#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124598.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_4124598
loop_
_publ_author_name
'Mo, Zhenbo'
'Kolychev, Eugene L.'
'Rit, Arnab'
'Campos, Jesús'
'Niu, Haoyu'
'Aldridge, Simon'
_publ_section_title
;
 Facile Reversibility by Design: Tuning Small Molecule Capture and
 Activation by Single Component Frustrated Lewis Pairs.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12227
_journal_page_last               12230
_journal_paper_doi               10.1021/jacs.5b08614
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C48 H41 B1 F10 N2 O2 P1'
_chemical_formula_sum            'C48 H41 B F10 N2 O2 P'
_chemical_formula_weight         909.63
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-05-16
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                102.7534(11)
_cell_angle_beta                 112.4230(11)
_cell_angle_gamma                90.1731(13)
_cell_formula_units_Z            2
_cell_length_a                   13.0174(3)
_cell_length_b                   13.1393(3)
_cell_length_c                   13.8827(3)
_cell_measurement_reflns_used    8568
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2130.77(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16439
_diffrn_reflns_theta_full        25.848
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         5.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       110(40)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0003408
_refine_ls_shift/su_mean         0.0000195
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 67.0 109. 65.4 27.3 6.45 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1443
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1443
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7617
_reflns_number_total             9608
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.58
_oxford_diffrn_Wilson_scale      2.13
_oxford_refine_ls_r_factor_ref   0.0687
_oxford_refine_ls_scale          0.746(2)
_oxford_reflns_number_all        9608
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 010zmar15
_cod_data_source_file            ja5b08614_si_002.cif
_cod_data_source_block           4a-N2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H41 B1 F10 N2 O2 P1'
_cod_database_code               4124598
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 463,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 493,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 523,X'S) H   ( 522,X'S) 
RIDE C   (  55,X'S) H   ( 552,X'S) H   ( 551,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 602,X'S) H   ( 601,X'S) H   ( 603,X'S) 
RIDE C   (  61,X'S) H   ( 613,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
P1 P 0.41136(4) 0.37231(4) 0.15392(4) 0.0234 1.0000 Uani .
N2 N 0.49722(14) 0.34922(14) 0.08602(14) 0.0303 1.0000 Uani .
N3 N 0.57406(14) 0.30263(14) 0.14231(14) 0.0298 1.0000 Uani .
O4 O 0.66115(11) 0.30126(12) 0.11597(11) 0.0308 1.0000 Uani .
B5 B 0.76559(18) 0.28552(18) 0.21070(18) 0.0282 1.0000 Uani .
C6 C 0.82286(15) 0.40301(15) 0.28306(15) 0.0252 1.0000 Uani .
C7 C 0.76698(15) 0.48200(15) 0.32359(15) 0.0235 1.0000 Uani .
O8 O 0.65469(10) 0.45379(10) 0.30475(11) 0.0238 1.0000 Uani .
C9 C 0.58363(15) 0.53108(15) 0.29863(15) 0.0235 1.0000 Uani .
C10 C 0.46808(15) 0.50143(15) 0.23818(15) 0.0250 1.0000 Uani .
C11 C 0.39516(17) 0.58041(17) 0.23194(18) 0.0329 1.0000 Uani .
C12 C 0.43482(18) 0.68380(18) 0.2829(2) 0.0387 1.0000 Uani .
C13 C 0.54811(17) 0.71052(16) 0.34196(18) 0.0330 1.0000 Uani .
C14 C 0.62416(16) 0.63508(15) 0.35293(15) 0.0253 1.0000 Uani .
C15 C 0.74713(15) 0.65907(15) 0.42763(15) 0.0263 1.0000 Uani .
C16 C 0.81467(15) 0.58246(15) 0.38237(15) 0.0246 1.0000 Uani .
C17 C 0.92719(16) 0.60692(16) 0.40513(16) 0.0280 1.0000 Uani .
C18 C 0.98707(16) 0.53207(17) 0.36836(16) 0.0307 1.0000 Uani .
C19 C 0.93506(16) 0.43404(17) 0.30773(16) 0.0291 1.0000 Uani .
C20 C 0.78799(18) 0.77337(17) 0.4437(2) 0.0382 1.0000 Uani .
C21 C 0.76027(18) 0.63909(19) 0.53705(16) 0.0339 1.0000 Uani .
C22 C 0.72919(16) 0.20911(16) 0.27419(17) 0.0303 1.0000 Uani .
C23 C 0.75088(17) 0.22967(17) 0.38237(18) 0.0334 1.0000 Uani .
F24 F 0.80550(12) 0.32221(11) 0.44880(10) 0.0435 1.0000 Uani .
C25 C 0.71983(19) 0.1607(2) 0.4314(2) 0.0406 1.0000 Uani .
F26 F 0.74215(15) 0.18689(15) 0.53684(13) 0.0585 1.0000 Uani .
C27 C 0.6653(2) 0.0642(2) 0.3700(2) 0.0443 1.0000 Uani .
F28 F 0.63521(15) -0.00440(13) 0.41606(16) 0.0623 1.0000 Uani .
C29 C 0.6406(2) 0.03921(18) 0.2623(2) 0.0455 1.0000 Uani .
C30 C 0.67197(19) 0.11053(18) 0.21668(19) 0.0371 1.0000 Uani .
F31 F 0.64362(14) 0.08249(11) 0.10940(12) 0.0506 1.0000 Uani .
F32 F 0.58598(17) -0.05510(12) 0.20123(17) 0.0660 1.0000 Uani .
C33 C 0.84846(16) 0.22481(16) 0.15736(17) 0.0299 1.0000 Uani .
C34 C 0.94459(17) 0.18906(17) 0.22291(18) 0.0326 1.0000 Uani .
F35 F 0.96610(11) 0.20289(11) 0.32852(11) 0.0406 1.0000 Uani .
C36 C 1.02335(18) 0.14172(18) 0.1887(2) 0.0378 1.0000 Uani .
F37 F 1.11531(12) 0.11190(13) 0.25851(14) 0.0524 1.0000 Uani .
C38 C 1.00809(19) 0.12743(18) 0.0835(2) 0.0404 1.0000 Uani .
F39 F 1.08468(12) 0.08473(12) 0.04818(14) 0.0543 1.0000 Uani .
C40 C 0.9133(2) 0.15829(19) 0.01319(19) 0.0400 1.0000 Uani .
C41 C 0.83677(18) 0.20641(18) 0.05125(18) 0.0349 1.0000 Uani .
F42 F 0.74864(12) 0.23706(14) -0.02324(11) 0.0506 1.0000 Uani .
F43 F 0.89670(14) 0.14304(14) -0.09056(12) 0.0555 1.0000 Uani .
C44 C 0.27131(15) 0.38355(16) 0.06309(15) 0.0267 1.0000 Uani .
C45 C 0.24967(18) 0.4011(2) -0.03933(18) 0.0372 1.0000 Uani .
C46 C 0.3382(2) 0.4301(4) -0.0766(3) 0.0728 1.0000 Uani .
C47 C 0.13838(19) 0.3947(2) -0.11041(18) 0.0408 1.0000 Uani .
C48 C 0.05011(18) 0.37624(18) -0.08284(19) 0.0377 1.0000 Uani .
C49 C -0.0690(2) 0.3655(2) -0.1643(2) 0.0538 1.0000 Uani .
C50 C 0.07363(17) 0.36861(18) 0.02124(19) 0.0360 1.0000 Uani .
C51 C 0.18242(16) 0.37185(16) 0.09548(16) 0.0290 1.0000 Uani .
C52 C 0.19760(18) 0.3667(2) 0.20717(18) 0.0369 1.0000 Uani .
C53 C 0.40812(15) 0.26422(15) 0.21458(15) 0.0257 1.0000 Uani .
C54 C 0.44465(15) 0.27200(16) 0.32577(16) 0.0263 1.0000 Uani .
C55 C 0.49944(18) 0.37043(17) 0.41172(16) 0.0314 1.0000 Uani .
C56 C 0.42945(17) 0.18256(17) 0.35965(17) 0.0314 1.0000 Uani .
C57 C 0.38033(18) 0.08687(17) 0.28829(19) 0.0356 1.0000 Uani .
C58 C 0.34925(18) 0.08040(17) 0.17994(19) 0.0352 1.0000 Uani .
C59 C 0.36189(17) 0.16614(16) 0.14034(17) 0.0299 1.0000 Uani .
C60 C 0.3253(2) 0.1474(2) 0.02046(19) 0.0439 1.0000 Uani .
C61 C 0.3607(2) -0.0073(2) 0.3269(3) 0.0528 1.0000 Uani .
C62 C 0.0948(3) 0.0944(3) -0.2443(3) 0.0652 1.0000 Uani .
C63 C 0.0067(3) 0.0779(3) -0.3600(3) 0.0592 1.0000 Uani .
C64 C 0.0410(2) 0.0066(2) -0.4423(2) 0.0476 1.0000 Uani .
H111 H 0.3173 0.5622 0.1904 0.0406 1.0000 Uiso R
H121 H 0.3839 0.7360 0.2778 0.0465 1.0000 Uiso R
H131 H 0.5729 0.7814 0.3753 0.0398 1.0000 Uiso R
H171 H 0.9636 0.6739 0.4474 0.0346 1.0000 Uiso R
H181 H 1.0642 0.5484 0.3838 0.0364 1.0000 Uiso R
H191 H 0.9770 0.3844 0.2810 0.0353 1.0000 Uiso R
H203 H 0.8676 0.7865 0.4900 0.0562 1.0000 Uiso R
H201 H 0.7461 0.8184 0.4767 0.0567 1.0000 Uiso R
H202 H 0.7771 0.7876 0.3751 0.0564 1.0000 Uiso R
H211 H 0.8382 0.6510 0.5861 0.0503 1.0000 Uiso R
H212 H 0.7175 0.6847 0.5692 0.0507 1.0000 Uiso R
H213 H 0.7346 0.5673 0.5287 0.0498 1.0000 Uiso R
H462 H 0.3063 0.4611 -0.1361 0.1091 1.0000 Uiso R
H463 H 0.3971 0.4771 -0.0174 0.1087 1.0000 Uiso R
H461 H 0.3687 0.3672 -0.0983 0.1082 1.0000 Uiso R
H471 H 0.1242 0.4026 -0.1799 0.0493 1.0000 Uiso R
H493 H -0.1178 0.3710 -0.1278 0.0812 1.0000 Uiso R
H491 H -0.0816 0.4183 -0.2039 0.0812 1.0000 Uiso R
H492 H -0.0866 0.2989 -0.2126 0.0814 1.0000 Uiso R
H501 H 0.0152 0.3611 0.0433 0.0428 1.0000 Uiso R
H521 H 0.1320 0.3880 0.2193 0.0554 1.0000 Uiso R
H523 H 0.2634 0.4137 0.2609 0.0545 1.0000 Uiso R
H522 H 0.2071 0.2956 0.2154 0.0551 1.0000 Uiso R
H552 H 0.5075 0.3593 0.4810 0.0465 1.0000 Uiso R
H551 H 0.5730 0.3880 0.4149 0.0468 1.0000 Uiso R
H553 H 0.4549 0.4297 0.3987 0.0469 1.0000 Uiso R
H561 H 0.4537 0.1871 0.4344 0.0382 1.0000 Uiso R
H581 H 0.3184 0.0151 0.1307 0.0426 1.0000 Uiso R
H602 H 0.3055 0.0734 -0.0124 0.0661 1.0000 Uiso R
H601 H 0.3807 0.1730 0.0010 0.0669 1.0000 Uiso R
H603 H 0.2599 0.1831 -0.0077 0.0677 1.0000 Uiso R
H613 H 0.3735 -0.0690 0.2827 0.0802 1.0000 Uiso R
H611 H 0.4113 -0.0012 0.3985 0.0799 1.0000 Uiso R
H612 H 0.2868 -0.0148 0.3236 0.0801 1.0000 Uiso R
H621 H 0.0693 0.1356 -0.1948 0.0980 1.0000 Uiso R
H622 H 0.1620 0.1265 -0.2401 0.0973 1.0000 Uiso R
H623 H 0.1112 0.0291 -0.2274 0.0973 1.0000 Uiso R
H631 H -0.0125 0.1450 -0.3794 0.0712 1.0000 Uiso R
H632 H -0.0644 0.0469 -0.3637 0.0714 1.0000 Uiso R
H641 H 0.1148 0.0372 -0.4360 0.0572 1.0000 Uiso R
H642 H 0.0488 -0.0645 -0.4271 0.0572 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N2 . P1 C10 101.24(9) yes
N2 . P1 C44 110.27(9) yes
C10 . P1 C44 107.12(9) yes
N2 . P1 C53 109.24(9) yes
C10 . P1 C53 119.72(9) yes
C44 . P1 C53 108.89(9) yes
P1 . N2 N3 103.97(13) yes
N2 . N3 O4 111.71(17) yes
N3 . O4 B5 109.41(15) yes
O4 . B5 C6 106.36(16) yes
O4 . B5 C22 109.27(16) yes
C6 . B5 C22 115.44(17) yes
O4 . B5 C33 106.09(16) yes
C6 . B5 C33 110.60(16) yes
C22 . B5 C33 108.66(16) yes
B5 . C6 C7 125.00(16) yes
B5 . C6 C19 121.17(17) yes
C7 . C6 C19 113.81(17) yes
C6 . C7 O8 116.27(16) yes
C6 . C7 C16 125.00(17) yes
O8 . C7 C16 118.70(16) yes
C7 . O8 C9 118.08(14) yes
O8 . C9 C10 117.83(17) yes
O8 . C9 C14 120.71(16) yes
C10 . C9 C14 121.44(17) yes
P1 . C10 C9 123.84(14) yes
P1 . C10 C11 117.64(15) yes
C9 . C10 C11 117.92(18) yes
C10 . C11 C12 121.02(19) yes
C10 . C11 H111 119.2 no
C12 . C11 H111 119.8 no
C11 . C12 C13 119.86(19) yes
C11 . C12 H121 119.6 no
C13 . C12 H121 120.6 no
C12 . C13 C14 121.63(19) yes
C12 . C13 H131 118.1 no
C14 . C13 H131 120.3 no
C9 . C14 C13 118.07(18) yes
C9 . C14 C15 118.49(16) yes
C13 . C14 C15 123.27(18) yes
C14 . C15 C16 108.88(15) yes
C14 . C15 C20 111.16(16) yes
C16 . C15 C20 112.02(17) yes
C14 . C15 C21 107.98(16) yes
C16 . C15 C21 107.44(15) yes
C20 . C15 C21 109.21(18) yes
C15 . C16 C7 119.96(16) yes
C15 . C16 C17 122.02(17) yes
C7 . C16 C17 117.82(17) yes
C16 . C17 C18 119.88(18) yes
C16 . C17 H171 120.3 no
C18 . C17 H171 119.8 no
C17 . C18 C19 120.11(18) yes
C17 . C18 H181 120.2 no
C19 . C18 H181 119.7 no
C6 . C19 C18 123.34(18) yes
C6 . C19 H191 117.8 no
C18 . C19 H191 118.9 no
C15 . C20 H203 109.9 no
C15 . C20 H201 108.8 no
H203 . C20 H201 109.7 no
C15 . C20 H202 109.9 no
H203 . C20 H202 108.9 no
H201 . C20 H202 109.7 no
C15 . C21 H211 110.4 no
C15 . C21 H212 111.2 no
H211 . C21 H212 108.7 no
C15 . C21 H213 110.6 no
H211 . C21 H213 107.7 no
H212 . C21 H213 108.1 no
B5 . C22 C23 127.25(19) yes
B5 . C22 C30 119.28(19) yes
C23 . C22 C30 113.4(2) yes
C22 . C23 F24 120.47(19) yes
C22 . C23 C25 124.4(2) yes
F24 . C23 C25 115.1(2) yes
C23 . C25 F26 121.0(2) yes
C23 . C25 C27 118.9(2) yes
F26 . C25 C27 120.1(2) yes
C25 . C27 F28 120.0(2) yes
C25 . C27 C29 119.7(2) yes
F28 . C27 C29 120.4(2) yes
C27 . C29 C30 119.5(2) yes
C27 . C29 F32 120.0(2) yes
C30 . C29 F32 120.5(3) yes
C22 . C30 C29 124.1(2) yes
C22 . C30 F31 118.9(2) yes
C29 . C30 F31 117.1(2) yes
B5 . C33 C34 119.24(18) yes
B5 . C33 C41 127.39(18) yes
C34 . C33 C41 113.34(18) yes
C33 . C34 F35 119.15(18) yes
C33 . C34 C36 124.7(2) yes
F35 . C34 C36 116.17(19) yes
C34 . C36 F37 120.5(2) yes
C34 . C36 C38 119.2(2) yes
F37 . C36 C38 120.2(2) yes
C36 . C38 F39 120.8(2) yes
C36 . C38 C40 119.33(19) yes
F39 . C38 C40 119.8(2) yes
C38 . C40 C41 119.5(2) yes
C38 . C40 F43 119.8(2) yes
C41 . C40 F43 120.8(2) yes
C40 . C41 C33 123.9(2) yes
C40 . C41 F42 114.9(2) yes
C33 . C41 F42 121.17(18) yes
P1 . C44 C45 121.37(15) yes
P1 . C44 C51 118.54(15) yes
C45 . C44 C51 120.08(18) yes
C44 . C45 C46 124.7(2) yes
C44 . C45 C47 117.9(2) yes
C46 . C45 C47 117.3(2) yes
C45 . C46 H462 110.4 no
C45 . C46 H463 109.3 no
H462 . C46 H463 111.3 no
C45 . C46 H461 107.8 no
H462 . C46 H461 109.3 no
H463 . C46 H461 108.7 no
C45 . C47 C48 122.7(2) yes
C45 . C47 H471 117.8 no
C48 . C47 H471 119.5 no
C47 . C48 C49 120.6(2) yes
C47 . C48 C50 118.11(19) yes
C49 . C48 C50 121.2(2) yes
C48 . C49 H493 108.8 no
C48 . C49 H491 112.0 no
H493 . C49 H491 109.0 no
C48 . C49 H492 110.4 no
H493 . C49 H492 107.5 no
H491 . C49 H492 109.1 no
C48 . C50 C51 122.2(2) yes
C48 . C50 H501 119.7 no
C51 . C50 H501 118.1 no
C44 . C51 C50 118.54(19) yes
C44 . C51 C52 124.07(17) yes
C50 . C51 C52 117.34(19) yes
C51 . C52 H521 109.0 no
C51 . C52 H523 110.5 no
H521 . C52 H523 109.1 no
C51 . C52 H522 110.3 no
H521 . C52 H522 108.4 no
H523 . C52 H522 109.4 no
P1 . C53 C54 125.22(15) yes
P1 . C53 C59 114.74(15) yes
C54 . C53 C59 120.02(18) yes
C53 . C54 C55 124.62(18) yes
C53 . C54 C56 118.29(18) yes
C55 . C54 C56 117.09(18) yes
C54 . C55 H552 109.5 no
C54 . C55 H551 110.4 no
H552 . C55 H551 108.1 no
C54 . C55 H553 111.4 no
H552 . C55 H553 108.4 no
H551 . C55 H553 109.0 no
C54 . C56 C57 122.6(2) yes
C54 . C56 H561 118.8 no
C57 . C56 H561 118.5 no
C56 . C57 C58 117.85(19) yes
C56 . C57 C61 121.5(2) yes
C58 . C57 C61 120.6(2) yes
C57 . C58 C59 122.7(2) yes
C57 . C58 H581 118.8 no
C59 . C58 H581 118.6 no
C53 . C59 C58 118.44(19) yes
C53 . C59 C60 124.67(19) yes
C58 . C59 C60 116.89(19) yes
C59 . C60 H602 109.7 no
C59 . C60 H601 112.4 no
H602 . C60 H601 110.1 no
C59 . C60 H603 109.3 no
H602 . C60 H603 107.8 no
H601 . C60 H603 107.5 no
C57 . C61 H613 108.8 no
C57 . C61 H611 110.2 no
H613 . C61 H611 108.2 no
C57 . C61 H612 111.8 no
H613 . C61 H612 109.1 no
H611 . C61 H612 108.7 no
C63 . C62 H621 110.8 no
C63 . C62 H622 108.9 no
H621 . C62 H622 110.8 no
C63 . C62 H623 110.0 no
H621 . C62 H623 109.6 no
H622 . C62 H623 106.6 no
C62 . C63 C64 112.9(3) yes
C62 . C63 H631 111.7 no
C64 . C63 H631 110.7 no
C62 . C63 H632 108.9 no
C64 . C63 H632 108.8 no
H631 . C63 H632 103.4 no
C64 2_554 C64 C63 114.3(3) yes
C64 2_554 C64 H641 107.8 no
C63 . C64 H641 108.3 no
C64 2_554 C64 H642 107.7 no
C63 . C64 H642 109.1 no
H641 . C64 H642 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N2 . 1.7058(17) yes
P1 C10 . 1.802(2) yes
P1 C44 . 1.8071(19) yes
P1 C53 . 1.812(2) yes
N2 N3 . 1.267(2) yes
N3 O4 . 1.316(2) yes
O4 B5 . 1.542(3) yes
B5 C6 . 1.639(3) yes
B5 C22 . 1.648(3) yes
B5 C33 . 1.644(3) yes
C6 C7 . 1.408(3) yes
C6 C19 . 1.404(3) yes
C7 O8 . 1.416(2) yes
C7 C16 . 1.388(3) yes
O8 C9 . 1.370(2) yes
C9 C10 . 1.417(3) yes
C9 C14 . 1.397(3) yes
C10 C11 . 1.403(3) yes
C11 C12 . 1.380(3) yes
C11 H111 . 0.953 no
C12 C13 . 1.385(3) yes
C12 H121 . 0.950 no
C13 C14 . 1.394(3) yes
C13 H131 . 0.938 no
C14 C15 . 1.524(3) yes
C15 C16 . 1.526(3) yes
C15 C20 . 1.531(3) yes
C15 C21 . 1.544(3) yes
C16 C17 . 1.396(3) yes
C17 C18 . 1.386(3) yes
C17 H171 . 0.950 no
C18 C19 . 1.381(3) yes
C18 H181 . 0.956 no
C19 H191 . 0.955 no
C20 H203 . 0.978 no
C20 H201 . 0.965 no
C20 H202 . 0.969 no
C21 H211 . 0.970 no
C21 H212 . 0.971 no
C21 H213 . 0.967 no
C22 C23 . 1.380(3) yes
C22 C30 . 1.398(3) yes
C23 F24 . 1.354(3) yes
C23 C25 . 1.389(3) yes
C25 F26 . 1.340(3) yes
C25 C27 . 1.376(4) yes
C27 F28 . 1.349(3) yes
C27 C29 . 1.364(4) yes
C29 C30 . 1.380(3) yes
C29 F32 . 1.353(3) yes
C30 F31 . 1.352(3) yes
C33 C34 . 1.392(3) yes
C33 C41 . 1.387(3) yes
C34 F35 . 1.353(3) yes
C34 C36 . 1.381(3) yes
C36 F37 . 1.346(3) yes
C36 C38 . 1.366(4) yes
C38 F39 . 1.343(2) yes
C38 C40 . 1.378(4) yes
C40 C41 . 1.388(3) yes
C40 F43 . 1.340(3) yes
C41 F42 . 1.352(3) yes
C44 C45 . 1.412(3) yes
C44 C51 . 1.411(3) yes
C45 C46 . 1.510(3) yes
C45 C47 . 1.397(3) yes
C46 H462 . 0.953 no
C46 H463 . 0.968 no
C46 H461 . 0.957 no
C47 C48 . 1.378(3) yes
C47 H471 . 0.941 no
C48 C49 . 1.515(3) yes
C48 C50 . 1.385(3) yes
C49 H493 . 0.945 no
C49 H491 . 0.954 no
C49 H492 . 0.944 no
C50 C51 . 1.391(3) yes
C50 H501 . 0.935 no
C51 C52 . 1.504(3) yes
C52 H521 . 0.963 no
C52 H523 . 0.989 no
C52 H522 . 0.968 no
C53 C54 . 1.410(3) yes
C53 C59 . 1.422(3) yes
C54 C55 . 1.506(3) yes
C54 C56 . 1.398(3) yes
C55 H552 . 0.971 no
C55 H551 . 0.967 no
C55 H553 . 0.980 no
C56 C57 . 1.390(3) yes
C56 H561 . 0.950 no
C57 C58 . 1.383(3) yes
C57 C61 . 1.509(3) yes
C58 C59 . 1.393(3) yes
C58 H581 . 0.946 no
C59 C60 . 1.507(3) yes
C60 H602 . 0.966 no
C60 H601 . 0.945 no
C60 H603 . 0.963 no
C61 H613 . 0.960 no
C61 H611 . 0.946 no
C61 H612 . 0.949 no
C62 C63 . 1.543(4) yes
C62 H621 . 0.942 no
C62 H622 . 0.945 no
C62 H623 . 0.943 no
C63 C64 . 1.517(4) yes
C63 H631 . 0.983 no
C63 H632 . 0.989 no
C64 C64 2_554 1.518(5) yes
C64 H641 . 1.005 no
C64 H642 . 1.000 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 H191 C34 129.88(6) 0.955 2.497 3.194(3) yes
C55 H551 O8 137.71(6) 0.967 2.457 3.238(3) yes
C60 H601 N2 126.51(7) 0.945 2.542 3.196(3) yes
