#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:57:37 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227587.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_7227587
loop_
_publ_author_name
'Ridenour, J. August'
'Carter, Korey P.'
'Butcher, Ray J.'
'Cahill, Christopher L.'
_publ_section_title
;
 RE-p-halobenzoic acid--terpyridine complexes, Part II: structural
 diversity, supramolecular assembly, and luminescence properties in a
 series of p-bromobenzoic acid rare-earth hybrid materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1172
_journal_paper_doi               10.1039/C6CE02355J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H50 Br6 N6 O14 Sm2'
_chemical_formula_weight         2003.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                69.087(3)
_cell_angle_beta                 88.723(3)
_cell_angle_gamma                74.262(3)
_cell_formula_units_Z            1
_cell_length_a                   10.974(2)
_cell_length_b                   12.601(2)
_cell_length_c                   14.083(3)
_cell_measurement_reflns_used    24269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.942
_cell_measurement_theta_min      4.483
_cell_volume                     1744.9(6)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_min         1.803
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       Plate
_exptl_crystal_F_000             970
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6612
_reflns_number_total             8568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02355j2.cif
_cod_data_source_block           Complex_5
_cod_depositor_comments
'Adding full bibliography for 7227579--7227602.cif.'
_cod_original_cell_volume        1744.8(6)
_cod_database_code               7227587
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sm01 Sm 0.64575(2) 0.28584(2) 0.50841(2) 0.01038(6) Uani 1 1 d . .
Br1 Br 1.21750(4) 0.51348(5) 0.07039(4) 0.02933(12) Uani 1 1 d . .
O1 O 0.7983(3) 0.4037(2) 0.4371(2) 0.0164(6) Uani 1 1 d . .
N3 N 0.5219(3) 0.2005(3) 0.4143(3) 0.0140(7) Uani 1 1 d . .
O2 O 0.7706(3) 0.2887(2) 0.3566(2) 0.0153(6) Uani 1 1 d . .
O3 O 0.4380(3) 0.2955(2) 0.5864(2) 0.0179(6) Uani 1 1 d . .
O4 O 0.6005(2) 0.1496(2) 0.6792(2) 0.0156(6) Uani 1 1 d . .
C29 C 0.3106(4) 0.2867(4) 0.7681(3) 0.0174(9) Uani 1 1 d . .
H22 H 0.2914 0.3602 0.7154 0.021 Uiso 1 1 calc R U
C26 C 0.3646(4) 0.0654(4) 0.9227(3) 0.0232(10) Uani 1 1 d . .
H19 H 0.3808 -0.0092 0.9738 0.028 Uiso 1 1 calc R U
C5 C 0.9134(4) 0.0559(3) 0.6368(3) 0.0156(9) Uani 1 1 d . .
C4 C 1.0143(4) -0.0091(4) 0.7124(3) 0.0222(10) Uani 1 1 d . .
H4 H 1.0456 -0.0907 0.7307 0.027 Uiso 1 1 calc R U
N2 N 0.7480(3) 0.0670(3) 0.5207(2) 0.0129(7) Uani 1 1 d . .
C10 C 0.6969(4) 0.0210(3) 0.4635(3) 0.0134(8) Uani 1 1 d . .
C35 C 0.4961(4) 0.6047(4) 0.0632(3) 0.0217(10) Uani 1 1 d . .
H35 H 0.5533 0.5710 0.0252 0.026 Uiso 1 1 calc R U
N1 N 0.8644(3) 0.1738(3) 0.6122(3) 0.0141(7) Uani 1 1 d . .
C11 C 0.5717(4) 0.0941(3) 0.4052(3) 0.0123(8) Uani 1 1 d . .
C21 C 1.0138(4) 0.4125(4) 0.1360(3) 0.0171(9) Uani 1 1 d . .
H28 H 1.0222 0.3941 0.0774 0.020 Uiso 1 1 calc R U
C6 C 0.8585(4) 0.0017(3) 0.5776(3) 0.0125(8) Uani 1 1 d . .
C17 C 0.9124(4) 0.4070(3) 0.2905(3) 0.0120(8) Uani 1 1 d . .
C20 C 1.0900(4) 0.4734(4) 0.1580(3) 0.0182(9) Uani 1 1 d . .
C14 C 0.3382(4) 0.2286(4) 0.3085(3) 0.0180(9) Uani 1 1 d . .
H14 H 0.2589 0.2767 0.2763 0.022 Uiso 1 1 calc R U
C33 C 0.3167(4) 0.7616(4) 0.0697(3) 0.0193(10) Uani 1 1 d . .
H33 H 0.2534 0.8313 0.0362 0.023 Uiso 1 1 calc R U
C22 C 0.9248(4) 0.3796(3) 0.2031(3) 0.0160(9) Uani 1 1 d . .
H29 H 0.8728 0.3386 0.1894 0.019 Uiso 1 1 calc R U
C13 C 0.3900(4) 0.1201(4) 0.2994(3) 0.0189(9) Uani 1 1 d . .
H13 H 0.3465 0.0933 0.2610 0.023 Uiso 1 1 calc R U
C15 C 0.4067(4) 0.2641(4) 0.3665(3) 0.0176(9) Uani 1 1 d . .
H15 H 0.3706 0.3369 0.3728 0.021 Uiso 1 1 calc R U
C30 C 0.4352(4) 0.5516(3) 0.3402(3) 0.0145(9) Uani 1 1 d . .
C2 C 1.0197(4) 0.1697(4) 0.7307(3) 0.0252(11) Uani 1 1 d . .
H2 H 1.0551 0.2111 0.7600 0.030 Uiso 1 1 calc R U
C28 C 0.2404(4) 0.2710(4) 0.8523(3) 0.0193(10) Uani 1 1 d . .
H21 H 0.1764 0.3337 0.8580 0.023 Uiso 1 1 calc R U
C19 C 1.0787(4) 0.5030(4) 0.2441(3) 0.0197(10) Uani 1 1 d . .
H26 H 1.1302 0.5449 0.2569 0.024 Uiso 1 1 calc R U
C1 C 0.9182(4) 0.2283(4) 0.6571(3) 0.0193(9) Uani 1 1 d . .
H1 H 0.8861 0.3099 0.6381 0.023 Uiso 1 1 calc R U
C9 C 0.7561(4) -0.0911(3) 0.4617(3) 0.0166(9) Uani 1 1 d . .
H9 H 0.7189 -0.1212 0.4222 0.020 Uiso 1 1 calc R U
C18 C 0.9899(4) 0.4694(3) 0.3107(3) 0.0158(9) Uani 1 1 d . .
H25 H 0.9817 0.4882 0.3691 0.019 Uiso 1 1 calc R U
C34 C 0.3987(4) 0.7060(4) 0.0153(3) 0.0194(9) Uani 1 1 d . .
C31 C 0.4237(4) 0.6064(3) 0.2260(3) 0.0130(8) Uani 1 1 d . .
C36 C 0.5076(4) 0.5531(3) 0.1699(3) 0.0156(9) Uani 1 1 d . .
H36 H 0.5713 0.4836 0.2031 0.019 Uiso 1 1 calc R U
C25 C 0.4366(4) 0.0844(4) 0.8402(3) 0.0196(10) Uani 1 1 d . .
H18 H 0.5046 0.0229 0.8374 0.024 Uiso 1 1 calc R U
C24 C 0.4097(4) 0.1941(3) 0.7609(3) 0.0132(9) Uani 1 1 d . .
C32 C 0.3305(4) 0.7114(3) 0.1752(3) 0.0174(9) Uani 1 1 d . .
H32 H 0.2765 0.7487 0.2127 0.021 Uiso 1 1 calc R U
C23 C 0.4878(4) 0.2142(4) 0.6701(3) 0.0161(9) Uani 1 1 d . .
C7 C 0.9218(4) -0.1114(3) 0.5772(3) 0.0171(9) Uani 1 1 d . .
H7 H 0.9984 -0.1548 0.6162 0.020 Uiso 1 1 calc R U
C16 C 0.8206(4) 0.3649(3) 0.3649(3) 0.0138(9) Uani 1 1 d . .
C27 C 0.2680(4) 0.1591(4) 0.9282(3) 0.0212(10) Uani 1 1 d . .
O5 O 0.5192(3) 0.4551(2) 0.3820(2) 0.0168(6) Uani 1 1 d . .
C8 C 0.8690(4) -0.1567(4) 0.5183(3) 0.0190(9) Uani 1 1 d . .
H8 H 0.9096 -0.2312 0.5169 0.023 Uiso 1 1 calc R U
C3 C 1.0666(4) 0.0495(4) 0.7591(4) 0.0294(11) Uani 1 1 d . .
H3 H 1.1333 0.0077 0.8096 0.035 Uiso 1 1 calc R U
C12 C 0.5081(4) 0.0525(4) 0.3491(3) 0.0168(9) Uani 1 1 d . .
H12 H 0.5447 -0.0212 0.3447 0.020 Uiso 1 1 calc R U
Br2 Br 0.16858(5) 0.13297(5) 1.04293(4) 0.03875(14) Uani 1 1 d . .
O6 O 0.3570(3) 0.6042(2) 0.3877(2) 0.0151(6) Uani 1 1 d . .
OW1 O 0.8204(4) -0.4018(4) 0.4912(3) 0.0301(9) Uani 1 1 d . .
Br3 Br 0.37483(6) 0.76712(5) -0.12995(4) 0.03862(14) Uani 1 1 d . .
HW1B H 0.753(5) -0.374(5) 0.480(4) 0.034(18) Uiso 1 1 d . .
HW1A H 0.826(6) -0.460(5) 0.485(5) 0.05(2) 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O5 Sm01 O6 89.55(9) . 2_666
O5 Sm01 O1 77.13(10) . .
O6 Sm01 O1 75.21(9) 2_666 .
O5 Sm01 O3 80.91(9) . .
O6 Sm01 O3 75.00(9) 2_666 .
O1 Sm01 O3 142.83(9) . .
O5 Sm01 O2 78.97(9) . .
O6 Sm01 O2 127.76(9) 2_666 .
O1 Sm01 O2 52.57(9) . .
O3 Sm01 O2 149.08(9) . .
O5 Sm01 O4 132.87(9) . .
O6 Sm01 O4 77.80(9) 2_666 .
O1 Sm01 O4 139.08(9) . .
O3 Sm01 O4 52.00(9) . .
O2 Sm01 O4 143.07(8) . .
O5 Sm01 N3 77.12(10) . .
O6 Sm01 N3 148.52(10) 2_666 .
O1 Sm01 N3 127.48(10) . .
O3 Sm01 N3 74.80(10) . .
O2 Sm01 N3 77.98(10) . .
O4 Sm01 N3 90.49(10) . .
O5 Sm01 N1 148.44(10) . .
O6 Sm01 N1 79.71(10) 2_666 .
O1 Sm01 N1 71.46(10) . .
O3 Sm01 N1 123.60(10) . .
O2 Sm01 N1 84.38(10) . .
O4 Sm01 N1 73.91(10) . .
N3 Sm01 N1 125.31(10) . .
O5 Sm01 N2 133.67(10) . .
O6 Sm01 N2 136.78(10) 2_666 .
O1 Sm01 N2 109.00(9) . .
O3 Sm01 N2 107.88(10) . .
O2 Sm01 N2 71.26(9) . .
O4 Sm01 N2 72.28(9) . .
N3 Sm01 N2 62.71(10) . .
N1 Sm01 N2 62.60(10) . .
O5 Sm01 C16 76.07(10) . .
O6 Sm01 C16 101.50(11) 2_666 .
O1 Sm01 C16 26.31(10) . .
O3 Sm01 C16 156.77(10) . .
O2 Sm01 C16 26.27(10) . .
O4 Sm01 C16 150.71(10) . .
N3 Sm01 C16 102.69(11) . .
N1 Sm01 C16 77.15(11) . .
N2 Sm01 C16 90.51(10) . .
O5 Sm01 C23 106.77(11) . .
O6 Sm01 C23 71.91(10) 2_666 .
O1 Sm01 C23 146.80(10) . .
O3 Sm01 C23 26.16(10) . .
O2 Sm01 C23 160.10(10) . .
O4 Sm01 C23 26.15(10) . .
N3 Sm01 C23 84.68(11) . .
N1 Sm01 C23 97.99(11) . .
N2 Sm01 C23 92.19(11) . .
C16 Sm01 C23 172.58(11) . .
C16 O1 Sm01 93.1(2) . .
C15 N3 C11 116.8(3) . .
C15 N3 Sm01 120.6(3) . .
C11 N3 Sm01 122.5(3) . .
C16 O2 Sm01 92.6(2) . .
C23 O3 Sm01 93.3(2) . .
C23 O4 Sm01 91.5(2) . .
C28 C29 C24 121.2(4) . .
C28 C29 H22 119.4 . .
C24 C29 H22 119.4 . .
C25 C26 C27 118.8(4) . .
C25 C26 H19 120.6 . .
C27 C26 H19 120.6 . .
N1 C5 C4 120.9(4) . .
N1 C5 C6 116.5(3) . .
C4 C5 C6 122.6(4) . .
C3 C4 C5 119.2(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 N2 C10 118.7(3) . .
C6 N2 Sm01 120.4(3) . .
C10 N2 Sm01 120.6(2) . .
N2 C10 C9 121.6(4) . .
N2 C10 C11 116.9(3) . .
C9 C10 C11 121.5(4) . .
C34 C35 C36 119.2(4) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C1 N1 C5 118.6(4) . .
C1 N1 Sm01 119.2(3) . .
C5 N1 Sm01 121.1(3) . .
N3 C11 C12 122.1(4) . .
N3 C11 C10 116.4(3) . .
C12 C11 C10 121.5(3) . .
C20 C21 C22 118.6(4) . .
C20 C21 H28 120.7 . .
C22 C21 H28 120.7 . .
N2 C6 C7 121.4(4) . .
N2 C6 C5 117.3(3) . .
C7 C6 C5 121.2(4) . .
C22 C17 C18 119.8(4) . .
C22 C17 C16 119.8(4) . .
C18 C17 C16 120.4(4) . .
C21 C20 C19 121.9(4) . .
C21 C20 Br1 119.3(3) . .
C19 C20 Br1 118.7(3) . .
C15 C14 C13 118.5(4) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C34 C33 C32 118.6(4) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C21 C22 C17 120.6(4) . .
C21 C22 H29 119.7 . .
C17 C22 H29 119.7 . .
C14 C13 C12 118.2(4) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N3 C15 C14 124.2(4) . .
N3 C15 H15 117.9 . .
C14 C15 H15 117.9 . .
O5 C30 O6 124.6(4) . .
O5 C30 C31 117.8(4) . .
O6 C30 C31 117.6(3) . .
C3 C2 C1 118.4(4) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C29 C28 C27 118.2(4) . .
C29 C28 H21 120.9 . .
C27 C28 H21 120.9 . .
C18 C19 C20 119.1(4) . .
C18 C19 H26 120.5 . .
C20 C19 H26 120.5 . .
N1 C1 C2 123.3(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C8 C9 C10 119.8(4) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C19 C18 C17 120.0(4) . .
C19 C18 H25 120.0 . .
C17 C18 H25 120.0 . .
C33 C34 C35 121.8(4) . .
C33 C34 Br3 119.5(3) . .
C35 C34 Br3 118.7(3) . .
C32 C31 C36 119.3(4) . .
C32 C31 C30 120.5(4) . .
C36 C31 C30 120.1(4) . .
C31 C36 C35 119.8(4) . .
C31 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C26 C25 C24 121.2(4) . .
C26 C25 H18 119.4 . .
C24 C25 H18 119.4 . .
C25 C24 C29 118.6(4) . .
C25 C24 C23 121.1(4) . .
C29 C24 C23 120.3(4) . .
C33 C32 C31 121.2(4) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
O4 C23 O3 121.8(4) . .
O4 C23 C24 119.4(4) . .
O3 C23 C24 118.8(4) . .
O4 C23 Sm01 62.3(2) . .
O3 C23 Sm01 60.6(2) . .
C24 C23 Sm01 169.4(3) . .
C8 C7 C6 119.2(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O2 C16 O1 121.6(4) . .
O2 C16 C17 119.5(4) . .
O1 C16 C17 118.8(4) . .
O2 C16 Sm01 61.1(2) . .
O1 C16 Sm01 60.5(2) . .
C17 C16 Sm01 179.4(3) . .
C26 C27 C28 121.9(4) . .
C26 C27 Br2 118.8(3) . .
C28 C27 Br2 119.2(3) . .
C30 O5 Sm01 160.5(3) . .
C9 C8 C7 119.3(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C2 C3 C4 119.5(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C30 O6 Sm01 139.1(3) . 2_666
HW1B OW1 HW1A 102(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm01 O5 2.332(3) .
Sm01 O6 2.342(3) 2_666
Sm01 O1 2.495(3) .
Sm01 O3 2.500(3) .
Sm01 O2 2.508(3) .
Sm01 O4 2.538(3) .
Sm01 N3 2.579(3) .
Sm01 N1 2.595(3) .
Sm01 N2 2.624(3) .
Sm01 C16 2.861(4) .
Sm01 C23 2.865(4) .
Br1 C20 1.897(4) .
O1 C16 1.270(5) .
N3 C15 1.341(5) .
N3 C11 1.355(5) .
O2 C16 1.267(5) .
O3 C23 1.265(5) .
O4 C23 1.263(5) .
C29 C28 1.383(6) .
C29 C24 1.395(5) .
C29 H22 0.9300 .
C26 C25 1.377(6) .
C26 C27 1.380(6) .
C26 H19 0.9300 .
C5 N1 1.349(5) .
C5 C4 1.403(6) .
C5 C6 1.476(6) .
C4 C3 1.379(6) .
C4 H4 0.9300 .
N2 C6 1.350(5) .
N2 C10 1.351(5) .
C10 C9 1.395(5) .
C10 C11 1.494(5) .
C35 C34 1.379(6) .
C35 C36 1.401(6) .
C35 H35 0.9300 .
N1 C1 1.329(5) .
C11 C12 1.381(5) .
C21 C20 1.383(6) .
C21 C22 1.385(6) .
C21 H28 0.9300 .
C6 C7 1.408(5) .
C17 C22 1.387(6) .
C17 C18 1.398(5) .
C17 C16 1.498(6) .
C20 C19 1.383(6) .
C14 C15 1.379(6) .
C14 C13 1.382(6) .
C14 H14 0.9300 .
C33 C34 1.377(6) .
C33 C32 1.385(6) .
C33 H33 0.9300 .
C22 H29 0.9300 .
C13 C12 1.382(6) .
C13 H13 0.9300 .
C15 H15 0.9300 .
C30 O5 1.257(4) .
C30 O6 1.267(5) .
C30 C31 1.500(6) .
C2 C3 1.368(6) .
C2 C1 1.385(6) .
C2 H2 0.9300 .
C28 C27 1.389(6) .
C28 H21 0.9300 .
C19 C18 1.382(6) .
C19 H26 0.9300 .
C1 H1 0.9300 .
C9 C8 1.368(6) .
C9 H9 0.9300 .
C18 H25 0.9300 .
C34 Br3 1.907(4) .
C31 C32 1.390(5) .
C31 C36 1.390(5) .
C36 H36 0.9300 .
C25 C24 1.391(6) .
C25 H18 0.9300 .
C24 C23 1.507(6) .
C32 H32 0.9300 .
C7 C8 1.375(6) .
C7 H7 0.9300 .
C27 Br2 1.910(4) .
C8 H8 0.9300 .
C3 H3 0.9300 .
C12 H12 0.9300 .
O6 Sm01 2.342(3) 2_666
OW1 HW1B 0.72(5) .
OW1 HW1A 0.75(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C5 C4 C3 -2.3(7) .
C6 C5 C4 C3 175.2(4) .
C6 N2 C10 C9 -0.5(6) .
Sm01 N2 C10 C9 174.0(3) .
C6 N2 C10 C11 177.4(3) .
Sm01 N2 C10 C11 -8.1(4) .
C4 C5 N1 C1 3.6(6) .
C6 C5 N1 C1 -174.1(4) .
C4 C5 N1 Sm01 -164.4(3) .
C6 C5 N1 Sm01 17.9(5) .
C15 N3 C11 C12 0.3(6) .
Sm01 N3 C11 C12 -175.7(3) .
C15 N3 C11 C10 -176.7(3) .
Sm01 N3 C11 C10 7.3(5) .
N2 C10 C11 N3 0.7(5) .
C9 C10 C11 N3 178.6(4) .
N2 C10 C11 C12 -176.4(4) .
C9 C10 C11 C12 1.6(6) .
C10 N2 C6 C7 1.0(6) .
Sm01 N2 C6 C7 -173.4(3) .
C10 N2 C6 C5 178.4(3) .
Sm01 N2 C6 C5 3.9(5) .
N1 C5 C6 N2 -14.1(5) .
C4 C5 C6 N2 168.3(4) .
N1 C5 C6 C7 163.2(4) .
C4 C5 C6 C7 -14.4(6) .
C22 C21 C20 C19 -0.7(6) .
C22 C21 C20 Br1 177.3(3) .
C20 C21 C22 C17 0.0(6) .
C18 C17 C22 C21 0.5(6) .
C16 C17 C22 C21 -176.7(4) .
C15 C14 C13 C12 0.0(6) .
C11 N3 C15 C14 -0.9(6) .
Sm01 N3 C15 C14 175.2(3) .
C13 C14 C15 N3 0.7(7) .
C24 C29 C28 C27 -2.3(6) .
C21 C20 C19 C18 0.9(6) .
Br1 C20 C19 C18 -177.1(3) .
C5 N1 C1 C2 -2.3(6) .
Sm01 N1 C1 C2 166.0(3) .
C3 C2 C1 N1 -0.4(7) .
N2 C10 C9 C8 -0.4(6) .
C11 C10 C9 C8 -178.3(4) .
C20 C19 C18 C17 -0.4(6) .
C22 C17 C18 C19 -0.3(6) .
C16 C17 C18 C19 176.9(4) .
C32 C33 C34 C35 -2.2(7) .
C32 C33 C34 Br3 175.8(3) .
C36 C35 C34 C33 3.6(6) .
C36 C35 C34 Br3 -174.4(3) .
O5 C30 C31 C32 178.3(4) .
O6 C30 C31 C32 0.4(6) .
O5 C30 C31 C36 -2.6(5) .
O6 C30 C31 C36 179.4(4) .
C32 C31 C36 C35 -1.1(6) .
C30 C31 C36 C35 179.8(4) .
C34 C35 C36 C31 -1.9(6) .
C27 C26 C25 C24 -3.1(7) .
C26 C25 C24 C29 2.5(6) .
C26 C25 C24 C23 -179.3(4) .
C28 C29 C24 C25 0.3(6) .
C28 C29 C24 C23 -177.9(4) .
C34 C33 C32 C31 -0.9(6) .
C36 C31 C32 C33 2.5(6) .
C30 C31 C32 C33 -178.4(4) .
Sm01 O4 C23 O3 12.3(4) .
Sm01 O4 C23 C24 -168.1(3) .
Sm01 O3 C23 O4 -12.5(4) .
Sm01 O3 C23 C24 167.9(3) .
C25 C24 C23 O4 -24.3(6) .
C29 C24 C23 O4 153.9(4) .
C25 C24 C23 O3 155.4(4) .
C29 C24 C23 O3 -26.4(5) .
C25 C24 C23 Sm01 -120.8(15) .
C29 C24 C23 Sm01 57.4(17) .
N2 C6 C7 C8 -0.7(6) .
C5 C6 C7 C8 -177.9(4) .
Sm01 O2 C16 O1 2.4(4) .
Sm01 O2 C16 C17 179.9(3) .
Sm01 O1 C16 O2 -2.4(4) .
Sm01 O1 C16 C17 -180.0(3) .
C22 C17 C16 O2 11.6(5) .
C18 C17 C16 O2 -165.5(4) .
C22 C17 C16 O1 -170.8(4) .
C18 C17 C16 O1 12.1(5) .
C25 C26 C27 C28 1.0(7) .
C25 C26 C27 Br2 -179.7(3) .
C29 C28 C27 C26 1.7(7) .
C29 C28 C27 Br2 -177.6(3) .
O6 C30 O5 Sm01 -2.5(11) .
C31 C30 O5 Sm01 179.7(6) .
C10 C9 C8 C7 0.8(6) .
C6 C7 C8 C9 -0.2(6) .
C1 C2 C3 C4 1.7(7) .
C5 C4 C3 C2 -0.4(7) .
N3 C11 C12 C13 0.4(6) .
C10 C11 C12 C13 177.3(4) .
C14 C13 C12 C11 -0.5(6) .
O5 C30 O6 Sm01 73.5(5) 2_666
C31 C30 O6 Sm01 -108.8(4) 2_666
