
O33M Zn2 2.015(8) 6_656 ?
O33M Zn3 2.126(9) 6_656 ?
O33M H33M 0.9800 . ?
O11 C101 1.254(18) . ?
O12 C101 1.248(17) . ?
O13 C103 1.263(12) . ?
O14 C117 1.250(15) . ?
O15 C117 1.253(14) . ?
O16 H16 0.8200 . ?
O16 C113 1.346(12) . ?
C101 C102 1.508(19) . ?
C102 C103 1.478(16) . ?
C102 C107 1.366(15) . ?
C103 C104 1.472(15) . ?
C104 C105 1.349(13) . ?
C104 C108 1.493(15) . ?
C105 H105 0.9300 . ?
C105 C106 1.467(16) . ?
C106 C107 1.416(16) . ?
C106 C109 1.368(13) . ?
C107 H107 0.9300 . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9600 . ?
C108 H10C 0.9600 . ?
C109 C110 1.467(14) . ?
C109 C118 1.513(15) . ?
C110 C111 1.403(14) . ?
C110 C115 1.378(15) . ?
C111 H111 0.9300 . ?
C111 C112 1.396(15) . ?
C112 C113 1.372(15) . ?
C112 C116 1.486(15) . ?
C113 C114 1.420(13) . ?
C114 C115 1.400(14) . ?
C114 C117 1.502(15) . ?
C115 H115 0.9300 . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C118 C119 1.340(16) . ?
C118 C123 1.387(17) . ?
C119 C120 1.371(15) . ?
C119 Cl11 1.749(12) . ?
C120 H120 0.9300 . ?
C120 C121 1.41(2) . ?
C121 H121 0.9300 . ?
C121 C122 1.40(2) . ?
C122 H122 0.9300 . ?
C122 C123 1.378(17) . ?
C123 Cl12 1.746(11) . ?
O21 C201 1.250(15) . ?
O22 C201 1.235(14) . ?
O23 C203 1.233(13) . ?
O24 Zn2 2.100(11) 13_455 ?
O24 C217 1.245(17) . ?
O25 Zn2 2.384(10) 13_455 ?
O25 C217 1.268(16) . ?
O26 H26 0.8200 . ?
O26 C213 1.334(13) . ?
C201 C202 1.536(14) . ?
C202 C203 1.462(14) . ?
C202 C207 1.341(17) . ?
C203 C204 1.458(14) . ?
C204 C205 1.353(16) . ?
C204 C208 1.519(14) . ?
C205 H205 0.9300 . ?
C205 C206 1.442(13) . ?
C206 C207 1.423(15) . ?
C206 C209 1.365(17) . ?
C207 H207 0.9300 . ?
C208 H20A 0.9600 . ?
C208 H20B 0.9600 . ?
C208 H20C 0.9600 . ?
C209 C210 1.464(14) . ?
C209 C218 1.501(16) . ?
C210 C211 1.415(16) . ?
C210 C215 1.366(17) . ?
C211 H211 0.9300 . ?
C211 C212 1.384(15) . ?
C212 C213 1.443(17) . ?
C212 C216 1.493(16) . ?
C213 C214 1.420(17) . ?
C214 C215 1.401(16) . ?
C214 C217 1.498(18) . ?
C215 H215 0.9300 . ?
C216 H21A 0.9600 . ?
C216 H21B 0.9600 . ?
C216 H21C 0.9600 . ?
C217 Zn2 2.576(13) 13_455 ?
C218 C219 1.405(15) . ?
C218 C223 1.393(17) . ?
C219 C220 1.35(2) . ?
C219 Cl21 1.741(15) . ?
C220 H220 0.9300 . ?
C220 C221 1.47(3) . ?
C221 H221 0.9300 . ?
C221 C222 1.38(2) . ?
C222 H222 0.9300 . ?
C222 C223 1.405(18) . ?
C223 Cl22 1.733(11) . ?
O31 C301 1.280(13) . ?
O32 C301 1.254(12) . ?
O33 C303 1.250(13) . ?
O34 C317 1.262(19) . ?
O35 C317 1.225(18) . ?
O36 H36 0.8200 . ?
O36 C313 1.329(13) . ?
C301 C302 1.502(14) . ?
C302 C303 1.464(13) . ?
C302 C307 1.334(14) . ?
C303 C304 1.449(14) . ?
C304 C305 1.334(14) . ?
C304 C308 1.535(12) . ?
C305 H305 0.9300 . ?
C305 C306 1.429(12) . ?
C306 C307 1.475(13) . ?
C306 C309 1.371(13) . ?
C307 H307 0.9300 . ?
C308 H30A 0.9600 . ?
C308 H30B 0.9600 . ?
C308 H30C 0.9600 . ?
C309 C310 1.448(12) . ?
C309 C318 1.492(13) . ?
C310 C311 1.446(14) . ?
C310 C315 1.403(12) . ?
C311 H311 0.9300 . ?
C311 C312 1.371(14) . ?
C312 C313 1.410(14) . ?
C312 C316 1.504(16) . ?
C313 C314 1.399(18) . ?
C314 C315 1.406(15) . ?
C314 C317 1.490(15) . ?
C315 H315 0.9300 . ?
C316 H31A 0.9600 . ?
C316 H31B 0.9600 . ?
C316 H31C 0.9600 . ?
C318 C319 1.385(13) . ?
C318 C323 1.372(16) . ?
C319 C320 1.388(15) . ?
C319 Cl31 1.749(11) . ?
C320 H320 0.9300 . ?
C320 C321 1.402(18) . ?
C321 H321 0.9300 . ?
C321 C322 1.377(17) . ?
C322 H322 0.9300 . ?
C322 C323 1.373(17) . ?
C323 Cl32 1.752(10) . ?
O1 C1 1.43(3) . ?
O1 C4 1.40(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.60(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.45(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.46(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
