#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:25:47 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/77/7237727.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_7237727
loop_
_publ_author_name
'Ben Haj Salah, Maroua'
'Mercier, Nicolas'
'Allain, Magali'
'Zouari, Nabil'
'Botta, Chiara'
_publ_section_title
;
 Dual phosphorescence from the organic and inorganic moieties of 1D hybrid
 perovskites of the Pbn′Br4n′+2 series (n′ = 2, 3, 4,
 5)
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4424
_journal_paper_doi               10.1039/C9TC00340A
_journal_volume                  7
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C6 H16 N2 O2), Pb2 Br9, Br, H2 O'
_chemical_formula_sum            'C18 H50 Br10 N6 O7 Pb2'
_chemical_formula_weight         1676.12
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-11T10:37:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.621(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3316(4)
_cell_length_b                   8.0863(2)
_cell_length_c                   23.0098(7)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      72.144
_cell_measurement_theta_min      3.614
_cell_volume                     2247.44(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.665
_diffrn_reflns_point_group_measured_fraction_max 0.648
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         72.403
_diffrn_reflns_theta_min         3.788
_exptl_absorpt_coefficient_mu    25.132
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.787
_refine_diff_density_min         -3.426
_refine_diff_density_rms         0.348
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.027(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1311P)²+8.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.239
_reflns_Friedel_fraction_full    0.283
_reflns_Friedel_fraction_max     0.271
_reflns_number_gt                5471
_reflns_number_total             5750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc00340a2.cif
_cod_data_source_block           l-lysine-fi
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7237727
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8146(18) 1.048(3) 0.4041(9) 0.036(5) Uani 1 1 d . . . . .
C2 C 0.7732(14) 0.978(3) 0.3428(8) 0.030(4) Uani 1 1 d . . . . .
H2 H 0.795148 0.861656 0.341341 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8253(17) 1.081(3) 0.2997(9) 0.035(5) Uani 1 1 d . . . . .
H3D H 0.794284 1.19162 0.298102 0.042 Uiso 1 1 calc R U . . .
H3E H 0.904035 1.090509 0.315804 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8101(17) 1.015(3) 0.2366(9) 0.034(5) Uani 1 1 d . . . . .
H4A H 0.731906 1.013268 0.218469 0.041 Uiso 1 1 calc R U . . .
H4B H 0.838217 0.903227 0.237212 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8719(13) 1.126(4) 0.2001(8) 0.032(4) Uani 1 1 d . . . . .
H5D H 0.950975 1.117115 0.215269 0.039 Uiso 1 1 calc R U . . .
H5E H 0.850149 1.23992 0.203306 0.039 Uiso 1 1 calc R U . . .
C6 C 0.845(2) 1.071(3) 0.1343(11) 0.046(6) Uani 1 1 d . . . . .
H6D H 0.860514 0.954222 0.131235 0.056 Uiso 1 1 calc R U . . .
H6E H 0.766576 1.088699 0.117937 0.056 Uiso 1 1 calc R U . . .
C7 C 0.621(2) 0.599(4) 0.2273(11) 0.048(7) Uani 1 1 d . . . . .
C8 C 0.5265(19) 0.555(3) 0.1761(9) 0.032(4) Uani 1 1 d . . . . .
H8 H 0.489293 0.455692 0.18664 0.038 Uiso 1 1 calc R U . . .
C9 C 0.564(2) 0.523(3) 0.1165(11) 0.045(6) Uani 1 1 d . . . . .
H9A H 0.617436 0.432955 0.122113 0.054 Uiso 1 1 calc R U . . .
H9B H 0.500799 0.488052 0.086965 0.054 Uiso 1 1 calc R U . . .
C10 C 0.617(3) 0.673(5) 0.0928(14) 0.079(13) Uani 1 1 d . U . . .
H10A H 0.653942 0.734286 0.12744 0.095 Uiso 0.55(3) 1 calc R U P A 1
H10B H 0.555644 0.74228 0.073508 0.095 Uiso 0.55(3) 1 calc R U P A 1
H10C H 0.690078 0.69696 0.115856 0.095 Uiso 0.45(3) 1 calc R U P A 2
H10D H 0.570644 0.771118 0.091083 0.095 Uiso 0.45(3) 1 calc R U P A 2
C11A C 0.699(3) 0.669(5) 0.0502(15) 0.029(6) Uani 0.55(3) 1 d . . P A 1
H11A H 0.744312 0.767579 0.054668 0.034 Uiso 0.55(3) 1 calc R U P A 1
H11B H 0.746868 0.572881 0.05829 0.034 Uiso 0.55(3) 1 calc R U P A 1
C11B C 0.622(3) 0.601(6) 0.0242(19) 0.029(6) Uani 0.45(3) 1 d . . P A 2
H11C H 0.648717 0.487993 0.026379 0.034 Uiso 0.45(3) 1 calc R U P A 2
H11D H 0.548697 0.603852 -0.001343 0.034 Uiso 0.45(3) 1 calc R U P A 2
C12A C 0.631(3) 0.659(5) -0.0093(13) 0.028(6) Uani 0.55(3) 1 d D U P A 1
H12A H 0.589039 0.760803 -0.018089 0.034 Uiso 0.55(3) 1 calc R U P A 1
H12B H 0.579391 0.568332 -0.011476 0.034 Uiso 0.55(3) 1 calc R U P A 1
C12B C 0.694(4) 0.707(6) 0.0029(13) 0.028(6) Uani 0.45(3) 1 d D . P A 2
H12C H 0.765986 0.709445 0.029671 0.034 Uiso 0.45(3) 1 calc R U P A 2
H12D H 0.664896 0.818056 -0.002144 0.034 Uiso 0.45(3) 1 calc R U P A 2
C13 C -0.0123(19) 0.571(3) 0.3295(11) 0.041(6) Uani 1 1 d . . . . .
C14 C 0.098(2) 0.546(3) 0.3138(10) 0.036(5) Uani 1 1 d . . . . .
H14 H 0.095005 0.442992 0.291102 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1988(16) 0.532(3) 0.3677(9) 0.031(5) Uani 1 1 d . . . . .
H15A H 0.185839 0.440994 0.392686 0.038 Uiso 1 1 calc R U . . .
H15B H 0.265227 0.507604 0.352763 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2181(17) 0.687(3) 0.4047(9) 0.033(4) Uani 1 1 d . U . . .
H16A H 0.155825 0.704722 0.423839 0.04 Uiso 1 1 calc R U . . .
H16B H 0.222585 0.781167 0.37909 0.04 Uiso 1 1 calc R U . . .
C17 C 0.3246(16) 0.676(3) 0.4519(8) 0.032(4) Uani 1 1 d . . . . .
H17A H 0.385142 0.644357 0.433144 0.039 Uiso 1 1 calc R U . . .
H17B H 0.316207 0.590994 0.480304 0.039 Uiso 1 1 calc R U . . .
C18 C 0.354(2) 0.842(4) 0.4852(9) 0.043(6) Uani 1 1 d . . . . .
H18A H 0.290296 0.878645 0.500559 0.051 Uiso 1 1 calc R U . . .
H18B H 0.414105 0.822613 0.518739 0.051 Uiso 1 1 calc R U . . .
N1 N 0.6493(13) 0.993(3) 0.3291(8) 0.036(4) Uani 1 1 d . . . . .
H1A H 0.630241 1.097499 0.333683 0.054 Uiso 1 1 calc R U . . .
H1B H 0.620867 0.92853 0.353629 0.054 Uiso 1 1 calc R U . . .
H1C H 0.623241 0.961475 0.291806 0.054 Uiso 1 1 calc R U . . .
N2 N 0.9127(16) 1.170(2) 0.1013(7) 0.036(4) Uani 1 1 d . . . . .
H2A H 0.92333 1.27012 0.11719 0.053 Uiso 1 1 calc R U . . .
H2B H 0.878164 1.177998 0.063536 0.053 Uiso 1 1 calc R U . . .
H2C H 0.97786 1.120176 0.103242 0.053 Uiso 1 1 calc R U . . .
N3 N 0.4455(12) 0.698(2) 0.1690(7) 0.025(3) Uani 1 1 d . . . . .
H3A H 0.481122 0.791504 0.165177 0.038 Uiso 1 1 calc R U . . .
H3B H 0.414879 0.703596 0.200757 0.038 Uiso 1 1 calc R U . . .
H3C H 0.392987 0.681589 0.136768 0.038 Uiso 1 1 calc R U . . .
N4 N 0.7033(19) 0.634(3) -0.0543(7) 0.049(5) Uani 1 1 d D . . . .
H4C H 0.661178 0.605974 -0.089023 0.058 Uiso 0.55(3) 1 calc R U P A 1
H4D H 0.752128 0.554486 -0.042019 0.058 Uiso 0.55(3) 1 calc R U P A 1
H4E H 0.738952 0.727884 -0.058553 0.058 Uiso 0.55(3) 1 calc R U P A 1
H4F H 0.774299 0.61981 -0.055557 0.058 Uiso 0.45(3) 1 calc R U P A 2
H4G H 0.672297 0.702115 -0.083474 0.058 Uiso 0.45(3) 1 calc R U P A 2
H4H H 0.668555 0.537303 -0.058758 0.058 Uiso 0.45(3) 1 calc R U P A 2
N5 N 0.1189(14) 0.680(3) 0.2751(7) 0.034(4) Uani 1 1 d . . . . .
H5A H 0.108291 0.77648 0.291622 0.05 Uiso 1 1 calc R U . . .
H5B H 0.072627 0.670993 0.240182 0.05 Uiso 1 1 calc R U . . .
H5C H 0.188365 0.673817 0.269919 0.05 Uiso 1 1 calc R U . . .
N6 N 0.3865(14) 0.974(3) 0.4477(7) 0.038(5) Uani 1 1 d . . . . .
H6A H 0.457567 0.962233 0.446094 0.057 Uiso 1 1 calc R U . . .
H6B H 0.376105 1.072043 0.463216 0.057 Uiso 1 1 calc R U . . .
H6C H 0.345343 0.966981 0.411258 0.057 Uiso 1 1 calc R U . . .
O1 O 0.9118(15) 0.981(3) 0.4307(9) 0.060(6) Uani 1 1 d . . . . .
H1 H 0.925654 0.900918 0.411469 0.09 Uiso 1 1 calc R U . . .
O2 O 0.7749(17) 1.167(2) 0.4232(8) 0.051(5) Uani 1 1 d . . . . .
O3 O 0.676(3) 0.461(4) 0.2465(13) 0.138(15) Uani 1 1 d . U . . .
H3 H 0.688049 0.458718 0.282872 0.207 Uiso 1 1 calc R U . . .
O4 O 0.6342(13) 0.730(2) 0.2480(7) 0.042(4) Uani 1 1 d . . . . .
O5 O -0.0386(11) 0.468(2) 0.3674(7) 0.040(4) Uani 1 1 d . . . . .
H5 H -0.008347 0.378516 0.364569 0.06 Uiso 1 1 calc R U . . .
O6A O -0.053(3) 0.714(5) 0.3285(16) 0.042(6) Uani 0.52(3) 1 d . U P . .
O6B O -0.091(3) 0.659(5) 0.2933(15) 0.042(6) Uani 0.48(3) 1 d . . P . .
O7 O 0.7488(12) 0.493(2) 0.3734(7) 0.038(4) Uani 1 1 d G . . . .
H7A H 0.747333 0.572033 0.39755 0.058 Uiso 1 1 d G U . . .
H7B H 0.815349 0.474756 0.370315 0.058 Uiso 1 1 d G U . . .
BR1 Br 0.47539(19) 0.2788(4) 0.35392(11) 0.0441(6) Uani 1 1 d . . . . .
BR2 Br 0.23812(16) 0.4416(3) 0.17903(9) 0.0287(4) Uani 1 1 d . . . . .
BR3 Br 0.49635(16) 0.0989(3) 0.17231(9) 0.0309(5) Uani 1 1 d . . . . .
BR4 Br 0.39368(16) -0.1984(3) 0.30027(8) 0.0268(4) Uani 1 1 d . . . . .
BR5 Br 0.15347(18) 0.0935(3) 0.32681(10) 0.0335(5) Uani 1 1 d . . . . .
BR6 Br 0.15225(18) 0.9527(3) 0.15525(9) 0.0341(5) Uani 1 1 d . . . . .
BR7A Br -0.0767(4) 0.5628(9) 0.1680(9) 0.029(3) Uani 0.52(4) 1 d . . P . .
BR7B Br -0.0839(6) 0.5808(9) 0.1392(11) 0.031(3) Uani 0.48(4) 1 d . . P . .
BR8 Br -0.0489(2) 0.8511(3) -0.00656(10) 0.0459(6) Uani 1 1 d . . . . .
BR9 Br 0.2914(3) 0.7056(4) 0.02706(11) 0.0526(7) Uani 1 1 d . . . . .
BR10 Br 0.63690(18) 0.7706(3) 0.45122(9) 0.0367(5) Uani 1 1 d . . . . .
PB1 Pb 0.32560(5) 0.12615(9) 0.25744(3) 0.0218(2) Uani 1 1 d . . . . .
PB2 Pb 0.09631(6) 0.64309(11) 0.08887(3) 0.0330(2) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.506 '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
O2 C1 O1 123(2) . .
O2 C1 C2 124(2) . .
O1 C1 C2 112(2) . .
N1 C2 C1 107.7(16) . .
N1 C2 C3 111.2(18) . .
C1 C2 C3 107.1(19) . .
N1 C2 H2 110.3 . .
C1 C2 H2 110.3 . .
C3 C2 H2 110.3 . .
C4 C3 C2 116(2) . .
C4 C3 H3D 108.3 . .
C2 C3 H3D 108.3 . .
C4 C3 H3E 108.3 . .
C2 C3 H3E 108.3 . .
H3D C3 H3E 107.4 . .
C3 C4 C5 110(2) . .
C3 C4 H4A 109.7 . .
C5 C4 H4A 109.7 . .
C3 C4 H4B 109.7 . .
C5 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C6 109.6(19) . .
C4 C5 H5D 109.7 . .
C6 C5 H5D 109.7 . .
C4 C5 H5E 109.7 . .
C6 C5 H5E 109.7 . .
H5D C5 H5E 108.2 . .
N2 C6 C5 108.4(19) . .
N2 C6 H6D 110 . .
C5 C6 H6D 110 . .
N2 C6 H6E 110 . .
C5 C6 H6E 110 . .
H6D C6 H6E 108.4 . .
O4 C7 O3 127(2) . .
O4 C7 C8 124(3) . .
O3 C7 C8 109(3) . .
N3 C8 C7 106.9(18) . .
N3 C8 C9 109.9(17) . .
C7 C8 C9 114(2) . .
N3 C8 H8 108.7 . .
C7 C8 H8 108.7 . .
C9 C8 H8 108.7 . .
C10 C9 C8 114(2) . .
C10 C9 H9A 108.8 . .
C8 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
C8 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 C11A 126(3) . .
C9 C10 C11B 99(3) . .
C9 C10 H10A 105.9 . .
C11A C10 H10A 105.9 . .
C9 C10 H10B 105.9 . .
C11A C10 H10B 105.9 . .
H10A C10 H10B 106.2 . .
C9 C10 H10C 112 . .
C11B C10 H10C 112 . .
C9 C10 H10D 112 . .
C11B C10 H10D 112 . .
H10C C10 H10D 109.7 . .
C12A C11A C10 106(3) . .
C12A C11A H11A 110.6 . .
C10 C11A H11A 110.6 . .
C12A C11A H11B 110.6 . .
C10 C11A H11B 110.6 . .
H11A C11A H11B 108.7 . .
C12B C11B C10 105(3) . .
C12B C11B H11C 110.7 . .
C10 C11B H11C 110.7 . .
C12B C11B H11D 110.7 . .
C10 C11B H11D 110.7 . .
H11C C11B H11D 108.8 . .
C11A C12A N4 110(2) . .
C11A C12A H12A 109.6 . .
N4 C12A H12A 109.6 . .
C11A C12A H12B 109.6 . .
N4 C12A H12B 109.6 . .
H12A C12A H12B 108.1 . .
C11B C12B N4 104(3) . .
C11B C12B H12C 111 . .
N4 C12B H12C 111 . .
C11B C12B H12D 111 . .
N4 C12B H12D 111 . .
H12C C12B H12D 109 . .
O6A C13 O5 117(2) . .
O6A C13 O6B 43(2) . .
O5 C13 O6B 121(2) . .
O6A C13 C14 120(2) . .
O5 C13 C14 116(2) . .
O6B C13 C14 120(2) . .
N5 C14 C13 109.3(18) . .
N5 C14 C15 109.1(19) . .
C13 C14 C15 115.6(18) . .
N5 C14 H14 107.5 . .
C13 C14 H14 107.5 . .
C15 C14 H14 107.5 . .
C16 C15 C14 113.4(18) . .
C16 C15 H15A 108.9 . .
C14 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C14 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C15 C16 C17 111.7(19) . .
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C16 C17 C18 112.6(19) . .
C16 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N6 C18 C17 113.6(17) . .
N6 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
N6 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C2 N1 H1A 109.5 . .
C2 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C2 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C6 N2 H2A 109.5 . .
C6 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C6 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C8 N3 H3A 109.5 . .
C8 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C8 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C12A N4 H4C 109.5 . .
C12A N4 H4D 109.5 . .
H4C N4 H4D 109.5 . .
C12A N4 H4E 109.5 . .
H4C N4 H4E 109.5 . .
H4D N4 H4E 109.5 . .
C12B N4 H4F 109.5 . .
C12B N4 H4G 109.5 . .
H4F N4 H4G 109.5 . .
C12B N4 H4H 109.5 . .
H4F N4 H4H 109.5 . .
H4G N4 H4H 109.5 . .
C14 N5 H5A 109.5 . .
C14 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C14 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C18 N6 H6A 109.5 . .
C18 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
C18 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
C1 O1 H1 109.5 . .
C7 O3 H3 109.5 . .
C13 O5 H5 109.5 . .
O6B O6A C13 73(4) . .
O6A O6B C13 64(3) . .
H7A O7 H7B 109.5 . .
PB2 BR2 PB1 159.06(8) . .
PB2 BR6 PB1 144.56(9) . 1_565
BR7B BR7A PB2 49.4(8) . .
BR7A BR7B PB2 120.0(10) . .
PB2 BR8 PB2 153.96(11) 2 .
BR1 PB1 BR4 91.69(7) . .
BR1 PB1 BR5 92.39(7) . .
BR4 PB1 BR5 85.63(6) . .
BR1 PB1 BR3 95.99(7) . .
BR4 PB1 BR3 87.92(5) . .
BR5 PB1 BR3 169.57(7) . .
BR1 PB1 BR6 177.13(7) . 1_545
BR4 PB1 BR6 87.53(6) . 1_545
BR5 PB1 BR6 84.80(6) . 1_545
BR3 PB1 BR6 86.75(6) . 1_545
BR1 PB1 BR2 100.72(7) . .
BR4 PB1 BR2 165.85(6) . .
BR5 PB1 BR2 100.49(6) . .
BR3 PB1 BR2 84.07(5) . .
BR6 PB1 BR2 80.40(6) 1_545 .
BR7B PB2 BR2 91.0(4) . .
BR7B PB2 BR6 93.6(2) . .
BR2 PB2 BR6 93.54(6) . .
BR7B PB2 BR8 92.9(3) . 2_545
BR2 PB2 BR8 91.25(7) . 2_545
BR6 PB2 BR8 171.90(8) . 2_545
BR7B PB2 BR8 89.8(4) . .
BR2 PB2 BR8 179.00(7) . .
BR6 PB2 BR8 86.95(7) . .
BR8 PB2 BR8 88.17(3) 2_545 .
BR7B PB2 BR9 177.3(4) . .
BR2 PB2 BR9 90.46(6) . .
BR6 PB2 BR9 88.67(7) . .
BR8 PB2 BR9 84.76(8) 2_545 .
BR8 PB2 BR9 88.68(8) . .
BR7B PB2 BR7A 10.6(2) . .
BR2 PB2 BR7A 81.5(3) . .
BR6 PB2 BR7A 89.47(15) . .
BR8 PB2 BR7A 97.71(16) 2_545 .
BR8 PB2 BR7A 99.4(3) . .
BR9 PB2 BR7A 171.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.20(3) .
C1 O1 1.35(3) .
C1 C2 1.51(3) .
C2 N1 1.50(2) .
C2 C3 1.53(3) .
C2 H2 0.98 .
C3 C4 1.52(3) .
C3 H3D 0.97 .
C3 H3E 0.97 .
C4 C5 1.53(3) .
C4 H4A 0.97 .
C4 H4B 0.97 .
C5 C6 1.55(3) .
C5 H5D 0.97 .
C5 H5E 0.97 .
C6 N2 1.48(3) .
C6 H6D 0.97 .
C6 H6E 0.97 .
C7 O4 1.16(4) .
C7 O3 1.33(4) .
C7 C8 1.52(3) .
C8 N3 1.51(3) .
C8 C9 1.56(3) .
C8 H8 0.98 .
C9 C10 1.53(4) .
C9 H9A 0.97 .
C9 H9B 0.97 .
C10 C11A 1.54(4) .
C10 C11B 1.70(5) .
C10 H10A 0.97 .
C10 H10B 0.97 .
C10 H10C 0.97 .
C10 H10D 0.97 .
C11A C12A 1.45(5) .
C11A H11A 0.97 .
C11A H11B 0.97 .
C11B C12B 1.40(7) .
C11B H11C 0.97 .
C11B H11D 0.97 .
C12A N4 1.51(2) .
C12A H12A 0.97 .
C12A H12B 0.97 .
C12B N4 1.46(2) .
C12B H12C 0.97 .
C12B H12D 0.97 .
C13 O6A 1.26(4) .
C13 O5 1.29(3) .
C13 O6B 1.35(4) .
C13 C14 1.49(3) .
C14 N5 1.45(3) .
C14 C15 1.57(3) .
C14 H14 0.98 .
C15 C16 1.51(3) .
C15 H15A 0.97 .
C15 H15B 0.97 .
C16 C17 1.53(3) .
C16 H16A 0.97 .
C16 H16B 0.97 .
C17 C18 1.55(4) .
C17 H17A 0.97 .
C17 H17B 0.97 .
C18 N6 1.48(3) .
C18 H18A 0.97 .
C18 H18B 0.97 .
N1 H1A 0.89 .
N1 H1B 0.89 .
N1 H1C 0.89 .
N2 H2A 0.89 .
N2 H2B 0.89 .
N2 H2C 0.89 .
N3 H3A 0.89 .
N3 H3B 0.89 .
N3 H3C 0.89 .
N4 H4C 0.89 .
N4 H4D 0.89 .
N4 H4E 0.89 .
N4 H4F 0.89 .
N4 H4G 0.89 .
N4 H4H 0.89 .
N5 H5A 0.89 .
N5 H5B 0.89 .
N5 H5C 0.89 .
N6 H6A 0.89 .
N6 H6B 0.89 .
N6 H6C 0.89 .
O1 H1 0.82 .
O3 H3 0.82 .
O5 H5 0.82 .
O6A O6B 0.96(5) .
O7 H7A 0.8501 .
O7 H7B 0.8501 .
BR1 PB1 2.866(2) .
BR2 PB2 2.925(2) .
BR2 PB1 3.184(2) .
BR3 PB1 3.159(2) .
BR4 PB1 2.869(2) .
BR5 PB1 2.9135(19) .
BR6 PB2 2.941(2) .
BR6 PB1 3.169(2) 1_565
BR7A BR7B 0.666(6) .
BR7A PB2 3.139(16) .
BR7B PB2 2.752(12) .
BR8 PB2 3.010(3) 2
BR8 PB2 3.045(2) .
BR9 PB2 3.073(4) .
PB1 BR6 3.169(2) 1_545
PB2 BR8 3.010(3) 2_545
