#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:47:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179596 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506036.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_4506036
loop_
_publ_author_name
'Arunachalam, M.'
'Chakraborty, Sourav'
'Marivel, S.'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric
 Assemblies by Benzene Based Protonated Heteroaryl Receptors
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2097
_journal_paper_doi               10.1021/cg300099m
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C58 H73 Cl5 N10 O27'
_chemical_formula_weight         1519.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.501(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4226(15)
_cell_length_b                   18.5996(14)
_cell_length_c                   20.1705(15)
_cell_measurement_reflns_used    6049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.19
_cell_volume                     6796.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    platon
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43490
_diffrn_reflns_theta_full        21.01
_diffrn_reflns_theta_max         21.01
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0792P)²+22.1659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5666
_reflns_number_total             7292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300099m_si_002.cif
_cod_data_source_block           Complex_11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4506036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.5098(5) 0.0618(5) 0.0346(5) 0.149(3) Uani 1 1 d .
O2 O 0.5795(4) 0.1100(3) 0.5246(3) 0.094(2) Uani 1 1 d .
O3 O 0.6127(2) 0.2497(3) 0.5620(2) 0.0401(10) Uani 1 1 d D
H3A H 0.595(4) 0.209(2) 0.542(4) 0.10(3) Uiso 1 1 d D
H3B H 0.590(7) 0.284(5) 0.532(6) 0.23(7) Uiso 1 1 d D
O4 O 0.6031(3) 0.5392(4) 0.5638(4) 0.125(3) Uani 1 1 d .
O5 O 0.4237(4) 0.3672(4) 0.9613(4) 0.121(3) Uani 1 1 d .
O6 O 0.7234(2) 0.5118(2) 0.5488(2) 0.0329(10) Uani 1 1 d D
H6A H 0.735(3) 0.4681(14) 0.550(3) 0.05(2) Uiso 1 1 d D
H6B H 0.682(3) 0.519(6) 0.548(6) 0.15(5) Uiso 1 1 d D
O7 O 0.2405(2) 0.7646(2) 0.9141(2) 0.0363(10) Uani 1 1 d D
H7A H 0.230(4) 0.806(2) 0.923(4) 0.08(3) Uiso 1 1 d D
H7B H 0.2835(19) 0.764(4) 0.917(4) 0.06(2) Uiso 1 1 d D
Cl9A Cl 0.7379(4) 0.5184(4) 0.0907(4) 0.0560(8) Uani 0.36 1 d P
Cl9B Cl 0.7669(2) 0.54046(19) 0.08334(19) 0.0560(8) Uani 0.64 1 d P
O10A O 0.6680(5) 0.5160(5) 0.0316(5) 0.0499(12) Uani 0.50 1 d PD
O10B O 0.7644(5) 0.5867(5) 0.0279(4) 0.0499(12) Uani 0.50 1 d PD
O11A O 0.7428(6) 0.5973(5) 0.1158(5) 0.0499(12) Uani 0.42 1 d PD
O11B O 0.8150(4) 0.5673(4) 0.1539(4) 0.0499(12) Uani 0.58 1 d PD
O12A O 0.7774(17) 0.5137(12) 0.0610(14) 0.0597(17) Uani 0.20 1 d PD
O12B O 0.8001(3) 0.4754(3) 0.0733(3) 0.0597(17) Uani 0.80 1 d PD
O13A O 0.7434(7) 0.4781(8) 0.1483(7) 0.115(4) Uani 0.48 1 d PD
O13B O 0.7003(9) 0.5277(8) 0.0767(10) 0.115(4) Uani 0.52 1 d PD
Cl14 Cl 0.40971(9) 0.19816(8) 0.06697(9) 0.0431(4) Uani 1 1 d .
O15A O 0.4204(5) 0.2081(4) 0.0045(4) 0.076(2) Uani 0.64 1 d PD
O15B O 0.4704(9) 0.1556(8) 0.0622(8) 0.076(2) Uani 0.36 1 d PD
O16A O 0.4325(4) 0.2606(4) 0.1156(4) 0.053(2) Uani 0.72 1 d PD
O16B O 0.4270(13) 0.2671(10) 0.0744(10) 0.053(2) Uani 0.28 1 d PD
O17A O 0.4494(3) 0.1379(3) 0.1113(4) 0.0594(18) Uani 0.76 1 d PD
O17B O 0.4236(10) 0.1719(9) 0.1441(11) 0.0594(18) Uani 0.24 1 d PD
O18 O 0.3349(3) 0.1839(3) 0.0400(3) 0.0889(19) Uani 1 1 d .
Cl19 Cl 0.42452(7) 0.88994(7) 0.08482(7) 0.0277(4) Uani 1 1 d .
O20 O 0.4400(2) 0.8634(2) 0.1575(2) 0.0372(10) Uani 1 1 d .
O21 O 0.4689(2) 0.8500(2) 0.0585(2) 0.0440(11) Uani 1 1 d .
O22 O 0.4432(2) 0.96503(19) 0.0910(2) 0.0400(10) Uani 1 1 d .
O23 O 0.34816(19) 0.8801(2) 0.0337(2) 0.0351(10) Uani 1 1 d .
Cl24 Cl 0.09324(7) 0.61927(7) 0.39822(8) 0.0302(4) Uani 1 1 d .
O25 O 0.1712(2) 0.6042(2) 0.4347(2) 0.0448(11) Uani 1 1 d .
O26 O 0.0596(3) 0.5918(2) 0.3234(2) 0.0576(13) Uani 1 1 d .
O27 O 0.0835(2) 0.6951(2) 0.3956(2) 0.0431(11) Uani 1 1 d .
O28 O 0.0604(2) 0.5864(2) 0.4392(2) 0.0467(11) Uani 1 1 d .
Cl29 Cl 0.27185(8) 0.92066(7) 0.77192(8) 0.0338(4) Uani 1 1 d .
O30 O 0.2364(2) 0.9103(2) 0.8192(2) 0.0445(11) Uani 1 1 d .
O31 O 0.2497(2) 0.98967(19) 0.7361(2) 0.0395(10) Uani 1 1 d .
O32 O 0.2477(2) 0.8644(2) 0.7170(2) 0.0373(10) Uani 1 1 d .
O33 O 0.3497(2) 0.9186(2) 0.8140(2) 0.0526(12) Uani 1 1 d .
C34 C 0.4527(3) 0.2989(3) 0.8043(3) 0.0321(14) Uani 1 1 d .
H34A H 0.4468 0.2828 0.8465 0.048 Uiso 1 1 calc R
H34B H 0.4805 0.2640 0.7928 0.048 Uiso 1 1 calc R
H34C H 0.4050 0.3047 0.7620 0.048 Uiso 1 1 calc R
C35 C 0.4930(3) 0.3699(3) 0.8226(3) 0.0222(13) Uani 1 1 d .
C36 C 0.5699(3) 0.3720(3) 0.8504(3) 0.0211(13) Uani 1 1 d .
C37 C 0.6143(3) 0.3031(3) 0.8717(3) 0.0245(13) Uani 1 1 d .
H37A H 0.6602 0.3116 0.9166 0.029 Uiso 1 1 calc R
H37B H 0.5869 0.2669 0.8833 0.029 Uiso 1 1 calc R
N38 N 0.6314(2) 0.2749(2) 0.8131(2) 0.0224(11) Uani 1 1 d .
C39 C 0.6859(3) 0.2231(3) 0.8244(3) 0.0225(13) Uani 1 1 d .
C40 C 0.7373(3) 0.1899(3) 0.8883(3) 0.0269(13) Uani 1 1 d .
H40 H 0.7411 0.1999 0.9351 0.032 Uiso 1 1 calc R
C41 C 0.7828(3) 0.1411(3) 0.8787(3) 0.0305(14) Uani 1 1 d .
H41 H 0.8185 0.1174 0.9203 0.037 Uiso 1 1 calc R
C42 C 0.7773(3) 0.1257(3) 0.8082(3) 0.0312(14) Uani 1 1 d .
H42 H 0.8089 0.0920 0.8042 0.037 Uiso 1 1 calc R
C43 C 0.7262(3) 0.1596(3) 0.7449(3) 0.0278(14) Uani 1 1 d .
H43 H 0.7227 0.1501 0.6981 0.033 Uiso 1 1 calc R
C44 C 0.6801(3) 0.2086(3) 0.7545(3) 0.0216(13) Uani 1 1 d .
N45 N 0.6229(2) 0.2513(2) 0.7038(2) 0.0268(11) Uani 1 1 d .
H45 H 0.6076 0.2525 0.6563 0.032 Uiso 1 1 calc R
C46 C 0.5961(3) 0.2895(3) 0.7406(3) 0.0256(13) Uani 1 1 d .
H46 H 0.5576 0.3224 0.7188 0.031 Uiso 1 1 calc R
C47 C 0.6891(3) 0.4393(3) 0.8914(3) 0.0294(14) Uani 1 1 d .
H47A H 0.7135 0.4363 0.9449 0.044 Uiso 1 1 calc R
H47B H 0.7031 0.4832 0.8762 0.044 Uiso 1 1 calc R
H47C H 0.7034 0.3992 0.8710 0.044 Uiso 1 1 calc R
C48 C 0.6065(3) 0.4383(3) 0.8630(3) 0.0220(13) Uani 1 1 d .
C49 C 0.5668(3) 0.5022(3) 0.8508(3) 0.0220(13) Uani 1 1 d .
C50 C 0.6075(3) 0.5728(3) 0.8665(3) 0.0291(14) Uani 1 1 d .
H50A H 0.5784 0.6098 0.8745 0.035 Uiso 1 1 calc R
H50B H 0.6539 0.5686 0.9119 0.035 Uiso 1 1 calc R
N51 N 0.6223(2) 0.5944(2) 0.8038(2) 0.0251(11) Uani 1 1 d .
C52 C 0.6694(3) 0.6497(3) 0.8058(3) 0.0295(14) Uani 1 1 d .
C53 C 0.7116(3) 0.6989(3) 0.8611(4) 0.0356(15) Uani 1 1 d .
H53 H 0.7116 0.6998 0.9072 0.043 Uiso 1 1 calc R
C54 C 0.7533(3) 0.7461(3) 0.8436(4) 0.0462(18) Uani 1 1 d .
H54 H 0.7825 0.7799 0.8789 0.055 Uiso 1 1 calc R
C55 C 0.7529(4) 0.7445(3) 0.7738(5) 0.0502(19) Uani 1 1 d .
H55 H 0.7824 0.7768 0.7645 0.060 Uiso 1 1 calc R
C56 C 0.7109(3) 0.6976(3) 0.7197(4) 0.0449(17) Uani 1 1 d .
H56 H 0.7105 0.6974 0.6734 0.054 Uiso 1 1 calc R
C57 C 0.6684(3) 0.6494(3) 0.7365(3) 0.0317(15) Uani 1 1 d .
N58 N 0.6216(3) 0.5955(3) 0.6959(3) 0.0348(12) Uani 1 1 d .
H58 H 0.6109 0.5840 0.6508 0.042 Uiso 1 1 calc R
C59 C 0.5958(3) 0.5642(3) 0.7372(3) 0.0309(14) Uani 1 1 d .
H59 H 0.5630 0.5258 0.7216 0.037 Uiso 1 1 calc R
C60 C 0.4481(3) 0.5704(3) 0.8138(3) 0.0354(15) Uani 1 1 d .
H60A H 0.4508 0.5862 0.8603 0.053 Uiso 1 1 calc R
H60B H 0.3975 0.5625 0.7782 0.053 Uiso 1 1 calc R
H60C H 0.4690 0.6064 0.7951 0.053 Uiso 1 1 calc R
C61 C 0.4906(3) 0.5012(3) 0.8261(3) 0.0239(13) Uani 1 1 d .
C62 C 0.4548(3) 0.4344(3) 0.8132(3) 0.0236(13) Uani 1 1 d .
C63 C 0.3723(3) 0.4325(3) 0.7906(3) 0.0292(14) Uani 1 1 d .
H63A H 0.3604 0.3869 0.8057 0.035 Uiso 1 1 calc R
H63B H 0.3609 0.4704 0.8165 0.035 Uiso 1 1 calc R
N64 N 0.3265(2) 0.4417(2) 0.7090(2) 0.0243(11) Uani 1 1 d .
C65 C 0.2494(3) 0.4384(3) 0.6723(3) 0.0221(13) Uani 1 1 d .
C66 C 0.1987(3) 0.4258(3) 0.6985(3) 0.0264(13) Uani 1 1 d .
H66 H 0.2129 0.4176 0.7487 0.032 Uiso 1 1 calc R
C67 C 0.1254(3) 0.4263(3) 0.6449(3) 0.0299(14) Uani 1 1 d .
H67 H 0.0891 0.4176 0.6595 0.036 Uiso 1 1 calc R
C68 C 0.1043(3) 0.4394(3) 0.5699(3) 0.0341(15) Uani 1 1 d .
H68 H 0.0543 0.4395 0.5360 0.041 Uiso 1 1 calc R
C69 C 0.1548(3) 0.4523(3) 0.5439(3) 0.0318(14) Uani 1 1 d .
H69 H 0.1404 0.4611 0.4937 0.038 Uiso 1 1 calc R
C70 C 0.2282(3) 0.4514(3) 0.5969(3) 0.0255(13) Uani 1 1 d .
N71 N 0.2924(2) 0.4629(2) 0.5916(2) 0.0298(12) Uani 1 1 d .
H71 H 0.2948 0.4726 0.5511 0.036 Uiso 1 1 calc R
C72 C 0.3493(3) 0.4566(3) 0.6583(3) 0.0292(14) Uani 1 1 d .
H72 H 0.3984 0.4618 0.6686 0.035 Uiso 1 1 calc R
C73 C 0.1268(4) 0.8302(3) 0.5209(4) 0.0534(19) Uani 1 1 d .
H73A H 0.1542 0.7971 0.5606 0.080 Uiso 1 1 calc R
H73B H 0.1587 0.8504 0.5026 0.080 Uiso 1 1 calc R
H73C H 0.0868 0.8054 0.4810 0.080 Uiso 1 1 calc R
C74 C 0.0964(3) 0.8897(3) 0.5498(3) 0.0303(14) Uani 1 1 d .
C75 C 0.1205(3) 0.9598(3) 0.5499(3) 0.0258(13) Uani 1 1 d .
H75 H 0.1521 0.9686 0.5293 0.031 Uiso 1 1 calc R
C76 C 0.0992(3) 1.0165(3) 0.5793(3) 0.0221(13) Uani 1 1 d .
C77 C 0.1326(3) 1.0890(3) 0.5836(3) 0.0343(15) Uani 1 1 d .
H77A H 0.0941 1.1243 0.5625 0.051 Uiso 1 1 calc R
H77B H 0.1604 1.0885 0.5560 0.051 Uiso 1 1 calc R
H77C H 0.1647 1.1008 0.6348 0.051 Uiso 1 1 calc R
C78 C 0.0481(3) 1.0039(3) 0.6061(3) 0.0217(13) Uani 1 1 d .
C79 C 0.0227(3) 1.0665(3) 0.6366(3) 0.0309(14) Uani 1 1 d .
H79A H 0.0168 1.1087 0.6061 0.037 Uiso 1 1 calc R
H79B H -0.0250 1.0551 0.6335 0.037 Uiso 1 1 calc R
N80 N 0.0755(2) 1.0826(2) 0.7150(2) 0.0251(11) Uani 1 1 d .
C81 C 0.0878(3) 1.1499(3) 0.7496(3) 0.0249(13) Uani 1 1 d .
C82 C 0.0564(3) 1.2166(3) 0.7226(3) 0.0309(14) Uani 1 1 d .
H82 H 0.0189 1.2227 0.6741 0.037 Uiso 1 1 calc R
C83 C 0.0840(3) 1.2732(3) 0.7721(3) 0.0360(15) Uani 1 1 d .
H83 H 0.0647 1.3189 0.7563 0.043 Uiso 1 1 calc R
C84 C 0.1405(3) 1.2642(3) 0.8455(3) 0.0364(15) Uani 1 1 d .
H84 H 0.1576 1.3040 0.8768 0.044 Uiso 1 1 calc R
C85 C 0.1708(3) 1.1978(3) 0.8720(3) 0.0346(15) Uani 1 1 d .
H85 H 0.2078 1.1915 0.9208 0.041 Uiso 1 1 calc R
C86 C 0.1436(3) 1.1407(3) 0.8223(3) 0.0262(14) Uani 1 1 d .
N87 N 0.1618(2) 1.0684(2) 0.8294(2) 0.0278(11) Uani 1 1 d .
H87 H 0.1941 1.0478 0.8693 0.033 Uiso 1 1 calc R
C88 C 0.1214(3) 1.0363(3) 0.7648(3) 0.0289(14) Uani 1 1 d .
H88 H 0.1246 0.9878 0.7555 0.035 Uiso 1 1 calc R
C89 C -0.0337(3) 0.9220(3) 0.6347(3) 0.0424(16) Uani 1 1 d .
H89A H -0.0805 0.9423 0.6009 0.064 Uiso 1 1 calc R
H89B H -0.0162 0.9441 0.6829 0.064 Uiso 1 1 calc R
H89C H -0.0392 0.8712 0.6391 0.064 Uiso 1 1 calc R
C90 C 0.0209(3) 0.9349(3) 0.6053(3) 0.0256(13) Uani 1 1 d .
C91 C 0.0465(3) 0.8776(3) 0.5783(3) 0.0281(14) Uani 1 1 d .
C92 C 0.0205(4) 0.8021(3) 0.5795(3) 0.0456(17) Uani 1 1 d .
H92A H -0.0319 0.8032 0.5651 0.055 Uiso 1 1 calc R
H92B H 0.0270 0.7735 0.5428 0.055 Uiso 1 1 calc R
N93 N 0.0601(2) 0.7674(2) 0.6533(2) 0.0312(12) Uani 1 1 d .
C94 C 0.0498(3) 0.6960(3) 0.6685(3) 0.0233(13) Uani 1 1 d .
C95 C 0.0059(3) 0.6415(3) 0.6224(3) 0.0306(14) Uani 1 1 d .
H95 H -0.0260 0.6493 0.5721 0.037 Uiso 1 1 calc R
C96 C 0.0122(3) 0.5754(3) 0.6551(3) 0.0330(15) Uani 1 1 d .
H96 H -0.0162 0.5373 0.6263 0.040 Uiso 1 1 calc R
C97 C 0.0609(3) 0.5641(3) 0.7315(3) 0.0301(14) Uani 1 1 d .
H97 H 0.0640 0.5186 0.7517 0.036 Uiso 1 1 calc R
C98 C 0.1037(3) 0.6182(3) 0.7767(3) 0.0271(14) Uani 1 1 d .
H98 H 0.1354 0.6107 0.8271 0.033 Uiso 1 1 calc R
C99 C 0.0974(3) 0.6848(3) 0.7432(3) 0.0227(13) Uani 1 1 d .
N100 N 0.1340(2) 0.7491(2) 0.7714(2) 0.0285(11) Uani 1 1 d .
H100 H 0.1664 0.7568 0.8169 0.034 Uiso 1 1 calc R
C101 C 0.1110(3) 0.7961(3) 0.7169(3) 0.0339(15) Uani 1 1 d .
H101 H 0.1279 0.8433 0.7219 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
O3 O3 H3A 0(10) 1
O3 O3 H3B 0(10) 1
H3A O3 H3B 112(10) .
H6A O6 H6B 115(8) .
O7 O7 H7A 0(10) 1
O7 O7 H7B 0(10) 1
H7A O7 H7B 112(7) .
O13B Cl9A Cl9B 124.5(18) .
O13B Cl9A O12A 132(2) .
Cl9B Cl9A O12A 38.2(13) .
O13B Cl9A O13A 97.2(16) .
Cl9B Cl9A O13A 133.2(11) .
O12A Cl9A O13A 125.5(13) .
O13B Cl9A O10A 32.7(15) .
Cl9B Cl9A O10A 114.9(9) .
O12A Cl9A O10A 103.3(16) .
O13A Cl9A O10A 111.8(9) .
O13B Cl9A O11A 77.9(17) .
Cl9B Cl9A O11A 68.0(7) .
O12A Cl9A O11A 105.9(12) .
O13A Cl9A O11A 106.3(8) .
O10A Cl9A O11A 101.4(7) .
O13B Cl9A O12B 145.5(18) .
Cl9B Cl9A O12B 60.0(7) .
O12A Cl9A O12B 27.8(10) .
O13A Cl9A O12B 98.5(7) .
O10A Cl9A O12B 112.9(6) .
O11A Cl9A O12B 125.8(6) .
O13B Cl9A O11B 127.5(18) .
Cl9B Cl9A O11B 50.7(6) .
O12A Cl9A O11B 79.4(15) .
O13A Cl9A O11B 88.5(8) .
O10A Cl9A O11B 150.5(7) .
O11A Cl9A O11B 50.8(5) .
O12B Cl9A O11B 83.4(5) .
O13B Cl9A O10B 98.5(15) .
Cl9B Cl9A O10B 28.3(6) .
O12A Cl9A O10B 46.1(11) .
O13A Cl9A O10B 161.2(8) .
O10A Cl9A O10B 87.0(6) .
O11A Cl9A O10B 67.3(5) .
O12B Cl9A O10B 73.8(4) .
O11B Cl9A O10B 73.8(4) .
O12A Cl9B Cl9A 102(2) .
O12A Cl9B O13B 112(3) .
Cl9A Cl9B O13B 26.1(9) .
O12A Cl9B O10B 81.1(17) .
Cl9A Cl9B O10B 136.1(9) .
O13B Cl9B O10B 112.0(8) .
O12A Cl9B O11B 125(2) .
Cl9A Cl9B O11B 103.3(8) .
O13B Cl9B O11B 112.0(8) .
O10B Cl9B O11B 110.2(5) .
O12A Cl9B O11A 171.7(19) .
Cl9A Cl9B O11A 81.6(8) .
O13B Cl9B O11A 68.2(8) .
O10B Cl9B O11A 91.1(6) .
O11B Cl9B O11A 60.3(5) .
O12A Cl9B O12B 25.4(18) .
Cl9A Cl9B O12B 91.8(8) .
O13B Cl9B O12B 111.2(7) .
O10B Cl9B O12B 104.4(5) .
O11B Cl9B O12B 106.6(4) .
O11A Cl9B O12B 162.9(5) .
O12A Cl9B O10A 92(2) .
Cl9A Cl9B O10A 42.4(7) .
O13B Cl9B O10A 25.5(7) .
O10B Cl9B O10A 94.2(5) .
O11B Cl9B O10A 137.3(5) .
O11A Cl9B O10A 85.6(5) .
O12B Cl9B O10A 100.2(4) .
O12A Cl9B O13A 103.3(17) .
Cl9A Cl9B O13A 29.8(8) .
O13B Cl9B O13A 53.7(8) .
O10B Cl9B O13A 165.6(6) .
O11B Cl9B O13A 78.8(5) .
O11A Cl9B O13A 83.7(6) .
O12B Cl9B O13A 82.8(5) .
O10A Cl9B O13A 72.1(5) .
O13B O10A Cl9A 26.1(10) .
O13B O10A Cl9B 41.0(10) .
Cl9A O10A Cl9B 22.7(3) .
Cl9B O10B O12A 30.7(7) .
Cl9B O10B Cl9A 15.6(3) .
O12A O10B Cl9A 36.0(9) .
O11B O11A Cl9B 58.2(5) .
O11B O11A Cl9A 72.4(6) .
Cl9B O11A Cl9A 30.4(3) .
O11B O11A O13B 98.3(9) .
Cl9B O11A O13B 52.3(6) .
Cl9A O11A O13B 26.4(5) .
Cl9B O11B O11A 61.6(5) .
Cl9B O11B Cl9A 26.0(3) .
O11A O11B Cl9A 56.8(5) .
Cl9B O12A O12B 131(3) .
Cl9B O12A Cl9A 39.6(12) .
O12B O12A Cl9A 109(2) .
Cl9B O12A O10B 68.3(16) .
O12B O12A O10B 152(3) .
Cl9A O12A O10B 97.9(15) .
Cl9B O12A O13B 44.1(18) .
O12B O12A O13B 120(2) .
Cl9A O12A O13B 17.4(9) .
O10B O12A O13B 87.6(12) .
O12A O12B Cl9B 23.5(15) .
O12A O12B Cl9A 43.2(15) .
Cl9B O12B Cl9A 28.2(2) .
Cl9A O13A O13B 26.1(6) .
Cl9A O13A Cl9B 17.0(4) .
O13B O13A Cl9B 42.0(6) .
Cl9A O13B O10A 121(2) .
Cl9A O13B Cl9B 29.4(10) .
O10A O13B Cl9B 113.5(15) .
Cl9A O13B O11A 75.7(18) .
O10A O13B O11A 135.6(16) .
Cl9B O13B O11A 59.6(8) .
Cl9A O13B O13A 56.7(14) .
O10A O13B O13A 129.7(17) .
Cl9B O13B O13A 84.3(10) .
O11A O13B O13A 94.4(12) .
Cl9A O13B O12A 30.7(14) .
O10A O13B O12A 94.9(15) .
Cl9B O13B O12A 23.7(9) .
O11A O13B O12A 83.0(11) .
O13A O13B O12A 85.0(10) .
O16B Cl14 O15A 80.1(8) .
O16B Cl14 O18 114.7(10) .
O15A Cl14 O18 106.0(5) .
O16B Cl14 O17A 130.3(10) .
O15A Cl14 O17A 113.0(4) .
O18 Cl14 O17A 107.3(3) .
O16B Cl14 O16A 32.9(7) .
O15A Cl14 O16A 111.9(4) .
O18 Cl14 O16A 111.6(4) .
O17A Cl14 O16A 107.0(4) .
O16B Cl14 O15B 109.5(10) .
O15A Cl14 O15B 62.3(6) .
O18 Cl14 O15B 131.3(6) .
O17A Cl14 O15B 51.9(5) .
O16A Cl14 O15B 116.5(7) .
O16B Cl14 O17B 106.3(9) .
O15A Cl14 O17B 159.3(8) .
O18 Cl14 O17B 89.5(7) .
O17A Cl14 O17B 47.7(6) .
O16A Cl14 O17B 73.5(7) .
O15B Cl14 O17B 97.2(8) .
Cl14 O15A O15B 62.9(6) .
Cl14 O15A O16B 48.3(6) .
O15B O15A O16B 90.7(9) .
O17A O15B O15A 114.4(11) .
O17A O15B Cl14 60.8(6) .
O15A O15B Cl14 54.8(6) .
O16B O16A Cl14 64.4(16) .
O16B O16A O17B 119(2) .
Cl14 O16A O17B 55.2(7) .
O16A O16B Cl14 82.7(17) .
O16A O16B O15A 132(2) .
Cl14 O16B O15A 51.6(7) .
O17B O17A O15B 132.4(12) .
O17B O17A Cl14 70.4(9) .
O15B O17A Cl14 67.3(7) .
O17A O17B Cl14 61.9(9) .
O17A O17B O16A 100.1(12) .
Cl14 O17B O16A 51.3(5) .
O23 Cl19 O20 110.2(2) .
O23 Cl19 O22 110.1(2) .
O20 Cl19 O22 108.7(2) .
O23 Cl19 O21 109.2(2) .
O20 Cl19 O21 108.5(2) .
O22 Cl19 O21 110.1(2) .
O28 Cl24 O27 110.7(3) .
O28 Cl24 O26 109.5(3) .
O27 Cl24 O26 108.9(3) .
O28 Cl24 O25 109.0(2) .
O27 Cl24 O25 108.3(2) .
O26 Cl24 O25 110.4(3) .
O33 Cl29 O32 109.4(2) .
O33 Cl29 O31 109.4(3) .
O32 Cl29 O31 110.3(2) .
O33 Cl29 O30 111.4(3) .
O32 Cl29 O30 108.1(2) .
O31 Cl29 O30 108.2(2) .
C35 C34 H34A 109.5 .
C35 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C35 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C62 C35 C36 118.8(5) .
C62 C35 C34 120.8(5) .
C36 C35 C34 120.4(5) .
C48 C36 C35 120.1(5) .
C48 C36 C37 119.6(4) .
C35 C36 C37 120.1(4) .
N38 C37 C36 114.0(4) .
N38 C37 H37A 108.8 .
C36 C37 H37A 108.8 .
N38 C37 H37B 108.8 .
C36 C37 H37B 108.8 .
H37A C37 H37B 107.7 .
C46 N38 C39 107.8(4) .
C46 N38 C37 126.9(4) .
C39 N38 C37 125.2(4) .
C40 C39 C44 122.3(5) .
C40 C39 N38 131.4(5) .
C44 C39 N38 106.2(4) .
C41 C40 C39 115.9(5) .
C41 C40 H40 122.1 .
C39 C40 H40 122.1 .
C40 C41 C42 122.3(5) .
C40 C41 H41 118.9 .
C42 C41 H41 118.9 .
C43 C42 C41 121.3(5) .
C43 C42 H42 119.3 .
C41 C42 H42 119.3 .
C42 C43 C44 116.5(5) .
C42 C43 H43 121.8 .
C44 C43 H43 121.8 .
C39 C44 C43 121.7(5) .
C39 C44 N45 106.5(4) .
C43 C44 N45 131.8(5) .
C46 N45 C44 108.7(4) .
C46 N45 H45 125.7 .
C44 N45 H45 125.7 .
N45 C46 N38 110.8(5) .
N45 C46 H46 124.6 .
N38 C46 H46 124.6 .
C48 C47 H47A 109.5 .
C48 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C48 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C49 C48 C36 120.0(5) .
C49 C48 C47 120.8(5) .
C36 C48 C47 119.2(5) .
C48 C49 C61 120.8(5) .
C48 C49 C50 119.1(5) .
C61 C49 C50 120.2(5) .
N51 C50 C49 111.5(4) .
N51 C50 H50A 109.3 .
C49 C50 H50A 109.3 .
N51 C50 H50B 109.3 .
C49 C50 H50B 109.3 .
H50A C50 H50B 108.0 .
C59 N51 C52 107.3(5) .
C59 N51 C50 127.1(5) .
C52 N51 C50 125.7(4) .
C57 C52 C53 121.7(5) .
C57 C52 N51 106.2(5) .
C53 C52 N51 132.1(5) .
C54 C53 C52 116.1(6) .
C54 C53 H53 121.9 .
C52 C53 H53 121.9 .
C53 C54 C55 121.6(6) .
C53 C54 H54 119.2 .
C55 C54 H54 119.2 .
C56 C55 C54 122.2(6) .
C56 C55 H55 118.9 .
C54 C55 H55 118.9 .
C55 C56 C57 116.9(6) .
C55 C56 H56 121.5 .
C57 C56 H56 121.5 .
N58 C57 C52 106.7(5) .
N58 C57 C56 131.9(6) .
C52 C57 C56 121.4(6) .
C59 N58 C57 108.7(5) .
C59 N58 H58 125.7 .
C57 N58 H58 125.7 .
N58 C59 N51 111.2(5) .
N58 C59 H59 124.4 .
N51 C59 H59 124.4 .
C61 C60 H60A 109.5 .
C61 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C61 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C49 C61 C62 118.4(5) .
C49 C61 C60 120.6(5) .
C62 C61 C60 121.0(5) .
C35 C62 C61 121.8(5) .
C35 C62 C63 119.3(5) .
C61 C62 C63 118.9(5) .
N64 C63 C62 112.0(4) .
N64 C63 H63A 109.2 .
C62 C63 H63A 109.2 .
N64 C63 H63B 109.2 .
C62 C63 H63B 109.2 .
H63A C63 H63B 107.9 .
C72 N64 C65 108.0(4) .
C72 N64 C63 127.6(4) .
C65 N64 C63 124.3(4) .
C66 C65 C70 122.2(5) .
C66 C65 N64 131.6(5) .
C70 C65 N64 106.1(4) .
C65 C66 C67 115.6(5) .
C65 C66 H66 122.2 .
C67 C66 H66 122.2 .
C66 C67 C68 122.0(5) .
C66 C67 H67 119.0 .
C68 C67 H67 119.0 .
C69 C68 C67 122.3(5) .
C69 C68 H68 118.8 .
C67 C68 H68 118.8 .
C68 C69 C70 116.1(5) .
C68 C69 H69 122.0 .
C70 C69 H69 122.0 .
N71 C70 C69 131.9(5) .
N71 C70 C65 106.4(4) .
C69 C70 C65 121.7(5) .
C72 N71 C70 109.2(4) .
C72 N71 H71 125.4 .
C70 N71 H71 125.4 .
N71 C72 N64 110.2(5) .
N71 C72 H72 124.9 .
N64 C72 H72 124.9 .
C74 C73 H73A 109.5 .
C74 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
C74 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C75 C74 C91 118.3(5) .
C75 C74 C73 118.6(6) .
C91 C74 C73 123.1(5) .
C76 C75 C74 122.4(5) .
C76 C75 H75 118.8 .
C74 C75 H75 118.8 .
C75 C76 C78 118.6(5) .
C75 C76 C77 119.3(5) .
C78 C76 C77 122.1(5) .
C76 C77 H77A 109.5 .
C76 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C76 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
C90 C78 C76 121.0(5) .
C90 C78 C79 120.0(5) .
C76 C78 C79 119.0(5) .
N80 C79 C78 111.9(4) .
N80 C79 H79A 109.2 .
C78 C79 H79A 109.2 .
N80 C79 H79B 109.2 .
C78 C79 H79B 109.2 .
H79A C79 H79B 107.9 .
C88 N80 C81 107.6(4) .
C88 N80 C79 126.2(5) .
C81 N80 C79 126.2(4) .
C82 C81 C86 122.0(5) .
C82 C81 N80 131.3(5) .
C86 C81 N80 106.6(4) .
C83 C82 C81 116.0(5) .
C83 C82 H82 122.0 .
C81 C82 H82 122.0 .
C82 C83 C84 122.3(6) .
C82 C83 H83 118.9 .
C84 C83 H83 118.9 .
C85 C84 C83 121.4(5) .
C85 C84 H84 119.3 .
C83 C84 H84 119.3 .
C84 C85 C86 116.6(5) .
C84 C85 H85 121.7 .
C86 C85 H85 121.7 .
N87 C86 C85 132.0(5) .
N87 C86 C81 106.3(4) .
C85 C86 C81 121.8(5) .
C88 N87 C86 108.7(4) .
C88 N87 H87 125.6 .
C86 N87 H87 125.6 .
N87 C88 N80 110.8(5) .
N87 C88 H88 124.6 .
N80 C88 H88 124.6 .
C90 C89 H89A 109.5 .
C90 C89 H89B 109.5 .
H89A C89 H89B 109.5 .
C90 C89 H89C 109.5 .
H89A C89 H89C 109.5 .
H89B C89 H89C 109.5 .
C78 C90 C91 119.0(5) .
C78 C90 C89 120.5(5) .
C91 C90 C89 120.5(5) .
C74 C91 C90 120.6(5) .
C74 C91 C92 119.1(5) .
C90 C91 C92 120.3(5) .
N93 C92 C91 113.1(4) .
N93 C92 H92A 109.0 .
C91 C92 H92A 109.0 .
N93 C92 H92B 109.0 .
C91 C92 H92B 109.0 .
H92A C92 H92B 107.8 .
C101 N93 C94 107.4(4) .
C101 N93 C92 128.0(5) .
C94 N93 C92 124.7(4) .
C99 C94 C95 122.2(5) .
C99 C94 N93 106.3(4) .
C95 C94 N93 131.4(5) .
C96 C95 C94 116.3(5) .
C96 C95 H95 121.8 .
C94 C95 H95 121.8 .
C95 C96 C97 121.4(5) .
C95 C96 H96 119.3 .
C97 C96 H96 119.3 .
C98 C97 C96 122.0(5) .
C98 C97 H97 119.0 .
C96 C97 H97 119.0 .
C97 C98 C99 116.4(5) .
C97 C98 H98 121.8 .
C99 C98 H98 121.8 .
C94 C99 N100 107.0(4) .
C94 C99 C98 121.8(5) .
N100 C99 C98 131.2(5) .
C101 N100 C99 108.4(4) .
C101 N100 H100 125.8 .
C99 N100 H100 125.8 .
N100 C101 N93 110.9(5) .
N100 C101 H101 124.6 .
N93 C101 H101 124.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 O2 0.000(18) 1
O3 O3 0.000(14) 1
O3 H3A 0.85(2) .
O3 H3B 0.85(2) .
O4 O4 0.00(2) 1
O6 H6A 0.84(2) .
O6 H6B 0.85(2) .
O7 O7 0.000(13) 1
O7 H7A 0.85(2) .
O7 H7B 0.85(2) .
Cl9A O13B 0.707(13) .
Cl9A Cl9B 0.789(6) .
Cl9A O12A 1.21(2) .
Cl9A O13A 1.342(15) .
Cl9A O10A 1.375(12) .
Cl9A O11A 1.540(13) .
Cl9A O12B 1.669(10) .
Cl9A O11B 1.754(10) .
Cl9A O10B 2.037(10) .
Cl9B O12A 0.765(18) .
Cl9B O13B 1.324(14) .
Cl9B O10B 1.394(9) .
Cl9B O11B 1.395(7) .
Cl9B O11A 1.444(11) .
Cl9B O12B 1.446(7) .
Cl9B O10A 1.851(10) .
Cl9B O13A 1.968(15) .
O10A O13B 0.869(16) .
O10B O12A 1.48(2) .
O11A O11B 1.426(12) .
O11A O13B 1.555(19) .
O12A O12B 0.82(2) .
O12A O13B 1.76(3) .
O13A O13B 1.59(2) .
Cl14 O16B 1.320(19) .
Cl14 O15A 1.386(7) .
Cl14 O18 1.390(5) .
Cl14 O17A 1.430(6) .
Cl14 O16A 1.451(6) .
Cl14 O15B 1.510(14) .
Cl14 O17B 1.526(19) .
O15A O15B 1.501(16) .
O15A O16B 1.743(19) .
O15B O17A 1.289(13) .
O16A O16B 0.794(16) .
O16A O17B 1.783(17) .
O17A O17B 1.199(18) .
Cl19 O23 1.430(4) .
Cl19 O20 1.437(4) .
Cl19 O22 1.438(4) .
Cl19 O21 1.448(4) .
Cl24 O28 1.422(4) .
Cl24 O27 1.423(4) .
Cl24 O26 1.433(4) .
Cl24 O25 1.440(4) .
Cl29 O33 1.415(4) .
Cl29 O32 1.436(4) .
Cl29 O31 1.440(4) .
Cl29 O30 1.451(4) .
C34 C35 1.509(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C62 1.395(7) .
C35 C36 1.404(7) .
C36 C48 1.402(7) .
C36 C37 1.512(7) .
C37 N38 1.475(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
N38 C46 1.326(7) .
N38 C39 1.408(6) .
C39 C40 1.377(7) .
C39 C44 1.386(7) .
C40 C41 1.375(7) .
C40 H40 0.9300 .
C41 C42 1.403(8) .
C41 H41 0.9300 .
C42 C43 1.372(8) .
C42 H42 0.9300 .
C43 C44 1.387(7) .
C43 H43 0.9300 .
C44 N45 1.392(6) .
N45 C46 1.317(7) .
N45 H45 0.8600 .
C46 H46 0.9300 .
C47 C48 1.511(7) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.396(7) .
C49 C61 1.399(7) .
C49 C50 1.507(7) .
C50 N51 1.485(7) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
N51 C59 1.319(7) .
N51 C52 1.396(7) .
C52 C57 1.388(8) .
C52 C53 1.392(8) .
C53 C54 1.380(8) .
C53 H53 0.9300 .
C54 C55 1.404(9) .
C54 H54 0.9300 .
C55 C56 1.350(9) .
C55 H55 0.9300 .
C56 C57 1.394(8) .
C56 H56 0.9300 .
C57 N58 1.365(7) .
N58 C59 1.311(7) .
N58 H58 0.8600 .
C59 H59 0.9300 .
C60 C61 1.506(7) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.404(7) .
C62 C63 1.529(7) .
C63 N64 1.479(7) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
N64 C72 1.334(7) .
N64 C65 1.397(7) .
C65 C66 1.383(7) .
C65 C70 1.396(7) .
C66 C67 1.384(7) .
C66 H66 0.9300 .
C67 C68 1.391(8) .
C67 H67 0.9300 .
C68 C69 1.376(8) .
C68 H68 0.9300 .
C69 C70 1.382(8) .
C69 H69 0.9300 .
C70 N71 1.381(7) .
N71 C72 1.316(7) .
N71 H71 0.8600 .
C72 H72 0.9300 .
C73 C74 1.511(8) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 C75 1.393(8) .
C74 C91 1.400(8) .
C75 C76 1.375(7) .
C75 H75 0.9300 .
C76 C78 1.398(7) .
C76 C77 1.496(7) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 C90 1.395(7) .
C78 C79 1.517(7) .
C79 N80 1.476(7) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
N80 C88 1.326(7) .
N80 C81 1.399(7) .
C81 C82 1.386(8) .
C81 C86 1.390(7) .
C82 C83 1.379(8) .
C82 H82 0.9300 .
C83 C84 1.404(8) .
C83 H83 0.9300 .
C84 C85 1.374(8) .
C84 H84 0.9300 .
C85 C86 1.390(8) .
C85 H85 0.9300 .
C86 N87 1.384(7) .
N87 C88 1.320(7) .
N87 H87 0.8600 .
C88 H88 0.9300 .
C89 C90 1.505(8) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 C91 1.405(8) .
C91 C92 1.505(8) .
C92 N93 1.475(7) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
N93 C101 1.335(7) .
N93 C94 1.400(7) .
C94 C99 1.380(7) .
C94 C95 1.388(7) .
C95 C96 1.372(8) .
C95 H95 0.9300 .
C96 C97 1.411(8) .
C96 H96 0.9300 .
C97 C98 1.367(8) .
C97 H97 0.9300 .
C98 C99 1.388(7) .
C98 H98 0.9300 .
C99 N100 1.385(7) .
N100 C101 1.310(7) .
N100 H100 0.8600 .
C101 H101 0.9300 .
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
_geom_hbond_site_symmetry_A
O3 H3A O2 0.85(2) 1.88(3) 2.703(7) 163(8) 1
O6 H6B O4 0.85(2) 1.81(3) 2.659(7) 171(11) 1
N45 H45 O3 0.86 1.95 2.769(6) 158.3 1
N58 H58 O4 0.86 1.88 2.722(7) 165.6 1
N100 H100 O7 0.86 1.85 2.705(6) 174.1 1
O3 H3B O21 0.85(2) 2.07(4) 2.903(6) 167(14) 2_645
O3 H3B Cl19 0.85(2) 2.98(7) 3.752(5) 152(12) 2_645
O6 H6A O23 0.84(2) 2.40(5) 2.942(5) 122(5) 2_645
O6 H6A O25 0.84(2) 2.24(4) 2.957(6) 143(5) 3_666
N71 H71 O6 0.86 1.90 2.739(6) 166.7 3_666
O7 H7A O25 0.85(2) 2.13(3) 2.945(6) 163(7) 4_576
O7 H7A Cl24 0.85(2) 2.94(6) 3.595(5) 136(6) 4_576
O7 H7B O3 0.85(2) 1.98(2) 2.821(6) 170(7) 2_656
N87 H87 O6 0.86 1.86 2.706(6) 169.3 2_656
