#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:16:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235970.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_7235970
loop_
_publ_author_name
'Giri, Gopal C.'
'Patra, Ayan'
'Vijaykumar, Gonela'
'Carrella, Luca'
'Bera, Manindranath'
_publ_section_title
;
 Hydrolytically active tetranuclear [NiII2]2 complexes: synthesis,
 structure, spectroscopy and phosphoester hydrolysis
;
_journal_issue                   120
_journal_name_full               'RSC Advances'
_journal_page_first              99270
_journal_paper_doi               10.1039/C5RA16555E
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety
'C46 H62 N4 Ni4 O18, 3.2(C H4 O), 2(Cl O4), 0.8(O)'
_chemical_formula_sum            'C49.2 H76.4 Cl2 N4 Ni4 O30'
_chemical_formula_weight         1509.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6138(3)
_cell_length_b                   17.4519(3)
_cell_length_c                   19.6556(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6042.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14044
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.198
_diffrn_reflns_theta_min         5.022
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.674
_exptl_transmission_factor_min   0.545
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0917P)²+18.7980P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra16555e2.cif
_cod_data_source_block           complex
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235970
_shelxl_version_number           2012-9
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H18 of O18, H23 of O23, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1, H39 of O39, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.6) H1(0.6) C1(0.6) H1A(0.6) H1B(0.6) H1C(0.6) O50B(0.4)
3.a Riding coordinates:
 O1(H1), O18(H18), O23(H23), O36(H36A,H36B), O37(H37A,H37B), O39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,
 H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C29(H29), C30(H30), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41696(3) 0.49930(3) 0.47265(3) 0.0192(2) Uani 1 1 d . . . .
Ni2 Ni 0.28772(4) 0.41820(4) 0.58767(3) 0.0222(2) Uani 1 1 d . . . .
O1 O 0.3244(4) 0.2436(4) 0.6706(4) 0.0623(19) Uani 0.6 1 d . P A -1
H1 H 0.3589 0.2585 0.6352 0.093 Uiso 0.6 1 d R P A -1
O18 O 0.45057(15) 0.39485(15) 0.42494(14) 0.0233(6) Uani 1 1 d . . . .
H18 H 0.4212 0.3522 0.4425 0.028 Uiso 1 1 d R . . .
O20 O 0.31797(14) 0.45770(15) 0.49854(14) 0.0222(5) Uani 1 1 d . . . .
O23 O 0.31247(18) 0.52264(17) 0.63466(15) 0.0320(7) Uani 1 1 d . . . .
H23 H 0.3376 0.5135 0.6778 0.038 Uiso 1 1 d R . . .
O25 O 0.20400(16) 0.20268(16) 0.52881(15) 0.0288(6) Uani 1 1 d . . . .
O26 O 0.25572(16) 0.31672(15) 0.54391(15) 0.0277(6) Uani 1 1 d . . . .
O34 O 0.52099(14) 0.54329(14) 0.44284(13) 0.0210(5) Uani 1 1 d . . . .
O35 O 0.60432(15) 0.62610(15) 0.39919(14) 0.0244(6) Uani 1 1 d . . . .
O36 O 0.39899(15) 0.59631(15) 0.53489(14) 0.0236(6) Uani 1 1 d . . . .
H36A H 0.4468 0.6206 0.5441 0.035 Uiso 1 1 d R . . .
H36B H 0.3760 0.5806 0.5769 0.035 Uiso 1 1 d R . . .
O37 O 0.26658(18) 0.38224(18) 0.68853(15) 0.0349(7) Uani 1 1 d . . . .
H37A H 0.2849 0.3309 0.6945 0.052 Uiso 1 1 d R . . .
H37B H 0.2924 0.4158 0.7195 0.052 Uiso 1 1 d R . . .
N11 N 0.18390(18) 0.47273(18) 0.56725(17) 0.0236(7) Uani 1 1 d . . . .
N15 N 0.36038(18) 0.51903(18) 0.38149(16) 0.0220(7) Uani 1 1 d . . . .
C1 C 0.3615(8) 0.2194(7) 0.7208(7) 0.075(4) Uani 0.6 1 d . P A -1
H1A H 0.4026 0.1879 0.7052 0.113 Uiso 0.6 1 calc GR P A -1
H1B H 0.3288 0.1898 0.7497 0.113 Uiso 0.6 1 calc GR P A -1
H1C H 0.3815 0.2621 0.7459 0.113 Uiso 0.6 1 calc GR P A -1
C4 C 0.1048(2) 0.3587(2) 0.6034(2) 0.0256(8) Uani 1 1 d . . . .
C5 C 0.0466(2) 0.3722(3) 0.6507(2) 0.0305(9) Uani 1 1 d . . . .
H5 H 0.0200 0.4182 0.6490 0.037 Uiso 1 1 calc R . . .
C6 C 0.0281(2) 0.3186(3) 0.6997(2) 0.0334(10) Uani 1 1 d . . . .
H6 H -0.0099 0.3293 0.7311 0.040 Uiso 1 1 calc R . . .
C7 C 0.0656(3) 0.2494(3) 0.7022(2) 0.0333(10) Uani 1 1 d . . . .
H7 H 0.0536 0.2135 0.7354 0.040 Uiso 1 1 calc R . . .
C8 C 0.1216(2) 0.2340(2) 0.6544(2) 0.0296(9) Uani 1 1 d . . . .
H8 H 0.1459 0.1867 0.6551 0.036 Uiso 1 1 calc R . . .
C9 C 0.1423(2) 0.2878(2) 0.6052(2) 0.0256(8) Uani 1 1 d . . . .
C10 C 0.1210(2) 0.4191(2) 0.5500(2) 0.0256(8) Uani 1 1 d . . . .
H10A H 0.1332 0.3936 0.5076 0.031 Uiso 1 1 calc R . . .
H10B H 0.0751 0.4487 0.5427 0.031 Uiso 1 1 calc R . . .
C12 C 0.1990(2) 0.5223(2) 0.5071(2) 0.0250(8) Uani 1 1 d . . . .
H12A H 0.2192 0.5712 0.5221 0.030 Uiso 1 1 calc R . . .
H12B H 0.1520 0.5318 0.4829 0.030 Uiso 1 1 calc R . . .
C13 C 0.2561(2) 0.4834(2) 0.4595(2) 0.0235(8) Uani 1 1 d . . . .
C14 C 0.2835(2) 0.5409(2) 0.4053(2) 0.0244(8) Uani 1 1 d . . . .
H14A H 0.2485 0.5412 0.3672 0.029 Uiso 1 1 calc R . . .
H14B H 0.2849 0.5920 0.4246 0.029 Uiso 1 1 calc R . . .
C16 C 0.3598(2) 0.4444(2) 0.3445(2) 0.0275(9) Uani 1 1 d . . . .
H16A H 0.3500 0.4530 0.2966 0.033 Uiso 1 1 calc R . . .
H16B H 0.3198 0.4119 0.3624 0.033 Uiso 1 1 calc R . . .
C17 C 0.4359(2) 0.4054(2) 0.3535(2) 0.0278(9) Uani 1 1 d . . . .
H17A H 0.4356 0.3561 0.3306 0.033 Uiso 1 1 calc R . . .
H17B H 0.4756 0.4365 0.3334 0.033 Uiso 1 1 calc R . . .
C19 C 0.3928(2) 0.5776(2) 0.3351(2) 0.0258(8) Uani 1 1 d . . . .
H19A H 0.3574 0.5861 0.2981 0.031 Uiso 1 1 calc R . . .
H19B H 0.4393 0.5574 0.3156 0.031 Uiso 1 1 calc R . . .
C21 C 0.1668(3) 0.5192(2) 0.6285(2) 0.0316(9) Uani 1 1 d . . . .
H21A H 0.1532 0.4862 0.6662 0.038 Uiso 1 1 calc R . . .
H21B H 0.1247 0.5536 0.6195 0.038 Uiso 1 1 calc R . . .
C22 C 0.2400(3) 0.5662(3) 0.6462(3) 0.0442(12) Uani 1 1 d . . . .
H22A H 0.2409 0.6124 0.6187 0.053 Uiso 1 1 calc R . . .
H22B H 0.2376 0.5817 0.6936 0.053 Uiso 1 1 calc R . . .
C24 C 0.2040(2) 0.2675(2) 0.5557(2) 0.0263(8) Uani 1 1 d . . . .
C27 C 0.4100(2) 0.6531(2) 0.3681(2) 0.0245(8) Uani 1 1 d . . . .
C28 C 0.4788(2) 0.6668(2) 0.4023(2) 0.0243(8) Uani 1 1 d . . . .
C29 C 0.4958(3) 0.7409(2) 0.4254(2) 0.0309(9) Uani 1 1 d . . . .
H29 H 0.5418 0.7501 0.4472 0.037 Uiso 1 1 calc R . . .
C30 C 0.4448(3) 0.8003(2) 0.4161(2) 0.0369(10) Uani 1 1 d . . . .
H30 H 0.4565 0.8492 0.4317 0.044 Uiso 1 1 calc R . . .
C31 C 0.3764(3) 0.7871(3) 0.3838(3) 0.0391(11) Uani 1 1 d . . . .
H31 H 0.3417 0.8268 0.3781 0.047 Uiso 1 1 calc R . . .
C32 C 0.3600(3) 0.7142(3) 0.3597(2) 0.0323(9) Uani 1 1 d . . . .
H32 H 0.3142 0.7059 0.3372 0.039 Uiso 1 1 calc R . . .
C33 C 0.5387(2) 0.6075(2) 0.41451(18) 0.0205(8) Uani 1 1 d . . . .
Cl3 Cl 0.39368(7) 0.51522(7) 0.79943(6) 0.0382(3) Uani 1 1 d . . . .
O38 O 0.4075(2) 0.5147(2) 0.87206(18) 0.0449(8) Uani 1 1 d . . . .
O41 O 0.3767(3) 0.4388(3) 0.7796(3) 0.0763(15) Uani 1 1 d . . . .
O42 O 0.4567(4) 0.5442(4) 0.7681(3) 0.106(2) Uani 1 1 d . . . .
O43 O 0.3286(3) 0.5636(3) 0.7878(3) 0.0789(16) Uani 1 1 d . . . .
O39 O 0.6437(2) 0.71449(18) 0.5527(2) 0.0465(9) Uani 1 1 d . . . .
H39 H 0.6800 0.7115 0.5164 0.070 Uiso 1 1 d R . . .
C40 C 0.6373(3) 0.7899(3) 0.5736(3) 0.0494(13) Uani 1 1 d . . . .
H40A H 0.6256 0.8217 0.5352 0.074 Uiso 1 1 calc GR . . .
H40B H 0.6844 0.8063 0.5934 0.074 Uiso 1 1 calc GR . . .
H40C H 0.5975 0.7941 0.6068 0.074 Uiso 1 1 calc GR . . .
O50B O 0.4293(10) 0.1143(10) 0.6787(8) 0.101(5) Uani 0.4 1 d . P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O20 Ni1 O18 92.56(11) . .
O20 Ni1 O34 97.20(11) . 5_666
O20 Ni1 O34 178.65(11) . .
O20 Ni1 O36 90.76(11) . .
O20 Ni1 N15 81.86(12) . .
O34 Ni1 O18 84.37(10) 5_666 .
O34 Ni1 O18 86.95(10) . .
O34 Ni1 O34 84.01(10) . 5_666
O34 Ni1 O36 89.96(10) . .
O34 Ni1 N15 96.83(12) . .
O36 Ni1 O18 168.73(11) . .
O36 Ni1 O34 84.53(11) . 5_666
N15 Ni1 O18 84.02(12) . .
N15 Ni1 O34 168.30(12) . 5_666
N15 Ni1 O36 107.13(12) . .
O20 Ni2 O23 91.81(12) . .
O20 Ni2 O26 90.21(11) . .
O20 Ni2 O35 89.61(11) . 5_666
O20 Ni2 O37 173.18(12) . .
O20 Ni2 N11 84.63(12) . .
O23 Ni2 O37 83.17(12) . .
O23 Ni2 N11 82.58(12) . .
O26 Ni2 O23 175.96(12) . .
O26 Ni2 O35 88.98(11) . 5_666
O26 Ni2 O37 95.09(12) . .
O26 Ni2 N11 94.13(12) . .
O35 Ni2 O23 94.53(12) 5_666 .
O35 Ni2 O37 86.20(12) 5_666 .
O35 Ni2 N11 173.45(12) 5_666 .
N11 Ni2 O37 99.23(13) . .
C17 O18 Ni1 105.7(2) . .
Ni1 O20 Ni2 127.34(14) . .
C13 O20 Ni1 115.5(2) . .
C13 O20 Ni2 112.9(2) . .
C22 O23 Ni2 109.4(3) . .
C24 O26 Ni2 134.7(3) . .
Ni1 O34 Ni1 95.99(10) . 5_666
C33 O34 Ni1 131.2(2) . .
C33 O34 Ni1 121.2(2) . 5_666
C33 O35 Ni2 136.9(3) . 5_666
C10 N11 Ni2 114.0(2) . .
C12 N11 Ni2 105.0(2) . .
C12 N11 C10 108.6(3) . .
C21 N11 Ni2 105.6(3) . .
C21 N11 C10 112.2(3) . .
C21 N11 C12 111.2(3) . .
C14 N15 Ni1 102.0(2) . .
C14 N15 C16 111.8(3) . .
C14 N15 C19 111.7(3) . .
C16 N15 Ni1 106.2(2) . .
C19 N15 Ni1 117.3(2) . .
C19 N15 C16 107.7(3) . .
C5 C4 C10 118.6(4) . .
C9 C4 C5 118.4(4) . .
C9 C4 C10 122.9(4) . .
C6 C5 C4 121.4(4) . .
C7 C6 C5 120.3(4) . .
C6 C7 C8 119.1(4) . .
C7 C8 C9 121.6(4) . .
C4 C9 C24 122.2(4) . .
C8 C9 C4 119.2(4) . .
C8 C9 C24 118.6(4) . .
N11 C10 C4 114.9(3) . .
N11 C12 C13 110.1(3) . .
O20 C13 C12 108.4(3) . .
O20 C13 C14 110.0(3) . .
C12 C13 C14 109.8(3) . .
N15 C14 C13 109.7(3) . .
N15 C16 C17 109.3(3) . .
O18 C17 C16 109.2(3) . .
N15 C19 C27 114.7(3) . .
N11 C21 C22 107.5(4) . .
O23 C22 C21 113.5(4) . .
O25 C24 O26 122.2(4) . .
O25 C24 C9 119.3(3) . .
O26 C24 C9 118.5(3) . .
C28 C27 C19 122.1(3) . .
C32 C27 C19 119.6(4) . .
C32 C27 C28 118.0(4) . .
C27 C28 C33 124.5(4) . .
C29 C28 C27 119.8(4) . .
C29 C28 C33 115.7(4) . .
C30 C29 C28 120.6(4) . .
C31 C30 C29 120.1(4) . .
C30 C31 C32 119.4(4) . .
C31 C32 C27 122.0(4) . .
O34 C33 C28 120.0(3) . .
O35 C33 O34 123.9(3) . .
O35 C33 C28 116.0(3) . .
O41 Cl3 O38 107.4(3) . .
O41 Cl3 O43 109.8(3) . .
O42 Cl3 O38 108.1(3) . .
O42 Cl3 O41 113.2(4) . .
O42 Cl3 O43 111.0(4) . .
O43 Cl3 O38 107.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O18 2.134(3) .
Ni1 O20 1.956(3) .
Ni1 O34 2.071(3) .
Ni1 O34 2.123(3) 5_666
Ni1 O36 2.113(3) .
Ni1 N15 2.079(3) .
Ni2 O20 1.957(3) .
Ni2 O23 2.089(3) .
Ni2 O26 2.048(3) .
Ni2 O35 2.069(3) 5_666
Ni2 O37 2.113(3) .
Ni2 N11 2.100(3) .
O1 C1 1.257(14) .
O18 C17 1.440(5) .
O20 C13 1.407(5) .
O23 C22 1.503(6) .
O25 C24 1.249(5) .
O26 C24 1.274(5) .
O34 Ni1 2.123(3) 5_666
O34 C33 1.290(5) .
O35 Ni2 2.069(3) 5_666
O35 C33 1.238(5) .
N11 C10 1.490(5) .
N11 C12 1.489(5) .
N11 C21 1.482(5) .
N15 C14 1.483(5) .
N15 C16 1.492(5) .
N15 C19 1.484(5) .
C4 C5 1.405(6) .
C4 C9 1.401(6) .
C4 C10 1.513(6) .
C5 C6 1.381(6) .
C6 C7 1.379(7) .
C7 C8 1.388(6) .
C8 C9 1.397(6) .
C9 C24 1.500(6) .
C12 C13 1.532(5) .
C13 C14 1.541(5) .
C16 C17 1.514(6) .
C19 C27 1.499(6) .
C21 C22 1.568(7) .
C27 C28 1.406(6) .
C27 C32 1.393(6) .
C28 C29 1.403(6) .
C28 C33 1.498(5) .
C29 C30 1.385(6) .
C30 C31 1.381(8) .
C31 C32 1.389(7) .
Cl3 O38 1.448(4) .
Cl3 O41 1.422(5) .
Cl3 O42 1.366(6) .
Cl3 O43 1.443(5) .
O39 C40 1.384(6) .
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
O1 H1 O35 0.96 2.22 2.937(8) 130.5 5_666
O18 H18 O39 0.97 1.63 2.568(4) 160.1 5_666
O23 H23 O43 0.97 2.34 3.108(6) 135.7 .
O36 H36A O18 0.96 1.93 2.769(4) 145.2 5_666
O36 H36B O23 0.96 1.89 2.797(4) 156.9 .
O37 H37A O1 0.96 1.74 2.648(7) 156.8 .
O37 H37B O41 0.96 1.94 2.818(6) 151.1 .
O39 H39 O26 0.96 1.71 2.653(4) 166.3 5_666
