#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:57:37 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227591.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_7227591
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 Pr2'
_chemical_formula_weight         1984.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8325(5)
_cell_length_b                   25.4757(8)
_cell_length_c                   10.2555(3)
_cell_measurement_reflns_used    37061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.406
_cell_measurement_theta_min      5.085
_cell_volume                     3611.9(2)
_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    'SHELXS 2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36575
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.795
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'fine-sealed sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    4.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0422
_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)+(0.0435P)²+6.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5859
_reflns_number_total             8525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02355j2.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
'Adding full bibliography for 7227579--7227602.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7227591
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C15 C -0.3165(4) 0.5993(2) 1.2735(6) 0.0663(15) Uani 1 1 d . .
H15 H -0.3338 0.5642 1.2641 0.080 Uiso 1 1 calc R U
C14 C -0.2492(5) 0.6124(3) 1.3701(6) 0.0731(17) Uani 1 1 d . .
H14 H -0.2231 0.5871 1.4264 0.088 Uiso 1 1 calc R U
C13 C -0.2223(5) 0.6635(3) 1.3798(7) 0.089(2) Uani 1 1 d . .
H13 H -0.1760 0.6739 1.4425 0.107 Uiso 1 1 calc R U
C12 C -0.2637(5) 0.6996(3) 1.2972(6) 0.0783(18) Uani 1 1 d . .
H12 H -0.2442 0.7345 1.3022 0.094 Uiso 1 1 calc R U
C11 C -0.3344(4) 0.68471(18) 1.2055(5) 0.0485(12) Uani 1 1 d . .
C10 C -0.3868(4) 0.72319(17) 1.1203(5) 0.0455(11) Uani 1 1 d . .
C9 C -0.3746(5) 0.7773(2) 1.1414(6) 0.0649(16) Uani 1 1 d . .
H9 H -0.3331 0.7892 1.2082 0.078 Uiso 1 1 calc R U
C8 C -0.4235(5) 0.81197(19) 1.0639(6) 0.0732(18) Uani 1 1 d . .
H8 H -0.4157 0.8479 1.0767 0.088 Uiso 1 1 calc R U
C7 C -0.4850(4) 0.79345(18) 0.9657(6) 0.0601(15) Uani 1 1 d . .
H7 H -0.5190 0.8166 0.9112 0.072 Uiso 1 1 calc R U
C6 C -0.4953(4) 0.73950(17) 0.9496(5) 0.0459(11) Uani 1 1 d . .
C5 C -0.5623(3) 0.71780(17) 0.8471(5) 0.0440(11) Uani 1 1 d . .
C4 C -0.6169(4) 0.7501(2) 0.7643(6) 0.0610(14) Uani 1 1 d . .
H4 H -0.6135 0.7864 0.7733 0.073 Uiso 1 1 calc R U
C3 C -0.6755(4) 0.7284(2) 0.6698(6) 0.0728(17) Uani 1 1 d . .
H3 H -0.7114 0.7497 0.6128 0.087 Uiso 1 1 calc R U
C2 C -0.6813(4) 0.6747(2) 0.6588(6) 0.0707(16) Uani 1 1 d . .
H2 H -0.7218 0.6591 0.5959 0.085 Uiso 1 1 calc R U
C1 C -0.6257(4) 0.6449(2) 0.7433(5) 0.0624(15) Uani 1 1 d . .
H1 H -0.6289 0.6085 0.7355 0.075 Uiso 1 1 calc R U
C16 C -0.2589(4) 0.62590(18) 0.8092(5) 0.0468(11) Uani 1 1 d . .
C17 C -0.1639(3) 0.65548(19) 0.8278(5) 0.0504(12) Uani 1 1 d . .
C18 C -0.1491(4) 0.6880(2) 0.9333(6) 0.0592(14) Uani 1 1 d . .
H18 H -0.1960 0.6903 0.9960 0.071 Uiso 1 1 calc R U
C19 C -0.0653(4) 0.7173(2) 0.9477(7) 0.0723(17) Uani 1 1 d . .
H19 H -0.0550 0.7386 1.0205 0.087 Uiso 1 1 calc R U
C20 C 0.0023(4) 0.7147(3) 0.8538(8) 0.0771(18) Uani 1 1 d . .
C21 C -0.0088(4) 0.6817(3) 0.7498(7) 0.085(2) Uani 1 1 d . .
H21 H 0.0392 0.6791 0.6888 0.101 Uiso 1 1 calc R U
C22 C -0.0932(4) 0.6516(3) 0.7357(6) 0.0694(16) Uani 1 1 d . .
H22 H -0.1018 0.6292 0.6648 0.083 Uiso 1 1 calc R U
C23 C -0.5813(4) 0.58877(17) 1.2243(5) 0.0479(12) Uani 1 1 d . .
C24 C -0.6513(4) 0.57973(19) 1.3313(5) 0.0513(13) Uani 1 1 d . .
C29 C -0.7402(4) 0.6038(2) 1.3260(6) 0.0640(15) Uani 1 1 d . .
H29 H -0.7548 0.6282 1.2608 0.077 Uiso 1 1 calc R U
C28 C -0.8082(5) 0.5918(3) 1.4175(7) 0.090(2) Uani 1 1 d . .
H28 H -0.8696 0.6066 1.4119 0.108 Uiso 1 1 calc R U
C27 C -0.7832(8) 0.5574(3) 1.5171(8) 0.103(3) Uani 1 1 d . .
C26 C -0.6942(8) 0.5353(3) 1.5260(7) 0.106(3) Uani 1 1 d . .
H26 H -0.6778 0.5132 1.5954 0.128 Uiso 1 1 calc R U
C25 C -0.6283(6) 0.5457(2) 1.4328(6) 0.0780(19) Uani 1 1 d . .
H25 H -0.5678 0.5298 1.4377 0.094 Uiso 1 1 calc R U
C30 C -0.3327(3) 0.48234(17) 1.0294(5) 0.0415(10) Uani 1 1 d . .
C31 C -0.2356(3) 0.46466(17) 0.9873(5) 0.0443(11) Uani 1 1 d . .
C32 C -0.1767(4) 0.4986(2) 0.9217(7) 0.0755(19) Uani 1 1 d . .
H32 H -0.1962 0.5331 0.9087 0.091 Uiso 1 1 calc R U
C33 C -0.0890(4) 0.4822(3) 0.8747(8) 0.099(3) Uani 1 1 d . .
H33 H -0.0503 0.5051 0.8290 0.119 Uiso 1 1 calc R U
C34 C -0.0608(4) 0.4318(3) 0.8969(7) 0.0763(18) Uani 1 1 d . .
C35 C -0.1156(4) 0.3977(2) 0.9641(6) 0.0706(17) Uani 1 1 d . .
H35 H -0.0938 0.3637 0.9803 0.085 Uiso 1 1 calc R U
C36 C -0.2036(4) 0.41376(19) 1.0081(6) 0.0579(14) Uani 1 1 d . .
H36 H -0.2421 0.3902 1.0522 0.069 Uiso 1 1 calc R U
N1 N -0.3585(3) 0.63441(15) 1.1922(4) 0.0518(10) Uani 1 1 d . .
N2 N -0.4473(3) 0.70484(13) 1.0267(4) 0.0398(9) Uani 1 1 d . .
N3 N -0.5671(3) 0.66527(14) 0.8362(4) 0.0480(10) Uani 1 1 d . .
O1 O -0.3225(2) 0.63574(12) 0.8920(3) 0.0542(9) Uani 1 1 d . .
O2 O -0.2696(3) 0.59624(14) 0.7144(4) 0.0614(9) Uani 1 1 d . .
O3 O -0.5209(3) 0.55337(12) 1.2013(3) 0.0543(9) Uani 1 1 d . .
O4 O -0.5870(3) 0.63047(12) 1.1585(3) 0.0540(9) Uani 1 1 d . .
O5 O -0.3910(2) 0.44855(12) 1.0680(3) 0.0524(8) Uani 1 1 d . .
O6 O -0.3516(2) 0.53035(12) 1.0223(4) 0.0555(9) Uani 1 1 d . .
OW1 O -0.4500(3) 0.55797(13) 0.7655(3) 0.0536(9) Uani 1 1 d D .
Br1 Br 0.11567(6) 0.75632(5) 0.87048(12) 0.1416(4) Uani 1 1 d . .
Br2 Br -0.87424(12) 0.54169(5) 1.64505(13) 0.1975(7) Uani 1 1 d . .
Br3 Br 0.05694(6) 0.40825(4) 0.82584(11) 0.1284(4) Uani 1 1 d . .
HW1A H -0.460(5) 0.5208(9) 0.767(6) 0.10(2) Uiso 1 1 d D .
HW1B H -0.384(2) 0.563(2) 0.741(6) 0.09(2) Uiso 1 1 d D .
Pr1 Pr -0.46508(2) 0.60030(2) 0.99075(2) 0.03774(9) Uani 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'
Pr Pr -0.2180 2.8214 '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
N1 C15 C14 123.7(6) . .
N1 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
C13 C14 C15 117.4(6) . .
C13 C14 H14 121.3 . .
C15 C14 H14 121.3 . .
C14 C13 C12 119.5(6) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C12 C11 120.6(6) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N1 C11 C12 120.1(5) . .
N1 C11 C10 117.4(4) . .
C12 C11 C10 122.5(5) . .
N2 C10 C9 121.6(5) . .
N2 C10 C11 118.2(4) . .
C9 C10 C11 120.2(5) . .
C8 C9 C10 119.6(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C8 C7 119.3(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C7 C6 118.9(5) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
N2 C6 C7 122.2(5) . .
N2 C6 C5 117.1(4) . .
C7 C6 C5 120.7(5) . .
N3 C5 C4 121.0(5) . .
N3 C5 C6 117.2(4) . .
C4 C5 C6 121.8(4) . .
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C1 C2 C3 118.1(6) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
N3 C1 C2 123.4(5) . .
N3 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
O2 C16 O1 125.4(5) . .
O2 C16 C17 118.8(4) . .
O1 C16 C17 115.7(5) . .
C18 C17 C22 119.4(5) . .
C18 C17 C16 120.2(4) . .
C22 C17 C16 120.4(5) . .
C17 C18 C19 120.8(5) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 119.3(6) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C21 C20 C19 121.3(6) . .
C21 C20 Br1 119.1(5) . .
C19 C20 Br1 119.5(6) . .
C20 C21 C22 119.3(6) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C17 C22 C21 119.8(6) . .
C17 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
O3 C23 O4 122.3(4) . .
O3 C23 C24 118.4(4) . .
O4 C23 C24 119.3(4) . .
O3 C23 Pr1 62.2(2) . .
O4 C23 Pr1 60.4(2) . .
C24 C23 Pr1 172.1(4) . .
C29 C24 C25 119.5(5) . .
C29 C24 C23 120.0(5) . .
C25 C24 C23 120.5(5) . .
C24 C29 C28 120.1(6) . .
C24 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C27 C28 C29 118.9(7) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C26 C27 C28 121.2(7) . .
C26 C27 Br2 119.4(7) . .
C28 C27 Br2 119.5(8) . .
C27 C26 C25 119.9(7) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C25 C24 120.4(7) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
O6 C30 O5 123.7(4) . .
O6 C30 C31 117.7(4) . .
O5 C30 C31 118.6(4) . .
C32 C31 C36 118.1(5) . .
C32 C31 C30 120.3(4) . .
C36 C31 C30 121.6(4) . .
C31 C32 C33 121.4(5) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 118.4(6) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C35 C34 C33 121.9(5) . .
C35 C34 Br3 119.5(5) . .
C33 C34 Br3 118.6(5) . .
C34 C35 C36 119.5(5) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C36 C31 120.7(5) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C11 N1 C15 118.5(5) . .
C11 N1 Pr1 121.9(3) . .
C15 N1 Pr1 119.0(3) . .
C10 N2 C6 118.5(4) . .
C10 N2 Pr1 119.7(3) . .
C6 N2 Pr1 121.8(3) . .
C1 N3 C5 118.3(4) . .
C1 N3 Pr1 118.7(3) . .
C5 N3 Pr1 123.1(3) . .
C16 O1 Pr1 143.1(3) . .
C23 O3 Pr1 92.5(3) . .
C23 O4 Pr1 94.4(3) . .
C30 O5 Pr1 144.3(3) . 3_467
C30 O6 Pr1 150.6(3) . .
Pr1 OW1 HW1A 113(4) . .
Pr1 OW1 HW1B 107(4) . .
HW1A OW1 HW1B 105(5) . .
O6 Pr1 O5 100.50(11) . 3_467
O6 Pr1 O1 78.11(11) . .
O5 Pr1 O1 140.04(12) 3_467 .
O6 Pr1 OW1 74.64(12) . .
O5 Pr1 OW1 69.45(12) 3_467 .
O1 Pr1 OW1 71.81(12) . .
O6 Pr1 O4 125.17(11) . .
O5 Pr1 O4 76.47(11) 3_467 .
O1 Pr1 O4 137.00(11) . .
OW1 Pr1 O4 143.60(12) . .
O6 Pr1 O3 75.97(11) . .
O5 Pr1 O3 72.81(11) 3_467 .
O1 Pr1 O3 141.74(12) . .
OW1 Pr1 O3 126.04(11) . .
O4 Pr1 O3 50.42(10) . .
O6 Pr1 N1 78.05(12) . .
O5 Pr1 N1 143.13(12) 3_467 .
O1 Pr1 N1 76.34(13) . .
OW1 Pr1 N1 141.44(13) . .
O4 Pr1 N1 74.90(12) . .
O3 Pr1 N1 71.14(12) . .
O6 Pr1 N3 151.21(12) . .
O5 Pr1 N3 75.84(12) 3_467 .
O1 Pr1 N3 86.67(12) . .
OW1 Pr1 N3 77.45(12) . .
O4 Pr1 N3 82.31(12) . .
O3 Pr1 N3 127.75(12) . .
N1 Pr1 N3 122.08(12) . .
O6 Pr1 N2 131.37(12) . .
O5 Pr1 N2 127.98(11) 3_467 .
O1 Pr1 N2 67.50(11) . .
OW1 Pr1 N2 121.88(11) . .
O4 Pr1 N2 70.87(10) . .
O3 Pr1 N2 111.58(10) . .
N1 Pr1 N2 61.52(12) . .
N3 Pr1 N2 60.79(12) . .
O6 Pr1 C23 100.94(13) . .
O5 Pr1 C23 71.47(13) 3_467 .
O1 Pr1 C23 148.45(13) . .
OW1 Pr1 C23 138.95(12) . .
O4 Pr1 C23 25.25(11) . .
O3 Pr1 C23 25.25(11) . .
N1 Pr1 C23 72.69(13) . .
N3 Pr1 C23 104.69(13) . .
N2 Pr1 C23 92.14(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 N1 1.341(7) .
C15 C14 1.377(8) .
C15 H15 0.9300 .
C14 C13 1.358(9) .
C14 H14 0.9300 .
C13 C12 1.363(9) .
C13 H13 0.9300 .
C12 C11 1.387(8) .
C12 H12 0.9300 .
C11 N1 1.330(6) .
C11 C10 1.486(7) .
C10 N2 1.336(6) .
C10 C9 1.405(6) .
C9 C8 1.355(8) .
C9 H9 0.9300 .
C8 C7 1.379(8) .
C8 H8 0.9300 .
C7 C6 1.391(6) .
C7 H7 0.9300 .
C6 N2 1.346(6) .
C6 C5 1.485(7) .
C5 N3 1.344(5) .
C5 C4 1.388(7) .
C4 C3 1.359(8) .
C4 H4 0.9300 .
C3 C2 1.375(8) .
C3 H3 0.9300 .
C2 C1 1.369(8) .
C2 H2 0.9300 .
C1 N3 1.336(6) .
C1 H1 0.9300 .
C16 O2 1.236(6) .
C16 O1 1.268(6) .
C16 C17 1.521(7) .
C17 C18 1.373(7) .
C17 C22 1.385(7) .
C18 C19 1.383(8) .
C18 H18 0.9300 .
C19 C20 1.366(9) .
C19 H19 0.9300 .
C20 C21 1.364(9) .
C20 Br1 1.896(6) .
C21 C22 1.400(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O3 1.257(6) .
C23 O4 1.260(5) .
C23 C24 1.505(7) .
C23 Pr1 2.944(5) .
C24 C29 1.374(8) .
C24 C25 1.384(7) .
C29 C28 1.384(8) .
C29 H29 0.9300 .
C28 C27 1.381(11) .
C28 H28 0.9300 .
C27 C26 1.354(12) .
C27 Br2 1.892(7) .
C26 C25 1.368(9) .
C26 H26 0.9300 .
C25 H25 0.9300 .
C30 O6 1.252(5) .
C30 O5 1.252(5) .
C30 C31 1.494(6) .
C31 C32 1.378(7) .
C31 C36 1.384(6) .
C32 C33 1.385(8) .
C32 H32 0.9300 .
C33 C34 1.358(8) .
C33 H33 0.9300 .
C34 C35 1.355(8) .
C34 Br3 1.904(6) .
C35 C36 1.375(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N1 Pr1 2.644(4) .
N2 Pr1 2.699(3) .
N3 Pr1 2.663(4) .
O1 Pr1 2.422(3) .
O3 Pr1 2.607(3) .
O4 Pr1 2.567(3) .
O5 Pr1 2.407(3) 3_467
O6 Pr1 2.390(3) .
OW1 Pr1 2.564(3) .
OW1 HW1A 0.96(2) .
OW1 HW1B 0.96(2) .
Pr1 O5 2.407(3) 3_467
