#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314627.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_4314627
loop_
_publ_author_name
'Ryosuke Ohshima'
'Masanori Kitamura'
'Akinori Morita'
'Motoo Shiro'
'Yasuyuki Yamada'
'Masahiko Ikekita'
'Eiichi Kimura'
'Shin Aoki'
_publ_section_title
;
 Design and Synthesis of a Fluorescent Probe for Zn2+,
 5,7-Bis(N,N-dimethylaminosulfonyl)-8-hydroxyquinoline-Pendant
 1,4,7,10-Tetraazacyclododecane and Zn2+-Dependent Hydrolytic and
 Zn2+-Independent Photochemical Reactivation of Its Benzenesulfonyl-Caged
 Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              888
_journal_page_last               899
_journal_paper_doi               10.1021/ic901279t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H38 N7 O5 S2, 6.2(H2 O), Cl '
_chemical_formula_sum            'C22 H50.4 Cl N7 O11.2 S2'
_chemical_formula_weight         691.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.8100(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   35.8779(7)
_cell_length_b                   19.7401(4)
_cell_length_c                   21.4880(7)
_cell_measurement_reflns_used    57169
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      4.0
_cell_volume                     13334.8(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku VariMax-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91503
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5920.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.86
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11999
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1002P)²+63.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                9056
_reflns_number_total             11999
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic901279t_si_002_2.cif
_cod_data_source_block           10
_cod_original_cell_volume        13334.9(6)
_cod_original_formula_sum        'C22 H50.40 Cl N7 O11.20 S2 '
_cod_database_code               4314627
#BEGIN Tags that were not found in dictionaries:
_verf_plat306_alert_2_a
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O9      
RESPONSE: O atoms of waters, see _publ_section_exptl_refinement
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69721(3) 0.87406(4) 0.43310(5) 0.0215(2) Uani 1 1 d . . .
S2 S 0.73829(3) 0.84579(4) 0.70519(4) 0.0222(2) Uani 1 1 d . . .
S3 S 0.53067(3) 0.36192(5) 0.48926(5) 0.0259(2) Uani 1 1 d . . .
S4 S 0.61489(3) 0.47413(5) 0.74586(5) 0.0261(2) Uani 1 1 d . . .
O1 O 0.72020(8) 0.69685(12) 0.67013(12) 0.0202(5) Uani 1 1 d . . .
O2 O 0.70336(8) 0.84153(13) 0.37904(13) 0.0266(6) Uani 1 1 d . . .
O3 O 0.72255(8) 0.93273(12) 0.46838(14) 0.0263(6) Uani 1 1 d . . .
O4 O 0.70686(9) 0.83507(13) 0.72747(14) 0.0289(6) Uani 1 1 d . . .
O5 O 0.74731(9) 0.91480(13) 0.69416(14) 0.0290(6) Uani 1 1 d . . .
O6 O 0.61271(8) 0.60192(14) 0.66646(13) 0.0281(6) Uani 1 1 d . . .
O7 O 0.52350(9) 0.31834(15) 0.53604(14) 0.0320(6) Uani 1 1 d . . .
O8 O 0.49588(8) 0.37669(15) 0.42031(13) 0.0315(6) Uani 1 1 d . . .
O9 O 0.66005(8) 0.48245(15) 0.77817(13) 0.0314(6) Uani 1 1 d . . .
O10 O 0.59910(10) 0.40962(14) 0.75439(14) 0.0381(7) Uani 1 1 d . . .
N1 N 0.69816(10) 0.49550(14) 0.54804(16) 0.0218(7) Uani 1 1 d . . .
N2 N 0.74589(9) 0.56657(15) 0.67767(15) 0.0205(6) Uani 1 1 d . . .
H2N H 0.7332 0.6085 0.6698 0.025 Uiso 1 1 calc R . .
H2M H 0.7529 0.5592 0.6423 0.025 Uiso 1 1 calc R . .
N3 N 0.82244(10) 0.50320(16) 0.69582(17) 0.0258(7) Uani 1 1 d . . .
H3N H 0.8374 0.5346 0.6920 0.031 Uiso 1 1 d . . .
N4 N 0.77771(10) 0.42876(15) 0.56749(16) 0.0254(7) Uani 1 1 d . . .
H4N H 0.7757 0.4741 0.5751 0.031 Uiso 1 1 calc R . .
H4M H 0.7944 0.4248 0.5458 0.031 Uiso 1 1 calc R . .
N5 N 0.69538(9) 0.63654(14) 0.54394(15) 0.0189(6) Uani 1 1 d . . .
N6 N 0.64736(10) 0.90089(17) 0.39412(17) 0.0273(7) Uani 1 1 d . . .
N7 N 0.78261(10) 0.81481(16) 0.76793(16) 0.0262(7) Uani 1 1 d . . .
N8 N 0.56356(10) 0.75348(18) 0.47954(18) 0.0322(8) Uani 1 1 d . . .
N9 N 0.58564(11) 0.73198(17) 0.62313(17) 0.0328(8) Uani 1 1 d . . .
H9N H 0.5977 0.6896 0.6342 0.039 Uiso 1 1 calc R . .
H9M H 0.5593 0.7277 0.5836 0.039 Uiso 1 1 calc R . .
N10 N 0.50910(12) 0.79532(19) 0.60044(18) 0.0369(8) Uani 1 1 d . . .
H10N H 0.4947 0.7617 0.6149 0.044 Uiso 1 1 d . . .
N11 N 0.48290(11) 0.82197(19) 0.45479(18) 0.0343(8) Uani 1 1 d . . .
H11M H 0.4539 0.8172 0.4269 0.041 Uiso 1 1 calc R . .
H11N H 0.4929 0.7825 0.4803 0.041 Uiso 1 1 calc R . .
N12 N 0.57417(9) 0.61934(17) 0.52443(16) 0.0259(7) Uani 1 1 d . . .
N13 N 0.56697(10) 0.32353(17) 0.47615(16) 0.0269(7) Uani 1 1 d . . .
N14 N 0.59811(10) 0.52998(17) 0.78176(16) 0.0267(7) Uani 1 1 d . . .
C1 C 0.67918(11) 0.50915(18) 0.59432(18) 0.0210(7) Uani 1 1 d . . .
H1A H 0.6594 0.4721 0.5897 0.025 Uiso 1 1 calc R . .
H1B H 0.6628 0.5519 0.5797 0.025 Uiso 1 1 calc R . .
C2 C 0.71409(11) 0.51460(18) 0.67115(18) 0.0212(8) Uani 1 1 d . . .
H2A H 0.7015 0.5273 0.7016 0.025 Uiso 1 1 calc R . .
H2B H 0.7283 0.4702 0.6875 0.025 Uiso 1 1 calc R . .
C3 C 0.78598(11) 0.56824(19) 0.74730(19) 0.0242(8) Uani 1 1 d . . .
H3A H 0.7788 0.5688 0.7864 0.029 Uiso 1 1 calc R . .
H3B H 0.8018 0.6103 0.7504 0.029 Uiso 1 1 calc R . .
C4 C 0.81396(12) 0.50747(19) 0.75610(19) 0.0250(8) Uani 1 1 d . . .
H4A H 0.8411 0.5117 0.8009 0.030 Uiso 1 1 calc R . .
H4B H 0.7996 0.4656 0.7587 0.030 Uiso 1 1 calc R . .
C5 C 0.83791(13) 0.4371(2) 0.6880(2) 0.0307(9) Uani 1 1 d . . .
H5A H 0.8535 0.4147 0.7349 0.037 Uiso 1 1 calc R . .
H5B H 0.8576 0.4425 0.6683 0.037 Uiso 1 1 calc R . .
C6 C 0.80007(14) 0.3940(2) 0.6383(2) 0.0311(9) Uani 1 1 d . . .
H6A H 0.8098 0.3486 0.6330 0.037 Uiso 1 1 calc R . .
H6B H 0.7804 0.3885 0.6581 0.037 Uiso 1 1 calc R . .
C7 C 0.73439(13) 0.40308(19) 0.5176(2) 0.0288(9) Uani 1 1 d . . .
H7A H 0.7354 0.3531 0.5146 0.035 Uiso 1 1 calc R . .
H7B H 0.7253 0.4218 0.4697 0.035 Uiso 1 1 calc R . .
C8 C 0.70171(13) 0.42199(18) 0.5404(2) 0.0266(8) Uani 1 1 d . . .
H8A H 0.6736 0.4043 0.5049 0.032 Uiso 1 1 calc R . .
H8B H 0.7095 0.3998 0.5864 0.032 Uiso 1 1 calc R . .
C9 C 0.67535(13) 0.52962(18) 0.47913(19) 0.0252(8) Uani 1 1 d . . .
H9A H 0.6445 0.5205 0.4589 0.030 Uiso 1 1 calc R . .
H9B H 0.6846 0.5099 0.4464 0.030 Uiso 1 1 calc R . .
C10 C 0.68223(11) 0.60600(18) 0.48257(18) 0.0199(7) Uani 1 1 d . . .
C11 C 0.67445(12) 0.64154(19) 0.42045(19) 0.0255(8) Uani 1 1 d . . .
H11 H 0.6645 0.6181 0.3767 0.031 Uiso 1 1 calc R . .
C12 C 0.68137(12) 0.70968(19) 0.42365(18) 0.0241(8) Uani 1 1 d . . .
H12 H 0.6766 0.7336 0.3821 0.029 Uiso 1 1 calc R . .
C13 C 0.69574(11) 0.74506(17) 0.48897(17) 0.0187(7) Uani 1 1 d . . .
C14 C 0.70205(11) 0.70479(17) 0.54806(17) 0.0181(7) Uani 1 1 d . . .
C15 C 0.71569(10) 0.73377(17) 0.61844(17) 0.0169(7) Uani 1 1 d . . .
C16 C 0.72349(11) 0.80431(18) 0.62431(18) 0.0204(7) Uani 1 1 d . . .
C17 C 0.71807(11) 0.84391(18) 0.56640(18) 0.0196(7) Uani 1 1 d . . .
H17 H 0.7239 0.8911 0.5731 0.024 Uiso 1 1 calc R . .
C18 C 0.70443(11) 0.81617(17) 0.49988(18) 0.0194(7) Uani 1 1 d . . .
C19 C 0.61608(13) 0.8514(2) 0.3476(2) 0.0344(10) Uani 1 1 d . . .
H19A H 0.6147 0.8137 0.3762 0.041 Uiso 1 1 calc R . .
H19B H 0.6245 0.8341 0.3134 0.041 Uiso 1 1 calc R . .
H19C H 0.5881 0.8730 0.3221 0.041 Uiso 1 1 calc R . .
C20 C 0.63475(13) 0.9373(2) 0.4406(2) 0.0343(10) Uani 1 1 d . . .
H20A H 0.6563 0.9715 0.4680 0.041 Uiso 1 1 calc R . .
H20B H 0.6323 0.9052 0.4732 0.041 Uiso 1 1 calc R . .
H20C H 0.6073 0.9596 0.4117 0.041 Uiso 1 1 calc R . .
C21 C 0.78204(14) 0.7593(2) 0.8132(2) 0.0327(9) Uani 1 1 d . . .
H21A H 0.7829 0.7157 0.7921 0.039 Uiso 1 1 calc R . .
H21B H 0.7560 0.7621 0.8171 0.039 Uiso 1 1 calc R . .
H21C H 0.8068 0.7632 0.8606 0.039 Uiso 1 1 calc R . .
C22 C 0.81829(12) 0.8123(2) 0.7521(2) 0.0349(10) Uani 1 1 d . . .
H22A H 0.8453 0.8148 0.7965 0.042 Uiso 1 1 calc R . .
H22B H 0.8162 0.8506 0.7215 0.042 Uiso 1 1 calc R . .
H22C H 0.8171 0.7697 0.7276 0.042 Uiso 1 1 calc R . .
C23 C 0.60878(12) 0.7560(2) 0.5348(2) 0.0382(11) Uani 1 1 d . . .
H23A H 0.6242 0.7889 0.5207 0.046 Uiso 1 1 calc R . .
H23B H 0.6219 0.7109 0.5393 0.046 Uiso 1 1 calc R . .
C24 C 0.61263(13) 0.7764(2) 0.6050(2) 0.0402(11) Uani 1 1 d . . .
H24A H 0.6427 0.7729 0.6425 0.048 Uiso 1 1 calc R . .
H24B H 0.6036 0.8242 0.6026 0.048 Uiso 1 1 calc R . .
C25 C 0.57965(16) 0.7566(2) 0.6834(2) 0.0436(12) Uani 1 1 d . . .
H25A H 0.6075 0.7701 0.7233 0.052 Uiso 1 1 calc R . .
H25B H 0.5681 0.7194 0.7001 0.052 Uiso 1 1 calc R . .
C26 C 0.54959(16) 0.8161(2) 0.6612(2) 0.0439(12) Uani 1 1 d . . .
H26A H 0.5450 0.8305 0.7010 0.053 Uiso 1 1 calc R . .
H26B H 0.5618 0.8547 0.6476 0.053 Uiso 1 1 calc R . .
C27 C 0.48076(15) 0.8517(3) 0.5629(2) 0.0444(11) Uani 1 1 d . . .
H27A H 0.4847 0.8885 0.5968 0.053 Uiso 1 1 calc R . .
H27B H 0.4508 0.8364 0.5409 0.053 Uiso 1 1 calc R . .
C28 C 0.49060(14) 0.8776(2) 0.5060(2) 0.0398(11) Uani 1 1 d . . .
H28A H 0.4721 0.9168 0.4812 0.048 Uiso 1 1 calc R . .
H28B H 0.5206 0.8925 0.5278 0.048 Uiso 1 1 calc R . .
C29 C 0.50180(13) 0.8282(3) 0.4067(2) 0.0393(11) Uani 1 1 d . . .
H29A H 0.4945 0.8732 0.3834 0.047 Uiso 1 1 calc R . .
H29B H 0.4891 0.7934 0.3691 0.047 Uiso 1 1 calc R . .
C30 C 0.54982(13) 0.8201(2) 0.4452(2) 0.0371(10) Uani 1 1 d . . .
H30A H 0.5605 0.8262 0.4109 0.045 Uiso 1 1 calc R . .
H30B H 0.5626 0.8559 0.4818 0.045 Uiso 1 1 calc R . .
C31 C 0.55594(14) 0.7000(2) 0.4275(2) 0.0355(10) Uani 1 1 d . . .
H31A H 0.5780 0.7028 0.4125 0.043 Uiso 1 1 calc R . .
H31B H 0.5280 0.7079 0.3850 0.043 Uiso 1 1 calc R . .
C32 C 0.55635(12) 0.6291(2) 0.4553(2) 0.0307(9) Uani 1 1 d . . .
C33 C 0.53726(13) 0.5764(2) 0.4066(2) 0.0335(10) Uani 1 1 d . . .
H33 H 0.5255 0.5848 0.3571 0.040 Uiso 1 1 calc R . .
C34 C 0.53549(12) 0.5124(2) 0.4303(2) 0.0300(9) Uani 1 1 d . . .
H34 H 0.5224 0.4764 0.3975 0.036 Uiso 1 1 calc R . .
C35 C 0.55340(12) 0.5006(2) 0.50452(19) 0.0254(8) Uani 1 1 d . . .
C36 C 0.57337(11) 0.5569(2) 0.54915(19) 0.0239(8) Uani 1 1 d . . .
C37 C 0.59406(11) 0.5508(2) 0.62694(19) 0.0254(8) Uani 1 1 d . . .
C38 C 0.59128(12) 0.4871(2) 0.65372(19) 0.0247(8) Uani 1 1 d . . .
C39 C 0.57088(11) 0.4321(2) 0.60933(19) 0.0240(8) Uani 1 1 d . . .
H39 H 0.5695 0.3902 0.6299 0.029 Uiso 1 1 calc R . .
C40 C 0.55269(11) 0.4369(2) 0.53660(19) 0.0239(8) Uani 1 1 d . . .
C41 C 0.60575(12) 0.3030(2) 0.5406(2) 0.0320(9) Uani 1 1 d . . .
H41A H 0.5979 0.2779 0.5720 0.038 Uiso 1 1 calc R . .
H41B H 0.6221 0.3434 0.5653 0.038 Uiso 1 1 calc R . .
H41C H 0.6231 0.2740 0.5276 0.038 Uiso 1 1 calc R . .
C42 C 0.57602(13) 0.3550(2) 0.4226(2) 0.0304(9) Uani 1 1 d . . .
H42A H 0.5897 0.3990 0.4400 0.036 Uiso 1 1 calc R . .
H42B H 0.5494 0.3613 0.3782 0.036 Uiso 1 1 calc R . .
H42C H 0.5950 0.3255 0.4139 0.036 Uiso 1 1 calc R . .
C43 C 0.62299(13) 0.5910(2) 0.8151(2) 0.0295(9) Uani 1 1 d . . .
H43A H 0.6114 0.6292 0.7822 0.035 Uiso 1 1 calc R . .
H43B H 0.6527 0.5835 0.8269 0.035 Uiso 1 1 calc R . .
H43C H 0.6216 0.6010 0.8586 0.035 Uiso 1 1 calc R . .
C44 C 0.55204(13) 0.5371(3) 0.7524(2) 0.0402(11) Uani 1 1 d . . .
H44A H 0.5384 0.4930 0.7351 0.048 Uiso 1 1 calc R . .
H44B H 0.5411 0.5695 0.7129 0.048 Uiso 1 1 calc R . .
H44C H 0.5458 0.5535 0.7894 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.39091(4) 0.83475(7) 0.33221(7) 0.0568(4) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.72333(11) 0.7500 0.0600(5) Uani 1 2 d S . .
Cl3 Cl 0.91237(8) 0.46308(12) 0.94092(17) 0.0619(8) Uani 0.50 1 d P . .
O11 O 0.68925(9) 0.65633(15) 0.75930(14) 0.0363(7) Uani 1 1 d U . .
O12 O 0.73967(11) 0.55837(18) 0.86043(17) 0.0515(9) Uani 1 1 d U . .
O13 O 0.80889(11) 0.60346(19) 0.97488(18) 0.0529(9) Uani 1 1 d U . .
O14 O 0.5000 0.2209(3) 0.7500 0.0676(16) Uani 1 2 d SU . .
O15 O 0.56734(14) 0.2744(2) 0.7331(2) 0.0693(11) Uani 1 1 d U . .
O16 O 0.87754(13) 0.5918(3) 0.9518(2) 0.0795(13) Uani 1 1 d U . .
O17 O 0.93195(11) 0.5228(2) 0.8207(4) 0.123(3) Uani 1 1 d U . .
O18 O 0.6930(3) 0.7217(2) 0.8823(2) 0.147(3) Uani 1 1 d U . .
O19 O 1.0267(2) 0.5157(3) 0.8980(4) 0.132(2) Uani 1 1 d U . .
O20 O 0.5000 0.0872(4) 0.7500 0.140(4) Uani 1 2 d SU . .
O23 O 0.44712(19) -0.0380(4) 0.7136(5) 0.180(4) Uani 1 1 d U . .
O21 O 0.7103(3) 0.7620(3) 1.0159(4) 0.041(3) Uani 0.400(7) 1 d PU A 1
O24 O 0.5985(3) 0.8914(4) 0.8938(4) 0.047(3) Uani 0.400(7) 1 d PU A 1
O25 O 0.5986(3) 0.7655(5) 0.8398(4) 0.042(2) Uani 0.400(7) 1 d PU A 1
O22 O 0.5767(3) 0.8066(4) 0.8443(3) 0.079(3) Uani 0.600(7) 1 d PU A 2
O26 O 0.6621(4) 0.7638(4) 0.9571(6) 0.114(5) Uani 0.600(7) 1 d PU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.364 0.702
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, 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
O2 S1 O3 118.79(16) . . ?
O2 S1 N6 106.49(17) . . ?
O3 S1 N6 105.24(17) . . ?
O2 S1 C18 110.57(16) . . ?
O3 S1 C18 106.63(16) . . ?
N6 S1 C18 108.67(17) . . ?
O4 S2 O5 117.83(17) . . ?
O4 S2 N7 106.19(17) . . ?
O5 S2 N7 106.43(16) . . ?
O4 S2 C16 110.47(16) . . ?
O5 S2 C16 105.17(16) . . ?
N7 S2 C16 110.67(17) . . ?
O8 S3 O7 118.95(17) . . ?
O8 S3 N13 106.50(16) . . ?
O7 S3 N13 105.51(17) . . ?
O8 S3 C40 110.62(18) . . ?
O7 S3 C40 106.38(17) . . ?
N13 S3 C40 108.42(17) . . ?
O9 S4 O10 117.52(18) . . ?
O9 S4 N14 106.54(17) . . ?
O10 S4 N14 106.38(18) . . ?
O9 S4 C38 110.38(17) . . ?
O10 S4 C38 105.45(17) . . ?
N14 S4 C38 110.46(17) . . ?
C9 N1 C8 112.1(3) . . ?
C9 N1 C1 112.5(3) . . ?
C8 N1 C1 110.3(3) . . ?
C2 N2 C3 115.7(3) . . ?
C5 N3 C4 113.8(3) . . ?
C7 N4 C6 115.9(3) . . ?
C10 N5 C14 119.0(3) . . ?
C19 N6 C20 114.0(3) . . ?
C19 N6 S1 114.8(3) . . ?
C20 N6 S1 115.1(3) . . ?
C21 N7 C22 114.7(3) . . ?
C21 N7 S2 120.5(3) . . ?
C22 N7 S2 115.5(3) . . ?
C31 N8 C30 111.5(3) . . ?
C31 N8 C23 111.4(3) . . ?
C30 N8 C23 110.2(3) . . ?
C24 N9 C25 114.7(3) . . ?
C27 N10 C26 113.9(4) . . ?
C28 N11 C29 117.9(4) . . ?
C32 N12 C36 119.1(3) . . ?
C41 N13 C42 112.8(3) . . ?
C41 N13 S3 115.7(3) . . ?
C42 N13 S3 115.5(3) . . ?
C43 N14 C44 115.3(3) . . ?
C43 N14 S4 120.9(3) . . ?
C44 N14 S4 117.5(3) . . ?
N1 C1 C2 109.8(3) . . ?
N2 C2 C1 110.1(3) . . ?
N2 C3 C4 111.5(3) . . ?
N3 C4 C3 110.0(3) . . ?
N3 C5 C6 108.7(3) . . ?
N4 C6 C5 108.5(3) . . ?
N4 C7 C8 112.6(3) . . ?
N1 C8 C7 113.6(3) . . ?
N1 C9 C10 114.0(3) . . ?
N5 C10 C11 122.2(3) . . ?
N5 C10 C9 118.3(3) . . ?
C11 C10 C9 119.5(3) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 115.6(3) . . ?
C14 C13 C18 118.3(3) . . ?
C12 C13 C18 126.1(3) . . ?
N5 C14 C13 123.2(3) . . ?
N5 C14 C15 114.5(3) . . ?
C13 C14 C15 122.3(3) . . ?
O1 C15 C16 123.4(3) . . ?
O1 C15 C14 121.1(3) . . ?
C16 C15 C14 115.5(3) . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 S2 117.7(3) . . ?
C15 C16 S2 120.0(3) . . ?
C18 C17 C16 121.7(3) . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 S1 115.3(3) . . ?
C13 C18 S1 124.8(3) . . ?
N8 C23 C24 110.5(4) . . ?
N9 C24 C23 110.3(3) . . ?
N9 C25 C26 111.0(3) . . ?
N10 C26 C25 108.3(4) . . ?
N10 C27 C28 109.4(4) . . ?
N11 C28 C27 108.4(4) . . ?
N11 C29 C30 112.9(3) . . ?
N8 C30 C29 112.7(3) . . ?
N8 C31 C32 113.6(3) . . ?
N12 C32 C33 122.1(4) . . ?
N12 C32 C31 119.1(4) . . ?
C33 C32 C31 118.8(3) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 119.3(4) . . ?
C36 C35 C34 116.0(4) . . ?
C36 C35 C40 118.7(3) . . ?
C34 C35 C40 125.2(4) . . ?
N12 C36 C35 123.4(3) . . ?
N12 C36 C37 115.3(3) . . ?
C35 C36 C37 121.3(3) . . ?
O6 C37 C38 123.4(3) . . ?
O6 C37 C36 120.4(3) . . ?
C38 C37 C36 116.2(3) . . ?
C39 C38 C37 122.2(3) . . ?
C39 C38 S4 117.8(3) . . ?
C37 C38 S4 120.0(3) . . ?
C40 C39 C38 121.8(4) . . ?
C39 C40 C35 119.8(3) . . ?
C39 C40 S3 115.7(3) . . ?
C35 C40 S3 124.5(3) . . ?
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
S1 O2 1.435(3) . ?
S1 O3 1.442(3) . ?
S1 N6 1.655(3) . ?
S1 C18 1.753(3) . ?
S2 O4 1.437(3) . ?
S2 O5 1.446(3) . ?
S2 N7 1.629(3) . ?
S2 C16 1.756(3) . ?
S3 O8 1.434(3) . ?
S3 O7 1.437(3) . ?
S3 N13 1.644(3) . ?
S3 C40 1.754(4) . ?
S4 O9 1.432(3) . ?
S4 O10 1.441(3) . ?
S4 N14 1.619(3) . ?
S4 C38 1.757(4) . ?
O1 C15 1.272(4) . ?
O6 C37 1.280(5) . ?
N1 C9 1.465(5) . ?
N1 C8 1.473(5) . ?
N1 C1 1.476(5) . ?
N2 C2 1.490(4) . ?
N2 C3 1.495(4) . ?
N3 C5 1.460(5) . ?
N3 C4 1.469(5) . ?
N4 C7 1.489(5) . ?
N4 C6 1.502(5) . ?
N5 C10 1.314(4) . ?
N5 C14 1.364(4) . ?
N6 C19 1.460(5) . ?
N6 C20 1.468(5) . ?
N7 C21 1.472(5) . ?
N7 C22 1.476(5) . ?
N8 C31 1.466(6) . ?
N8 C30 1.471(5) . ?
N8 C23 1.479(5) . ?
N9 C24 1.491(6) . ?
N9 C25 1.492(6) . ?
N10 C27 1.460(6) . ?
N10 C26 1.468(6) . ?
N11 C28 1.483(6) . ?
N11 C29 1.490(5) . ?
N12 C32 1.318(5) . ?
N12 C36 1.348(5) . ?
N13 C41 1.470(5) . ?
N13 C42 1.475(5) . ?
N14 C43 1.464(5) . ?
N14 C44 1.464(5) . ?
C1 C2 1.521(5) . ?
C3 C4 1.517(5) . ?
C5 C6 1.519(6) . ?
C7 C8 1.519(6) . ?
C9 C10 1.524(5) . ?
C10 C11 1.412(5) . ?
C11 C12 1.363(5) . ?
C12 C13 1.424(5) . ?
C13 C14 1.421(5) . ?
C13 C18 1.432(5) . ?
C14 C15 1.463(5) . ?
C15 C16 1.414(5) . ?
C16 C17 1.402(5) . ?
C17 C18 1.381(5) . ?
C23 C24 1.502(7) . ?
C25 C26 1.508(7) . ?
C27 C28 1.516(6) . ?
C29 C30 1.518(6) . ?
C31 C32 1.518(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.376(6) . ?
C34 C35 1.422(5) . ?
C35 C36 1.416(6) . ?
C35 C40 1.439(5) . ?
C36 C37 1.471(5) . ?
C37 C38 1.407(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.376(5) . ?
