#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150678.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_7150678
loop_
_publ_author_name
'Willans, Charlotte E.'
'Anderson, Kirsty M.'
'Potts, Lydia C.'
'Steed, Jonathan W.'
_publ_section_title
;
 Allosteric effects in a tetrapodal imidazolium-derived calix[4]arene
 anion receptor
;
_journal_issue                   13
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2756
_journal_page_last               2760
_journal_paper_doi               10.1039/b904148f
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C60 H76 N8, 2(C2 H3 N), 7(H2 O), 4(Br)'
_chemical_formula_sum            'C64 H92 Br4 N10 O7'
_chemical_formula_weight         1433.12
_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                117.9510(10)
_cell_angle_beta                 97.0620(10)
_cell_angle_gamma                99.8510(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7428(4)
_cell_length_b                   17.2842(6)
_cell_length_c                   18.1320(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3379.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 6k'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36796
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.852221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         18180
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.8189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                13552
_reflns_number_total             18180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904148f.txt
_cod_data_source_block           c:\rawdat~1\charlo~1\08srv453\work\sad
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3379.69(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150678
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
Br1 Br 1.97430(2) 1.706955(17) 0.064373(16) 0.02899(6) Uani 1 1 d . . .
Br2 Br 1.17638(2) 1.065758(17) -0.377328(15) 0.02928(7) Uani 1 1 d . . .
Br3 Br 1.22108(2) 1.096625(16) 0.205666(16) 0.02645(6) Uani 1 1 d . . .
Br4 Br 1.79050(2) 1.294643(16) 0.441665(15) 0.02505(6) Uani 1 1 d . . .
O1W O 1.2612(6) 1.0850(6) 0.3882(5) 0.044(2) Uani 0.63(4) 1 d PD A 1
O2W O 1.3915(3) 1.0164(2) 0.4725(2) 0.0602(13) Uani 0.668(6) 1 d P B 1
O3W O 1.5626(2) 1.15600(19) 0.60712(16) 0.0489(6) Uani 1 1 d D . .
O4W O 1.1986(2) 0.86580(17) 0.09244(16) 0.0564(6) Uani 1 1 d . . .
O5W O 1.77391(18) 1.07946(13) 0.30780(13) 0.0357(5) Uani 1 1 d D . .
O7W O 1.0786(4) 1.0849(8) 0.4545(5) 0.044(2) Uani 0.61(2) 1 d PD C 1
O9W O 1.6599(2) 1.30424(18) 0.59012(15) 0.0534(6) Uani 1 1 d D . .
O1W' O 1.250(3) 1.122(4) 0.4003(18) 0.135(11) Uani 0.37(4) 1 d P A 2
O2W' O 1.3486(6) 1.1535(9) 0.5543(6) 0.103(5) Uani 0.332(6) 1 d P B 2
O7W' O 1.0766(6) 1.0256(16) 0.4227(9) 0.056(5) Uani 0.39(2) 1 d PD C 2
N1 N 1.09008(16) 1.30809(13) 0.36191(13) 0.0229(4) Uani 1 1 d . . .
N2 N 1.22570(15) 1.41096(12) 0.37647(11) 0.0174(4) Uani 1 1 d . . .
N3 N 1.92250(15) 0.95731(12) 0.14122(12) 0.0169(4) Uani 1 1 d . . .
N4 N 1.83430(15) 1.00080(12) 0.06485(12) 0.0170(4) Uani 1 1 d . . .
N5 N 2.12908(19) 1.82854(14) 0.32652(14) 0.0302(5) Uani 1 1 d . . .
N6 N 1.99426(17) 1.76737(12) 0.35954(12) 0.0243(4) Uani 1 1 d . . .
N7 N 1.49987(17) 0.98259(13) -0.31619(14) 0.0251(4) Uani 1 1 d . . .
N8 N 1.48996(16) 1.12030(12) -0.24331(12) 0.0181(4) Uani 1 1 d . . .
N1S N 1.8364(2) 1.37683(17) 0.73838(17) 0.0399(6) Uani 1 1 d . . .
N4S N 1.2738(8) 1.3578(10) 0.5294(9) 0.059(2) Uani 0.619(12) 1 d P D 1
N4S' N 1.295(3) 1.386(2) 0.5346(19) 0.122(11) Uani 0.381(12) 1 d P D 2
C1 C 1.36940(18) 1.39058(14) 0.29332(14) 0.0168(4) Uani 1 1 d . . .
C2 C 1.44017(18) 1.34058(15) 0.30407(14) 0.0176(4) Uani 1 1 d . . .
C3 C 1.47536(17) 1.28107(14) 0.23248(14) 0.0157(4) Uani 1 1 d . . .
C4 C 1.43689(17) 1.27097(14) 0.15186(13) 0.0147(4) Uani 1 1 d . . .
C5 C 1.36908(17) 1.32333(14) 0.14181(14) 0.0149(4) Uani 1 1 d . . .
C6 C 1.33136(18) 1.38034(14) 0.21237(15) 0.0179(4) Uani 1 1 d . . .
C7 C 1.2474(2) 1.42887(17) 0.20115(16) 0.0253(5) Uani 1 1 d . . .
H7A H 1.2847 1.4848 0.2035 0.038 Uiso 1 1 calc R . .
H7B H 1.2081 1.4438 0.2472 0.038 Uiso 1 1 calc R . .
H7C H 1.1953 1.3893 0.1455 0.038 Uiso 1 1 calc R . .
C8 C 1.4720(2) 1.34528(19) 0.38966(15) 0.0291(6) Uani 1 1 d . . .
H8A H 1.4305 1.3809 0.4289 0.044 Uiso 1 1 calc R . .
H8B H 1.5506 1.3741 0.4142 0.044 Uiso 1 1 calc R . .
H8C H 1.4556 1.2838 0.3812 0.044 Uiso 1 1 calc R . .
C9 C 1.46157(19) 1.19808(14) 0.07325(14) 0.0185(4) Uani 1 1 d . . .
H9A H 1.5305 1.2228 0.0638 0.028 Uiso 1 1 calc R . .
H9B H 1.4021 1.1771 0.0231 0.028 Uiso 1 1 calc R . .
H9C H 1.4682 1.1470 0.0818 0.028 Uiso 1 1 calc R . .
C10 C 1.33146(17) 1.31497(15) 0.05459(14) 0.0173(4) Uani 1 1 d . . .
H10A H 1.2926 1.3624 0.0631 0.021 Uiso 1 1 calc R . .
H10B H 1.2772 1.2555 0.0175 0.021 Uiso 1 1 calc R . .
C11 C 1.41839(17) 1.32265(14) 0.00543(13) 0.0145(4) Uani 1 1 d . . .
C12 C 1.50877(17) 1.39971(14) 0.04437(13) 0.0141(4) Uani 1 1 d . . .
C13 C 1.58854(17) 1.40790(14) -0.00006(13) 0.0146(4) Uani 1 1 d . . .
C14 C 1.57326(17) 1.34301(14) -0.08771(13) 0.0154(4) Uani 1 1 d . . .
C15 C 1.47995(18) 1.26931(14) -0.12753(13) 0.0152(4) Uani 1 1 d . . .
C16 C 1.40482(17) 1.25662(14) -0.08132(13) 0.0151(4) Uani 1 1 d . . .
C17 C 1.51722(18) 1.47578(14) 0.13410(14) 0.0183(4) Uani 1 1 d . . .
H17A H 1.5643 1.4681 0.1759 0.027 Uiso 1 1 calc R . .
H17B H 1.4441 1.4743 0.1458 0.027 Uiso 1 1 calc R . .
H17C H 1.5487 1.5342 0.1387 0.027 Uiso 1 1 calc R . .
C18 C 1.30757(19) 1.17379(15) -0.12565(15) 0.0212(5) Uani 1 1 d . . .
H18A H 1.3070 1.1410 -0.0938 0.032 Uiso 1 1 calc R . .
H18B H 1.3132 1.1339 -0.1843 0.032 Uiso 1 1 calc R . .
H18C H 1.2397 1.1929 -0.1275 0.032 Uiso 1 1 calc R . .
C19 C 1.65613(19) 1.35334(16) -0.13758(15) 0.0224(5) Uani 1 1 d . . .
H19A H 1.6355 1.3006 -0.1957 0.034 Uiso 1 1 calc R . .
H19B H 1.7288 1.3576 -0.1085 0.034 Uiso 1 1 calc R . .
H19C H 1.6578 1.4085 -0.1409 0.034 Uiso 1 1 calc R . .
C20 C 1.68778(17) 1.49012(14) 0.04462(14) 0.0162(4) Uani 1 1 d . . .
H20A H 1.6616 1.5443 0.0549 0.019 Uiso 1 1 calc R . .
H20B H 1.7362 1.4821 0.0043 0.019 Uiso 1 1 calc R . .
C21 C 1.75728(17) 1.51055(14) 0.12962(14) 0.0148(4) Uani 1 1 d . . .
C22 C 1.79654(17) 1.44258(14) 0.13731(13) 0.0145(4) Uani 1 1 d . . .
C23 C 1.86174(17) 1.46279(14) 0.21593(14) 0.0144(4) Uani 1 1 d . . .
C24 C 1.89215(18) 1.55149(14) 0.28564(14) 0.0163(4) Uani 1 1 d . . .
C25 C 1.85444(18) 1.61953(14) 0.27696(14) 0.0160(4) Uani 1 1 d . . .
C26 C 1.78831(17) 1.60001(14) 0.19944(14) 0.0156(4) Uani 1 1 d . . .
C27 C 1.7549(2) 1.67412(14) 0.18795(15) 0.0212(5) Uani 1 1 d . . .
H27A H 1.7920 1.7332 0.2387 0.032 Uiso 1 1 calc R . .
H27B H 1.6754 1.6648 0.1807 0.032 Uiso 1 1 calc R . .
H27C H 1.7755 1.6724 0.1370 0.032 Uiso 1 1 calc R . .
C28 C 1.77606(19) 1.34971(14) 0.05937(14) 0.0185(4) Uani 1 1 d . . .
H28A H 1.8389 1.3249 0.0630 0.028 Uiso 1 1 calc R . .
H28B H 1.7661 1.3546 0.0074 0.028 Uiso 1 1 calc R . .
H28C H 1.7100 1.3094 0.0571 0.028 Uiso 1 1 calc R . .
C29 C 1.9682(2) 1.57691(16) 0.36908(15) 0.0265(5) Uani 1 1 d . . .
H29A H 2.0123 1.6397 0.3955 0.040 Uiso 1 1 calc R . .
H29B H 2.0166 1.5363 0.3576 0.040 Uiso 1 1 calc R . .
H29C H 1.9248 1.5712 0.4082 0.040 Uiso 1 1 calc R . .
C30 C 1.90460(18) 1.38872(14) 0.22313(15) 0.0176(4) Uani 1 1 d . . .
H30A H 1.9587 1.3734 0.1873 0.021 Uiso 1 1 calc R . .
H30B H 1.9444 1.4145 0.2834 0.021 Uiso 1 1 calc R . .
C31 C 1.82139(18) 1.30092(14) 0.19756(14) 0.0161(4) Uani 1 1 d . . .
C32 C 1.83934(18) 1.21783(14) 0.14059(14) 0.0174(4) Uani 1 1 d . . .
C33 C 1.75907(18) 1.13684(14) 0.11207(14) 0.0174(4) Uani 1 1 d . . .
C34 C 1.66658(18) 1.13731(14) 0.14681(14) 0.0168(4) Uani 1 1 d . . .
C35 C 1.64923(17) 1.22087(14) 0.20503(13) 0.0145(4) Uani 1 1 d . . .
C36 C 1.72739(17) 1.30230(14) 0.23095(13) 0.0150(4) Uani 1 1 d . . .
C37 C 1.71350(19) 1.39051(14) 0.29919(14) 0.0184(4) Uani 1 1 d . . .
H37A H 1.6704 1.4162 0.2722 0.028 Uiso 1 1 calc R . .
H37B H 1.7856 1.4331 0.3312 0.028 Uiso 1 1 calc R . .
H37C H 1.6755 1.3796 0.3386 0.028 Uiso 1 1 calc R . .
C38 C 1.54811(18) 1.22357(14) 0.24240(14) 0.0158(4) Uani 1 1 d . . .
H38A H 1.5024 1.1605 0.2156 0.019 Uiso 1 1 calc R . .
H38B H 1.5728 1.2457 0.3045 0.019 Uiso 1 1 calc R . .
C39 C 1.5898(2) 1.04838(15) 0.12551(16) 0.0218(5) Uani 1 1 d . . .
H39A H 1.5782 1.0504 0.1788 0.033 Uiso 1 1 calc R . .
H39B H 1.6222 0.9983 0.0943 0.033 Uiso 1 1 calc R . .
H39C H 1.5195 1.0390 0.0897 0.033 Uiso 1 1 calc R . .
C40 C 1.9463(2) 1.21474(16) 0.11199(17) 0.0240(5) Uani 1 1 d . . .
H40A H 1.9470 1.2358 0.0704 0.036 Uiso 1 1 calc R . .
H40B H 1.9534 1.1523 0.0853 0.036 Uiso 1 1 calc R . .
H40C H 2.0077 1.2541 0.1619 0.036 Uiso 1 1 calc R . .
C41 C 1.0200(2) 1.21863(18) 0.3361(2) 0.0406(7) Uani 1 1 d . . .
H41A H 1.0437 1.1714 0.2901 0.061 Uiso 1 1 calc R . .
H41B H 0.9438 1.2156 0.3154 0.061 Uiso 1 1 calc R . .
H41C H 1.0257 1.2091 0.3855 0.061 Uiso 1 1 calc R . .
C42 C 1.18381(19) 1.32194(15) 0.34001(15) 0.0214(5) Uani 1 1 d . . .
H42 H 1.2157 1.2762 0.3044 0.026 Uiso 1 1 calc R . .
C43 C 1.0711(2) 1.39018(16) 0.41476(14) 0.0223(5) Uani 1 1 d . . .
H43 H 1.0097 1.3995 0.4396 0.027 Uiso 1 1 calc R . .
C44 C 1.15682(19) 1.45510(16) 0.42456(14) 0.0204(5) Uani 1 1 d . . .
H44 H 1.1676 1.5189 0.4581 0.025 Uiso 1 1 calc R . .
C45 C 1.33111(19) 1.45523(15) 0.36945(15) 0.0208(5) Uani 1 1 d . . .
H45A H 1.3873 1.4779 0.4228 0.025 Uiso 1 1 calc R . .
H45B H 1.3227 1.5080 0.3634 0.025 Uiso 1 1 calc R . .
C46 C 1.9730(2) 0.95263(16) 0.21570(15) 0.0229(5) Uani 1 1 d . . .
H46A H 2.0505 0.9861 0.2355 0.034 Uiso 1 1 calc R . .
H46B H 1.9670 0.8891 0.1994 0.034 Uiso 1 1 calc R . .
H46C H 1.9354 0.9796 0.2620 0.034 Uiso 1 1 calc R . .
C47 C 1.86419(18) 1.01498(14) 0.14362(14) 0.0176(4) Uani 1 1 d . . .
H47 H 1.8469 1.0589 0.1934 0.021 Uiso 1 1 calc R . .
C48 C 1.9294(2) 0.90434(16) 0.05825(15) 0.0227(5) Uani 1 1 d . . .
H48 H 1.9664 0.8576 0.0386 0.027 Uiso 1 1 calc R . .
C49 C 1.8740(2) 0.93092(15) 0.00964(15) 0.0213(5) Uani 1 1 d . . .
H49 H 1.8641 0.9065 -0.0506 0.026 Uiso 1 1 calc R . .
C50 C 1.7687(2) 1.04975(15) 0.03799(14) 0.0202(5) Uani 1 1 d . . .
H50A H 1.6943 1.0094 0.0063 0.024 Uiso 1 1 calc R . .
H50B H 1.8024 1.0642 -0.0019 0.024 Uiso 1 1 calc R . .
C51 C 2.1979(2) 1.84958(19) 0.27659(18) 0.0361(6) Uani 1 1 d . . .
H51A H 2.1609 1.8135 0.2156 0.054 Uiso 1 1 calc R . .
H51B H 2.2678 1.8351 0.2855 0.054 Uiso 1 1 calc R . .
H51C H 2.2114 1.9143 0.2951 0.054 Uiso 1 1 calc R . .
C52 C 2.0287(2) 1.77274(15) 0.29592(15) 0.0228(5) Uani 1 1 d . . .
H52 H 1.9885 1.7419 0.2379 0.027 Uiso 1 1 calc R . .
C53 C 2.1584(3) 1.8598(3) 0.4131(2) 0.0687(13) Uani 1 1 d . . .
H53 H 2.2256 1.9008 0.4515 0.082 Uiso 1 1 calc R . .
C54 C 2.0742(3) 1.8217(3) 0.43311(19) 0.0657(13) Uani 1 1 d . . .
H54 H 2.0708 1.8308 0.4886 0.079 Uiso 1 1 calc R . .
C55 C 1.88642(19) 1.71512(15) 0.35390(14) 0.0210(5) Uani 1 1 d . . .
H55A H 1.8304 1.7469 0.3494 0.025 Uiso 1 1 calc R . .
H55B H 1.8882 1.7118 0.4071 0.025 Uiso 1 1 calc R . .
C56 C 1.4718(3) 0.88607(17) -0.38430(19) 0.0389(7) Uani 1 1 d . . .
H56A H 1.4230 0.8493 -0.3682 0.058 Uiso 1 1 calc R . .
H56B H 1.5390 0.8656 -0.3913 0.058 Uiso 1 1 calc R . .
H56C H 1.4350 0.8794 -0.4385 0.058 Uiso 1 1 calc R . .
C57 C 1.4475(2) 1.04202(15) -0.31611(15) 0.0242(5) Uani 1 1 d . . .
H57 H 1.3890 1.0308 -0.3607 0.029 Uiso 1 1 calc R . .
C58 C 1.5791(2) 1.02289(16) -0.24183(17) 0.0256(5) Uani 1 1 d . . .
H58 H 1.6285 0.9952 -0.2256 0.031 Uiso 1 1 calc R . .
C59 C 1.57377(19) 1.11017(16) -0.19558(16) 0.0222(5) Uani 1 1 d . . .
H59 H 1.6190 1.1554 -0.1410 0.027 Uiso 1 1 calc R . .
C60 C 1.45642(19) 1.20442(14) -0.22307(13) 0.0182(4) Uani 1 1 d . . .
H60A H 1.3770 1.1887 -0.2479 0.022 Uiso 1 1 calc R . .
H60B H 1.4958 1.2348 -0.2501 0.022 Uiso 1 1 calc R . .
C2S C 1.8889(2) 1.41787(17) 0.80635(19) 0.0283(6) Uani 1 1 d . . .
C3S C 1.9541(2) 1.46971(19) 0.89343(19) 0.0348(6) Uani 1 1 d . . .
H3S1 H 1.9478 1.4321 0.9205 0.052 Uiso 1 1 calc R . .
H3S2 H 1.9278 1.5233 0.9258 0.052 Uiso 1 1 calc R . .
H3S3 H 2.0309 1.4889 0.8931 0.052 Uiso 1 1 calc R . .
C5S C 1.3318(9) 1.3395(8) 0.5677(8) 0.051(2) Uani 0.619(12) 1 d P D 1
C6S C 1.3928(6) 1.3062(7) 0.6140(5) 0.071(3) Uani 0.619(12) 1 d P D 1
H6S1 H 1.3598 1.2413 0.5901 0.106 Uiso 0.619(12) 1 calc PR D 1
H6S2 H 1.3910 1.3392 0.6748 0.106 Uiso 0.619(12) 1 calc PR D 1
H6S3 H 1.4688 1.3156 0.6086 0.106 Uiso 0.619(12) 1 calc PR D 1
C5S' C 1.346(2) 1.3767(11) 0.5764(14) 0.048(4) Uani 0.381(12) 1 d P D 2
C6S' C 1.4379(9) 1.3800(9) 0.6378(7) 0.062(4) Uani 0.381(12) 1 d P D 2
H6S4 H 1.4712 1.4431 0.6832 0.093 Uiso 0.381(12) 1 calc PR D 2
H6S5 H 1.4931 1.3550 0.6075 0.093 Uiso 0.381(12) 1 calc PR D 2
H6S6 H 1.4098 1.3442 0.6634 0.093 Uiso 0.381(12) 1 calc PR D 2
H1W1 H 1.253(3) 1.108(3) 0.353(2) 0.067(13) Uiso 1 1 d D . .
H3W1 H 1.516(7) 1.106(4) 0.560(4) 0.30(6) Uiso 1 1 d D . .
H5W1 H 1.777(3) 1.1282(15) 0.3470(16) 0.046(10) Uiso 1 1 d D . .
H7W1 H 1.106(4) 1.056(2) 0.4808(16) 0.113(19) Uiso 1 1 d D . .
H9W1 H 1.720(2) 1.327(2) 0.6310(19) 0.062(12) Uiso 1 1 d D . .
H1W2 H 1.196(2) 1.081(3) 0.403(3) 0.093(17) Uiso 1 1 d D . .
H3W2 H 1.578(5) 1.195(3) 0.588(4) 0.14(2) Uiso 1 1 d D . .
H5W2 H 1.780(2) 1.0608(16) 0.3408(14) 0.013(6) Uiso 1 1 d D . .
H7W2 H 1.0137(14) 1.042(2) 0.429(5) 0.26(5) Uiso 1 1 d D . .
H9W2 H 1.690(3) 1.306(3) 0.5486(19) 0.070(13) 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'
Br Br -0.2901 2.4595 '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
C42 N1 C43 109.4(2) . . ?
C42 N1 C41 124.8(2) . . ?
C43 N1 C41 125.7(2) . . ?
C42 N2 C44 108.81(19) . . ?
C42 N2 C45 125.45(19) . . ?
C44 N2 C45 125.69(18) . . ?
C47 N3 C48 108.94(19) . . ?
C47 N3 C46 125.40(19) . . ?
C48 N3 C46 125.65(19) . . ?
C47 N4 C49 108.92(18) . . ?
C47 N4 C50 126.69(19) . . ?
C49 N4 C50 124.38(19) . . ?
C52 N5 C53 108.1(2) . . ?
C52 N5 C51 126.1(2) . . ?
C53 N5 C51 125.7(2) . . ?
C52 N6 C54 108.4(2) . . ?
C52 N6 C55 126.4(2) . . ?
C54 N6 C55 125.2(2) . . ?
C57 N7 C58 109.3(2) . . ?
C57 N7 C56 124.7(2) . . ?
C58 N7 C56 125.9(2) . . ?
C57 N8 C59 108.50(19) . . ?
C57 N8 C60 123.98(19) . . ?
C59 N8 C60 127.33(19) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 C45 119.0(2) . . ?
C2 C1 C45 120.0(2) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 C8 120.6(2) . . ?
C3 C2 C8 120.1(2) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 C38 120.65(19) . . ?
C2 C3 C38 119.64(19) . . ?
C3 C4 C5 121.17(19) . . ?
C3 C4 C9 119.57(19) . . ?
C5 C4 C9 119.11(19) . . ?
C6 C5 C4 119.08(19) . . ?
C6 C5 C10 119.90(19) . . ?
C4 C5 C10 120.93(19) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 120.4(2) . . ?
C1 C6 C7 119.9(2) . . ?
C5 C10 C11 118.07(18) . . ?
C16 C11 C12 119.10(19) . . ?
C16 C11 C10 120.49(18) . . ?
C12 C11 C10 120.21(19) . . ?
C13 C12 C11 120.81(19) . . ?
C13 C12 C17 119.71(18) . . ?
C11 C12 C17 119.44(19) . . ?
C12 C13 C14 119.81(19) . . ?
C12 C13 C20 119.82(19) . . ?
C14 C13 C20 120.24(19) . . ?
C15 C14 C13 118.92(19) . . ?
C15 C14 C19 120.68(19) . . ?
C13 C14 C19 120.40(19) . . ?
C16 C15 C14 121.37(19) . . ?
C16 C15 C60 118.91(19) . . ?
C14 C15 C60 119.66(19) . . ?
C15 C16 C11 119.60(19) . . ?
C15 C16 C18 119.86(19) . . ?
C11 C16 C18 120.51(19) . . ?
C13 C20 C21 117.90(16) . . ?
C26 C21 C22 119.70(19) . . ?
C26 C21 C20 119.23(18) . . ?
C22 C21 C20 120.94(19) . . ?
C23 C22 C21 120.26(19) . . ?
C23 C22 C28 119.68(19) . . ?
C21 C22 C28 119.89(18) . . ?
C24 C23 C22 120.12(19) . . ?
C24 C23 C30 120.08(19) . . ?
C22 C23 C30 119.71(18) . . ?
C23 C24 C25 119.28(19) . . ?
C23 C24 C29 121.53(19) . . ?
C25 C24 C29 119.14(19) . . ?
C26 C25 C24 121.12(19) . . ?
C26 C25 C55 120.32(19) . . ?
C24 C25 C55 118.56(19) . . ?
C25 C26 C21 119.44(19) . . ?
C25 C26 C27 121.14(19) . . ?
C21 C26 C27 119.33(19) . . ?
C31 C30 C23 117.59(18) . . ?
C32 C31 C36 119.81(19) . . ?
C32 C31 C30 119.4(2) . . ?
C36 C31 C30 120.76(19) . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 C40 120.35(19) . . ?
C33 C32 C40 119.99(19) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 C50 120.0(2) . . ?
C32 C33 C50 119.1(2) . . ?
C33 C34 C35 119.33(19) . . ?
C33 C34 C39 119.97(19) . . ?
C35 C34 C39 120.6(2) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 C38 119.68(19) . . ?
C34 C35 C38 120.51(18) . . ?
C31 C36 C35 120.38(19) . . ?
C31 C36 C37 120.05(19) . . ?
C35 C36 C37 119.4(2) . . ?
C3 C38 C35 117.76(17) . . ?
N1 C42 N2 108.2(2) . . ?
C44 C43 N1 106.7(2) . . ?
C43 C44 N2 106.9(2) . . ?
N2 C45 C1 111.80(18) . . ?
N4 C47 N3 108.35(19) . . ?
C49 C48 N3 107.3(2) . . ?
C48 C49 N4 106.5(2) . . ?
N4 C50 C33 113.63(18) . . ?
N6 C52 N5 108.8(2) . . ?
C54 C53 N5 107.0(3) . . ?
C53 C54 N6 107.8(3) . . ?
N6 C55 C25 111.84(19) . . ?
N7 C57 N8 108.7(2) . . ?
C59 C58 N7 106.9(2) . . ?
C58 C59 N8 106.6(2) . . ?
N8 C60 C15 112.37(17) . . ?
N1S C2S C3S 179.0(3) . . ?
N4S C5S C6S 172.1(11) . . ?
N4S' C5S' C6S' 168(2) . . ?
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
N1 C42 1.323(3) . ?
N1 C43 1.374(3) . ?
N1 C41 1.467(3) . ?
N2 C42 1.330(3) . ?
N2 C44 1.381(3) . ?
N2 C45 1.479(3) . ?
N3 C47 1.330(3) . ?
N3 C48 1.370(3) . ?
N3 C46 1.467(3) . ?
N4 C47 1.323(3) . ?
N4 C49 1.384(3) . ?
N4 C50 1.477(3) . ?
N5 C52 1.333(3) . ?
N5 C53 1.373(4) . ?
N5 C51 1.455(3) . ?
N6 C52 1.320(3) . ?
N6 C54 1.365(3) . ?
N6 C55 1.473(3) . ?
N7 C57 1.317(3) . ?
N7 C58 1.366(3) . ?
N7 C56 1.481(3) . ?
N8 C57 1.329(3) . ?
N8 C59 1.378(3) . ?
N8 C60 1.477(3) . ?
N1S C2S 1.134(4) . ?
N4S C5S 1.135(18) . ?
N4S' C5S' 1.03(4) . ?
C1 C6 1.405(3) . ?
C1 C2 1.407(3) . ?
C1 C45 1.516(3) . ?
C2 C3 1.412(3) . ?
C2 C8 1.515(3) . ?
C3 C4 1.401(3) . ?
C3 C38 1.524(3) . ?
C4 C5 1.408(3) . ?
C4 C9 1.510(3) . ?
C5 C6 1.404(3) . ?
C5 C10 1.526(3) . ?
C6 C7 1.517(3) . ?
C10 C11 1.531(3) . ?
C11 C16 1.410(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.401(3) . ?
C12 C17 1.513(3) . ?
C13 C14 1.414(3) . ?
C13 C20 1.526(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.512(3) . ?
C15 C16 1.402(3) . ?
C15 C60 1.512(3) . ?
C16 C18 1.517(3) . ?
C20 C21 1.527(3) . ?
C21 C26 1.408(3) . ?
C21 C22 1.410(3) . ?
C22 C23 1.410(3) . ?
C22 C28 1.510(3) . ?
C23 C24 1.399(3) . ?
C23 C30 1.527(3) . ?
C24 C25 1.410(3) . ?
C24 C29 1.514(3) . ?
C25 C26 1.402(3) . ?
C25 C55 1.520(3) . ?
C26 C27 1.510(3) . ?
C30 C31 1.520(3) . ?
C31 C32 1.401(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.405(3) . ?
C32 C40 1.518(3) . ?
C33 C34 1.402(3) . ?
C33 C50 1.514(3) . ?
C34 C35 1.410(3) . ?
C34 C39 1.518(3) . ?
C35 C36 1.407(3) . ?
C35 C38 1.526(3) . ?
C36 C37 1.505(3) . ?
C43 C44 1.352(3) . ?
C48 C49 1.351(3) . ?
C53 C54 1.339(4) . ?
C58 C59 1.359(3) . ?
C2S C3S 1.443(4) . ?
C5S C6S 1.443(13) . ?
C5S' C6S' 1.48(3) . ?
