#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103412.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_7103412
loop_
_publ_author_name
'Frey, Guido D'
'Song, Maoying'
'Bourg, Jean-Baptiste'
'Donnadieu, Bruno'
'Soleilhavoup, Michele'
'Bertrand, Guy'
_publ_section_title
;
 A persistent P,N-heterocyclic carbene.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4711
_journal_page_last               4713
_journal_paper_doi               10.1039/b812333k
_journal_year                    2008
_chemical_formula_moiety         'C47 H79 Br2 Li N O3 P'
_chemical_formula_sum            'C47 H79 Br2 Li N O3 P'
_chemical_formula_weight         903.84
_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                99.990(2)
_cell_angle_beta                 108.109(2)
_cell_angle_gamma                97.624(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9613(13)
_cell_length_b                   14.7848(18)
_cell_length_c                   16.2547(19)
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.2
_cell_volume                     2416.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_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            14058
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4014
_reflns_number_total             6875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812333k.txt
_cod_data_source_block           3c'
_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_sg_symbol_H-M      P-1
_cod_database_code               7103412
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
Br1A Br 0.2207(6) 0.7335(3) 1.0216(3) 0.0341(14) Uani 0.50 1 d P A 1
Br2A Br 0.2321(7) 0.6347(6) 0.7583(5) 0.0673(19) Uani 0.50 1 d P A 1
Br1B Br 0.2106(6) 0.7300(4) 1.0205(3) 0.053(2) Uani 0.50 1 d P A 2
Br2B Br 0.2149(6) 0.6385(6) 0.7547(5) 0.0406(12) Uani 0.50 1 d P A 2
P1A P 0.2484(2) 0.29168(13) 0.32885(12) 0.0213(5) Uani 0.80 1 d PD B 1
C1A C 0.1484(5) 0.1817(3) 0.2958(3) 0.0243(13) Uani 0.80 1 d P B 1
C2A C 0.1345(8) 0.3619(5) 0.2741(4) 0.0324(19) Uani 0.80 1 d PD B 1
H2A H 0.0614 0.3614 0.2987 0.039 Uiso 0.80 1 calc PR B 1
C3A C 0.0811(8) 0.3024(5) 0.1769(4) 0.034(2) Uani 0.80 1 d PD B 1
H3A1 H 0.0340 0.3404 0.1380 0.041 Uiso 0.80 1 calc PR B 1
H3A2 H 0.1568 0.2902 0.1588 0.041 Uiso 0.80 1 calc PR B 1
C4A C -0.0117(10) 0.2074(5) 0.1596(6) 0.040(3) Uani 0.80 1 d PD B 1
H4A1 H -0.0931 0.2182 0.1706 0.048 Uiso 0.80 1 calc PR B 1
H4A2 H -0.0355 0.1737 0.0969 0.048 Uiso 0.80 1 calc PR B 1
C35A C 0.1928(8) 0.4597(4) 0.2802(5) 0.047(2) Uani 0.80 1 d P B 1
H35A H 0.2586 0.4604 0.2509 0.070 Uiso 0.80 1 calc PR B 1
H35B H 0.2344 0.4923 0.3429 0.070 Uiso 0.80 1 calc PR B 1
H35C H 0.1240 0.4913 0.2509 0.070 Uiso 0.80 1 calc PR B 1
N1A N 0.0544(4) 0.1495(3) 0.2196(3) 0.0261(11) Uani 0.80 1 d PD B 1
P1B P 0.1858(10) 0.3015(4) 0.3490(4) 0.039(2) Uani 0.20 1 d PD B 2
C1B C 0.1484(5) 0.1817(3) 0.2958(3) 0.0243(13) Uani 0.20 1 d P B 2
C2B C 0.189(3) 0.358(2) 0.2569(14) 0.027(9) Uiso 0.20 1 d PD B 2
H2B1 H 0.2141 0.4272 0.2756 0.032 Uiso 0.20 1 calc PR B 2
H2B2 H 0.2446 0.3330 0.2240 0.032 Uiso 0.20 1 calc PR B 2
C3B C 0.040(3) 0.322(2) 0.206(3) 0.077(16) Uiso 0.20 1 d PD B 2
H3B1 H -0.0096 0.3252 0.2477 0.093 Uiso 0.20 1 calc PR B 2
H3B2 H 0.0062 0.3576 0.1612 0.093 Uiso 0.20 1 calc PR B 2
C4B C 0.033(3) 0.2182(17) 0.1619(17) 0.000(9) Uiso 0.20 1 d PD B 2
H4B H -0.0617 0.1967 0.1243 0.000 Uiso 0.20 1 calc PR B 2
C35B C 0.093(4) 0.214(3) 0.102(3) 0.089(13) Uiso 0.20 1 d P B 2
H35D H 0.1871 0.2361 0.1324 0.134 Uiso 0.20 1 calc PR B 2
H35E H 0.0593 0.2536 0.0612 0.134 Uiso 0.20 1 calc PR B 2
H35F H 0.0754 0.1490 0.0687 0.134 Uiso 0.20 1 calc PR B 2
N1B N 0.0544(4) 0.1495(3) 0.2196(3) 0.0261(11) Uani 0.20 1 d PD B 2
C11 C 0.3244(5) 0.3113(3) 0.4509(3) 0.0259(13) Uani 1 1 d . . .
C5 C -0.0004(6) 0.0485(3) 0.1872(3) 0.0296(14) Uani 1 1 d . . .
C6 C -0.1255(6) 0.0148(4) 0.1871(3) 0.0287(14) Uani 1 1 d . B .
C7 C -0.1720(6) -0.0810(4) 0.1553(4) 0.0397(16) Uani 1 1 d . . .
H7 H -0.2570 -0.1075 0.1532 0.048 Uiso 1 1 calc R B .
C8 C -0.0969(6) -0.1384(4) 0.1265(4) 0.0388(16) Uani 1 1 d . B .
H8 H -0.1309 -0.2038 0.1059 0.047 Uiso 1 1 calc R . .
C9 C 0.0256(6) -0.1033(4) 0.1269(3) 0.0352(15) Uani 1 1 d . . .
H9 H 0.0747 -0.1448 0.1065 0.042 Uiso 1 1 calc R B .
C10 C 0.0792(5) -0.0076(4) 0.1568(3) 0.0271(14) Uani 1 1 d . B .
C12 C 0.4591(6) 0.3110(3) 0.4753(3) 0.0270(13) Uani 1 1 d . B .
C13 C 0.5239(5) 0.3013(3) 0.5620(3) 0.0259(13) Uani 1 1 d . . .
H13 H 0.6142 0.2987 0.5784 0.031 Uiso 1 1 calc R B .
C14 C 0.4637(6) 0.2954(3) 0.6244(3) 0.0256(13) Uani 1 1 d . B .
C15 C 0.3331(6) 0.3023(3) 0.5996(3) 0.0303(14) Uani 1 1 d . . .
H15 H 0.2914 0.3011 0.6427 0.036 Uiso 1 1 calc R B .
C16 C 0.2587(5) 0.3109(3) 0.5153(3) 0.0275(13) Uani 1 1 d . B .
C17 C -0.2075(6) 0.0758(4) 0.2197(4) 0.0394(16) Uani 1 1 d . . .
H17 H -0.1536 0.1407 0.2436 0.047 Uiso 1 1 calc R B .
C18 C -0.3311(6) 0.0802(4) 0.1437(4) 0.0472(17) Uani 1 1 d . B .
H18A H -0.3053 0.1068 0.0990 0.071 Uiso 1 1 calc R . .
H18B H -0.3829 0.1197 0.1676 0.071 Uiso 1 1 calc R . .
H18C H -0.3837 0.0168 0.1162 0.071 Uiso 1 1 calc R . .
C19 C -0.2448(6) 0.0457(4) 0.2955(4) 0.0521(18) Uani 1 1 d . B .
H19A H -0.3024 -0.0163 0.2733 0.078 Uiso 1 1 calc R . .
H19B H -0.2904 0.0911 0.3186 0.078 Uiso 1 1 calc R . .
H19C H -0.1653 0.0430 0.3432 0.078 Uiso 1 1 calc R . .
C20 C 0.2129(5) 0.0300(4) 0.1558(3) 0.0287(14) Uani 1 1 d . . .
H20 H 0.2309 0.0999 0.1752 0.034 Uiso 1 1 calc R B .
C21 C 0.2212(6) 0.0041(4) 0.0628(3) 0.0418(16) Uani 1 1 d . B .
H21A H 0.3061 0.0353 0.0632 0.063 Uiso 1 1 calc R . .
H21B H 0.1508 0.0244 0.0206 0.063 Uiso 1 1 calc R . .
H21C H 0.2121 -0.0639 0.0450 0.063 Uiso 1 1 calc R . .
C22 C 0.3178(6) -0.0065(4) 0.2201(4) 0.0397(16) Uani 1 1 d . B .
H22A H 0.3106 0.0079 0.2794 0.060 Uiso 1 1 calc R . .
H22B H 0.4045 0.0236 0.2227 0.060 Uiso 1 1 calc R . .
H22C H 0.3056 -0.0745 0.1995 0.060 Uiso 1 1 calc R . .
C23 C 0.1181(5) 0.3249(4) 0.5014(3) 0.0317(14) Uani 1 1 d . . .
C24 C 0.0851(6) 0.3313(5) 0.5869(4) 0.066(2) Uani 1 1 d . B .
H24A H 0.0866 0.2713 0.6046 0.099 Uiso 1 1 calc R . .
H24B H -0.0023 0.3460 0.5765 0.099 Uiso 1 1 calc R . .
H24C H 0.1499 0.3809 0.6343 0.099 Uiso 1 1 calc R . .
C25 C 0.1036(7) 0.4195(4) 0.4774(4) 0.0577(19) Uani 1 1 d . B .
H25A H 0.0113 0.4248 0.4608 0.087 Uiso 1 1 calc R . .
H25B H 0.1340 0.4241 0.4273 0.087 Uiso 1 1 calc R . .
H25C H 0.1561 0.4703 0.5287 0.087 Uiso 1 1 calc R . .
C26 C 0.0140(6) 0.2450(4) 0.4302(4) 0.0574(19) Uani 1 1 d . B .
H26A H 0.0312 0.1844 0.4425 0.086 Uiso 1 1 calc R . .
H26B H 0.0179 0.2483 0.3713 0.086 Uiso 1 1 calc R . .
H26C H -0.0733 0.2515 0.4315 0.086 Uiso 1 1 calc R . .
C27 C 0.5458(6) 0.3241(4) 0.4166(3) 0.0310(14) Uani 1 1 d . . .
C28 C 0.5313(5) 0.4142(4) 0.3822(3) 0.0351(15) Uani 1 1 d . B .
H28A H 0.5521 0.4676 0.4327 0.053 Uiso 1 1 calc R . .
H28B H 0.4411 0.4079 0.3427 0.053 Uiso 1 1 calc R . .
H28C H 0.5915 0.4243 0.3495 0.053 Uiso 1 1 calc R . .
C29 C 0.5227(7) 0.2381(4) 0.3422(4) 0.0516(19) Uani 1 1 d . B .
H29A H 0.5874 0.2474 0.3128 0.077 Uiso 1 1 calc R . .
H29B H 0.4344 0.2289 0.2988 0.077 Uiso 1 1 calc R . .
H29C H 0.5314 0.1826 0.3674 0.077 Uiso 1 1 calc R . .
C30 C 0.6925(6) 0.3394(4) 0.4694(4) 0.0488(18) Uani 1 1 d . B .
H30A H 0.7120 0.2828 0.4901 0.073 Uiso 1 1 calc R . .
H30B H 0.7162 0.3924 0.5207 0.073 Uiso 1 1 calc R . .
H30C H 0.7431 0.3528 0.4312 0.073 Uiso 1 1 calc R . .
C31 C 0.5354(5) 0.2845(4) 0.7172(3) 0.0289(14) Uani 1 1 d . . .
C32 C 0.6760(6) 0.2724(4) 0.7298(4) 0.0416(16) Uani 1 1 d . B .
H32A H 0.6751 0.2168 0.6868 0.062 Uiso 1 1 calc R . .
H32B H 0.7180 0.2649 0.7902 0.062 Uiso 1 1 calc R . .
H32C H 0.7249 0.3279 0.7205 0.062 Uiso 1 1 calc R . .
C33 C 0.5397(6) 0.3706(4) 0.7846(3) 0.0491(18) Uani 1 1 d . B .
H33A H 0.5849 0.4262 0.7731 0.074 Uiso 1 1 calc R . .
H33B H 0.5867 0.3639 0.8446 0.074 Uiso 1 1 calc R . .
H33C H 0.4501 0.3774 0.7798 0.074 Uiso 1 1 calc R . .
C34 C 0.4656(6) 0.1973(4) 0.7351(4) 0.0507(18) Uani 1 1 d . B .
H34A H 0.3783 0.2056 0.7348 0.076 Uiso 1 1 calc R . .
H34B H 0.5165 0.1880 0.7933 0.076 Uiso 1 1 calc R . .
H34C H 0.4574 0.1424 0.6888 0.076 Uiso 1 1 calc R . .
O1 O 0.4660(4) 0.6372(3) 0.9705(2) 0.0414(11) Uani 1 1 d . A .
C101 C 0.5461(6) 0.7291(4) 0.9986(4) 0.057(2) Uani 1 1 d . . .
H10A H 0.6196 0.7351 1.0545 0.068 Uiso 1 1 calc R . .
H10B H 0.4941 0.7773 1.0080 0.068 Uiso 1 1 calc R . .
C102 C 0.5957(7) 0.7388(4) 0.9237(4) 0.0569(19) Uani 1 1 d . . .
H10C H 0.5329 0.7614 0.8773 0.068 Uiso 1 1 calc R . .
H10D H 0.6816 0.7824 0.9454 0.068 Uiso 1 1 calc R . .
C103 C 0.6078(8) 0.6410(5) 0.8894(5) 0.067(2) Uani 1 1 d . . .
H10E H 0.5759 0.6253 0.8235 0.081 Uiso 1 1 calc R . .
H10F H 0.7004 0.6343 0.9112 0.081 Uiso 1 1 calc R . .
C104 C 0.5268(6) 0.5785(4) 0.9227(4) 0.0532(19) Uani 1 1 d . . .
H10G H 0.4597 0.5318 0.8726 0.064 Uiso 1 1 calc R . .
H10H H 0.5822 0.5449 0.9624 0.064 Uiso 1 1 calc R . .
O2 O 0.2113(4) 0.4924(3) 0.9099(2) 0.0484(11) Uani 1 1 d . A .
C201 C 0.1886(7) 0.4172(4) 0.8349(4) 0.0537(19) Uani 1 1 d . . .
H20A H 0.2439 0.3711 0.8521 0.064 Uiso 1 1 calc R . .
H20B H 0.2095 0.4414 0.7868 0.064 Uiso 1 1 calc R . .
C202 C 0.0510(7) 0.3740(5) 0.8057(5) 0.070(2) Uani 1 1 d . . .
H20C H 0.0374 0.3052 0.7849 0.084 Uiso 1 1 calc R . .
H20D H -0.0017 0.3999 0.7573 0.084 Uiso 1 1 calc R . .
C203 C 0.0171(10) 0.3989(7) 0.8873(6) 0.151(6) Uani 1 1 d . . .
H20E H -0.0666 0.4212 0.8728 0.181 Uiso 1 1 calc R . .
H20F H 0.0065 0.3430 0.9122 0.181 Uiso 1 1 calc R . .
C204 C 0.1168(7) 0.4689(5) 0.9494(4) 0.064(2) Uani 1 1 d . . .
H20G H 0.1571 0.4462 1.0035 0.077 Uiso 1 1 calc R . .
H20H H 0.0812 0.5246 0.9665 0.077 Uiso 1 1 calc R . .
Li1 Li 0.2767(10) 0.6247(7) 0.9143(6) 0.038(2) Uani 1 1 d . . .
O3 O 0.1623(5) 1.0358(3) 0.4149(3) 0.0588(13) Uani 1 1 d . . .
C301 C 0.2789(7) 1.0466(5) 0.4879(4) 0.062(2) Uani 1 1 d . . .
H30D H 0.2634 1.0650 0.5448 0.074 Uiso 1 1 calc R . .
H30E H 0.3486 1.0951 0.4856 0.074 Uiso 1 1 calc R . .
C302 C 0.3165(7) 0.9530(5) 0.4791(5) 0.062(2) Uani 1 1 d . . .
H30F H 0.3703 0.9464 0.4403 0.074 Uiso 1 1 calc R . .
H30G H 0.3656 0.9425 0.5379 0.074 Uiso 1 1 calc R . .
C303 C 0.1881(7) 0.8875(5) 0.4382(5) 0.068(2) Uani 1 1 d . . .
H30H H 0.1939 0.8322 0.3965 0.081 Uiso 1 1 calc R . .
H30I H 0.1586 0.8659 0.4845 0.081 Uiso 1 1 calc R . .
C304 C 0.0972(8) 0.9412(4) 0.3906(5) 0.076(3) Uani 1 1 d . . .
H30J H 0.0713 0.9171 0.3256 0.092 Uiso 1 1 calc R . .
H30K H 0.0172 0.9353 0.4070 0.092 Uiso 1 1 calc R . .
H1 H 0.1554 0.1264 0.3320 0.092 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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
C1A P1A C2A 101.3(3) . . ?
C1A P1A C11 104.9(2) . . ?
C2A P1A C11 123.5(3) . . ?
N1A C1A P1A 124.9(4) . . ?
C35A C2A C3A 112.4(6) . . ?
C35A C2A P1A 115.9(6) . . ?
C3A C2A P1A 100.7(4) . . ?
C4A C3A C2A 116.4(7) . . ?
N1A C4A C3A 109.7(6) . . ?
C1A N1A C5 120.6(4) . . ?
C1A N1A C4A 125.7(5) . . ?
C5 N1A C4A 113.6(5) . . ?
C11 P1B C2B 125.9(10) . . ?
C3B C2B P1B 93(2) . . ?
C4B C3B C2B 103(3) . . ?
C35B C4B C3B 111(3) . . ?
C12 C11 C16 120.8(5) . . ?
C12 C11 P1B 137.9(5) . . ?
C16 C11 P1B 101.0(5) . . ?
C12 C11 P1A 110.8(4) . . ?
C16 C11 P1A 127.5(4) . . ?
P1B C11 P1A 27.2(3) . . ?
C6 C5 C10 124.8(5) . . ?
C6 C5 N1A 118.8(5) . . ?
C10 C5 N1A 116.4(5) . . ?
C7 C6 C5 116.1(5) . . ?
C7 C6 C17 120.3(5) . . ?
C5 C6 C17 123.6(5) . . ?
C8 C7 C6 121.1(6) . . ?
C9 C8 C7 121.7(5) . . ?
C8 C9 C10 120.9(5) . . ?
C9 C10 C5 115.5(5) . . ?
C9 C10 C20 120.3(5) . . ?
C5 C10 C20 124.2(5) . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C27 126.2(5) . . ?
C13 C12 C27 116.3(5) . . ?
C14 C13 C12 123.8(5) . . ?
C13 C14 C15 116.9(5) . . ?
C13 C14 C31 122.8(5) . . ?
C15 C14 C31 120.3(5) . . ?
C14 C15 C16 124.3(5) . . ?
C15 C16 C11 116.5(5) . . ?
C15 C16 C23 117.2(5) . . ?
C11 C16 C23 126.1(5) . . ?
C6 C17 C19 112.4(5) . . ?
C6 C17 C18 111.8(4) . . ?
C19 C17 C18 110.4(5) . . ?
C10 C20 C22 110.9(4) . . ?
C10 C20 C21 111.7(5) . . ?
C22 C20 C21 109.2(4) . . ?
C25 C23 C24 104.5(5) . . ?
C25 C23 C16 109.5(5) . . ?
C24 C23 C16 112.2(5) . . ?
C25 C23 C26 110.4(5) . . ?
C24 C23 C26 106.8(5) . . ?
C16 C23 C26 113.0(4) . . ?
C29 C27 C30 103.5(5) . . ?
C29 C27 C28 112.8(4) . . ?
C30 C27 C28 103.9(4) . . ?
C29 C27 C12 113.4(4) . . ?
C30 C27 C12 112.5(4) . . ?
C28 C27 C12 110.2(4) . . ?
C33 C31 C14 109.3(4) . . ?
C33 C31 C32 108.3(5) . . ?
C14 C31 C32 112.3(4) . . ?
C33 C31 C34 109.8(5) . . ?
C14 C31 C34 110.1(4) . . ?
C32 C31 C34 106.9(5) . . ?
C104 O1 C101 107.0(4) . . ?
C104 O1 Li1 115.7(4) . . ?
C101 O1 Li1 118.1(5) . . ?
O1 C101 C102 104.4(5) . . ?
C103 C102 C101 102.9(5) . . ?
C104 C103 C102 106.5(5) . . ?
O1 C104 C103 106.6(5) . . ?
C204 O2 C201 107.1(5) . . ?
C204 O2 Li1 120.3(5) . . ?
C201 O2 Li1 123.7(4) . . ?
O2 C201 C202 106.4(5) . . ?
C201 C202 C203 102.9(6) . . ?
C204 C203 C202 109.1(6) . . ?
C203 C204 O2 107.7(5) . . ?
O1 Li1 O2 101.9(5) . . ?
O1 Li1 Br1A 103.0(4) . . ?
O2 Li1 Br1A 112.6(4) . . ?
O1 Li1 Br1B 105.1(4) . . ?
O2 Li1 Br1B 110.7(4) . . ?
Br1A Li1 Br1B 2.5(3) . . ?
O1 Li1 Br2A 108.1(4) . . ?
O2 Li1 Br2A 105.5(4) . . ?
Br1A Li1 Br2A 123.5(4) . . ?
Br1B Li1 Br2A 123.4(4) . . ?
O1 Li1 Br2B 112.1(4) . . ?
O2 Li1 Br2B 105.8(4) . . ?
Br1A Li1 Br2B 120.1(4) . . ?
Br1B Li1 Br2B 119.8(4) . . ?
Br2A Li1 Br2B 4.4(2) . . ?
C304 O3 C301 108.5(5) . . ?
O3 C301 C302 105.3(5) . . ?
C303 C302 C301 102.7(6) . . ?
C304 C303 C302 105.6(6) . . ?
O3 C304 C303 107.6(6) . . ?
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
Br1A Li1 2.441(10) . ?
Br2A Li1 2.465(12) . ?
Br1B Li1 2.464(9) . ?
Br2B Li1 2.522(12) . ?
P1A C1A 1.730(5) . ?
P1A C2A 1.845(6) . ?
P1A C11 1.851(5) . ?
C1A N1A 1.302(6) . ?
C2A C35A 1.473(9) . ?
C2A C3A 1.555(6) . ?
C3A C4A 1.548(6) . ?
C4A N1A 1.490(7) . ?
N1A C5 1.470(6) . ?
P1B C11 1.835(10) . ?
P1B C2B 1.845(8) . ?
C2B C3B 1.553(7) . ?
C3B C4B 1.552(7) . ?
C4B C35B 1.33(4) . ?
C11 C12 1.406(7) . ?
C11 C16 1.442(7) . ?
C5 C6 1.394(7) . ?
C5 C10 1.418(7) . ?
C6 C7 1.387(7) . ?
C6 C17 1.499(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.371(7) . ?
C9 C10 1.396(7) . ?
C10 C20 1.503(7) . ?
C12 C13 1.409(7) . ?
C12 C27 1.559(7) . ?
C13 C14 1.380(6) . ?
C14 C15 1.384(7) . ?
C14 C31 1.517(7) . ?
C15 C16 1.398(7) . ?
C16 C23 1.534(7) . ?
C17 C19 1.529(7) . ?
C17 C18 1.542(8) . ?
C20 C22 1.523(7) . ?
C20 C21 1.527(6) . ?
C23 C25 1.532(8) . ?
C23 C24 1.532(7) . ?
C23 C26 1.545(8) . ?
C27 C29 1.527(7) . ?
C27 C30 1.533(8) . ?
C27 C28 1.539(7) . ?
C31 C33 1.514(7) . ?
C31 C32 1.529(7) . ?
C31 C34 1.529(7) . ?
O1 C104 1.429(6) . ?
O1 C101 1.430(7) . ?
O1 Li1 1.958(11) . ?
C101 C102 1.500(8) . ?
C102 C103 1.496(8) . ?
C103 C104 1.480(8) . ?
O2 C204 1.416(6) . ?
O2 C201 1.432(6) . ?
O2 Li1 1.972(10) . ?
C201 C202 1.450(9) . ?
C202 C203 1.486(9) . ?
C203 C204 1.391(9) . ?
O3 C304 1.411(7) . ?
O3 C301 1.416(8) . ?
C301 C302 1.492(8) . ?
C302 C303 1.481(9) . ?
C303 C304 1.472(9) . ?
