#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512014.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_4512014
loop_
_publ_author_name
'Ordonez, Carlos'
'Fonari, Marina'
'Lindline, Jennifer'
'Wei, Qiang'
'Timofeeva, Tatiana'
_publ_section_title
;
 How Structure-Directing Cations Tune the Fluorescence of Metal--Organic
 Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5452
_journal_paper_doi               10.1021/cg5006133
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
' C54 H18 O36 Zn5, 2(C5 H9 N O), 8(C4 H12 N), H2 O'
_chemical_formula_sum            'C96 H134 N10 O39 Zn5'
_chemical_formula_weight         2378.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.757(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.31(2)
_cell_length_b                   18.952(18)
_cell_length_c                   26.57(2)
_cell_measurement_temperature    100(2)
_cell_volume                     11697(17)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1826
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44967
_diffrn_reflns_theta_full        18.86
_diffrn_reflns_theta_max         18.86
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4968
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0980P)²+80.2774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                5410
_reflns_number_total             9056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zn-BTC-Me4N.cif
_cod_data_source_block           zn-btc-me4n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4512007--4512019.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        11696(19)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4512014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.95932(7) 1.27808(9) 0.19323(6) 0.0305(5) Uani 1 1 d .
Zn2 Zn 1.03422(7) 1.26088(9) 0.31804(6) 0.0320(6) Uani 1 1 d .
Zn3 Zn 0.86825(7) 0.77568(9) 0.31884(7) 0.0352(6) Uani 1 1 d .
Zn4 Zn 1.12953(7) 0.76305(9) 0.17881(6) 0.0332(6) Uani 1 1 d .
Zn5 Zn 0.72263(8) 0.40989(9) 0.50160(6) 0.0337(6) Uani 1 1 d .
O1 O 0.9222(4) 1.2241(5) 0.1390(4) 0.033(3) Uani 1 1 d .
O2 O 0.9227(5) 1.3088(6) 0.0798(4) 0.052(3) Uani 1 1 d .
O3 O 0.8985(5) 1.3935(6) 0.2079(4) 0.057(3) Uani 1 1 d .
O4 O 0.9887(5) 1.3752(5) 0.1935(4) 0.045(3) Uani 1 1 d .
O5 O 0.9146(4) 1.2497(5) 0.2504(4) 0.030(3) Uani 1 1 d .
O6 O 0.9589(4) 1.3087(5) 0.3157(4) 0.036(3) Uani 1 1 d .
O7 O 1.0358(4) 1.2310(5) 0.2006(3) 0.030(3) Uani 1 1 d .
O8 O 1.0833(4) 1.2881(5) 0.2654(3) 0.032(3) Uani 1 1 d .
O9 O 1.0652(5) 1.2757(7) 0.3879(4) 0.046(3) Uani 1 1 d .
O10 O 1.0113(5) 1.1623(6) 0.3131(4) 0.043(3) Uani 1 1 d .
O11 O 1.0943(4) 1.3810(6) 0.3647(4) 0.044(3) Uani 1 1 d .
O12 O 1.1045(5) 1.1419(5) 0.3069(4) 0.046(3) Uani 1 1 d .
O13 O 1.0876(4) 0.8414(6) 0.2058(4) 0.037(3) Uani 1 1 d .
O14 O 1.1617(5) 0.9035(6) 0.2419(4) 0.050(3) Uani 1 1 d .
O15 O 0.8714(5) 0.9515(6) 0.3021(4) 0.047(3) Uani 1 1 d .
O16 O 0.9226(4) 0.8525(7) 0.3141(4) 0.048(3) Uani 1 1 d .
O17 O 0.9147(8) 0.7944(9) 0.4307(5) 0.106(6) Uani 1 1 d .
O18 O 0.8400(5) 0.7504(5) 0.3832(4) 0.041(3) Uani 1 1 d .
O19 O 0.9179(4) 0.6984(6) 0.3021(4) 0.040(3) Uani 1 1 d .
O20 O 0.8455(5) 0.6223(6) 0.2855(5) 0.062(4) Uani 1 1 d .
O21 O 1.1271(5) 0.7688(6) 0.1036(4) 0.042(3) Uani 1 1 d .
O22 O 1.1709(5) 0.8714(7) 0.1150(4) 0.058(3) Uani 1 1 d .
O23 O 1.0720(4) 0.6882(7) 0.1832(4) 0.038(3) Uani 1 1 d .
O24 O 1.1252(5) 0.5880(6) 0.1922(4) 0.051(3) Uani 1 1 d .
O25 O 0.8471(5) 0.7883(8) 0.2133(4) 0.076(5) Uani 1 1 d .
O26 O 0.7954(4) 0.7889(5) 0.2805(4) 0.042(3) Uani 1 1 d .
O27 O 1.1589(5) 0.7257(6) 0.2813(4) 0.050(3) Uani 1 1 d .
O28 O 1.2055(4) 0.7438(5) 0.2127(4) 0.037(3) Uani 1 1 d .
O29 O 0.7729(5) 0.4898(5) 0.5176(4) 0.044(3) Uani 1 1 d .
O30 O 0.7578(4) 0.5212(6) 0.4360(5) 0.044(3) Uani 1 1 d .
O31 O 0.6459(4) 0.4474(6) 0.4826(4) 0.040(3) Uani 1 1 d .
O32 O 0.6075(5) 0.4805(5) 0.4064(5) 0.046(3) Uani 1 1 d .
O33 O 0.7255(5) 0.3652(6) 0.5677(4) 0.040(3) Uani 1 1 d .
O34 O 0.6426(5) 0.3095(6) 0.5460(4) 0.047(3) Uani 1 1 d .
O35 O 0.8437(5) 0.3524(7) 0.4641(4) 0.063(4) Uani 1 1 d .
O36 O 0.7485(4) 0.3467(5) 0.4510(3) 0.040(3) Uani 1 1 d .
C1 C 0.9144(6) 1.2479(10) 0.0922(7) 0.031(4) Uani 1 1 d .
C2 C 0.8935(6) 1.1910(8) 0.0539(5) 0.0306(17) Uani 1 1 d .
C3 C 0.9150(7) 1.2826(9) 0.2912(7) 0.036(3) Uani 1 1 d .
C4 C 0.8828(6) 1.2109(8) 0.0018(5) 0.0306(17) Uani 1 1 d .
H4 H 0.8886 1.2570 -0.0087 0.037 Uiso 1 1 calc R
C5 C 0.8634(6) 1.1581(8) -0.0325(6) 0.0306(17) Uani 1 1 d .
C6 C 0.8567(6) 1.0901(8) -0.0157(5) 0.0306(17) Uani 1 1 d .
H6 H 0.8423 1.0563 -0.0388 0.037 Uiso 1 1 calc R
C7 C 0.8703(6) 1.0693(8) 0.0341(5) 0.0306(17) Uani 1 1 d .
C8 C 0.8889(6) 1.1231(8) 0.0692(6) 0.0306(17) Uani 1 1 d .
H8 H 0.8980 1.1116 0.1030 0.037 Uiso 1 1 calc R
C9 C 0.9487(9) 1.4115(10) 0.2063(6) 0.036(3) Uani 1 1 d .
C10 C 0.8581(7) 1.2913(8) 0.3126(6) 0.036(3) Uani 1 1 d .
C11 C 0.8554(6) 1.3083(8) 0.3639(6) 0.035(4) Uani 1 1 d .
H11 H 0.8889 1.3105 0.3854 0.042 Uiso 1 1 calc R
C12 C 1.0811(7) 1.2562(8) 0.2237(6) 0.027(2) Uani 1 1 d .
C13 C 1.1369(6) 1.2415(7) 0.2008(5) 0.027(2) Uani 1 1 d .
C14 C 1.1370(6) 1.2230(7) 0.1503(5) 0.027(2) Uani 1 1 d .
H14 H 1.1029 1.2250 0.1296 0.032 Uiso 1 1 calc R
C15 C 1.1876(6) 1.2464(7) 0.2288(5) 0.027(2) Uani 1 1 d .
H15 H 1.1877 1.2626 0.2619 0.032 Uiso 1 1 calc R
C16 C 1.0899(7) 1.3344(11) 0.3967(7) 0.041(5) Uani 1 1 d .
C17 C 1.0529(9) 1.1232(9) 0.3051(6) 0.034(4) Uani 1 1 d .
C18 C 1.0388(6) 1.0467(8) 0.2920(5) 0.0303(18) Uani 1 1 d .
C19 C 0.9841(6) 1.0199(8) 0.2989(5) 0.0303(18) Uani 1 1 d .
H19 H 0.9563 1.0489 0.3113 0.036 Uiso 1 1 calc R
C20 C 0.9714(6) 0.9510(8) 0.2872(5) 0.0303(18) Uani 1 1 d .
C21 C 1.0122(6) 0.9086(8) 0.2650(5) 0.0303(18) Uani 1 1 d .
H21 H 1.0026 0.8628 0.2548 0.036 Uiso 1 1 calc R
C22 C 1.0664(6) 0.9350(8) 0.2583(5) 0.0303(18) Uani 1 1 d .
C23 C 1.0795(7) 1.0019(7) 0.2738(5) 0.0303(18) Uani 1 1 d .
H23 H 1.1169 1.0182 0.2722 0.036 Uiso 1 1 calc R
C24 C 0.9162(8) 0.9175(11) 0.3021(5) 0.033(4) Uani 1 1 d .
C25 C 1.2032(8) 0.7319(8) 0.2614(7) 0.028(4) Uani 1 1 d .
C26 C 1.1087(9) 0.8906(9) 0.2336(6) 0.037(5) Uani 1 1 d .
C27 C 0.8734(9) 0.7532(11) 0.4229(8) 0.051(5) Uani 1 1 d .
C28 C 1.2631(7) 0.7050(7) 0.3393(7) 0.031(4) Uani 1 1 d .
H28 H 1.2293 0.6907 0.3526 0.038 Uiso 1 1 calc R
C29 C 0.8638(7) 0.7017(9) 0.4641(6) 0.035(4) Uani 1 1 d .
C30 C 0.8912(7) 0.7081(9) 0.5125(8) 0.042(5) Uani 1 1 d .
H30 H 0.9167 0.7452 0.5193 0.050 Uiso 1 1 calc R
C31 C 0.8816(7) 0.6612(9) 0.5509(6) 0.031(4) Uani 1 1 d .
C32 C 0.8451(8) 0.6047(10) 0.5396(7) 0.044(5) Uani 1 1 d .
H32 H 0.8390 0.5720 0.5647 0.053 Uiso 1 1 calc R
C33 C 0.8167(7) 0.5950(9) 0.4910(7) 0.031(4) Uani 1 1 d .
C34 C 0.8267(6) 0.6439(9) 0.4543(6) 0.025(4) Uani 1 1 d .
H34 H 0.8084 0.6385 0.4220 0.030 Uiso 1 1 calc R
C35 C 0.7793(6) 0.5324(10) 0.4797(8) 0.036(5) Uani 1 1 d .
C36 C 0.8013(8) 0.7925(9) 0.2319(7) 0.043(5) Uani 1 1 d .
C37 C 0.7456(7) 0.7995(7) 0.1991(6) 0.028(4) Uani 1 1 d .
C38 C 0.6923(7) 0.7894(7) 0.2174(6) 0.031(4) Uani 1 1 d .
H38 H 0.6908 0.7808 0.2517 0.037 Uiso 1 1 calc R
C39 C 0.8963(10) 0.6433(11) 0.2822(6) 0.042(5) Uani 1 1 d .
C40 C 0.9378(8) 0.6024(9) 0.2523(6) 0.037(4) Uani 1 1 d .
C41 C 0.9231(7) 0.5326(11) 0.2399(6) 0.045(5) Uani 1 1 d .
H41 H 0.8874 0.5145 0.2466 0.054 Uiso 1 1 calc R
C42 C 0.9632(9) 0.4906(9) 0.2174(6) 0.041(5) Uani 1 1 d .
C43 C 1.0153(8) 0.5187(10) 0.2053(5) 0.038(5) Uani 1 1 d .
H43 H 1.0426 0.4901 0.1918 0.045 Uiso 1 1 calc R
C44 C 1.0265(7) 0.5903(9) 0.2137(6) 0.028(4) Uani 1 1 d .
C45 C 0.9880(8) 0.6305(9) 0.2378(6) 0.032(4) Uani 1 1 d .
H45 H 0.9963 0.6778 0.2445 0.039 Uiso 1 1 calc R
C46 C 1.0801(9) 0.6220(12) 0.1951(6) 0.045(5) Uani 1 1 d .
C47 C 0.6280(7) 0.4938(8) 0.4484(7) 0.029(4) Uani 1 1 d .
C48 C 0.7993(8) 0.3427(8) 0.4371(6) 0.034(2) Uani 1 1 d .
C49 C 0.8018(6) 0.3218(8) 0.3826(6) 0.034(2) Uani 1 1 d .
C50 C 0.7524(6) 0.3176(8) 0.3511(6) 0.034(2) Uani 1 1 d .
H50 H 0.7171 0.3269 0.3636 0.040 Uiso 1 1 calc R
C51 C 0.6844(9) 0.3256(9) 0.5767(6) 0.037(5) Uani 1 1 d .
C52 C 1.1467(8) 0.8269(11) 0.0872(6) 0.040(5) Uani 1 1 d .
C53 C 1.2607(7) 0.7285(7) 0.2894(6) 0.029(4) Uani 1 1 d .
C54 C 1.3139(7) 0.7022(8) 0.3694(6) 0.033(4) Uani 1 1 d .
N1A N 0.3024(6) 0.9815(7) 0.2087(5) 0.042(4) Uani 1 1 d .
C1A C 0.2707(9) 0.9374(11) 0.1687(7) 0.088(7) Uani 1 1 d .
H1A1 H 0.2973 0.9066 0.1539 0.132 Uiso 1 1 calc R
H1A2 H 0.2526 0.9676 0.1431 0.132 Uiso 1 1 calc R
H1A3 H 0.2420 0.9098 0.1835 0.132 Uiso 1 1 calc R
C2A C 0.3295(9) 0.9348(10) 0.2481(9) 0.092(7) Uani 1 1 d .
H2A1 H 0.3446 0.9626 0.2764 0.139 Uiso 1 1 calc R
H2A2 H 0.3603 0.9090 0.2347 0.139 Uiso 1 1 calc R
H2A3 H 0.3014 0.9023 0.2588 0.139 Uiso 1 1 calc R
C3A C 0.3466(8) 1.0233(11) 0.1839(7) 0.078(7) Uani 1 1 d .
H3A1 H 0.3655 1.0551 0.2080 0.116 Uiso 1 1 calc R
H3A2 H 0.3282 1.0497 0.1563 0.116 Uiso 1 1 calc R
H3A3 H 0.3744 0.9918 0.1715 0.116 Uiso 1 1 calc R
C4A C 0.2617(8) 1.0301(10) 0.2313(7) 0.069(6) Uani 1 1 d .
H4A1 H 0.2321 1.0032 0.2455 0.103 Uiso 1 1 calc R
H4A2 H 0.2445 1.0610 0.2056 0.103 Uiso 1 1 calc R
H4A3 H 0.2820 1.0576 0.2574 0.103 Uiso 1 1 calc R
N1B N 0.0440(6) 0.5093(8) 0.6011(5) 0.051(4) Uani 1 1 d .
C1B C 0.1040(7) 0.5156(10) 0.6271(6) 0.056(5) Uani 1 1 d .
H1B1 H 0.1307 0.5265 0.6026 0.084 Uiso 1 1 calc R
H1B2 H 0.1147 0.4718 0.6434 0.084 Uiso 1 1 calc R
H1B3 H 0.1047 0.5526 0.6519 0.084 Uiso 1 1 calc R
C2B C 0.0282(8) 0.5773(10) 0.5749(7) 0.064(6) Uani 1 1 d .
H2B1 H 0.0553 0.5873 0.5505 0.096 Uiso 1 1 calc R
H2B2 H 0.0290 0.6147 0.5993 0.096 Uiso 1 1 calc R
H2B3 H -0.0097 0.5735 0.5581 0.096 Uiso 1 1 calc R
C3B C 0.0416(7) 0.4503(9) 0.5640(7) 0.061(5) Uani 1 1 d .
H3B1 H 0.0028 0.4447 0.5494 0.091 Uiso 1 1 calc R
H3B2 H 0.0541 0.4075 0.5808 0.091 Uiso 1 1 calc R
H3B3 H 0.0663 0.4607 0.5378 0.091 Uiso 1 1 calc R
C4B C 0.0005(7) 0.4970(10) 0.6398(7) 0.061(5) Uani 1 1 d .
H4B1 H 0.0067 0.5306 0.6667 0.091 Uiso 1 1 calc R
H4B2 H 0.0050 0.4501 0.6532 0.091 Uiso 1 1 calc R
H4B3 H -0.0378 0.5024 0.6239 0.091 Uiso 1 1 calc R
N1C N 0.2230(6) 0.1669(7) 0.4002(5) 0.047(4) Uani 1 1 d .
C1C C 0.1701(7) 0.1408(10) 0.4227(6) 0.057(5) Uani 1 1 d .
H1C1 H 0.1601 0.1729 0.4485 0.086 Uiso 1 1 calc R
H1C2 H 0.1775 0.0949 0.4372 0.086 Uiso 1 1 calc R
H1C3 H 0.1389 0.1377 0.3969 0.086 Uiso 1 1 calc R
C2C C 0.2362(7) 0.1187(9) 0.3572(7) 0.066(6) Uani 1 1 d .
H2C1 H 0.2447 0.0722 0.3701 0.098 Uiso 1 1 calc R
H2C2 H 0.2688 0.1366 0.3414 0.098 Uiso 1 1 calc R
H2C3 H 0.2035 0.1167 0.3328 0.098 Uiso 1 1 calc R
C3C C 0.2723(8) 0.1702(10) 0.4383(7) 0.069(6) Uani 1 1 d .
H3C1 H 0.2650 0.2049 0.4633 0.104 Uiso 1 1 calc R
H3C2 H 0.3063 0.1829 0.4224 0.104 Uiso 1 1 calc R
H3C3 H 0.2778 0.1249 0.4542 0.104 Uiso 1 1 calc R
C4C C 0.2116(7) 0.2374(10) 0.3785(7) 0.062(6) Uani 1 1 d .
H4C1 H 0.1806 0.2346 0.3524 0.093 Uiso 1 1 calc R
H4C2 H 0.2456 0.2546 0.3645 0.093 Uiso 1 1 calc R
H4C3 H 0.2011 0.2689 0.4045 0.093 Uiso 1 1 calc R
N1D N 0.7760(6) 0.4022(10) 0.1210(6) 0.066(5) Uani 1 1 d .
C1D C 0.7207(8) 0.4112(17) 0.0896(11) 0.163(15) Uani 1 1 d .
H1D1 H 0.7253 0.3959 0.0558 0.244 Uiso 1 1 calc R
H1D2 H 0.7098 0.4601 0.0893 0.244 Uiso 1 1 calc R
H1D3 H 0.6914 0.3836 0.1035 0.244 Uiso 1 1 calc R
C2D C 0.7897(9) 0.3290(13) 0.1295(8) 0.091(7) Uani 1 1 d .
H2D1 H 0.7912 0.3055 0.0976 0.136 Uiso 1 1 calc R
H2D2 H 0.7607 0.3075 0.1480 0.136 Uiso 1 1 calc R
H2D3 H 0.8264 0.3251 0.1485 0.136 Uiso 1 1 calc R
C3D C 0.8238(9) 0.4385(13) 0.1000(9) 0.114(9) Uani 1 1 d .
H3D1 H 0.8588 0.4291 0.1207 0.171 Uiso 1 1 calc R
H3D2 H 0.8166 0.4883 0.0993 0.171 Uiso 1 1 calc R
H3D3 H 0.8276 0.4218 0.0663 0.171 Uiso 1 1 calc R
C4D C 0.7658(10) 0.4361(11) 0.1706(9) 0.099(8) Uani 1 1 d .
H4D1 H 0.7332 0.4144 0.1841 0.148 Uiso 1 1 calc R
H4D2 H 0.7584 0.4855 0.1655 0.148 Uiso 1 1 calc R
H4D3 H 0.7992 0.4301 0.1938 0.148 Uiso 1 1 calc R
N1E N 0.6972(6) 0.5758(7) 0.2943(5) 0.042(4) Uani 1 1 d .
C1E C 0.7161(7) 0.6299(9) 0.3322(6) 0.049(5) Uani 1 1 d .
H1E1 H 0.7140 0.6109 0.3655 0.074 Uiso 1 1 calc R
H1E2 H 0.6914 0.6704 0.3280 0.074 Uiso 1 1 calc R
H1E3 H 0.7550 0.6436 0.3278 0.074 Uiso 1 1 calc R
C2E C 0.7328(7) 0.5111(9) 0.3040(6) 0.055(5) Uani 1 1 d .
H2E1 H 0.7722 0.5216 0.2990 0.082 Uiso 1 1 calc R
H2E2 H 0.7191 0.4745 0.2810 0.082 Uiso 1 1 calc R
H2E3 H 0.7300 0.4957 0.3381 0.082 Uiso 1 1 calc R
C3E C 0.6355(7) 0.5565(10) 0.3003(6) 0.058(5) Uani 1 1 d .
H3E1 H 0.6329 0.5347 0.3326 0.088 Uiso 1 1 calc R
H3E2 H 0.6222 0.5242 0.2741 0.088 Uiso 1 1 calc R
H3E3 H 0.6123 0.5983 0.2980 0.088 Uiso 1 1 calc R
C4E C 0.7031(8) 0.6013(10) 0.2424(6) 0.068(6) Uani 1 1 d .
H4E1 H 0.6790 0.6419 0.2359 0.102 Uiso 1 1 calc R
H4E2 H 0.6916 0.5647 0.2187 0.102 Uiso 1 1 calc R
H4E3 H 0.7425 0.6139 0.2390 0.102 Uiso 1 1 calc R
N1F N 0.0531(6) 0.0310(7) 0.1168(5) 0.047(4) Uani 1 1 d .
C1F C 0.1139(7) 0.0314(9) 0.1376(6) 0.048(5) Uani 1 1 d .
H1F1 H 0.1261 0.0791 0.1443 0.072 Uiso 1 1 calc R
H1F2 H 0.1375 0.0106 0.1136 0.072 Uiso 1 1 calc R
H1F3 H 0.1177 0.0047 0.1685 0.072 Uiso 1 1 calc R
C2F C 0.0164(7) 0.0600(9) 0.1546(6) 0.058(5) Uani 1 1 d .
H2F1 H 0.0216 0.0326 0.1851 0.088 Uiso 1 1 calc R
H2F2 H -0.0232 0.0580 0.1416 0.088 Uiso 1 1 calc R
H2F3 H 0.0271 0.1081 0.1617 0.088 Uiso 1 1 calc R
C3F C 0.0340(7) -0.0444(10) 0.1042(7) 0.060(5) Uani 1 1 d .
H3F1 H 0.0537 -0.0612 0.0762 0.089 Uiso 1 1 calc R
H3F2 H -0.0068 -0.0453 0.0955 0.089 Uiso 1 1 calc R
H3F3 H 0.0432 -0.0741 0.1330 0.089 Uiso 1 1 calc R
C4F C 0.0452(8) 0.0721(9) 0.0689(6) 0.054(5) Uani 1 1 d .
H4F1 H 0.0583 0.1196 0.0749 0.081 Uiso 1 1 calc R
H4F2 H 0.0052 0.0725 0.0570 0.081 Uiso 1 1 calc R
H4F3 H 0.0671 0.0505 0.0440 0.081 Uiso 1 1 calc R
N1H N 0.0731(7) 0.7502(10) 0.3919(6) 0.080(6) Uani 1 1 d .
C1H C 0.0410(10) 0.7434(13) 0.4373(9) 0.116(4) Uani 1 1 d .
H1H1 H 0.0068 0.7719 0.4334 0.174 Uiso 1 1 calc R
H1H2 H 0.0648 0.7590 0.4664 0.174 Uiso 1 1 calc R
H1H3 H 0.0305 0.6949 0.4417 0.174 Uiso 1 1 calc R
C2H C 0.0540(10) 0.8121(14) 0.3657(9) 0.116(4) Uani 1 1 d .
H2H1 H 0.0678 0.8122 0.3327 0.174 Uiso 1 1 calc R
H2H2 H 0.0685 0.8528 0.3841 0.174 Uiso 1 1 calc R
H2H3 H 0.0127 0.8133 0.3627 0.174 Uiso 1 1 calc R
C3H C 0.1356(10) 0.7532(13) 0.4069(9) 0.116(4) Uani 1 1 d .
H3H1 H 0.1555 0.7213 0.3862 0.174 Uiso 1 1 calc R
H3H2 H 0.1426 0.7399 0.4417 0.174 Uiso 1 1 calc R
H3H3 H 0.1494 0.8003 0.4024 0.174 Uiso 1 1 calc R
C4H C 0.0640(10) 0.6873(14) 0.3605(10) 0.116(4) Uani 1 1 d .
H4H1 H 0.0239 0.6751 0.3577 0.174 Uiso 1 1 calc R
H4H2 H 0.0860 0.6488 0.3756 0.174 Uiso 1 1 calc R
H4H3 H 0.0762 0.6965 0.3274 0.174 Uiso 1 1 calc R
N1K N 0.9371(6) 0.7619(9) 0.1013(5) 0.056(4) Uani 1 1 d .
C1K C 0.9793(10) 0.7728(19) 0.0621(9) 0.160(14) Uani 1 1 d .
H1K1 H 0.9765 0.7343 0.0386 0.240 Uiso 1 1 calc R
H1K2 H 1.0176 0.7750 0.0783 0.240 Uiso 1 1 calc R
H1K3 H 0.9706 0.8162 0.0444 0.240 Uiso 1 1 calc R
C2K C 0.8796(8) 0.7802(12) 0.0780(8) 0.090(7) Uani 1 1 d .
H2K1 H 0.8747 0.7605 0.0446 0.134 Uiso 1 1 calc R
H2K2 H 0.8758 0.8306 0.0761 0.134 Uiso 1 1 calc R
H2K3 H 0.8509 0.7613 0.0981 0.134 Uiso 1 1 calc R
C3K C 0.9395(12) 0.6885(12) 0.1173(9) 0.123(10) Uani 1 1 d .
H3K1 H 0.9033 0.6754 0.1295 0.184 Uiso 1 1 calc R
H3K2 H 0.9696 0.6827 0.1439 0.184 Uiso 1 1 calc R
H3K3 H 0.9471 0.6590 0.0893 0.184 Uiso 1 1 calc R
C4K C 0.9514(8) 0.8074(10) 0.1446(7) 0.075(6) Uani 1 1 d .
H4K1 H 0.9203 0.8071 0.1661 0.112 Uiso 1 1 calc R
H4K2 H 0.9577 0.8546 0.1333 0.112 Uiso 1 1 calc R
H4K3 H 0.9857 0.7903 0.1632 0.112 Uiso 1 1 calc R
O1S O 0.8993(8) 0.5789(11) 1.0245(7) 0.142(7) Uani 1 1 d .
N1S N 0.9398(12) 0.5465(18) 0.9512(11) 0.172(11) Uani 1 1 d .
C1S C 0.9147(14) 0.533(2) 0.9908(14) 0.158(7) Uani 1 1 d .
C2S C 0.9054(13) 0.4569(18) 0.9933(10) 0.158(7) Uani 1 1 d .
H2S1 H 0.9207 0.4382 1.0257 0.190 Uiso 1 1 calc R
H2S2 H 0.8647 0.4458 0.9884 0.190 Uiso 1 1 calc R
C3S C 0.9361(13) 0.4283(18) 0.9527(10) 0.158(7) Uani 1 1 d .
H3S1 H 0.9138 0.3912 0.9352 0.190 Uiso 1 1 calc R
H3S2 H 0.9728 0.4089 0.9658 0.190 Uiso 1 1 calc R
C4S C 0.9451(13) 0.4899(18) 0.9167(12) 0.158(7) Uani 1 1 d .
H4S1 H 0.9829 0.4886 0.9039 0.190 Uiso 1 1 calc R
H4S2 H 0.9156 0.4915 0.8888 0.190 Uiso 1 1 calc R
C5S C 0.9414(14) 0.624(2) 0.9302(13) 0.185(16) Uani 1 1 d .
H5S1 H 0.9231 0.6549 0.9523 0.278 Uiso 1 1 calc R
H5S2 H 0.9214 0.6252 0.8971 0.278 Uiso 1 1 calc R
H5S3 H 0.9807 0.6378 0.9282 0.278 Uiso 1 1 calc R
O1P O 0.2443(6) 1.0056(8) 0.4725(5) 0.012(5) Uiso 0.536(14) 1 d P
N1P N 0.2612(11) 0.8868(14) 0.4512(9) 0.055(8) Uiso 0.536(14) 1 d P
C1P C 0.2509(14) 0.946(2) 0.4807(13) 0.061(11) Uiso 0.536(14) 1 d P
C2P C 0.2487(15) 0.8987(17) 0.5371(12) 0.060(10) Uiso 0.536(14) 1 d P
H2P1 H 0.2844 0.9042 0.5582 0.072 Uiso 0.536(14) 1 calc PR
H2P2 H 0.2171 0.9145 0.5558 0.072 Uiso 0.536(14) 1 calc PR
C3P C 0.2410(12) 0.8294(14) 0.5221(10) 0.033(8) Uiso 0.536(14) 1 d P
H3P1 H 0.2002 0.8189 0.5164 0.039 Uiso 0.536(14) 1 calc PR
H3P2 H 0.2578 0.7980 0.5481 0.039 Uiso 0.536(14) 1 calc PR
C4P C 0.2693(14) 0.8192(17) 0.4749(12) 0.061(11) Uiso 0.536(14) 1 d P
H4P1 H 0.3099 0.8082 0.4818 0.073 Uiso 0.536(14) 1 calc PR
H4P2 H 0.2509 0.7820 0.4543 0.073 Uiso 0.536(14) 1 calc PR
C5P C 0.2799(9) 0.9070(13) 0.3973(9) 0.15(2) Uiso 0.536(14) 1 d P
H5P1 H 0.2463 0.9105 0.3739 0.222 Uiso 0.536(14) 1 calc PR
H5P2 H 0.3050 0.8712 0.3860 0.222 Uiso 0.536(14) 1 calc PR
H5P3 H 0.2996 0.9515 0.3991 0.222 Uiso 0.536(14) 1 calc PR
O1R O 0.0856(9) 0.8860(13) 0.5988(9) 0.156(16) Uiso 0.464(14) 1 d PR
N1R N 0.0962(9) 0.9399(13) 0.5230(9) 0.129(17) Uiso 0.464(14) 1 d PR
C1R C 0.0825(9) 0.9505(13) 0.5686(9) 0.081(15) Uiso 0.464(14) 1 d PR
C2R C 0.0572(9) 1.0168(13) 0.5724(9) 0.16(3) Uiso 0.464(14) 1 d PR
H2R1 H 0.0731 1.0421 0.6022 0.189 Uiso 0.464(14) 1 calc PR
H2R2 H 0.0158 1.0135 0.5729 0.189 Uiso 0.464(14) 1 calc PR
C3R C 0.076(3) 1.054(3) 0.520(2) 0.11(2) Uiso 0.464(14) 1 d P
H3R1 H 0.0417 1.0659 0.4980 0.130 Uiso 0.464(14) 1 calc PR
H3R2 H 0.0973 1.0969 0.5276 0.130 Uiso 0.464(14) 1 calc PR
C4R C 0.097(3) 1.024(3) 0.504(2) 0.11(2) Uiso 0.464(14) 1 d P
H4R1 H 0.1370 1.0400 0.5080 0.137 Uiso 0.464(14) 1 calc PR
H4R2 H 0.0853 1.0250 0.4682 0.137 Uiso 0.464(14) 1 calc PR
C5R C 0.1023(12) 0.8926(15) 0.4829(11) 0.026(9) Uiso 0.464(14) 1 d P
H5R1 H 0.1219 0.8509 0.4956 0.039 Uiso 0.464(14) 1 calc PR
H5R2 H 0.1242 0.9146 0.4582 0.039 Uiso 0.464(14) 1 calc PR
H5R3 H 0.0650 0.8800 0.4676 0.039 Uiso 0.464(14) 1 calc PR
O1W O 0.8911(5) 0.4335(7) 0.5422(4) 0.056(3) Uani 1 1 d D
H1W H 0.884(6) 0.415(9) 0.513(3) 0.084 Uiso 1 1 d D
H2W H 0.863(4) 0.433(10) 0.561(4) 0.084 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O4 129.8(4) . .
O1 Zn1 O5 101.4(4) . .
O4 Zn1 O5 117.1(4) . .
O1 Zn1 O7 100.4(4) . .
O4 Zn1 O7 96.4(5) . .
O5 Zn1 O7 109.1(4) . .
O1 Zn1 C9 125.9(5) . .
O4 Zn1 C9 27.6(5) . .
O5 Zn1 C9 95.8(5) . .
O7 Zn1 C9 121.6(5) . .
O10 Zn2 O8 112.4(4) . .
O10 Zn2 O9 106.2(5) . .
O8 Zn2 O9 116.8(5) . .
O10 Zn2 O6 101.5(5) . .
O8 Zn2 O6 115.4(4) . .
O9 Zn2 O6 102.8(4) . .
O26 Zn3 O16 114.9(5) . .
O26 Zn3 O19 119.6(5) . .
O16 Zn3 O19 98.4(5) . .
O26 Zn3 O18 98.6(5) . .
O16 Zn3 O18 120.8(5) . .
O19 Zn3 O18 105.5(4) . .
O13 Zn4 O28 115.8(4) . .
O13 Zn4 O23 99.4(5) . .
O28 Zn4 O23 115.8(5) . .
O13 Zn4 O21 110.7(4) . .
O28 Zn4 O21 114.9(4) . .
O23 Zn4 O21 97.8(5) . .
O36 Zn5 O29 114.7(4) . .
O36 Zn5 O33 111.6(4) . .
O29 Zn5 O33 99.6(5) . .
O36 Zn5 O31 112.1(4) . .
O29 Zn5 O31 107.3(4) . .
O33 Zn5 O31 110.8(4) . .
C1 O1 Zn1 122.9(10) . .
C9 O4 Zn1 104.7(11) . .
C3 O5 Zn1 124.1(10) . .
C3 O6 Zn2 121.0(10) . .
C12 O7 Zn1 125.6(9) . .
C12 O8 Zn2 121.4(9) . .
C16 O9 Zn2 115.3(11) . .
C17 O10 Zn2 111.5(10) . .
C26 O13 Zn4 126.5(11) . .
C24 O16 Zn3 132.4(11) . .
C27 O18 Zn3 119.7(10) . .
C39 O19 Zn3 119.8(11) . .
C52 O21 Zn4 114.0(10) . .
C46 O23 Zn4 128.7(11) . .
C36 O26 Zn3 111.6(9) . .
C25 O28 Zn4 112.1(9) . .
C35 O29 Zn5 114.7(10) . .
C47 O31 Zn5 131.1(9) . .
C51 O33 Zn5 117.6(10) . .
C48 O36 Zn5 126.2(10) . .
O2 C1 O1 124.3(14) . .
O2 C1 C2 122.4(15) . .
O1 C1 C2 113.3(15) . .
C8 C2 C4 121.9(14) . .
C8 C2 C1 119.7(14) . .
C4 C2 C1 118.3(14) . .
O5 C3 O6 126.0(15) . .
O5 C3 C10 116.2(15) . .
O6 C3 C10 117.7(16) . .
C5 C4 C2 117.3(14) . .
C5 C4 H4 121.3 . .
C2 C4 H4 121.3 . .
C6 C5 C4 119.7(14) . .
C6 C5 C52 119.0(14) . 3_775
C4 C5 C52 121.2(15) . 3_775
C5 C6 C7 123.4(14) . .
C5 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C6 C7 C8 116.9(14) . .
C6 C7 C47 124.2(14) . 2_655
C8 C7 C47 118.7(14) . 2_655
C2 C8 C7 120.6(14) . .
C2 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
O3 C9 O4 127.1(17) . .
O3 C9 C42 117.1(17) . 1_565
O4 C9 C42 115.6(17) . 1_565
O3 C9 Zn1 80.4(10) . .
O4 C9 Zn1 47.7(8) . .
C42 C9 Zn1 161.9(14) 1_565 .
C38 C10 C11 117.8(14) 2_655 .
C38 C10 C3 121.5(15) 2_655 .
C11 C10 C3 120.4(15) . .
C49 C11 C10 119.8(13) 1_565 .
C49 C11 H11 120.1 1_565 .
C10 C11 H11 120.1 . .
O8 C12 O7 125.3(13) . .
O8 C12 C13 118.1(14) . .
O7 C12 C13 116.5(13) . .
C15 C13 C14 118.6(13) . .
C15 C13 C12 120.8(13) . .
C14 C13 C12 120.6(13) . .
C54 C14 C13 121.2(14) 2_755 .
C54 C14 H14 119.4 2_755 .
C13 C14 H14 119.4 . .
C13 C15 C53 122.9(14) . 2_755
C13 C15 H15 118.6 . .
C53 C15 H15 118.6 2_755 .
O11 C16 O9 124.4(17) . .
O11 C16 C31 123.1(18) . 3_776
O9 C16 C31 112.4(17) . 3_776
O12 C17 O10 125.6(15) . .
O12 C17 C18 117.9(17) . .
O10 C17 C18 116.6(16) . .
C23 C18 C19 118.7(14) . .
C23 C18 C17 121.4(15) . .
C19 C18 C17 119.9(15) . .
C20 C19 C18 119.9(15) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.8(14) . .
C19 C20 C24 120.8(15) . .
C21 C20 C24 119.2(14) . .
C22 C21 C20 120.1(14) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 118.8(15) . .
C23 C22 C26 121.4(15) . .
C21 C22 C26 119.8(15) . .
C22 C23 C18 122.3(15) . .
C22 C23 H23 118.9 . .
C18 C23 H23 118.9 . .
O15 C24 O16 126.0(15) . .
O15 C24 C20 121.5(16) . .
O16 C24 C20 112.5(16) . .
O27 C25 O28 123.5(14) . .
O27 C25 C53 123.5(16) . .
O28 C25 C53 113.0(16) . .
O14 C26 O13 125.0(15) . .
O14 C26 C22 119.3(16) . .
O13 C26 C22 115.7(17) . .
O17 C27 O18 125.7(17) . .
O17 C27 C29 116.6(19) . .
O18 C27 C29 117.7(19) . .
C54 C28 C53 122.0(14) . .
C54 C28 H28 119.0 . .
C53 C28 H28 119.0 . .
C30 C29 C34 117.8(14) . .
C30 C29 C27 122.2(18) . .
C34 C29 C27 119.9(17) . .
C31 C30 C29 122.3(15) . .
C31 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C32 C31 C30 118.1(16) . .
C32 C31 C16 117.6(17) . 3_776
C30 C31 C16 124.3(18) . 3_776
C31 C32 C33 122.1(16) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C34 C33 C32 117.8(15) . .
C34 C33 C35 121.5(16) . .
C32 C33 C35 120.6(17) . .
C33 C34 C29 121.9(14) . .
C33 C34 H34 119.0 . .
C29 C34 H34 119.0 . .
O30 C35 O29 123.4(16) . .
O30 C35 C33 120.5(17) . .
O29 C35 C33 116.0(16) . .
O25 C36 O26 124.4(14) . .
O25 C36 C37 120.8(16) . .
O26 C36 C37 114.8(16) . .
C50 C37 C38 118.5(14) 2_655 .
C50 C37 C36 118.9(15) 2_655 .
C38 C37 C36 122.6(14) . .
C10 C38 C37 123.1(14) 2_645 .
C10 C38 H38 118.4 2_645 .
C37 C38 H38 118.4 . .
O19 C39 O20 125.5(16) . .
O19 C39 C40 113.2(18) . .
O20 C39 C40 121.3(18) . .
C45 C40 C41 120.1(16) . .
C45 C40 C39 123.0(17) . .
C41 C40 C39 116.9(18) . .
C40 C41 C42 118.6(16) . .
C40 C41 H41 120.7 . .
C42 C41 H41 120.7 . .
C43 C42 C41 120.6(15) . .
C43 C42 C9 120.4(18) . 1_545
C41 C42 C9 119.0(18) . 1_545
C42 C43 C44 119.4(15) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C45 C44 C43 119.6(15) . .
C45 C44 C46 121.5(17) . .
C43 C44 C46 118.9(18) . .
C40 C45 C44 121.3(15) . .
C40 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
O24 C46 O23 126.2(17) . .
O24 C46 C44 122.9(17) . .
O23 C46 C44 110.9(18) . .
O32 C47 O31 125.6(14) . .
O32 C47 C7 119.0(15) . 2_645
O31 C47 C7 115.2(15) . 2_645
O35 C48 O36 125.7(15) . .
O35 C48 C49 120.4(15) . .
O36 C48 C49 114.0(15) . .
C50 C49 C11 120.1(14) . 1_545
C50 C49 C48 120.3(14) . .
C11 C49 C48 119.6(14) 1_545 .
C49 C50 C37 120.7(14) . 2_645
C49 C50 H50 119.7 . .
C37 C50 H50 119.7 2_645 .
O33 C51 O34 125.8(15) . .
O33 C51 C54 115.2(17) . 3_766
O34 C51 C54 119.0(17) . 3_766
O22 C52 O21 123.0(15) . .
O22 C52 C5 119.1(17) . 3_775
O21 C52 C5 117.8(17) . 3_775
C15 C53 C28 116.4(14) 2_745 .
C15 C53 C25 126.6(15) 2_745 .
C28 C53 C25 117.0(15) . .
C14 C54 C28 118.5(14) 2_745 .
C14 C54 C51 120.5(16) 2_745 3_766
C28 C54 C51 121.0(15) . 3_766
C2A N1A C4A 109.7(14) . .
C2A N1A C3A 111.2(15) . .
C4A N1A C3A 109.7(13) . .
C2A N1A C1A 109.0(15) . .
C4A N1A C1A 109.8(14) . .
C3A N1A C1A 107.4(13) . .
N1A C1A H1A1 109.5 . .
N1A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
N1A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
N1A C2A H2A1 109.5 . .
N1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
N1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1A C3A H3A1 109.5 . .
N1A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
N1A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
N1A C4A H4A1 109.5 . .
N1A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
N1A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C3B N1B C2B 110.2(14) . .
C3B N1B C1B 110.2(13) . .
C2B N1B C1B 109.1(13) . .
C3B N1B C4B 110.0(13) . .
C2B N1B C4B 107.1(13) . .
C1B N1B C4B 110.3(13) . .
N1B C1B H1B1 109.5 . .
N1B C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
N1B C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
N1B C2B H2B1 109.5 . .
N1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
N1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
N1B C3B H3B1 109.5 . .
N1B C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
N1B C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
N1B C4B H4B1 109.5 . .
N1B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
N1B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C4C N1C C3C 109.7(14) . .
C4C N1C C1C 109.2(13) . .
C3C N1C C1C 111.1(13) . .
C4C N1C C2C 107.1(13) . .
C3C N1C C2C 110.4(13) . .
C1C N1C C2C 109.1(13) . .
N1C C1C H1C1 109.5 . .
N1C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
N1C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
N1C C2C H2C1 109.5 . .
N1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
N1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
N1C C3C H3C1 109.5 . .
N1C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
N1C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
N1C C4C H4C1 109.5 . .
N1C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
N1C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
C2D N1D C3D 110.3(17) . .
C2D N1D C1D 112(2) . .
C3D N1D C1D 112.7(16) . .
C2D N1D C4D 109.0(15) . .
C3D N1D C4D 108.4(18) . .
C1D N1D C4D 104.4(19) . .
N1D C1D H1D1 109.5 . .
N1D C1D H1D2 109.5 . .
H1D1 C1D H1D2 109.5 . .
N1D C1D H1D3 109.5 . .
H1D1 C1D H1D3 109.5 . .
H1D2 C1D H1D3 109.5 . .
N1D C2D H2D1 109.5 . .
N1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
N1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
N1D C3D H3D1 109.5 . .
N1D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
N1D C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 109.5 . .
N1D C4D H4D1 109.5 . .
N1D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
N1D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
C4E N1E C1E 111.3(13) . .
C4E N1E C2E 109.7(13) . .
C1E N1E C2E 108.8(13) . .
C4E N1E C3E 110.0(13) . .
C1E N1E C3E 109.1(12) . .
C2E N1E C3E 107.8(13) . .
N1E C1E H1E1 109.5 . .
N1E C1E H1E2 109.5 . .
H1E1 C1E H1E2 109.5 . .
N1E C1E H1E3 109.5 . .
H1E1 C1E H1E3 109.5 . .
H1E2 C1E H1E3 109.5 . .
N1E C2E H2E1 109.5 . .
N1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
N1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
N1E C3E H3E1 109.5 . .
N1E C3E H3E2 109.5 . .
H3E1 C3E H3E2 109.5 . .
N1E C3E H3E3 109.5 . .
H3E1 C3E H3E3 109.5 . .
H3E2 C3E H3E3 109.5 . .
N1E C4E H4E1 109.5 . .
N1E C4E H4E2 109.5 . .
H4E1 C4E H4E2 109.5 . .
N1E C4E H4E3 109.5 . .
H4E1 C4E H4E3 109.5 . .
H4E2 C4E H4E3 109.5 . .
C2F N1F C1F 109.6(13) . .
C2F N1F C4F 110.5(13) . .
C1F N1F C4F 111.3(13) . .
C2F N1F C3F 108.9(13) . .
C1F N1F C3F 109.8(13) . .
C4F N1F C3F 106.8(13) . .
N1F C1F H1F1 109.5 . .
N1F C1F H1F2 109.5 . .
H1F1 C1F H1F2 109.5 . .
N1F C1F H1F3 109.5 . .
H1F1 C1F H1F3 109.5 . .
H1F2 C1F H1F3 109.5 . .
N1F C2F H2F1 109.5 . .
N1F C2F H2F2 109.5 . .
H2F1 C2F H2F2 109.5 . .
N1F C2F H2F3 109.5 . .
H2F1 C2F H2F3 109.5 . .
H2F2 C2F H2F3 109.5 . .
N1F C3F H3F1 109.5 . .
N1F C3F H3F2 109.5 . .
H3F1 C3F H3F2 109.5 . .
N1F C3F H3F3 109.5 . .
H3F1 C3F H3F3 109.5 . .
H3F2 C3F H3F3 109.5 . .
N1F C4F H4F1 109.5 . .
N1F C4F H4F2 109.5 . .
H4F1 C4F H4F2 109.5 . .
N1F C4F H4F3 109.5 . .
H4F1 C4F H4F3 109.5 . .
H4F2 C4F H4F3 109.5 . .
C2H N1H C4H 112(2) . .
C2H N1H C1H 108.2(16) . .
C4H N1H C1H 109.6(19) . .
C2H N1H C3H 111.3(19) . .
C4H N1H C3H 106.1(17) . .
C1H N1H C3H 109.7(18) . .
N1H C1H H1H1 109.5 . .
N1H C1H H1H2 109.5 . .
H1H1 C1H H1H2 109.5 . .
N1H C1H H1H3 109.5 . .
H1H1 C1H H1H3 109.5 . .
H1H2 C1H H1H3 109.5 . .
N1H C2H H2H1 109.5 . .
N1H C2H H2H2 109.5 . .
H2H1 C2H H2H2 109.5 . .
N1H C2H H2H3 109.5 . .
H2H1 C2H H2H3 109.5 . .
H2H2 C2H H2H3 109.5 . .
N1H C3H H3H1 109.5 . .
N1H C3H H3H2 109.5 . .
H3H1 C3H H3H2 109.5 . .
N1H C3H H3H3 109.5 . .
H3H1 C3H H3H3 109.5 . .
H3H2 C3H H3H3 109.5 . .
N1H C4H H4H1 109.5 . .
N1H C4H H4H2 109.5 . .
H4H1 C4H H4H2 109.5 . .
N1H C4H H4H3 109.5 . .
H4H1 C4H H4H3 109.5 . .
H4H2 C4H H4H3 109.5 . .
C4K N1K C3K 109.4(16) . .
C4K N1K C2K 109.6(16) . .
C3K N1K C2K 111.0(16) . .
C4K N1K C1K 110.3(16) . .
C3K N1K C1K 109(2) . .
C2K N1K C1K 107.6(17) . .
N1K C1K H1K1 109.5 . .
N1K C1K H1K2 109.5 . .
H1K1 C1K H1K2 109.5 . .
N1K C1K H1K3 109.5 . .
H1K1 C1K H1K3 109.5 . .
H1K2 C1K H1K3 109.5 . .
N1K C2K H2K1 109.5 . .
N1K C2K H2K2 109.5 . .
H2K1 C2K H2K2 109.5 . .
N1K C2K H2K3 109.5 . .
H2K1 C2K H2K3 109.5 . .
H2K2 C2K H2K3 109.5 . .
N1K C3K H3K1 109.5 . .
N1K C3K H3K2 109.5 . .
H3K1 C3K H3K2 109.5 . .
N1K C3K H3K3 109.5 . .
H3K1 C3K H3K3 109.5 . .
H3K2 C3K H3K3 109.5 . .
N1K C4K H4K1 109.5 . .
N1K C4K H4K2 109.5 . .
H4K1 C4K H4K2 109.5 . .
N1K C4K H4K3 109.5 . .
H4K1 C4K H4K3 109.5 . .
H4K2 C4K H4K3 109.5 . .
C1S N1S C4S 117(3) . .
C1S N1S C5S 120(3) . .
C4S N1S C5S 118(3) . .
N1S C1S O1S 127(4) . .
N1S C1S C2S 108(3) . .
O1S C1S C2S 125(3) . .
C3S C2S C1S 105(3) . .
C3S C2S H2S1 110.8 . .
C1S C2S H2S1 110.8 . .
C3S C2S H2S2 110.8 . .
C1S C2S H2S2 110.8 . .
H2S1 C2S H2S2 108.9 . .
C2S C3S C4S 106(3) . .
C2S C3S H3S1 110.5 . .
C4S C3S H3S1 110.5 . .
C2S C3S H3S2 110.5 . .
C4S C3S H3S2 110.5 . .
H3S1 C3S H3S2 108.7 . .
N1S C4S C3S 99(2) . .
N1S C4S H4S1 112.0 . .
C3S C4S H4S1 112.0 . .
N1S C4S H4S2 112.0 . .
C3S C4S H4S2 112.0 . .
H4S1 C4S H4S2 109.7 . .
N1S C5S H5S1 109.5 . .
N1S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N1S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C1P N1P C4P 120(3) . .
C1P N1P C5P 113(2) . .
C4P N1P C5P 125(2) . .
O1P C1P N1P 135(3) . .
O1P C1P C2P 130(3) . .
N1P C1P C2P 95(3) . .
C3P C2P C1P 105(3) . .
C3P C2P H2P1 110.8 . .
C1P C2P H2P1 110.8 . .
C3P C2P H2P2 110.8 . .
C1P C2P H2P2 110.8 . .
H2P1 C2P H2P2 108.9 . .
C2P C3P C4P 108(3) . .
C2P C3P H3P1 110.0 . .
C4P C3P H3P1 110.0 . .
C2P C3P H3P2 110.0 . .
C4P C3P H3P2 110.0 . .
H3P1 C3P H3P2 108.4 . .
N1P C4P C3P 102(2) . .
N1P C4P H4P1 111.4 . .
C3P C4P H4P1 111.4 . .
N1P C4P H4P2 111.4 . .
C3P C4P H4P2 111.4 . .
H4P1 C4P H4P2 109.3 . .
N1P C5P H5P1 109.5 . .
N1P C5P H5P2 109.5 . .
H5P1 C5P H5P2 109.5 . .
N1P C5P H5P3 109.5 . .
H5P1 C5P H5P3 109.5 . .
H5P2 C5P H5P3 109.5 . .
C1R N1R C5R 148.7(15) . .
C1R N1R C4R 99(2) . .
C5R N1R C4R 112(3) . .
N1R C1R C2R 110.2 . .
N1R C1R O1R 112.4 . .
C2R C1R O1R 135.7 . .
C1R C2R C3R 100(2) . .
C1R C2R H2R1 111.7 . .
C3R C2R H2R1 111.7 . .
C1R C2R H2R2 111.7 . .
C3R C2R H2R2 111.7 . .
H2R1 C2R H2R2 109.5 . .
C4R C3R C2R 109(7) . .
C4R C3R H3R1 109.9 . .
C2R C3R H3R1 109.9 . .
C4R C3R H3R2 109.9 . .
C2R C3R H3R2 109.9 . .
H3R1 C3R H3R2 108.3 . .
C3R C4R N1R 117(7) . .
C3R C4R H4R1 108.2 . .
N1R C4R H4R1 108.2 . .
C3R C4R H4R2 108.2 . .
N1R C4R H4R2 108.2 . .
H4R1 C4R H4R2 107.3 . .
N1R C5R H5R1 109.5 . .
N1R C5R H5R2 109.5 . .
H5R1 C5R H5R2 109.5 . .
N1R C5R H5R3 109.5 . .
H5R1 C5R H5R3 109.5 . .
H5R2 C5R H5R3 109.5 . .
H1W O1W H2W 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.915(10) .
Zn1 O4 1.964(10) .
Zn1 O5 1.987(9) .
Zn1 O7 1.989(9) .
Zn1 C9 2.568(19) .
Zn2 O10 1.944(11) .
Zn2 O8 1.949(9) .
Zn2 O9 1.956(11) .
Zn2 O6 1.973(10) .
Zn3 O26 1.923(10) .
Zn3 O16 1.941(11) .
Zn3 O19 1.942(11) .
Zn3 O18 1.943(11) .
Zn4 O13 1.948(11) .
Zn4 O28 1.952(10) .
Zn4 O23 1.962(11) .
Zn4 O21 1.996(10) .
Zn5 O36 1.934(10) .
Zn5 O29 1.941(11) .
Zn5 O33 1.946(10) .
Zn5 O31 1.952(11) .
O1 C1 1.321(18) .
O2 C1 1.220(17) .
O3 C9 1.222(18) .
O4 C9 1.229(18) .
O5 C3 1.249(18) .
O6 C3 1.267(18) .
O7 C12 1.270(16) .
O8 C12 1.260(16) .
O9 C16 1.267(19) .
O10 C17 1.253(19) .
O11 C16 1.235(19) .
O12 C17 1.250(18) .
O13 C26 1.264(19) .
O14 C26 1.26(2) .
O15 C24 1.226(18) .
O16 C24 1.280(19) .
O17 C27 1.24(2) .
O18 C27 1.26(2) .
O19 C39 1.256(19) .
O20 C39 1.26(2) .
O21 C52 1.283(19) .
O22 C52 1.228(19) .
O23 C46 1.30(2) .
O24 C46 1.24(2) .
O25 C36 1.215(19) .
O26 C36 1.311(19) .
O27 C25 1.204(17) .
O28 C25 1.320(18) .
O29 C35 1.308(19) .
O30 C35 1.244(17) .
O31 C47 1.307(18) .
O32 C47 1.202(17) .
O33 C51 1.255(18) .
O34 C51 1.256(19) .
O35 C48 1.223(17) .
O36 C48 1.272(17) .
C1 C2 1.53(2) .
C2 C8 1.356(19) .
C2 C4 1.435(19) .
C3 C10 1.50(2) .
C4 C5 1.404(19) .
C4 H4 0.9300 .
C5 C6 1.377(19) .
C5 C52 1.48(2) 3_775
C6 C7 1.392(19) .
C6 H6 0.9300 .
C7 C8 1.425(19) .
C7 C47 1.50(2) 2_655
C8 H8 0.9300 .
C9 C42 1.56(2) 1_565
C10 C38 1.363(19) 2_655
C10 C11 1.41(2) .
C11 C49 1.405(19) 1_565
C11 H11 0.9300 .
C12 C13 1.51(2) .
C13 C15 1.347(19) .
C13 C14 1.388(19) .
C14 C54 1.356(18) 2_755
C14 H14 0.9300 .
C15 C53 1.377(19) 2_755
C15 H15 0.9300 .
C16 C31 1.50(2) 3_776
C17 C18 1.52(2) .
C18 C23 1.389(19) .
C18 C19 1.398(19) .
C19 C20 1.370(19) .
C19 H19 0.9300 .
C20 C21 1.412(19) .
C20 C24 1.52(2) .
C21 C22 1.385(19) .
C21 H21 0.9300 .
C22 C23 1.359(19) .
C22 C26 1.49(2) .
C23 H23 0.9300 .
C25 C53 1.48(2) .
C27 C29 1.50(2) .
C28 C54 1.37(2) .
C28 C53 1.40(2) .
C28 H28 0.9300 .
C29 C30 1.39(2) .
C29 C34 1.41(2) .
C30 C31 1.39(2) .
C30 H30 0.9300 .
C31 C32 1.38(2) .
C31 C16 1.50(2) 3_776
C32 C33 1.41(2) .
C32 H32 0.9300 .
C33 C34 1.380(19) .
C33 C35 1.49(2) .
C34 H34 0.9300 .
C36 C37 1.51(2) .
C37 C50 1.381(19) 2_655
C37 C38 1.385(19) .
C38 C10 1.364(19) 2_645
C38 H38 0.9300 .
C39 C40 1.52(2) .
C40 C45 1.37(2) .
C40 C41 1.40(2) .
C41 C42 1.40(2) .
C41 H41 0.9300 .
C42 C43 1.39(2) .
C42 C9 1.56(2) 1_545
C43 C44 1.40(2) .
C43 H43 0.9300 .
C44 C45 1.375(19) .
C44 C46 1.51(2) .
C45 H45 0.9300 .
C47 C7 1.50(2) 2_645
C48 C49 1.51(2) .
C49 C50 1.370(19) .
C49 C11 1.405(19) 1_545
C50 C37 1.381(19) 2_645
C50 H50 0.9300 .
C51 C54 1.52(2) 3_766
C52 C5 1.48(2) 3_775
C53 C15 1.377(19) 2_745
C54 C14 1.356(18) 2_745
C54 C51 1.52(2) 3_766
N1A C2A 1.47(2) .
N1A C4A 1.485(19) .
N1A C3A 1.49(2) .
N1A C1A 1.50(2) .
C1A H1A1 0.9600 .
C1A H1A2 0.9600 .
C1A H1A3 0.9600 .
C2A H2A1 0.9600 .
C2A H2A2 0.9600 .
C2A H2A3 0.9600 .
C3A H3A1 0.9600 .
C3A H3A2 0.9600 .
C3A H3A3 0.9600 .
C4A H4A1 0.9600 .
C4A H4A2 0.9600 .
C4A H4A3 0.9600 .
N1B C3B 1.487(19) .
N1B C2B 1.50(2) .
N1B C1B 1.514(19) .
N1B C4B 1.522(19) .
C1B H1B1 0.9600 .
C1B H1B2 0.9600 .
C1B H1B3 0.9600 .
C2B H2B1 0.9600 .
C2B H2B2 0.9600 .
C2B H2B3 0.9600 .
C3B H3B1 0.9600 .
C3B H3B2 0.9600 .
C3B H3B3 0.9600 .
C4B H4B1 0.9600 .
C4B H4B2 0.9600 .
C4B H4B3 0.9600 .
N1C C4C 1.47(2) .
N1C C3C 1.469(19) .
N1C C1C 1.499(19) .
N1C C2C 1.51(2) .
C1C H1C1 0.9600 .
C1C H1C2 0.9600 .
C1C H1C3 0.9600 .
C2C H2C1 0.9600 .
C2C H2C2 0.9600 .
C2C H2C3 0.9600 .
C3C H3C1 0.9600 .
C3C H3C2 0.9600 .
C3C H3C3 0.9600 .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
N1D C2D 1.44(2) .
N1D C3D 1.46(2) .
N1D C1D 1.49(2) .
N1D C4D 1.50(2) .
C1D H1D1 0.9600 .
C1D H1D2 0.9600 .
C1D H1D3 0.9600 .
C2D H2D1 0.9600 .
C2D H2D2 0.9600 .
C2D H2D3 0.9600 .
C3D H3D1 0.9600 .
C3D H3D2 0.9600 .
C3D H3D3 0.9600 .
C4D H4D1 0.9600 .
C4D H4D2 0.9600 .
C4D H4D3 0.9600 .
N1E C4E 1.477(18) .
N1E C1E 1.480(18) .
N1E C2E 1.490(19) .
N1E C3E 1.504(19) .
C1E H1E1 0.9600 .
C1E H1E2 0.9600 .
C1E H1E3 0.9600 .
C2E H2E1 0.9600 .
C2E H2E2 0.9600 .
C2E H2E3 0.9600 .
C3E H3E1 0.9600 .
C3E H3E2 0.9600 .
C3E H3E3 0.9600 .
C4E H4E1 0.9600 .
C4E H4E2 0.9600 .
C4E H4E3 0.9600 .
N1F C2F 1.476(19) .
N1F C1F 1.479(19) .
N1F C4F 1.489(19) .
N1F C3F 1.53(2) .
C1F H1F1 0.9600 .
C1F H1F2 0.9600 .
C1F H1F3 0.9600 .
C2F H2F1 0.9600 .
C2F H2F2 0.9600 .
C2F H2F3 0.9600 .
C3F H3F1 0.9600 .
C3F H3F2 0.9600 .
C3F H3F3 0.9600 .
C4F H4F1 0.9600 .
C4F H4F2 0.9600 .
C4F H4F3 0.9600 .
N1H C2H 1.42(2) .
N1H C4H 1.46(3) .
N1H C1H 1.48(2) .
N1H C3H 1.48(3) .
C1H H1H1 0.9600 .
C1H H1H2 0.9600 .
C1H H1H3 0.9600 .
C2H H2H1 0.9600 .
C2H H2H2 0.9600 .
C2H H2H3 0.9600 .
C3H H3H1 0.9600 .
C3H H3H2 0.9600 .
C3H H3H3 0.9600 .
C4H H4H1 0.9600 .
C4H H4H2 0.9600 .
C4H H4H3 0.9600 .
N1K C4K 1.45(2) .
N1K C3K 1.46(2) .
N1K C2K 1.47(2) .
N1K C1K 1.50(2) .
C1K H1K1 0.9600 .
C1K H1K2 0.9600 .
C1K H1K3 0.9600 .
C2K H2K1 0.9600 .
C2K H2K2 0.9600 .
C2K H2K3 0.9600 .
C3K H3K1 0.9600 .
C3K H3K2 0.9600 .
C3K H3K3 0.9600 .
C4K H4K1 0.9600 .
C4K H4K2 0.9600 .
C4K H4K3 0.9600 .
O1S C1S 1.31(3) .
N1S C1S 1.27(3) .
N1S C4S 1.42(3) .
N1S C5S 1.56(4) .
C1S C2S 1.47(4) .
C2S C3S 1.45(3) .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C3S C4S 1.53(4) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S H4S1 0.9700 .
C4S H4S2 0.9700 .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
O1P C1P 1.16(3) .
N1P C1P 1.40(4) .
N1P C4P 1.43(4) .
N1P C5P 1.58(3) .
C1P C2P 1.75(5) .
C2P C3P 1.38(4) .
C2P H2P1 0.9700 .
C2P H2P2 0.9700 .
C3P C4P 1.48(4) .
C3P H3P1 0.9700 .
C3P H3P2 0.9700 .
C4P H4P1 0.9700 .
C4P H4P2 0.9700 .
C5P H5P1 0.9600 .
C5P H5P2 0.9600 .
C5P H5P3 0.9600 .
O1R C1R 1.4601 .
N1R C1R 1.2932 .
N1R C5R 1.41(3) .
N1R C4R 1.67(6) .
C1R C2R 1.3960 .
C2R C3R 1.66(6) .
C2R H2R1 0.9700 .
C2R H2R2 0.9700 .
C3R C4R 0.89(6) .
C3R H3R1 0.9700 .
C3R H3R2 0.9700 .
C4R H4R1 0.9700 .
C4R H4R2 0.9700 .
C5R H5R1 0.9600 .
C5R H5R2 0.9600 .
C5R H5R3 0.9600 .
O1W H1W 0.86(2) .
O1W H2W 0.87(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O35 0.86(2) 1.94(7) 2.739(16) 155(14)
O1W H2W O29 0.87(2) 2.55(16) 2.975(15) 111(13)
