#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214265.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_7214265
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
_publ_section_title
;
 Metallohexacycles containing
 4′-aryl-4,2′:6′,4′′-terpyridines:
 conformational preferences and fullerene capture
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_paper_doi               10.1039/c3ce42012d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C186 H126 Cl12 N18 Zn6), C60, 6(C H4 O), 16(H2 O)'
_chemical_formula_sum            'C438 H308 Cl24 N36 O22 Zn12'
_chemical_formula_weight         8062.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   38.4322(16)
_cell_length_b                   38.4322(16)
_cell_length_c                   22.5450(10)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.80
_cell_volume                     28838(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            279568
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             12300
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+189.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                13522
_reflns_number_total             17029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42012d.txt
_cod_data_source_block           sv47
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7214265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1B Zn 1.010076(7) 0.611295(8) -0.218806(11) 0.02833(6) Uani 1 1 d . . .
Cl1B Cl 1.04417(2) 0.667978(19) -0.16809(3) 0.04313(17) Uani 1 1 d . . .
Cl2B Cl 1.036105(19) 0.58990(2) -0.28776(3) 0.04308(14) Uani 1 1 d . . .
N1B N 0.98875(5) 0.56766(5) -0.15446(8) 0.0249(4) Uani 1 1 d . . .
N2B N 0.95354(5) 0.44631(5) -0.03403(8) 0.0259(4) Uani 1 1 d . A .
N3B N 0.94442(5) 0.31505(5) -0.07191(8) 0.0288(4) Uani 1 1 d . . .
C1B C 0.97716(6) 0.57414(6) -0.10139(9) 0.0283(5) Uani 1 1 d . . .
H1BA H 0.9775 0.5987 -0.0949 0.034 Uiso 1 1 calc R . .
C2B C 0.96467(6) 0.54632(6) -0.05578(9) 0.0287(5) Uani 1 1 d . . .
H2BA H 0.9565 0.5518 -0.0189 0.034 Uiso 1 1 calc R . .
C3B C 0.96425(6) 0.51034(6) -0.06452(9) 0.0243(4) Uani 1 1 d . . .
C4B C 0.97635(6) 0.50398(6) -0.11980(10) 0.0296(5) Uani 1 1 d . . .
H4BA H 0.9764 0.4797 -0.1275 0.036 Uiso 1 1 calc R . .
C5B C 0.98811(6) 0.53282(6) -0.16293(10) 0.0294(5) Uani 1 1 d . . .
H5BA H 0.9962 0.5279 -0.2004 0.035 Uiso 1 1 calc R . .
C6B C 0.95101(6) 0.47847(6) -0.01817(9) 0.0268(5) Uani 1 1 d . . .
C7B C 0.93667(7) 0.48172(7) 0.03687(10) 0.0317(5) Uani 1 1 d . A .
H7BA H 0.9359 0.5053 0.0471 0.038 Uiso 1 1 calc R . .
C8B C 0.92340(7) 0.44991(7) 0.07690(10) 0.0323(5) Uani 1 1 d . . .
C9B C 0.92545(7) 0.41621(7) 0.05979(10) 0.0314(5) Uani 1 1 d . A .
H9BA H 0.9166 0.3940 0.0859 0.038 Uiso 1 1 calc R . .
C10B C 0.94066(6) 0.41537(7) 0.00399(9) 0.0284(5) Uani 1 1 d . . .
C11B C 0.95365(8) 0.34808(7) -0.10292(11) 0.0408(6) Uani 1 1 d . A .
H11B H 0.9612 0.3493 -0.1433 0.049 Uiso 1 1 calc R . .
C12B C 0.95277(9) 0.38055(7) -0.07886(11) 0.0418(6) Uani 1 1 d . . .
H12B H 0.9591 0.4033 -0.1029 0.050 Uiso 1 1 calc R A .
C13B C 0.94264(6) 0.38024(6) -0.01986(9) 0.0265(5) Uani 1 1 d . A .
C14B C 0.93408(8) 0.34653(7) 0.01289(10) 0.0365(6) Uani 1 1 d . . .
H14B H 0.9274 0.3450 0.0537 0.044 Uiso 1 1 calc R A .
C15B C 0.93535(8) 0.31485(7) -0.01476(10) 0.0360(6) Uani 1 1 d . A .
H15B H 0.9294 0.2918 0.0083 0.043 Uiso 1 1 calc R . .
C16B C 0.90670(11) 0.45369(12) 0.13480(18) 0.0337(10) Uani 0.667(2) 1 d PD A 1
C17B C 0.88561(10) 0.47512(10) 0.14079(15) 0.0339(7) Uani 0.667(2) 1 d P A 1
H17B H 0.8808 0.4868 0.1068 0.041 Uiso 0.667(2) 1 calc PR A 1
C18B C 0.87189(10) 0.47916(10) 0.19605(16) 0.0346(7) Uani 0.667(2) 1 d P A 1
H18B H 0.8572 0.4930 0.1994 0.041 Uiso 0.667(2) 1 calc PR A 1
C19B C 0.87938(10) 0.46346(10) 0.24535(15) 0.0317(7) Uani 0.667(2) 1 d PD A 1
C20B C 0.89854(10) 0.44068(11) 0.23991(16) 0.0352(8) Uani 0.667(2) 1 d P A 1
H20B H 0.9024 0.4284 0.2739 0.042 Uiso 0.667(2) 1 calc PR A 1
C21B C 0.91175(9) 0.43607(10) 0.18497(14) 0.0293(7) Uani 0.667(2) 1 d P A 1
H21B H 0.9246 0.4205 0.1817 0.035 Uiso 0.667(2) 1 calc PR A 1
C22B C 0.86883(12) 0.47143(13) 0.30557(17) 0.0424(9) Uani 0.667(2) 1 d PU A 1
C23B C 0.85146(14) 0.44407(19) 0.3513(2) 0.0887(11) Uani 0.667(2) 1 d PU A 1
C24B C 0.83611(18) 0.40079(16) 0.3406(3) 0.0989(15) Uani 0.667(2) 1 d P A 1
H24B H 0.8358 0.3911 0.3017 0.119 Uiso 0.667(2) 1 calc PR A 1
C25B C 0.8223(2) 0.3750(2) 0.3881(4) 0.138(2) Uani 0.667(2) 1 d PU A 1
H25B H 0.8136 0.3475 0.3811 0.166 Uiso 0.667(2) 1 calc PR A 1
C26B C 0.8204(3) 0.3863(3) 0.4441(4) 0.135(3) Uani 0.667(2) 1 d PU A 1
H26B H 0.8102 0.3670 0.4752 0.162 Uiso 0.667(2) 1 calc PR A 1
C27B C 0.8336(3) 0.4260(3) 0.4555(3) 0.147(3) Uani 0.667(2) 1 d P A 1
H27B H 0.8334 0.4339 0.4953 0.176 Uiso 0.667(2) 1 calc PR A 1
C28B C 0.84732(18) 0.4558(3) 0.4110(3) 0.1035(19) Uani 0.667(2) 1 d PD A 1
C29B C 0.85854(18) 0.4967(2) 0.4185(3) 0.0900(17) Uani 0.667(2) 1 d PD A 1
H29B H 0.8556 0.5054 0.4567 0.108 Uiso 0.667(2) 1 calc PR A 1
C30B C 0.87399(16) 0.52565(18) 0.3716(2) 0.0847(17) Uani 0.667(2) 1 d PDU A 1
H30B H 0.8800 0.5527 0.3753 0.102 Uiso 0.667(2) 1 calc PR A 1
C31B C 0.87923(13) 0.50878(14) 0.3192(2) 0.0461(12) Uani 0.667(2) 1 d P A 1
H31B H 0.8926 0.5276 0.2883 0.055 Uiso 0.667(2) 1 calc PR A 1
C16' C 0.9092(3) 0.4502(3) 0.1383(4) 0.050(3) Uani 0.333(2) 1 d PD A 2
C17' C 0.8849(4) 0.4180(4) 0.1693(5) 0.092(3) Uani 0.333(2) 1 d P A 2
H17C H 0.8757 0.3920 0.1535 0.111 Uiso 0.333(2) 1 calc PR A 2
C18' C 0.8729(5) 0.4227(6) 0.2260(6) 0.117(6) Uani 0.333(2) 1 d P A 2
H18C H 0.8553 0.3984 0.2460 0.141 Uiso 0.333(2) 1 calc PR A 2
C19' C 0.8828(4) 0.4579(4) 0.2577(4) 0.106(7) Uani 0.333(2) 1 d PDU A 2
C20' C 0.9213(4) 0.4886(6) 0.2269(5) 0.126(5) Uani 0.333(2) 1 d P A 2
H20C H 0.9389 0.5119 0.2490 0.151 Uiso 0.333(2) 1 calc PR A 2
C21' C 0.9331(3) 0.4858(3) 0.1698(4) 0.066(2) Uani 0.333(2) 1 d P A 2
H21C H 0.9567 0.5073 0.1527 0.080 Uiso 0.333(2) 1 calc PR A 2
C22' C 0.8745(5) 0.4749(3) 0.3156(5) 0.111(7) Uani 0.333(2) 1 d PDU A 2
C23' C 0.8632(3) 0.4451(2) 0.3571(4) 0.095(2) Uani 0.333(2) 1 d PDU A 2
C24' C 0.8707(3) 0.4127(3) 0.3563(5) 0.074(3) Uani 0.333(2) 1 d PD A 2
H24C H 0.8810 0.4058 0.3229 0.088 Uiso 0.333(2) 1 calc PR A 2
C25' C 0.8608(4) 0.3913(3) 0.4123(5) 0.142(7) Uani 0.333(2) 1 d PDU A 2
H25C H 0.8628 0.3676 0.4130 0.170 Uiso 0.333(2) 1 calc PR A 2
C26' C 0.8489(5) 0.4006(3) 0.4641(6) 0.174(9) Uani 0.333(2) 1 d PDU A 2
H26C H 0.8418 0.3848 0.4991 0.209 Uiso 0.333(2) 1 calc PR A 2
C27' C 0.8488(5) 0.4358(4) 0.4588(7) 0.143(8) Uani 0.333(2) 1 d PDU A 2
H27C H 0.8408 0.4444 0.4931 0.171 Uiso 0.333(2) 1 calc PR A 2
C28' C 0.8583(2) 0.4597(2) 0.4117(4) 0.050(2) Uani 0.333(2) 1 d PDU A 2
C29' C 0.8615(4) 0.4944(3) 0.4329(4) 0.133(4) Uani 0.333(2) 1 d PDU A 2
H29C H 0.8576 0.4991 0.4731 0.160 Uiso 0.333(2) 1 calc PR A 2
C30' C 0.8710(4) 0.5217(4) 0.3873(4) 0.139(4) Uani 0.333(2) 1 d PDU A 2
H30C H 0.8743 0.5474 0.3956 0.167 Uiso 0.333(2) 1 calc PR A 2
C31' C 0.8764(4) 0.5114(3) 0.3232(5) 0.070(4) Uani 0.333(2) 1 d PD A 2
H31C H 0.8808 0.5291 0.2910 0.084 Uiso 0.333(2) 1 calc PR A 2
Zn1A Zn 1.010577(7) 0.598796(7) 0.280124(11) 0.02694(6) Uani 1 1 d . . .
Cl1A Cl 1.04471(2) 0.656148(18) 0.32987(3) 0.04010(15) Uani 1 1 d . . .
Cl2A Cl 1.037621(16) 0.575169(18) 0.21658(2) 0.03575(12) Uani 1 1 d . . .
N1A N 0.98562(5) 0.55614(5) 0.34500(8) 0.0273(4) Uani 1 1 d . . .
N2A N 0.94611(6) 0.43469(5) 0.46755(8) 0.0311(4) Uani 1 1 d . . .
N3A N 0.93411(5) 0.30228(5) 0.43172(8) 0.0293(4) Uani 1 1 d . . .
C1A C 0.97960(6) 0.56557(6) 0.39971(10) 0.0291(5) Uani 1 1 d . . .
H1AA H 0.9845 0.5920 0.4071 0.035 Uiso 1 1 calc R . .
C2A C 0.96651(7) 0.53808(6) 0.44602(10) 0.0298(5) Uani 1 1 d . . .
H2AA H 0.9626 0.5457 0.4844 0.036 Uiso 1 1 calc R . .
C3A C 0.95921(7) 0.49931(6) 0.43601(10) 0.0307(5) Uani 1 1 d . . .
C4A C 0.96439(8) 0.48960(7) 0.37856(11) 0.0438(6) Uani 1 1 d . . .
H4AA H 0.9587 0.4631 0.3694 0.053 Uiso 1 1 calc R . .
C5A C 0.97788(8) 0.51870(7) 0.33493(10) 0.0412(6) Uani 1 1 d . . .
H5AA H 0.9818 0.5118 0.2961 0.049 Uiso 1 1 calc R . .
C6A C 0.94642(7) 0.46833(6) 0.48332(10) 0.0317(5) Uani 1 1 d . . .
C7A C 0.93541(8) 0.47377(7) 0.53960(10) 0.0367(5) Uani 1 1 d . . .
H7AA H 0.9357 0.4980 0.5493 0.044 Uiso 1 1 calc R . .
C8A C 0.92388(7) 0.44339(7) 0.58209(10) 0.0331(5) Uani 1 1 d . . .
C9A C 0.92335(7) 0.40825(6) 0.56509(10) 0.0311(5) Uani 1 1 d . . .
H9AA H 0.9156 0.3868 0.5925 0.037 Uiso 1 1 calc R . .
C10A C 0.93431(7) 0.40497(6) 0.50734(10) 0.0287(5) Uani 1 1 d . . .
C11A C 0.94930(9) 0.33735(7) 0.40314(11) 0.0430(6) Uani 1 1 d . . .
H11A H 0.9602 0.3395 0.3646 0.052 Uiso 1 1 calc R . .
C12A C 0.94980(9) 0.37048(7) 0.42752(11) 0.0428(6) Uani 1 1 d . . .
H12A H 0.9606 0.3947 0.4053 0.051 Uiso 1 1 calc R . .
C13A C 0.93482(6) 0.36899(6) 0.48394(10) 0.0285(5) Uani 1 1 d . . .
C14A C 0.92041(8) 0.33296(7) 0.51456(11) 0.0402(6) Uani 1 1 d . . .
H14A H 0.9107 0.3305 0.5540 0.048 Uiso 1 1 calc R . .
C15A C 0.92033(8) 0.30070(7) 0.48696(11) 0.0377(6) Uani 1 1 d . . .
H15A H 0.9100 0.2762 0.5082 0.045 Uiso 1 1 calc R . .
C16A C 0.91307(7) 0.45007(7) 0.64254(10) 0.0358(5) Uani 1 1 d . . .
C17A C 0.93393(8) 0.48834(8) 0.66828(12) 0.0402(6) Uani 1 1 d . . .
H17A H 0.9561 0.5092 0.6477 0.048 Uiso 1 1 calc R . .
C18A C 0.92326(8) 0.49649(9) 0.72240(12) 0.0440(6) Uani 1 1 d . . .
H18A H 0.9384 0.5228 0.7384 0.053 Uiso 1 1 calc R . .
C19A C 0.89097(8) 0.46729(9) 0.75420(12) 0.0418(6) Uani 1 1 d . . .
C20A C 0.87063(8) 0.42858(9) 0.72961(12) 0.0458(7) Uani 1 1 d . . .
H20A H 0.8489 0.4076 0.7508 0.055 Uiso 1 1 calc R . .
C21A C 0.88160(8) 0.42000(9) 0.67446(12) 0.0443(7) Uani 1 1 d . . .
H21A H 0.8674 0.3935 0.6590 0.053 Uiso 1 1 calc R . .
C22A C 0.87903(8) 0.47893(9) 0.81082(13) 0.0443(7) Uani 1 1 d . . .
C23A C 0.86877(7) 0.45638(10) 0.86292(12) 0.0483(8) Uani 1 1 d . . .
C24A C 0.87055(7) 0.41918(10) 0.86687(13) 0.0474(7) Uani 1 1 d . . .
H24A H 0.8793 0.4096 0.8345 0.057 Uiso 1 1 calc R . .
C25A C 0.85905(8) 0.39913(12) 0.91941(13) 0.0550(9) Uani 1 1 d . . .
H25A H 0.8598 0.3749 0.9227 0.066 Uiso 1 1 calc R . .
C26A C 0.84631(10) 0.41154(14) 0.96870(16) 0.0703(13) Uani 1 1 d . . .
H26A H 0.8382 0.3958 1.0039 0.084 Uiso 1 1 calc R . .
C27A C 0.84570(11) 0.44615(14) 0.96570(16) 0.0702(12) Uani 1 1 d . . .
H27A H 0.8370 0.4548 0.9991 0.084 Uiso 1 1 calc R . .
C28A C 0.85764(8) 0.46958(10) 0.91442(12) 0.0468(7) Uani 1 1 d . . .
C29A C 0.85783(10) 0.50646(13) 0.9140(2) 0.0768(12) Uani 1 1 d . . .
H29A H 0.8505 0.5154 0.9486 0.092 Uiso 1 1 calc R . .
C30A C 0.86907(10) 0.53016(11) 0.86140(17) 0.0641(9) Uani 1 1 d . . .
H30A H 0.8702 0.5554 0.8595 0.077 Uiso 1 1 calc R . .
C31A C 0.87825(8) 0.51396(9) 0.81327(15) 0.0494(7) Uani 1 1 d . . .
H31A H 0.8848 0.5291 0.7776 0.059 Uiso 1 1 calc R . .
C100 C 0.73516(17) 0.39836(16) 0.9401(3) 0.111(2) Uani 1 1 d . . .
C101 C 0.7014(2) 0.3696(2) 0.9771(2) 0.125(2) Uani 1 1 d . . .
C102 C 0.70262(18) 0.3317(2) 0.9755(2) 0.110(2) Uani 1 1 d . . .
C103 C 0.73577(14) 0.33790(16) 0.9396(3) 0.1047(16) Uani 1 1 d . . .
C104 C 0.75518(13) 0.37760(16) 0.9182(3) 0.1154(19) Uani 1 1 d . . .
C105 C 0.77090(11) 0.38546(17) 0.8587(3) 0.105(2) Uani 1 1 d . . .
C106 C 0.76584(10) 0.35194(15) 0.8206(3) 0.0988(18) Uani 1 1 d . . .
C107 C 0.75791(11) 0.36056(16) 0.7607(3) 0.0943(16) Uani 1 1 d . . .
C108 C 0.75821(12) 0.39890(15) 0.7624(2) 0.0923(17) Uani 1 1 d . . .
C109 C 0.76614(12) 0.41420(15) 0.8221(3) 0.105(2) Uani 1 1 d . . .
O100 O 0.68839(16) 0.4965(2) 0.0477(2) 0.118(3) Uani 0.67 1 d P B 1
O200 O 0.73593(19) 0.45595(16) 0.0635(2) 0.114(2) Uani 0.67 1 d P C 1
O300 O 0.6244(2) 0.4390(3) 0.1340(3) 0.078(3) Uani 0.33 1 d PDU D 4
H300 H 0.6181 0.4462 0.1024 0.116 Uiso 0.33 1 calc PR D 4
C300 C 0.6569(4) 0.4334(5) 0.1235(7) 0.131(7) Uani 0.33 1 d PDU D 4
H30D H 0.6817 0.4595 0.1238 0.196 Uiso 0.33 1 calc PR D 4
H30E H 0.6537 0.4206 0.0847 0.196 Uiso 0.33 1 calc PR D 4
H30F H 0.6581 0.4162 0.1545 0.196 Uiso 0.33 1 calc PR D 4
O400 O 0.6644(3) 0.4897(4) 0.0777(5) 0.120(4) Uani 0.33 1 d PD E 2
H400 H 0.6583 0.5079 0.0786 0.180 Uiso 0.33 1 calc PR E 2
C400 C 0.6886(3) 0.4955(3) 0.0297(4) 0.051(3) Uani 0.33 1 d PD E 2
H40A H 0.7037 0.5241 0.0198 0.076 Uiso 0.33 1 calc PR E 2
H40B H 0.6720 0.4803 -0.0043 0.076 Uiso 0.33 1 calc PR E 2
H40C H 0.7074 0.4860 0.0392 0.076 Uiso 0.33 1 calc PR E 2
O600 O 0.6264(3) 0.4021(4) 0.1838(6) 0.131(5) Uani 0.33 1 d P F 3
C500 C 0.6885(3) 0.4286(3) 0.1082(6) 0.105(4) Uani 0.33 1 d PDU G 2
H50A H 0.6630 0.4241 0.1247 0.157 Uiso 0.33 1 calc PR G 2
H50B H 0.6870 0.4280 0.0648 0.157 Uiso 0.33 1 calc PR G 2
H50C H 0.7103 0.4549 0.1212 0.157 Uiso 0.33 1 calc PR G 2
O500 O 0.6962(3) 0.3979(2) 0.1285(4) 0.099(4) Uani 0.33 1 d PD G 2
H500 H 0.6830 0.3875 0.1595 0.149 Uiso 0.33 1 calc PR G 2
O700 O 0.8365(7) 0.4838(7) 0.1258(14) 0.320(12) Uani 0.33 1 d P H 3
O800 O 0.7339(7) 0.4267(6) 0.1007(7) 0.221(8) Uani 0.33 1 d PU I 3
O900 O 0.6932(5) 0.4621(5) 0.0720(6) 0.181(7) Uani 0.33 1 d PU J 5
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N1B Zn1B N3B 109.64(7) . 18_544
N1B Zn1B Cl1B 103.69(5) . .
N3B Zn1B Cl1B 109.40(5) 18_544 .
N1B Zn1B Cl2B 105.21(6) . .
N3B Zn1B Cl2B 103.52(5) 18_544 .
Cl1B Zn1B Cl2B 124.85(3) . .
C5B N1B C1B 118.05(19) . .
C5B N1B Zn1B 121.04(14) . .
C1B N1B Zn1B 120.81(15) . .
C6B N2B C10B 118.88(19) . .
C11B N3B C15B 117.2(2) . .
C11B N3B Zn1B 118.58(16) . 17_554
C15B N3B Zn1B 124.25(16) . 17_554
N1B C1B C2B 122.5(2) . .
N1B C1B H1BA 118.7 . .
C2B C1B H1BA 118.7 . .
C1B C2B C3B 119.4(2) . .
C1B C2B H2BA 120.3 . .
C3B C2B H2BA 120.3 . .
C2B C3B C4B 117.55(19) . .
C2B C3B C6B 123.19(19) . .
C4B C3B C6B 119.3(2) . .
C5B C4B C3B 119.8(2) . .
C5B C4B H4BA 120.1 . .
C3B C4B H4BA 120.1 . .
N1B C5B C4B 122.7(2) . .
N1B C5B H5BA 118.6 . .
C4B C5B H5BA 118.6 . .
N2B C6B C7B 122.6(2) . .
N2B C6B C3B 114.79(18) . .
C7B C6B C3B 122.6(2) . .
C6B C7B C8B 119.1(2) . .
C6B C7B H7BA 120.4 . .
C8B C7B H7BA 120.4 . .
C9B C8B C7B 118.1(2) . .
C9B C8B C16' 117.2(4) . .
C7B C8B C16' 124.7(5) . .
C9B C8B C16B 124.1(2) . .
C7B C8B C16B 117.8(3) . .
C8B C9B C10B 119.4(2) . .
C8B C9B H9BA 120.3 . .
C10B C9B H9BA 120.3 . .
N2B C10B C9B 121.9(2) . .
N2B C10B C13B 114.11(19) . .
C9B C10B C13B 123.9(2) . .
N3B C11B C12B 122.8(2) . .
N3B C11B H11B 118.6 . .
C12B C11B H11B 118.6 . .
C11B C12B C13B 120.4(2) . .
C11B C12B H12B 119.8 . .
C13B C12B H12B 119.8 . .
C14B C13B C12B 117.1(2) . .
C14B C13B C10B 124.1(2) . .
C12B C13B C10B 118.7(2) . .
C13B C14B C15B 119.1(2) . .
C13B C14B H14B 120.5 . .
C15B C14B H14B 120.5 . .
N3B C15B C14B 123.5(2) . .
N3B C15B H15B 118.3 . .
C14B C15B H15B 118.3 . .
C21B C16B C17B 117.8(4) . .
C21B C16B C8B 119.7(4) . .
C17B C16B C8B 122.4(3) . .
C18B C17B C16B 120.5(3) . .
C18B C17B H17B 119.7 . .
C16B C17B H17B 119.8 . .
C19B C18B C17B 120.3(4) . .
C19B C18B H18B 119.8 . .
C17B C18B H18B 119.8 . .
C18B C19B C20B 119.9(3) . .
C18B C19B C22B 120.8(4) . .
C20B C19B C22B 119.3(3) . .
C21B C20B C19B 119.9(3) . .
C21B C20B H20B 120.0 . .
C19B C20B H20B 120.0 . .
C16B C21B C20B 121.3(4) . .
C16B C21B H21B 119.3 . .
C20B C21B H21B 119.3 . .
C31B C22B C23B 114.9(4) . .
C31B C22B C19B 118.1(4) . .
C23B C22B C19B 126.8(4) . .
C22B C23B C28B 122.7(6) . .
C22B C23B C24B 120.1(5) . .
C28B C23B C24B 117.1(5) . .
C25B C24B C23B 118.4(6) . .
C25B C24B H24B 120.8 . .
C23B C24B H24B 120.8 . .
C26B C25B C24B 124.2(8) . .
C26B C25B H25B 117.9 . .
C24B C25B H25B 117.9 . .
C25B C26B C27B 118.9(7) . .
C25B C26B H26B 120.6 . .
C27B C26B H26B 120.6 . .
C26B C27B C28B 123.4(7) . .
C26B C27B H27B 118.3 . .
C28B C27B H27B 118.3 . .
C27B C28B C29B 126.7(7) . .
C27B C28B C23B 117.5(8) . .
C29B C28B C23B 115.8(6) . .
C28B C29B C30B 123.5(5) . .
C28B C29B H29B 118.2 . .
C30B C29B H29B 118.2 . .
C31B C30B C29B 111.1(6) . .
C31B C30B H30B 124.4 . .
C29B C30B H30B 124.4 . .
C22B C31B C30B 131.4(5) . .
C22B C31B H31B 114.3 . .
C30B C31B H31B 114.3 . .
C17' C16' C21' 117.2(10) . .
C17' C16' C8B 125.2(9) . .
C21' C16' C8B 114.5(7) . .
C16' C17' C18' 119.2(14) . .
C16' C17' H17C 120.4 . .
C18' C17' H17C 120.4 . .
C17' C18' C19' 129.8(14) . .
C17' C18' H18C 115.1 . .
C19' C18' H18C 115.1 . .
C18' C19' C20' 101.9(12) . .
C18' C19' C22' 144.5(11) . .
C20' C19' C22' 112.3(11) . .
C21' C20' C19' 126.4(12) . .
C21' C20' H20C 116.8 . .
C19' C20' H20C 116.8 . .
C20' C21' C16' 117.7(11) . .
C20' C21' H21C 121.1 . .
C16' C21' H21C 121.1 . .
C23' C22' C31' 126.9(10) . .
C23' C22' C19' 105.3(9) . .
C31' C22' C19' 127.7(10) . .
C22' C23' C28' 108.2(8) . .
C22' C23' C24' 127.6(10) . .
C28' C23' C24' 119.4(9) . .
C23' C24' C25' 112.3(10) . .
C23' C24' H24C 123.9 . .
C25' C24' H24C 123.9 . .
C26' C25' C24' 128.4(11) . .
C26' C25' H25C 115.8 . .
C24' C25' H25C 115.8 . .
C27' C26' C25' 110.8(12) . .
C27' C26' H26C 124.6 . .
C25' C26' H26C 124.6 . .
C28' C27' C26' 128.4(15) . .
C28' C27' H27C 115.8 . .
C26' C27' H27C 115.8 . .
C27' C28' C29' 104.7(10) . .
C27' C28' C23' 118.0(10) . .
C29' C28' C23' 137.3(8) . .
C28' C29' C30' 109.9(10) . .
C28' C29' H29C 125.0 . .
C30' C29' H29C 125.0 . .
C29' C30' C31' 121.5(12) . .
C29' C30' H30C 119.2 . .
C31' C30' H30C 119.2 . .
C22' C31' C30' 115.6(10) . .
C22' C31' H31C 122.2 . .
C30' C31' H31C 122.2 . .
N1A Zn1A N3A 108.53(8) . 18_545
N1A Zn1A Cl2A 105.21(6) . .
N3A Zn1A Cl2A 106.03(5) 18_545 .
N1A Zn1A Cl1A 104.00(5) . .
N3A Zn1A Cl1A 107.72(5) 18_545 .
Cl2A Zn1A Cl1A 124.58(3) . .
C5A N1A C1A 118.24(19) . .
C5A N1A Zn1A 120.35(15) . .
C1A N1A Zn1A 121.20(15) . .
C6A N2A C10A 118.8(2) . .
C11A N3A C15A 117.2(2) . .
C11A N3A Zn1A 117.33(17) . 17
C15A N3A Zn1A 125.49(15) . 17
N1A C1A C2A 122.2(2) . .
N1A C1A H1AA 118.9 . .
C2A C1A H1AA 118.9 . .
C1A C2A C3A 119.7(2) . .
C1A C2A H2AA 120.1 . .
C3A C2A H2AA 120.1 . .
C4A C3A C2A 117.4(2) . .
C4A C3A C6A 119.2(2) . .
C2A C3A C6A 123.4(2) . .
C5A C4A C3A 119.5(2) . .
C5A C4A H4AA 120.2 . .
C3A C4A H4AA 120.2 . .
N1A C5A C4A 122.9(2) . .
N1A C5A H5AA 118.6 . .
C4A C5A H5AA 118.6 . .
N2A C6A C7A 122.3(2) . .
N2A C6A C3A 115.06(19) . .
C7A C6A C3A 122.6(2) . .
C6A C7A C8A 119.6(2) . .
C6A C7A H7AA 120.2 . .
C8A C7A H7AA 120.2 . .
C9A C8A C7A 117.7(2) . .
C9A C8A C16A 123.4(2) . .
C7A C8A C16A 118.9(2) . .
C10A C9A C8A 119.1(2) . .
C10A C9A H9AA 120.5 . .
C8A C9A H9AA 120.5 . .
N2A C10A C9A 122.5(2) . .
N2A C10A C13A 113.47(19) . .
C9A C10A C13A 124.1(2) . .
N3A C11A C12A 122.5(2) . .
N3A C11A H11A 118.8 . .
C12A C11A H11A 118.8 . .
C11A C12A C13A 121.0(2) . .
C11A C12A H12A 119.5 . .
C13A C12A H12A 119.5 . .
C12A C13A C14A 116.5(2) . .
C12A C13A C10A 119.0(2) . .
C14A C13A C10A 124.4(2) . .
C15A C14A C13A 119.3(2) . .
C15A C14A H14A 120.3 . .
C13A C14A H14A 120.3 . .
N3A C15A C14A 123.5(2) . .
N3A C15A H15A 118.3 . .
C14A C15A H15A 118.3 . .
C21A C16A C17A 117.6(2) . .
C21A C16A C8A 122.4(2) . .
C17A C16A C8A 119.9(2) . .
C18A C17A C16A 121.9(2) . .
C18A C17A H17A 119.1 . .
C16A C17A H17A 119.1 . .
C17A C18A C19A 121.6(3) . .
C17A C18A H18A 119.2 . .
C19A C18A H18A 119.2 . .
C18A C19A C20A 116.9(3) . .
C18A C19A C22A 118.9(2) . .
C20A C19A C22A 124.2(2) . .
C19A C20A C21A 121.7(2) . .
C19A C20A H20A 119.2 . .
C21A C20A H20A 119.2 . .
C16A C21A C20A 120.2(3) . .
C16A C21A H21A 119.9 . .
C20A C21A H21A 119.9 . .
C31A C22A C23A 116.2(3) . .
C31A C22A C19A 119.4(3) . .
C23A C22A C19A 124.4(3) . .
C22A C23A C28A 120.7(3) . .
C22A C23A C24A 121.3(3) . .
C28A C23A C24A 118.0(3) . .
C25A C24A C23A 116.4(3) . .
C25A C24A H24A 121.8 . .
C23A C24A H24A 121.8 . .
C24A C25A C26A 124.9(4) . .
C24A C25A H25A 117.6 . .
C26A C25A H25A 117.6 . .
C27A C26A C25A 118.8(4) . .
C27A C26A H26A 120.6 . .
C25A C26A H26A 120.6 . .
C26A C27A C28A 121.2(4) . .
C26A C27A H27A 119.4 . .
C28A C27A H27A 119.4 . .
C27A C28A C29A 119.2(3) . .
C27A C28A C23A 120.6(4) . .
C29A C28A C23A 120.2(3) . .
C28A C29A C30A 119.7(3) . .
C28A C29A H29A 120.2 . .
C30A C29A H29A 120.2 . .
C31A C30A C29A 115.4(4) . .
C31A C30A H30A 122.3 . .
C29A C30A H30A 122.3 . .
C22A C31A C30A 127.9(3) . .
C22A C31A H31A 116.1 . .
C30A C31A H31A 116.1 . .
C107 C100 C104 121.3(6) 18_546 .
C107 C100 C101 119.5(7) 18_546 .
C104 C100 C101 106.9(6) . .
C102 C101 C100 117.9(7) 2_655 .
C102 C101 C102 123.5(7) 2_655 .
C100 C101 C102 106.0(6) . .
C101 C102 C103 124.6(7) 3_665 .
C101 C102 C101 116.4(7) 3_665 .
C103 C102 C101 108.3(6) . .
C108 C103 C104 120.1(6) 17_556 .
C108 C103 C102 119.4(5) 17_556 .
C104 C103 C102 108.8(6) . .
C103 C104 C105 119.2(6) . .
C103 C104 C100 109.9(5) . .
C105 C104 C100 119.1(6) . .
C104 C105 C109 119.1(6) . .
C104 C105 C106 120.0(5) . .
C109 C105 C106 108.6(6) . .
C109 C106 C107 123.6(5) 17_556 .
C109 C106 C105 117.5(6) 17_556 .
C107 C106 C105 107.0(5) . .
C100 C107 C106 118.7(5) 17_556 .
C100 C107 C108 121.4(5) 17_556 .
C106 C107 C108 107.9(5) . .
C103 C108 C109 121.4(5) 18_546 .
C103 C108 C107 117.3(5) 18_546 .
C109 C108 C107 109.1(5) . .
C106 C109 C108 121.8(6) 18_546 .
C106 C109 C105 118.1(6) 18_546 .
C108 C109 C105 107.5(5) . .
C300 O300 H300 109.5 . .
C400 O400 H400 109.5 . .
O400 C400 H40A 109.5 . .
O400 C400 H40B 109.5 . .
H40A C400 H40B 109.5 . .
O400 C400 H40C 109.5 . .
H40A C400 H40C 109.5 . .
H40B C400 H40C 109.5 . .
O500 C500 H50A 109.5 . .
O500 C500 H50B 109.5 . .
H50A C500 H50B 109.5 . .
O500 C500 H50C 109.5 . .
H50A C500 H50C 109.5 . .
H50B C500 H50C 109.5 . .
C500 O500 H500 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1B N1B 2.0529(17) .
Zn1B N3B 2.055(2) 18_544
Zn1B Cl1B 2.2171(7) .
Zn1B Cl2B 2.2171(7) .
N1B C5B 1.341(3) .
N1B C1B 1.343(3) .
N2B C6B 1.336(3) .
N2B C10B 1.343(3) .
N3B C11B 1.333(3) .
N3B C15B 1.334(3) .
N3B Zn1B 2.055(2) 17_554
C1B C2B 1.385(3) .
C1B H1BA 0.9500 .
C2B C3B 1.389(3) .
C2B H2BA 0.9500 .
C3B C4B 1.394(3) .
C3B C6B 1.492(3) .
C4B C5B 1.370(3) .
C4B H4BA 0.9500 .
C5B H5BA 0.9500 .
C6B C7B 1.389(3) .
C7B C8B 1.395(3) .
C7B H7BA 0.9500 .
C8B C9B 1.391(4) .
C8B C16' 1.490(10) .
C8B C16B 1.493(5) .
C9B C10B 1.394(3) .
C9B H9BA 0.9500 .
C10B C13B 1.490(3) .
C11B C12B 1.376(4) .
C11B H11B 0.9500 .
C12B C13B 1.384(3) .
C12B H12B 0.9500 .
C13B C14B 1.381(3) .
C14B C15B 1.390(4) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B C21B 1.381(5) .
C16B C17B 1.422(6) .
C17B C18B 1.392(5) .
C17B H17B 0.9500 .
C18B C19B 1.362(5) .
C18B H18B 0.9500 .
C19B C20B 1.403(6) .
C19B C22B 1.492(5) .
C20B C21B 1.383(5) .
C20B H20B 0.9500 .
C21B H21B 0.9500 .
C22B C31B 1.319(7) .
C22B C23B 1.383(7) .
C23B C28B 1.452(9) .
C23B C24B 1.481(8) .
C24B C25B 1.374(9) .
C24B H24B 0.9500 .
C25B C26B 1.348(11) .
C25B H25B 0.9500 .
C26B C27B 1.373(13) .
C26B H26B 0.9500 .
C27B C28B 1.410(11) .
C27B H27B 0.9500 .
C28B C29B 1.418(11) .
C29B C30B 1.430(9) .
C29B H29B 0.9500 .
C30B C31B 1.409(7) .
C30B H30B 0.9500 .
C31B H31B 0.9500 .
C16' C17' 1.318(15) .
C16' C21' 1.403(14) .
C17' C18' 1.401(19) .
C17' H17C 0.9500 .
C18' C19' 1.40(2) .
C18' H18C 0.9500 .
C19' C20' 1.521(19) .
C19' C22' 1.565(14) .
C20' C21' 1.386(15) .
C20' H20C 0.9500 .
C21' H21C 0.9500 .
C22' C23' 1.371(12) .
C22' C31' 1.379(13) .
C23' C28' 1.404(11) .
C23' C24' 1.409(13) .
C24' C25' 1.451(15) .
C24' H24C 0.9500 .
C25' C26' 1.366(15) .
C25' H25C 0.9500 .
C26' C27' 1.359(16) .
C26' H26C 0.9500 .
C27' C28' 1.330(13) .
C27' H27C 0.9500 .
C28' C29' 1.363(13) .
C29' C30' 1.383(13) .
C29' H29C 0.9500 .
C30' C31' 1.537(13) .
C30' H30C 0.9500 .
C31' H31C 0.9500 .
Zn1A N1A 2.0432(17) .
Zn1A N3A 2.055(2) 18_545
Zn1A Cl2A 2.2138(7) .
Zn1A Cl1A 2.2239(6) .
N1A C5A 1.335(3) .
N1A C1A 1.338(3) .
N2A C6A 1.335(3) .
N2A C10A 1.341(3) .
N3A C11A 1.336(3) .
N3A C15A 1.343(3) .
N3A Zn1A 2.055(2) 17
C1A C2A 1.388(3) .
C1A H1AA 0.9500 .
C2A C3A 1.390(3) .
C2A H2AA 0.9500 .
C3A C4A 1.390(3) .
C3A C6A 1.487(3) .
C4A C5A 1.381(3) .
C4A H4AA 0.9500 .
C5A H5AA 0.9500 .
C6A C7A 1.386(3) .
C7A C8A 1.400(3) .
C7A H7AA 0.9500 .
C8A C9A 1.394(4) .
C8A C16A 1.484(3) .
C9A C10A 1.393(3) .
C9A H9AA 0.9500 .
C10A C13A 1.489(3) .
C11A C12A 1.378(4) .
C11A H11A 0.9500 .
C12A C13A 1.385(3) .
C12A H12A 0.9500 .
C13A C14A 1.391(3) .
C14A C15A 1.386(4) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A C21A 1.385(3) .
C16A C17A 1.401(4) .
C17A C18A 1.372(4) .
C17A H17A 0.9500 .
C18A C19A 1.386(4) .
C18A H18A 0.9500 .
C19A C20A 1.403(4) .
C19A C22A 1.499(4) .
C20A C21A 1.404(4) .
C20A H20A 0.9500 .
C21A H21A 0.9500 .
C22A C31A 1.363(5) .
C22A C23A 1.394(4) .
C23A C28A 1.416(4) .
C23A C24A 1.468(5) .
C24A C25A 1.361(4) .
C24A H24A 0.9500 .
C25A C26A 1.391(6) .
C25A H25A 0.9500 .
C26A C27A 1.344(7) .
C26A H26A 0.9500 .
C27A C28A 1.395(5) .
C27A H27A 0.9500 .
C28A C29A 1.413(6) .
C29A C30A 1.424(6) .
C29A H29A 0.9500 .
C30A C31A 1.382(5) .
C30A H30A 0.9500 .
C31A H31A 0.9500 .
C100 C107 1.346(8) 18_546
C100 C104 1.445(9) .
C100 C101 1.472(8) .
C101 C102 1.299(9) 2_655
C101 C102 1.480(10) .
C102 C101 1.299(9) 3_665
C102 C103 1.425(8) .
C103 C108 1.368(8) 17_556
C103 C104 1.407(7) .
C104 C105 1.439(9) .
C105 C109 1.462(9) .
C105 C106 1.478(9) .
C106 C109 1.351(8) 17_556
C106 C107 1.458(8) .
C107 C100 1.346(8) 17_556
C107 C108 1.468(8) .
C108 C103 1.368(8) 18_546
C108 C109 1.440(9) .
C109 C106 1.351(8) 18_546
O300 C300 1.389(15) .
O300 H300 0.8400 .
C300 H30D 0.9800 .
C300 H30E 0.9800 .
C300 H30F 0.9800 .
O400 C400 1.371(12) .
O400 H400 0.8400 .
C400 H40A 0.9800 .
C400 H40B 0.9800 .
C400 H40C 0.9800 .
C500 O500 1.429(14) .
C500 H50A 0.9800 .
C500 H50B 0.9800 .
C500 H50C 0.9800 .
O500 H500 0.8400 .
