#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:55:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178707 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/18/4081803.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_4081803
loop_
_publ_author_name
'Breunig, Jens Michael'
'Hübner, Alexander'
'Bolte, Michael'
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
_publ_section_title
;
 Reactivity of Phosphaboradibenzofulvene toward Hydrogen, Acetonitrile,
 Benzophenone, and 2,3-Dimethylbutadiene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6792
_journal_paper_doi               10.1021/om400553j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C44 H58 B2 N2 P2, C7 H8'
_chemical_formula_sum            'C51 H66 B2 N2 P2'
_chemical_formula_weight         790.61
_chemical_name_systematic        ?
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.241(17)
_cell_angle_beta                 94.212(17)
_cell_angle_gamma                97.434(16)
_cell_formula_units_Z            2
_cell_length_a                   11.697(2)
_cell_length_b                   12.687(3)
_cell_length_c                   15.914(3)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.3
_cell_volume                     2307.4(8)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.2116
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22847
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.762
_diffrn_reflns_theta_min         3.275
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       rod
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3393
_reflns_number_total             8659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om400553j_si_002.cif
_cod_data_source_block           wa1687
_cod_database_code               4081803
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.31283(9) 0.70083(11) 0.47266(8) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.4829(3) 0.5794(3) 0.4892(2) 0.0302(9) Uani 1 1 d . . . . .
B1 B 0.5962(4) 0.5242(4) 0.4904(3) 0.0331(13) Uani 1 1 d . . . . .
C1 C 0.6583(4) 0.5107(4) 0.4038(3) 0.0326(11) Uani 1 1 d . . . . .
C2 C 0.7780(4) 0.5403(4) 0.4234(3) 0.0351(12) Uani 1 1 d . . . . .
C3 C 0.8541(4) 0.5325(4) 0.3607(3) 0.0467(14) Uani 1 1 d . . . . .
H3 H 0.9351 0.5521 0.3750 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8101(4) 0.4959(5) 0.2773(4) 0.0530(15) Uani 1 1 d . . . . .
H4 H 0.8616 0.4896 0.2340 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6918(4) 0.4683(4) 0.2557(3) 0.0476(14) Uani 1 1 d . . . . .
H5 H 0.6625 0.4434 0.1980 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6165(4) 0.4771(4) 0.3190(3) 0.0406(13) Uani 1 1 d . . . . .
H6 H 0.5354 0.4600 0.3041 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4656(3) 0.6727(4) 0.4758(3) 0.0326(11) Uani 1 1 d . . . . .
C8 C 0.5690(4) 0.7532(4) 0.4632(3) 0.0440(13) Uani 1 1 d . . . . .
H8A H 0.6202 0.7717 0.5163 0.066 Uiso 1 1 calc R U . . .
H8B H 0.5417 0.8183 0.4478 0.066 Uiso 1 1 calc R U . . .
H8C H 0.6114 0.7213 0.4175 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7046(4) 0.5784(4) 0.5585(3) 0.0360(12) Uani 1 1 d . . . . .
C12 C 0.8069(3) 0.5787(4) 0.5154(3) 0.0355(12) Uani 1 1 d . . . . .
C13 C 0.9145(4) 0.6155(4) 0.5595(4) 0.0483(14) Uani 1 1 d . . . . .
H13 H 0.9824 0.6155 0.5301 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9231(4) 0.6520(5) 0.6454(4) 0.0579(17) Uani 1 1 d . . . . .
H14 H 0.9973 0.6749 0.6756 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8261(4) 0.6560(4) 0.6886(3) 0.0500(14) Uani 1 1 d . . . . .
H15 H 0.8332 0.6838 0.7477 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7154(4) 0.6187(4) 0.6448(3) 0.0436(13) Uani 1 1 d . . . . .
H16 H 0.6482 0.6213 0.6746 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3186(4) 0.8199(4) 0.5619(3) 0.0379(12) Uani 1 1 d . . . . .
C22 C 0.1944(5) 0.8346(6) 0.5712(4) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.1616 0.8586 0.5199 0.125 Uiso 1 1 calc R U . . .
H22B H 0.1905 0.8888 0.6210 0.125 Uiso 1 1 calc R U . . .
H22C H 0.1500 0.7661 0.5786 0.125 Uiso 1 1 calc R U . . .
C23 C 0.3881(8) 0.9261(6) 0.5553(5) 0.124(4) Uani 1 1 d . . . . .
H23A H 0.3597 0.9519 0.5036 0.187 Uiso 1 1 calc R U . . .
H23B H 0.4698 0.9171 0.5527 0.187 Uiso 1 1 calc R U . . .
H23C H 0.3802 0.9784 0.6054 0.187 Uiso 1 1 calc R U . . .
C24 C 0.3653(6) 0.7840(6) 0.6415(4) 0.083(2) Uani 1 1 d . . . . .
H24A H 0.4464 0.7737 0.6372 0.124 Uiso 1 1 calc R U . . .
H24B H 0.3198 0.7159 0.6487 0.124 Uiso 1 1 calc R U . . .
H24C H 0.3601 0.8387 0.6907 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2899(4) 0.7392(4) 0.3631(3) 0.0463(13) Uani 1 1 d . . . . .
C32 C 0.1587(5) 0.7254(7) 0.3440(4) 0.092(3) Uani 1 1 d . . . . .
H32A H 0.1267 0.7780 0.3835 0.138 Uiso 1 1 calc R U . . .
H32B H 0.1254 0.6526 0.3508 0.138 Uiso 1 1 calc R U . . .
H32C H 0.1396 0.7369 0.2853 0.138 Uiso 1 1 calc R U . . .
C33 C 0.3405(7) 0.8503(6) 0.3457(4) 0.101(3) Uani 1 1 d . . . . .
H33A H 0.3128 0.9058 0.3854 0.151 Uiso 1 1 calc R U . . .
H33B H 0.3159 0.8580 0.2870 0.151 Uiso 1 1 calc R U . . .
H33C H 0.4252 0.8583 0.3537 0.151 Uiso 1 1 calc R U . . .
C34 C 0.3353(5) 0.6553(5) 0.2998(4) 0.0691(17) Uani 1 1 d . . . . .
H34A H 0.4198 0.6625 0.3099 0.104 Uiso 1 1 calc R U . . .
H34B H 0.3139 0.6667 0.2414 0.104 Uiso 1 1 calc R U . . .
H34C H 0.3013 0.5830 0.3076 0.104 Uiso 1 1 calc R U . . .
P1A P 0.69652(10) 0.81394(11) 0.04858(9) 0.0373(3) Uani 1 1 d . . . . .
N1A N 0.5227(3) 0.9289(3) 0.0250(2) 0.0330(9) Uani 1 1 d . . . . .
B1A B 0.4056(4) 0.9784(5) 0.0159(4) 0.0362(14) Uani 1 1 d . . . . .
C1A C 0.2982(4) 0.9046(4) -0.0449(3) 0.0354(12) Uani 1 1 d . . . . .
C2A C 0.1960(4) 0.9174(4) -0.0041(3) 0.0358(12) Uani 1 1 d . . . . .
C3A C 0.0877(4) 0.8699(4) -0.0451(3) 0.0454(14) Uani 1 1 d . . . . .
H3A H 0.0190 0.8790 -0.0182 0.055 Uiso 1 1 calc R U . . .
C4A C 0.0818(4) 0.8098(5) -0.1254(4) 0.0514(15) Uani 1 1 d . . . . .
H4A H 0.0083 0.7796 -0.1542 0.062 Uiso 1 1 calc R U . . .
C5A C 0.1812(4) 0.7927(4) -0.1644(3) 0.0483(14) Uani 1 1 d . . . . .
H5A H 0.1760 0.7487 -0.2185 0.058 Uiso 1 1 calc R U . . .
C6A C 0.2892(4) 0.8405(4) -0.1240(3) 0.0428(13) Uani 1 1 d . . . . .
H6A H 0.3574 0.8290 -0.1509 0.051 Uiso 1 1 calc R U . . .
C7A C 0.5441(4) 0.8441(4) 0.0538(3) 0.0369(12) Uani 1 1 d . . . . .
C8A C 0.4469(4) 0.7747(4) 0.0848(4) 0.0509(15) Uani 1 1 d . . . . .
H8A1 H 0.4283 0.8098 0.1400 0.076 Uiso 1 1 calc R U . . .
H8A2 H 0.4706 0.7047 0.0910 0.076 Uiso 1 1 calc R U . . .
H8A3 H 0.3785 0.7644 0.0435 0.076 Uiso 1 1 calc R U . . .
C11A C 0.3429(4) 1.0144(4) 0.0988(3) 0.0360(12) Uani 1 1 d . . . . .
C12A C 0.2217(4) 0.9799(4) 0.0825(3) 0.0378(12) Uani 1 1 d . . . . .
C13A C 0.1456(4) 1.0060(4) 0.1422(3) 0.0458(13) Uani 1 1 d . . . . .
H13A H 0.0646 0.9842 0.1291 0.055 Uiso 1 1 calc R U . . .
C14A C 0.1881(4) 1.0643(5) 0.2211(4) 0.0531(15) Uani 1 1 d . . . . .
H14A H 0.1364 1.0827 0.2624 0.064 Uiso 1 1 calc R U . . .
C15A C 0.3064(4) 1.0956(4) 0.2397(3) 0.0487(13) Uani 1 1 d . . . . .
H15A H 0.3354 1.1349 0.2942 0.058 Uiso 1 1 calc R U . . .
C16A C 0.3829(4) 1.0703(4) 0.1799(3) 0.0431(13) Uani 1 1 d . . . . .
H16A H 0.4637 1.0913 0.1943 0.052 Uiso 1 1 calc R U . . .
C21A C 0.6747(4) 0.6730(4) -0.0180(3) 0.0437(13) Uani 1 1 d . . . . .
C22A C 0.7895(5) 0.6687(5) -0.0588(4) 0.0576(15) Uani 1 1 d . . . . .
H22D H 0.8060 0.7314 -0.0877 0.086 Uiso 1 1 calc R U . . .
H22E H 0.7834 0.6028 -0.1003 0.086 Uiso 1 1 calc R U . . .
H22F H 0.8523 0.6692 -0.0144 0.086 Uiso 1 1 calc R U . . .
C23A C 0.6502(4) 0.5753(4) 0.0262(4) 0.0534(15) Uani 1 1 d . . . . .
H23D H 0.5771 0.5774 0.0525 0.080 Uiso 1 1 calc R U . . .
H23E H 0.7133 0.5757 0.0703 0.080 Uiso 1 1 calc R U . . .
H23F H 0.6442 0.5097 -0.0156 0.080 Uiso 1 1 calc R U . . .
C24A C 0.5794(4) 0.6709(5) -0.0895(4) 0.0576(16) Uani 1 1 d . . . . .
H24D H 0.5965 0.7337 -0.1182 0.086 Uiso 1 1 calc R U . . .
H24E H 0.5049 0.6726 -0.0654 0.086 Uiso 1 1 calc R U . . .
H24F H 0.5758 0.6050 -0.1307 0.086 Uiso 1 1 calc R U . . .
C31A C 0.7444(4) 0.8088(4) 0.1639(3) 0.0427(13) Uani 1 1 d . . . . .
C32A C 0.8630(4) 0.7698(5) 0.1643(3) 0.0513(15) Uani 1 1 d . . . . .
H32D H 0.8536 0.6941 0.1380 0.077 Uiso 1 1 calc R U . . .
H32E H 0.8975 0.7771 0.2232 0.077 Uiso 1 1 calc R U . . .
H32F H 0.9136 0.8132 0.1320 0.077 Uiso 1 1 calc R U . . .
C33A C 0.6659(4) 0.7438(5) 0.2165(4) 0.0598(16) Uani 1 1 d . . . . .
H33D H 0.6535 0.6678 0.1906 0.090 Uiso 1 1 calc R U . . .
H33E H 0.5912 0.7709 0.2178 0.090 Uiso 1 1 calc R U . . .
H33F H 0.7025 0.7509 0.2748 0.090 Uiso 1 1 calc R U . . .
C34A C 0.7616(5) 0.9271(5) 0.2056(3) 0.0589(15) Uani 1 1 d . . . . .
H34D H 0.6864 0.9533 0.2063 0.088 Uiso 1 1 calc R U . . .
H34E H 0.8124 0.9700 0.1730 0.088 Uiso 1 1 calc R U . . .
H34F H 0.7971 0.9336 0.2642 0.088 Uiso 1 1 calc R U . . .
C101 C 0.0433(9) 0.5496(9) 0.0202(8) 0.051(3) Uani 0.5 1 d . . P . .
C102 C 0.0337(5) 0.5229(6) -0.0641(4) 0.0649(17) Uani 1 1 d . . . . .
H10B H 0.0886 0.5633 -0.0925 0.078 Uiso 0.5 1 d R U P A 1
H10G H 0.0292 0.5167 -0.1245 0.078 Uiso 0.5 1 d R U P B 2
C103 C -0.0435(10) 0.4484(11) -0.1162(8) 0.065(3) Uani 0.5 1 d . . P E .
H10C H -0.0464 0.4420 -0.1765 0.078 Uiso 0.5 1 d R U P . .
C104 C -0.1231(6) 0.3733(6) -0.0722(5) 0.082(2) Uani 1 1 d . . . . .
H10D H -0.1751 0.3138 -0.1022 0.099 Uiso 0.5 1 d R U P C 1
H10H H -0.1498 0.3154 -0.0406 0.123 Uiso 0.5 1 d R U P D 2
H10I H -0.1893 0.4065 -0.0917 0.123 Uiso 0.5 1 d R U P D 2
H10J H -0.0857 0.3435 -0.1217 0.123 Uiso 0.5 1 d R U P D 2
C105 C -0.1131(10) 0.4007(12) 0.0128(11) 0.080(5) Uani 0.5 1 d . . P E 2
H10E H -0.1691 0.3617 0.0412 0.095 Uiso 0.5 1 d R U P E 2
C201 C 1.0364(10) 1.0558(12) 0.5305(13) 0.066(4) Uani 0.5 1 d . . P F 2
C202 C 1.0382(7) 1.0145(9) 0.4338(7) 0.091(3) Uani 1 1 d . . . F 2
H20A H 1.0866 1.0532 0.4000 0.110 Uiso 0.5 1 d R U P F 1
H20G H 1.0422 0.9921 0.3747 0.110 Uiso 0.5 1 d R U P F 2
C203 C 0.9747(17) 0.9321(17) 0.4041(13) 0.089(6) Uani 0.5 1 d . . P . .
H20B H 0.9790 0.9114 0.3448 0.106 Uiso 0.5 1 d R U P F .
C204 C 0.8969(7) 0.8586(8) 0.4410(7) 0.109(3) Uani 1 1 d . . . . .
H20C H 0.8507 0.7949 0.4117 0.130 Uiso 0.5 1 d R U P G 1
H20H H 0.9058 0.8361 0.3806 0.163 Uiso 0.5 1 d R U P H 2
H20I H 0.9160 0.8023 0.4737 0.163 Uiso 0.5 1 d R U P H 2
H20J H 0.8167 0.8704 0.4476 0.163 Uiso 0.5 1 d R U P H 2
C205 C 0.8968(11) 0.9009(10) 0.5374(11) 0.075(5) Uani 0.5 1 d . . P . .
H20E H 0.8513 0.8630 0.5735 0.089 Uiso 0.5 1 d R U P . .
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'
B B 0.0013 0.0007 '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'
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
C7 P1 C31 101.9(2) . .
C7 P1 C21 103.3(2) . .
C31 P1 C21 112.8(2) . .
C7 N1 B1 131.4(3) . .
C7 N1 B1 135.1(4) . 2_666
B1 N1 B1 93.5(3) . 2_666
N1 B1 N1 86.5(3) . 2_666
N1 B1 C1 117.0(4) . .
N1 B1 C1 116.9(4) 2_666 .
N1 B1 C11 118.5(4) . .
N1 B1 C11 118.1(4) 2_666 .
C1 B1 C11 101.0(3) . .
C6 C1 C2 118.4(4) . .
C6 C1 B1 132.8(4) . .
C2 C1 B1 108.8(4) . .
C3 C2 C1 121.4(4) . .
C3 C2 C12 127.4(4) . .
C1 C2 C12 111.3(4) . .
C4 C3 C2 118.8(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 121.1(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 119.5(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 120.8(4) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
N1 C7 C8 118.7(4) . .
N1 C7 P1 116.7(3) . .
C8 C7 P1 124.6(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C16 C11 C12 118.3(4) . .
C16 C11 B1 133.8(4) . .
C12 C11 B1 107.9(4) . .
C13 C12 C11 120.6(5) . .
C13 C12 C2 128.7(4) . .
C11 C12 C2 110.6(3) . .
C14 C13 C12 119.9(5) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.0(4) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 119.8(5) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 120.3(5) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C24 C21 C23 107.4(6) . .
C24 C21 C22 107.7(5) . .
C23 C21 C22 109.6(6) . .
C24 C21 P1 106.2(4) . .
C23 C21 P1 120.0(4) . .
C22 C21 P1 105.3(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C32 C31 C33 108.5(5) . .
C32 C31 C34 107.3(5) . .
C33 C31 C34 107.6(5) . .
C32 C31 P1 104.6(4) . .
C33 C31 P1 120.5(4) . .
C34 C31 P1 107.7(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C7A P1A C31A 102.7(2) . .
C7A P1A C21A 102.4(2) . .
C31A P1A C21A 111.1(2) . .
C7A N1A B1A 130.5(4) . .
C7A N1A B1A 136.1(4) . 2_675
B1A N1A B1A 93.3(3) . 2_675
N1A B1A C11A 119.8(4) . .
N1A B1A N1A 86.7(3) . 2_675
C11A B1A N1A 117.3(4) . 2_675
N1A B1A C1A 116.9(4) . .
C11A B1A C1A 100.8(4) . .
N1A B1A C1A 116.4(4) 2_675 .
C6A C1A C2A 118.9(4) . .
C6A C1A B1A 133.8(4) . .
C2A C1A B1A 107.3(4) . .
C3A C2A C1A 120.2(5) . .
C3A C2A C12A 127.9(5) . .
C1A C2A C12A 111.9(4) . .
C4A C3A C2A 119.3(5) . .
C4A C3A H3A 120.4 . .
C2A C3A H3A 120.4 . .
C3A C4A C5A 121.1(4) . .
C3A C4A H4A 119.4 . .
C5A C4A H4A 119.4 . .
C4A C5A C6A 119.7(5) . .
C4A C5A H5A 120.1 . .
C6A C5A H5A 120.1 . .
C1A C6A C5A 120.7(5) . .
C1A C6A H6A 119.6 . .
C5A C6A H6A 119.6 . .
N1A C7A C8A 118.8(4) . .
N1A C7A P1A 115.7(3) . .
C8A C7A P1A 125.5(4) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C16A C11A C12A 117.0(4) . .
C16A C11A B1A 133.3(4) . .
C12A C11A B1A 109.7(4) . .
C13A C12A C11A 121.7(5) . .
C13A C12A C2A 128.7(4) . .
C11A C12A C2A 109.6(4) . .
C14A C13A C12A 119.6(4) . .
C14A C13A H13A 120.2 . .
C12A C13A H13A 120.2 . .
C13A C14A C15A 119.8(5) . .
C13A C14A H14A 120.1 . .
C15A C14A H14A 120.1 . .
C16A C15A C14A 120.8(5) . .
C16A C15A H15A 119.6 . .
C14A C15A H15A 119.6 . .
C15A C16A C11A 120.9(4) . .
C15A C16A H16A 119.5 . .
C11A C16A H16A 119.5 . .
C23A C21A C24A 110.0(4) . .
C23A C21A C22A 108.9(5) . .
C24A C21A C22A 107.7(5) . .
C23A C21A P1A 119.1(4) . .
C24A C21A P1A 107.4(4) . .
C22A C21A P1A 103.1(3) . .
C21A C22A H22D 109.5 . .
C21A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C21A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21A C23A H23D 109.5 . .
C21A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C21A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C21A C24A H24D 109.5 . .
C21A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C21A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C33A C31A C32A 109.9(4) . .
C33A C31A C34A 108.3(5) . .
C32A C31A C34A 108.3(4) . .
C33A C31A P1A 119.9(3) . .
C32A C31A P1A 106.3(4) . .
C34A C31A P1A 103.6(3) . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C31A C34A H34D 109.5 . .
C31A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C31A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C105 C101 C102 66.6(12) 2_565 .
C105 C101 C104 62.5(10) 2_565 2_565
C102 C101 C104 129.1(10) . 2_565
C105 C101 C102 172.4(12) 2_565 2_565
C102 C101 C102 114.1(9) . 2_565
C104 C101 C102 116.4(11) 2_565 2_565
C105 C101 C103 124.8(14) 2_565 2_565
C102 C101 C103 166.2(11) . 2_565
C104 C101 C103 62.8(8) 2_565 2_565
C102 C101 C103 53.6(7) 2_565 2_565
C105 C101 C101 127.9(18) 2_565 2_565
C102 C101 C101 62.0(9) . 2_565
C104 C101 C101 167.0(14) 2_565 2_565
C102 C101 C101 52.1(7) 2_565 2_565
C103 C101 C101 105.3(12) 2_565 2_565
C101 C102 C103 130.1(9) . .
C101 C102 C105 51.1(8) . 2_565
C103 C102 C105 178.7(10) . 2_565
C101 C102 C101 65.9(9) . 2_565
C103 C102 C101 64.6(7) . 2_565
C105 C102 C101 116.6(10) 2_565 2_565
C101 C102 H10B 115.0 . .
C103 C102 H10B 114.9 . .
C101 C102 H10B 173.5 2_565 .
C101 C102 H10G 170.2 . .
C103 C102 H10G 57.3 . .
C105 C102 H10G 121.5 2_565 .
C101 C102 H10G 121.9 2_565 .
C102 C103 C104 116.1(10) . .
C102 C103 C101 61.8(7) . 2_565
C104 C103 C101 54.3(6) . 2_565
C104 C103 H10G 159.5 . .
C101 C103 H10G 105.3 2_565 .
C102 C103 H10C 122.1 . .
C104 C103 H10C 121.8 . .
C101 C103 H10C 175.8 2_565 .
H10G C103 H10C 78.6 . .
C102 C103 H10J 137.9 . .
C101 C103 H10J 84.9 2_565 .
H10G C103 H10J 151.4 . .
H10C C103 H10J 90.9 . .
C105 C104 C101 50.6(7) . 2_565
C105 C104 C103 113.0(9) . .
C101 C104 C103 62.9(8) 2_565 .
C101 C104 H10D 171.8 2_565 .
C103 C104 H10D 123.3 . .
C105 C104 H10H 64.8 . .
C101 C104 H10H 109.9 2_565 .
C103 C104 H10H 160.7 . .
C105 C104 H10I 104.1 . .
C101 C104 H10I 109.7 2_565 .
C103 C104 H10I 89.7 . .
H10H C104 H10I 109.5 . .
C105 C104 H10J 145.5 . .
C101 C104 H10J 108.9 2_565 .
C103 C104 H10J 60.5 . .
H10H C104 H10J 109.5 . .
H10I C104 H10J 109.5 . .
C101 C105 C104 66.9(11) 2_565 .
C101 C105 C102 62.3(9) 2_565 2_565
C104 C105 C102 129.2(10) . 2_565
C101 C105 H10H 105.8 2_565 .
C102 C105 H10H 157.5 2_565 .
C101 C105 H10E 178.3 2_565 .
C104 C105 H10E 114.8 . .
C102 C105 H10E 116.0 2_565 .
H10H C105 H10E 75.8 . .
C203 C201 C204 76(2) 2_776 2_776
C203 C201 C202 58.1(15) 2_776 2_776
C204 C201 C202 134(2) 2_776 2_776
C203 C201 C205 144(2) 2_776 2_776
C204 C201 C205 67.6(10) 2_776 2_776
C202 C201 C205 157.8(18) 2_776 2_776
C203 C201 C202 168.0(19) 2_776 .
C204 C201 C202 115.4(15) 2_776 .
C202 C201 C202 110.1(12) 2_776 .
C203 C201 C201 118(2) 2_776 2_776
C204 C201 C201 165(2) 2_776 2_776
C202 C201 C201 60.0(9) 2_776 2_776
C205 C201 C201 97.9(19) 2_776 2_776
C202 C201 C201 50.1(11) . 2_776
C203 C202 C205 178.7(16) . 2_776
C205 C202 C201 133.9(16) 2_776 2_776
C203 C202 C201 117.2(13) . .
C205 C202 C201 64.0(11) 2_776 .
C201 C202 C201 69.9(12) 2_776 .
C203 C202 H20G 65.6 . .
C205 C202 H20G 113.2 2_776 .
C201 C202 H20G 112.9 2_776 .
C201 C202 H20G 177.2 . .
C201 C203 C202 74.5(16) 2_776 .
C201 C203 C204 58.4(15) 2_776 .
C202 C203 C204 132.9(19) . .
C201 C203 H20G 121.0 2_776 .
C202 C203 H20G 46.5 . .
C204 C203 H20G 178.0 . .
C201 C203 H20B 171.9 2_776 .
C202 C203 H20B 113.4 . .
C204 C203 H20B 113.8 . .
H20G C203 H20B 66.9 . .
C201 C203 H20H 99.2 2_776 .
C202 C203 H20H 172.8 . .
H20G C203 H20H 139.5 . .
H20B C203 H20H 72.9 . .
C201 C204 C203 45.3(10) 2_776 .
C201 C204 C205 63.8(13) 2_776 .
C203 C204 C205 109.1(12) . .
C203 C204 H20C 126.3 . .
C205 C204 H20C 124.6 . .
C201 C204 H20H 110.5 2_776 .
C203 C204 H20H 65.3 . .
C205 C204 H20H 173.6 . .
C201 C204 H20I 108.7 2_776 .
C203 C204 H20I 128.0 . .
C205 C204 H20I 71.2 . .
H20H C204 H20I 109.5 . .
C201 C204 H20J 109.2 2_776 .
C203 C204 H20J 121.2 . .
C205 C204 H20J 75.8 . .
H20H C204 H20J 109.5 . .
H20I C204 H20J 109.5 . .
C202 C205 C201 68.2(10) 2_776 2_776
C202 C205 C204 116.8(13) 2_776 .
C201 C205 C204 48.6(9) 2_776 .
C202 C205 H20I 131.0 2_776 .
C201 C205 H20I 73.6 2_776 .
C202 C205 H20E 121.1 2_776 .
C201 C205 H20E 170.5 2_776 .
C204 C205 H20E 122.1 . .
H20I C205 H20E 97.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C7 1.866(5) .
P1 C31 1.886(5) .
P1 C21 1.910(5) .
N1 C7 1.272(6) .
N1 B1 1.577(6) .
N1 B1 1.594(6) 2_666
B1 N1 1.594(6) 2_666
B1 C1 1.603(7) .
B1 C11 1.617(6) .
C1 C6 1.388(6) .
C1 C2 1.402(6) .
C2 C3 1.387(7) .
C2 C12 1.475(7) .
C3 C4 1.380(7) .
C3 H3 0.9500 .
C4 C5 1.388(7) .
C4 H4 0.9500 .
C5 C6 1.388(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.522(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C11 C16 1.385(7) .
C11 C12 1.421(7) .
C12 C13 1.386(6) .
C13 C14 1.372(7) .
C13 H13 0.9500 .
C14 C15 1.371(8) .
C14 H14 0.9500 .
C15 C16 1.414(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C24 1.497(7) .
C21 C23 1.501(7) .
C21 C22 1.504(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 C32 1.525(7) .
C31 C33 1.527(8) .
C31 C34 1.532(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
P1A C7A 1.876(5) .
P1A C31A 1.892(5) .
P1A C21A 1.920(6) .
N1A C7A 1.273(6) .
N1A B1A 1.585(6) .
N1A B1A 1.599(6) 2_675
B1A C11A 1.595(8) .
B1A N1A 1.599(6) 2_675
B1A C1A 1.627(6) .
C1A C6A 1.385(7) .
C1A C2A 1.419(7) .
C2A C3A 1.401(6) .
C2A C12A 1.477(7) .
C3A C4A 1.382(8) .
C3A H3A 0.9500 .
C4A C5A 1.386(8) .
C4A H4A 0.9500 .
C5A C6A 1.396(6) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A C8A 1.503(6) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C11A C16A 1.398(7) .
C11A C12A 1.421(6) .
C12A C13A 1.385(7) .
C13A C14A 1.384(7) .
C13A H13A 0.9500 .
C14A C15A 1.388(7) .
C14A H14A 0.9500 .
C15A C16A 1.386(7) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C21A C23A 1.517(6) .
C21A C24A 1.527(6) .
C21A C22A 1.538(7) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C31A C33A 1.530(6) .
C31A C32A 1.531(7) .
C31A C34A 1.533(7) .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C101 C105 1.168(15) 2_565
C101 C102 1.328(13) .
C101 C104 1.390(13) 2_565
C101 C102 1.486(13) 2_565
C101 C103 1.524(18) 2_565
C101 C101 1.54(2) 2_565
C102 C103 1.357(13) .
C102 C105 1.376(16) 2_565
C102 C101 1.486(13) 2_565
C102 H10B 0.9500 .
C102 H10G 0.9500 .
C103 C104 1.524(13) .
C103 C101 1.524(18) 2_565
C103 H10G 1.1614 .
C103 H10C 0.9500 .
C104 C105 1.341(16) .
C104 C101 1.390(13) 2_565
C104 H10D 0.9500 .
C104 H10H 0.9799 .
C104 H10I 0.9800 .
C104 H10J 0.9800 .
C105 C101 1.168(15) 2_565
C105 C102 1.376(16) 2_565
C105 H10H 1.2805 .
C105 H10E 0.9501 .
C201 C203 1.05(2) 2_776
C201 C204 1.258(16) 2_776
C201 C202 1.377(18) 2_776
C201 C205 1.50(2) 2_776
C201 C202 1.555(19) .
C201 C201 1.69(3) 2_776
C202 C203 1.213(19) .
C202 C205 1.240(15) 2_776
C202 C201 1.377(18) 2_776
C202 H20G 0.9499 .
C203 C201 1.05(2) 2_776
C203 C204 1.44(2) .
C203 H20G 1.1927 .
C203 H20B 0.9500 .
C204 C201 1.258(16) 2_776
C204 C205 1.551(18) .
C204 H20C 0.9500 .
C204 H20H 0.9800 .
C204 H20I 0.9800 .
C204 H20J 0.9800 .
C205 C202 1.240(15) 2_776
C205 C201 1.50(2) 2_776
C205 H20E 0.9500 .
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_1
_geom_torsion_site_symmetry_4
C7 N1 B1 N1 -179.5(5) . 2_666
B1 N1 B1 N1 0.000(0) 2_666 2_666
C7 N1 B1 C1 -61.1(6) . .
B1 N1 B1 C1 118.5(5) 2_666 .
C7 N1 B1 C11 60.2(6) . .
B1 N1 B1 C11 -120.2(5) 2_666 .
N1 B1 C1 C6 -44.2(7) . .
N1 B1 C1 C6 56.2(7) 2_666 .
C11 B1 C1 C6 -174.3(5) . .
N1 B1 C1 C2 135.7(4) . .
N1 B1 C1 C2 -123.8(4) 2_666 .
C11 B1 C1 C2 5.6(5) . .
C6 C1 C2 C3 -2.6(7) . .
B1 C1 C2 C3 177.5(5) . .
C6 C1 C2 C12 177.2(4) . .
B1 C1 C2 C12 -2.7(5) . .
C1 C2 C3 C4 0.7(8) . .
C12 C2 C3 C4 -179.0(5) . .
C2 C3 C4 C5 0.7(8) . .
C3 C4 C5 C6 -0.2(8) . .
C4 C5 C6 C1 -1.7(8) . .
C2 C1 C6 C5 3.0(7) . .
B1 C1 C6 C5 -177.0(5) . .
B1 N1 C7 C8 -4.2(7) . .
B1 N1 C7 C8 176.4(5) 2_666 .
B1 N1 C7 P1 175.6(4) . .
B1 N1 C7 P1 -3.7(7) 2_666 .
C31 P1 C7 N1 -122.1(4) . .
C21 P1 C7 N1 120.7(4) . .
C31 P1 C7 C8 57.7(5) . .
C21 P1 C7 C8 -59.4(4) . .
N1 B1 C11 C16 46.2(7) . .
N1 B1 C11 C16 -56.0(8) 2_666 .
C1 B1 C11 C16 175.3(5) . .
N1 B1 C11 C12 -135.8(4) . .
N1 B1 C11 C12 122.0(5) 2_666 .
C1 B1 C11 C12 -6.7(5) . .
C16 C11 C12 C13 1.8(7) . .
B1 C11 C12 C13 -176.5(5) . .
C16 C11 C12 C2 -176.0(4) . .
B1 C11 C12 C2 5.6(5) . .
C3 C2 C12 C13 0.3(8) . .
C1 C2 C12 C13 -179.5(5) . .
C3 C2 C12 C11 177.9(5) . .
C1 C2 C12 C11 -1.9(5) . .
C11 C12 C13 C14 0.1(8) . .
C2 C12 C13 C14 177.5(5) . .
C12 C13 C14 C15 -2.1(9) . .
C13 C14 C15 C16 2.1(9) . .
C12 C11 C16 C15 -1.8(7) . .
B1 C11 C16 C15 176.1(5) . .
C14 C15 C16 C11 -0.2(8) . .
C7 P1 C31 C32 161.0(4) . .
C21 P1 C31 C32 -88.9(4) . .
C7 P1 C31 C33 -76.7(6) . .
C21 P1 C31 C33 33.4(6) . .
C7 P1 C31 C34 47.1(4) . .
C21 P1 C31 C34 157.2(3) . .
C7A N1A B1A C11A 61.5(7) . .
B1A N1A B1A C11A -119.7(5) 2_675 .
C7A N1A B1A N1A -178.8(6) . 2_675
B1A N1A B1A N1A 0.000(0) 2_675 2_675
C7A N1A B1A C1A -60.8(7) . .
B1A N1A B1A C1A 118.0(5) 2_675 .
N1A B1A C1A C6A -42.8(7) . .
C11A B1A C1A C6A -174.4(5) . .
N1A B1A C1A C6A 57.5(8) 2_675 .
N1A B1A C1A C2A 140.0(4) . .
C11A B1A C1A C2A 8.3(5) . .
N1A B1A C1A C2A -119.7(5) 2_675 .
C6A C1A C2A C3A -3.0(7) . .
B1A C1A C2A C3A 174.8(4) . .
C6A C1A C2A C12A 174.9(4) . .
B1A C1A C2A C12A -7.3(5) . .
C1A C2A C3A C4A 0.6(7) . .
C12A C2A C3A C4A -176.9(5) . .
C2A C3A C4A C5A 2.2(8) . .
C3A C4A C5A C6A -2.7(8) . .
C2A C1A C6A C5A 2.5(7) . .
B1A C1A C6A C5A -174.5(5) . .
C4A C5A C6A C1A 0.2(7) . .
B1A N1A C7A C8A 0.5(8) . .
B1A N1A C7A C8A -177.7(5) 2_675 .
B1A N1A C7A P1A 177.8(4) . .
B1A N1A C7A P1A -0.4(7) 2_675 .
C31A P1A C7A N1A 122.4(4) . .
C21A P1A C7A N1A -122.3(4) . .
C31A P1A C7A C8A -60.5(5) . .
C21A P1A C7A C8A 54.8(5) . .
N1A B1A C11A C16A 43.2(8) . .
N1A B1A C11A C16A -59.5(7) 2_675 .
C1A B1A C11A C16A 173.0(5) . .
N1A B1A C11A C12A -136.6(4) . .
N1A B1A C11A C12A 120.7(4) 2_675 .
C1A B1A C11A C12A -6.8(5) . .
C16A C11A C12A C13A 3.9(7) . .
B1A C11A C12A C13A -176.2(5) . .
C16A C11A C12A C2A -176.9(4) . .
B1A C11A C12A C2A 3.0(5) . .
C3A C2A C12A C13A -0.3(8) . .
C1A C2A C12A C13A -177.9(5) . .
C3A C2A C12A C11A -179.4(5) . .
C1A C2A C12A C11A 2.9(5) . .
C11A C12A C13A C14A -2.2(7) . .
C2A C12A C13A C14A 178.8(5) . .
C12A C13A C14A C15A -0.2(8) . .
C13A C14A C15A C16A 0.7(8) . .
C14A C15A C16A C11A 1.2(8) . .
C12A C11A C16A C15A -3.4(7) . .
B1A C11A C16A C15A 176.8(5) . .
C7A P1A C31A C33A 47.5(5) . .
C21A P1A C31A C33A -61.3(5) . .
C7A P1A C31A C32A 172.7(3) . .
C21A P1A C31A C32A 63.9(4) . .
C7A P1A C31A C34A -73.2(4) . .
C21A P1A C31A C34A 177.9(3) . .
C105 C101 C102 C103 -179.9(13) 2_565 .
C104 C101 C102 C103 -179.7(12) 2_565 .
C102 C101 C102 C103 8.4(13) 2_565 .
C103 C101 C102 C103 33(5) 2_565 .
C101 C101 C102 C103 8.4(13) 2_565 .
C104 C101 C102 C105 0.1(11) 2_565 2_565
C102 C101 C102 C105 -171.7(14) 2_565 2_565
C103 C101 C102 C105 -147(4) 2_565 2_565
C101 C101 C102 C105 -171.7(14) 2_565 2_565
C105 C101 C102 C101 171.7(14) 2_565 2_565
C104 C101 C102 C101 171.9(17) 2_565 2_565
C102 C101 C102 C101 0.000(2) 2_565 2_565
C103 C101 C102 C101 25(4) 2_565 2_565
C101 C102 C103 C104 -8.6(16) . .
C101 C102 C103 C104 -0.1(9) 2_565 .
C101 C102 C103 C101 -8.5(13) . 2_565
C102 C103 C104 C105 7.2(14) . .
C101 C103 C104 C105 7.1(9) 2_565 .
C102 C103 C104 C101 0.1(10) . 2_565
C103 C104 C105 C101 -8.2(11) . 2_565
C101 C104 C105 C102 -0.1(11) 2_565 2_565
C103 C104 C105 C102 -8.3(17) . 2_565
C203 C201 C202 C203 12(9) 2_776 .
C204 C201 C202 C203 -179.9(12) 2_776 .
C202 C201 C202 C203 2.0(15) 2_776 .
C205 C201 C202 C203 -179.5(14) 2_776 .
C201 C201 C202 C203 2.0(15) 2_776 .
C203 C201 C202 C205 -169(8) 2_776 2_776
C204 C201 C202 C205 -0.4(11) 2_776 2_776
C202 C201 C202 C205 -178.5(13) 2_776 2_776
C201 C201 C202 C205 -178.5(13) 2_776 2_776
C203 C201 C202 C201 10(7) 2_776 2_776
C204 C201 C202 C201 178.1(16) 2_776 2_776
C202 C201 C202 C201 0.000(3) 2_776 2_776
C205 C201 C202 C201 178.5(13) 2_776 2_776
C201 C202 C203 C201 -2.6(19) . 2_776
C201 C202 C203 C204 0.0(13) 2_776 .
C201 C202 C203 C204 -3(2) . .
C202 C203 C204 C201 0.1(14) . 2_776
C201 C203 C204 C205 2.1(15) 2_776 .
C202 C203 C204 C205 2(2) . .
C201 C204 C205 C202 0.4(11) 2_776 2_776
C203 C204 C205 C202 -1.3(15) . 2_776
C203 C204 C205 C201 -1.6(11) . 2_776
