#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205418.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_7205418
loop_
_publ_author_name
'Dey, Sandeep Kumar'
'Pramanik, Avijit'
'Das, Gopal'
_publ_section_title
;
 Anion specificity induced conformational changes in cresol-based
 tripodal podands controlled by weak interactions: structural and
 Hirshfeld surface analysis
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1664
_journal_paper_doi               10.1039/c0ce00518e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C27 H34 Cl N O7'
_chemical_formula_weight         520.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.2570(11)
_cell_angle_beta                 96.0490(10)
_cell_angle_gamma                116.2500(11)
_cell_formula_units_Z            4
_cell_length_a                   13.5714(2)
_cell_length_b                   14.9166(2)
_cell_length_c                   15.3649(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2755.44(8)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and onega 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28724
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADAS (Sheldrick, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       recetangular
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1214P)²+0.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                12127
_reflns_number_total             13120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00518E.TXT
_cod_data_source_block           m-CresolClO4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2755.43(8)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7205418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.70353(6) 0.51759(6) 0.11224(5) 0.0713(3) Uani 1 1 d . . .
Cl2 Cl 0.81358(8) 0.95228(7) 0.33107(6) 0.0908(3) Uani 1 1 d . . .
N1 N 0.1636(2) 0.28276(19) 0.52850(16) 0.0644(7) Uani 1 1 d . . .
N2 N 0.6977(2) 0.76243(18) 1.00086(16) 0.0643(7) Uani 1 1 d . . .
O4 O 0.85169(17) 0.95940(13) 1.00183(12) 0.0698(5) Uani 1 1 d . . .
O1 O 0.08586(17) 0.31383(16) 0.36630(13) 0.0738(6) Uani 1 1 d . . .
O2 O 0.14919(18) 0.45519(15) 0.56810(13) 0.0779(6) Uani 1 1 d . . .
O3 O 0.35008(16) 0.41196(15) 0.46757(13) 0.0704(5) Uani 1 1 d . . .
O5 O 0.55860(18) 0.84630(15) 0.98951(15) 0.0805(6) Uani 1 1 d . . .
O6 O 0.68564(18) 0.78687(17) 0.82278(14) 0.0792(6) Uani 1 1 d . . .
O7 O 0.6823(2) 0.43893(17) 0.16473(16) 0.1001(8) Uani 1 1 d . . .
O10 O 0.7344(3) 0.60924(19) 0.1672(2) 0.1262(10) Uani 1 1 d . . .
O9 O 0.6080(2) 0.4980(2) 0.0548(2) 0.1460(14) Uani 1 1 d . . .
O12 O 0.7504(5) 0.8662(3) 0.2818(2) 0.216(2) Uani 1 1 d . . .
O14 O 0.8659(3) 1.03246(18) 0.28274(16) 0.1275(11) Uani 1 1 d . . .
O11 O 0.8835(3) 0.9521(3) 0.4018(2) 0.1795(18) Uani 1 1 d . . .
O13 O 0.7339(5) 0.9647(5) 0.3781(4) 0.253(3) Uani 1 1 d . . .
O8 O 0.7906(4) 0.5334(4) 0.0676(3) 0.2005(19) Uani 1 1 d . . .
C3 C 0.0540(3) 0.3660(2) 0.30708(19) 0.0654(8) Uani 1 1 d . . .
C4 C 0.1362(3) 0.4307(2) 0.26379(19) 0.0692(8) Uani 1 1 d . . .
H4 H 0.2081 0.4380 0.2762 0.083 Uiso 1 1 calc R . .
C5 C 0.1126(3) 0.4853(2) 0.2017(2) 0.0792(9) Uani 1 1 d . . .
C8 C -0.0540(3) 0.3539(3) 0.2913(2) 0.0766(9) Uani 1 1 d . . .
H8 H -0.1093 0.3105 0.3209 0.092 Uiso 1 1 calc R . .
C2 C 0.0068(3) 0.2459(2) 0.4144(2) 0.0735(8) Uani 1 1 d . . .
H2A H -0.0551 0.1940 0.3747 0.088 Uiso 1 1 calc R . .
H2B H -0.0213 0.2812 0.4518 0.088 Uiso 1 1 calc R . .
C6 C 0.0042(3) 0.4729(3) 0.1852(2) 0.0830(10) Uani 1 1 d . . .
H6 H -0.0138 0.5084 0.1438 0.100 Uiso 1 1 calc R . .
C1 C 0.0674(3) 0.2012(2) 0.4687(2) 0.0750(9) Uani 1 1 d . . .
H1A H 0.0940 0.1653 0.4305 0.090 Uiso 1 1 calc R . .
H1B H 0.0175 0.1536 0.5035 0.090 Uiso 1 1 calc R . .
C9 C 0.2037(4) 0.5554(3) 0.1530(3) 0.1167(14) Uani 1 1 d . . .
H9A H 0.2706 0.5494 0.1695 0.175 Uiso 1 1 calc R . .
H9B H 0.2172 0.6236 0.1681 0.175 Uiso 1 1 calc R . .
H9C H 0.1808 0.5373 0.0906 0.175 Uiso 1 1 calc R . .
C12 C 0.1983(2) 0.5568(2) 0.5621(2) 0.0648(7) Uani 1 1 d . . .
C13 C 0.1608(3) 0.5848(2) 0.4857(2) 0.0685(8) Uani 1 1 d . . .
H13 H 0.1065 0.5357 0.4436 0.082 Uiso 1 1 calc R . .
C11 C 0.1908(3) 0.4180(2) 0.6399(2) 0.0787(9) Uani 1 1 d . . .
H11A H 0.1712 0.4358 0.6950 0.094 Uiso 1 1 calc R . .
H11B H 0.2709 0.4450 0.6455 0.094 Uiso 1 1 calc R . .
C14 C 0.2033(3) 0.6846(3) 0.4717(2) 0.0789(9) Uani 1 1 d . . .
C10 C 0.1353(3) 0.3062(2) 0.6159(2) 0.0796(9) Uani 1 1 d . . .
H10A H 0.0555 0.2802 0.6125 0.096 Uiso 1 1 calc R . .
H10B H 0.1604 0.2746 0.6606 0.096 Uiso 1 1 calc R . .
C17 C 0.2793(3) 0.6281(2) 0.6258(2) 0.0732(8) Uani 1 1 d . . .
H17 H 0.3061 0.6095 0.6763 0.088 Uiso 1 1 calc R . .
C16 C 0.3184(3) 0.7273(3) 0.6117(3) 0.0966(11) Uani 1 1 d . . .
H16 H 0.3711 0.7769 0.6543 0.116 Uiso 1 1 calc R . .
C18 C 0.1657(4) 0.7130(3) 0.3863(3) 0.1088(13) Uani 1 1 d . . .
H18A H 0.0970 0.6584 0.3584 0.163 Uiso 1 1 calc R . .
H18B H 0.2211 0.7268 0.3481 0.163 Uiso 1 1 calc R . .
H18C H 0.1552 0.7718 0.3981 0.163 Uiso 1 1 calc R . .
C15 C 0.2818(3) 0.7551(3) 0.5363(3) 0.0968(12) Uani 1 1 d . . .
H15 H 0.3107 0.8229 0.5286 0.116 Uiso 1 1 calc R . .
C21 C 0.4000(2) 0.4689(3) 0.4037(2) 0.0696(8) Uani 1 1 d . . .
C22 C 0.4074(2) 0.5641(3) 0.4094(2) 0.0745(9) Uani 1 1 d . . .
H22 H 0.3782 0.5841 0.4545 0.089 Uiso 1 1 calc R . .
C20 C 0.3276(3) 0.3088(2) 0.4616(2) 0.0794(9) Uani 1 1 d . . .
H20A H 0.3961 0.3026 0.4668 0.095 Uiso 1 1 calc R . .
H20B H 0.2826 0.2730 0.4058 0.095 Uiso 1 1 calc R . .
C19 C 0.2661(3) 0.2688(2) 0.5366(2) 0.0779(9) Uani 1 1 d . . .
H19A H 0.2465 0.1978 0.5363 0.093 Uiso 1 1 calc R . .
H19B H 0.3129 0.3039 0.5919 0.093 Uiso 1 1 calc R . .
C26 C 0.4415(3) 0.4351(3) 0.3372(2) 0.0963(12) Uani 1 1 d . . .
H26 H 0.4367 0.3708 0.3333 0.116 Uiso 1 1 calc R . .
C23 C 0.4567(3) 0.6305(3) 0.3504(3) 0.0976(13) Uani 1 1 d . . .
C24 C 0.4981(3) 0.5956(5) 0.2832(3) 0.126(2) Uani 1 1 d . . .
H24 H 0.5318 0.6380 0.2418 0.151 Uiso 1 1 calc R . .
C25 C 0.4900(3) 0.5009(5) 0.2774(3) 0.1232(18) Uani 1 1 d . . .
H25 H 0.5180 0.4802 0.2318 0.148 Uiso 1 1 calc R . .
C27 C 0.4668(4) 0.7353(4) 0.3579(4) 0.146(2) Uani 1 1 d . . .
H27A H 0.4046 0.7357 0.3222 0.218 Uiso 1 1 calc R . .
H27B H 0.5343 0.7803 0.3380 0.218 Uiso 1 1 calc R . .
H27C H 0.4681 0.7568 0.4183 0.218 Uiso 1 1 calc R . .
C7 C -0.0759(3) 0.4092(3) 0.2294(2) 0.0854(10) Uani 1 1 d . . .
H7 H -0.1475 0.4028 0.2176 0.102 Uiso 1 1 calc R . .
C39 C 0.5078(3) 0.8845(2) 0.9302(2) 0.0724(8) Uani 1 1 d . . .
C40 C 0.5733(3) 0.9820(3) 0.9149(2) 0.0789(9) Uani 1 1 d . . .
H40 H 0.6464 1.0156 0.9429 0.095 Uiso 1 1 calc R . .
C38 C 0.5089(3) 0.7407(2) 0.9937(3) 0.0831(10) Uani 1 1 d . . .
H38A H 0.4887 0.7041 0.9352 0.100 Uiso 1 1 calc R . .
H38B H 0.4431 0.7194 1.0224 0.100 Uiso 1 1 calc R . .
C37 C 0.5974(3) 0.7242(2) 1.0470(2) 0.0791(9) Uani 1 1 d . . .
H37A H 0.6157 0.7601 1.1056 0.095 Uiso 1 1 calc R . .
H37B H 0.5714 0.6531 1.0523 0.095 Uiso 1 1 calc R . .
C44 C 0.3995(3) 0.8327(3) 0.8903(3) 0.0971(11) Uani 1 1 d . . .
H44 H 0.3547 0.7669 0.9003 0.116 Uiso 1 1 calc R . .
C41 C 0.5328(4) 1.0300(3) 0.8593(3) 0.0976(12) Uani 1 1 d . . .
C42 C 0.4239(5) 0.9783(5) 0.8194(3) 0.1179(16) Uani 1 1 d . . .
H42 H 0.3943 1.0097 0.7816 0.142 Uiso 1 1 calc R . .
C43 C 0.3598(4) 0.8833(4) 0.8342(3) 0.1167(15) Uani 1 1 d . . .
H43 H 0.2868 0.8504 0.8062 0.140 Uiso 1 1 calc R . .
C45 C 0.6055(5) 1.1360(4) 0.8424(4) 0.152(2) Uani 1 1 d . . .
H45A H 0.5623 1.1724 0.8370 0.227 Uiso 1 1 calc R . .
H45B H 0.6358 1.1349 0.7889 0.227 Uiso 1 1 calc R . .
H45C H 0.6649 1.1686 0.8907 0.227 Uiso 1 1 calc R . .
C31 C 0.8959(2) 1.0944(2) 0.91861(19) 0.0627(7) Uani 1 1 d . . .
H31 H 0.8760 1.0479 0.8691 0.075 Uiso 1 1 calc R . .
C29 C 0.8389(3) 0.9200(2) 1.08472(19) 0.0714(8) Uani 1 1 d . . .
H29A H 0.7820 0.9297 1.1112 0.086 Uiso 1 1 calc R . .
H29B H 0.9081 0.9526 1.1250 0.086 Uiso 1 1 calc R . .
C30 C 0.8877(2) 1.0616(2) 1.00075(19) 0.0581(7) Uani 1 1 d . . .
C32 C 0.9332(2) 1.1953(2) 0.9082(2) 0.0685(8) Uani 1 1 d . . .
C28 C 0.8058(3) 0.8107(2) 1.0639(2) 0.0749(9) Uani 1 1 d . . .
H28A H 0.7964 0.7785 1.1177 0.090 Uiso 1 1 calc R . .
H28B H 0.8633 0.8021 1.0374 0.090 Uiso 1 1 calc R . .
C35 C 0.9151(3) 1.1282(2) 1.0754(2) 0.0688(8) Uani 1 1 d . . .
H35 H 0.9085 1.1062 1.1309 0.083 Uiso 1 1 calc R . .
C33 C 0.9627(3) 1.2625(2) 0.9832(2) 0.0803(9) Uani 1 1 d . . .
H33 H 0.9893 1.3309 0.9783 0.096 Uiso 1 1 calc R . .
C34 C 0.9530(3) 1.2293(2) 1.0648(2) 0.0837(10) Uani 1 1 d . . .
H34 H 0.9724 1.2758 1.1142 0.100 Uiso 1 1 calc R . .
C36 C 0.9449(4) 1.2293(3) 0.8180(2) 0.1031(12) Uani 1 1 d . . .
H36A H 0.8792 1.2343 0.7946 0.155 Uiso 1 1 calc R . .
H36B H 0.9546 1.1815 0.7798 0.155 Uiso 1 1 calc R . .
H36C H 1.0082 1.2939 0.8218 0.155 Uiso 1 1 calc R . .
C48 C 0.7236(3) 0.8527(2) 0.7600(2) 0.0732(9) Uani 1 1 d . . .
C46 C 0.6956(3) 0.6875(3) 0.9307(2) 0.0865(10) Uani 1 1 d . . .
H46A H 0.7330 0.6502 0.9551 0.104 Uiso 1 1 calc R . .
H46B H 0.6194 0.6401 0.9078 0.104 Uiso 1 1 calc R . .
C49 C 0.6477(3) 0.8808(3) 0.7202(2) 0.0826(9) Uani 1 1 d . . .
H49 H 0.5774 0.8557 0.7370 0.099 Uiso 1 1 calc R . .
C47 C 0.7526(3) 0.7422(3) 0.8587(2) 0.0919(11) Uani 1 1 d . . .
H47A H 0.8270 0.7935 0.8817 0.110 Uiso 1 1 calc R . .
H47B H 0.7573 0.6962 0.8141 0.110 Uiso 1 1 calc R . .
C53 C 0.8275(3) 0.8882(3) 0.7368(3) 0.0901(10) Uani 1 1 d . . .
H53 H 0.8793 0.8696 0.7636 0.108 Uiso 1 1 calc R . .
C50 C 0.6732(4) 0.9452(3) 0.6559(3) 0.0968(11) Uani 1 1 d . . .
C52 C 0.8535(4) 0.9530(3) 0.6719(3) 0.1122(15) Uani 1 1 d . . .
H52 H 0.9241 0.9785 0.6555 0.135 Uiso 1 1 calc R . .
C51 C 0.7781(5) 0.9800(3) 0.6317(3) 0.1170(16) Uani 1 1 d . . .
H51 H 0.7972 1.0222 0.5876 0.140 Uiso 1 1 calc R . .
C54 C 0.5887(5) 0.9748(4) 0.6106(4) 0.159(2) Uani 1 1 d . . .
H54A H 0.5621 0.9402 0.5520 0.239 Uiso 1 1 calc R . .
H54B H 0.6230 1.0462 0.6078 0.239 Uiso 1 1 calc R . .
H54C H 0.5275 0.9569 0.6434 0.239 Uiso 1 1 calc R . .
H1N H 0.176(2) 0.3300(19) 0.5028(17) 0.049(8) Uiso 1 1 d . . .
H2N H 0.697(2) 0.8105(19) 0.9751(16) 0.049(7) Uiso 1 1 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cl1 O9 111.3(3) . . ?
O8 Cl1 O7 111.6(2) . . ?
O9 Cl1 O7 109.97(16) . . ?
O8 Cl1 O10 106.4(3) . . ?
O9 Cl1 O10 108.0(2) . . ?
O7 Cl1 O10 109.48(15) . . ?
O12 Cl2 O11 117.9(3) . . ?
O12 Cl2 O14 113.69(19) . . ?
O11 Cl2 O14 112.2(2) . . ?
O12 Cl2 O13 101.1(4) . . ?
O11 Cl2 O13 98.2(3) . . ?
O14 Cl2 O13 112.0(3) . . ?
C19 N1 C1 113.8(2) . . ?
C19 N1 C10 112.9(2) . . ?
C1 N1 C10 113.7(3) . . ?
C46 N2 C37 113.9(2) . . ?
C46 N2 C28 112.9(3) . . ?
C37 N2 C28 113.0(2) . . ?
C30 O4 C29 118.3(2) . . ?
C3 O1 C2 119.8(2) . . ?
C12 O2 C11 118.8(2) . . ?
C21 O3 C20 119.3(3) . . ?
C39 O5 C38 118.8(2) . . ?
C48 O6 C47 119.2(3) . . ?
C4 C3 O1 115.8(3) . . ?
C4 C3 C8 121.6(3) . . ?
O1 C3 C8 122.6(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C9 120.1(3) . . ?
C6 C5 C9 121.8(3) . . ?
C7 C8 C3 117.1(3) . . ?
O1 C2 C1 105.6(3) . . ?
C7 C6 C5 120.6(3) . . ?
C2 C1 N1 109.7(2) . . ?
O2 C12 C17 124.2(3) . . ?
O2 C12 C13 114.8(3) . . ?
C17 C12 C13 121.0(3) . . ?
C14 C13 C12 120.6(3) . . ?
O2 C11 C10 104.1(2) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C18 122.3(3) . . ?
C13 C14 C18 119.7(3) . . ?
C11 C10 N1 109.0(3) . . ?
C16 C17 C12 117.5(3) . . ?
C15 C16 C17 121.6(3) . . ?
C16 C15 C14 121.4(3) . . ?
O3 C21 C22 115.3(3) . . ?
O3 C21 C26 123.5(3) . . ?
C22 C21 C26 121.2(3) . . ?
C21 C22 C23 122.0(4) . . ?
O3 C20 C19 104.9(3) . . ?
N1 C19 C20 109.5(2) . . ?
C25 C26 C21 117.1(4) . . ?
C22 C23 C24 116.4(4) . . ?
C22 C23 C27 121.9(4) . . ?
C24 C23 C27 121.7(4) . . ?
C25 C24 C23 121.5(4) . . ?
C24 C25 C26 121.8(5) . . ?
C6 C7 C8 122.2(3) . . ?
C44 C39 C40 121.1(3) . . ?
C44 C39 O5 124.0(3) . . ?
C40 C39 O5 114.8(3) . . ?
C41 C40 C39 121.1(4) . . ?
O5 C38 C37 104.0(2) . . ?
N2 C37 C38 108.1(3) . . ?
C39 C44 C43 116.8(4) . . ?
C40 C41 C42 118.0(4) . . ?
C40 C41 C45 120.5(4) . . ?
C42 C41 C45 121.5(4) . . ?
C43 C42 C41 121.0(4) . . ?
C42 C43 C44 122.0(4) . . ?
C30 C31 C32 121.4(3) . . ?
O4 C29 C28 105.0(2) . . ?
C35 C30 C31 120.9(3) . . ?
C35 C30 O4 123.7(2) . . ?
C31 C30 O4 115.4(3) . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 C36 122.0(3) . . ?
C31 C32 C36 120.2(3) . . ?
C29 C28 N2 109.2(2) . . ?
C30 C35 C34 117.6(3) . . ?
C34 C33 C32 120.7(3) . . ?
C33 C34 C35 121.7(3) . . ?
C53 C48 C49 120.5(3) . . ?
C53 C48 O6 124.3(3) . . ?
C49 C48 O6 115.1(3) . . ?
C47 C46 N2 108.7(3) . . ?
C48 C49 C50 121.7(4) . . ?
O6 C47 C46 105.2(3) . . ?
C48 C53 C52 118.0(4) . . ?
C49 C50 C51 117.6(4) . . ?
C49 C50 C54 121.8(4) . . ?
C51 C50 C54 120.6(4) . . ?
C51 C52 C53 121.5(4) . . ?
C52 C51 C50 120.7(4) . . ?
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
Cl1 O8 1.365(4) . ?
Cl1 O9 1.393(2) . ?
Cl1 O7 1.403(2) . ?
Cl1 O10 1.430(3) . ?
Cl2 O12 1.318(3) . ?
Cl2 O11 1.366(3) . ?
Cl2 O14 1.395(2) . ?
Cl2 O13 1.433(5) . ?
N1 C19 1.490(4) . ?
N1 C1 1.498(4) . ?
N1 C10 1.499(4) . ?
N2 C46 1.497(4) . ?
N2 C37 1.498(4) . ?
N2 C28 1.515(3) . ?
O4 C30 1.382(3) . ?
O4 C29 1.428(3) . ?
O1 C3 1.384(3) . ?
O1 C2 1.419(4) . ?
O2 C12 1.373(3) . ?
O2 C11 1.435(3) . ?
O3 C21 1.367(4) . ?
O3 C20 1.425(3) . ?
O5 C39 1.380(3) . ?
O5 C38 1.422(3) . ?
O6 C48 1.387(4) . ?
O6 C47 1.430(4) . ?
C3 C4 1.378(4) . ?
C3 C8 1.388(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.392(5) . ?
C5 C9 1.525(5) . ?
C8 C7 1.386(4) . ?
C2 C1 1.491(4) . ?
C6 C7 1.363(5) . ?
C12 C17 1.385(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.378(4) . ?
C11 C10 1.498(4) . ?
C14 C15 1.376(5) . ?
C14 C18 1.508(4) . ?
C17 C16 1.374(4) . ?
C16 C15 1.368(5) . ?
C21 C22 1.375(4) . ?
C21 C26 1.389(5) . ?
C22 C23 1.377(4) . ?
C20 C19 1.490(5) . ?
C26 C25 1.380(6) . ?
C23 C24 1.405(7) . ?
C23 C27 1.504(6) . ?
C24 C25 1.364(7) . ?
C39 C44 1.372(5) . ?
C39 C40 1.379(4) . ?
C40 C41 1.366(5) . ?
C38 C37 1.500(4) . ?
C44 C43 1.392(5) . ?
C41 C42 1.379(6) . ?
C41 C45 1.504(6) . ?
C42 C43 1.343(6) . ?
C31 C30 1.377(4) . ?
C31 C32 1.384(4) . ?
C29 C28 1.492(4) . ?
C30 C35 1.376(4) . ?
C32 C33 1.382(4) . ?
C32 C36 1.503(4) . ?
C35 C34 1.388(4) . ?
C33 C34 1.371(4) . ?
C48 C53 1.365(5) . ?
C48 C49 1.373(4) . ?
C46 C47 1.487(5) . ?
C49 C50 1.381(5) . ?
C53 C52 1.392(6) . ?
C50 C51 1.383(6) . ?
C50 C54 1.520(6) . ?
C52 C51 1.360(6) . ?
