#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:33:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549892.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_1549892
loop_
_publ_author_name
'Sung, Simon'
'Wang, Qingyang'
'Krämer, Tobias'
'Young, Rowan D.'
_publ_section_title
;
 Synthesis and reactivity of a PCcarbeneP cobalt(i) complex:
 the missing link in the cobalt PXP pincer series (X = B, C, N).
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8234
_journal_page_last               8241
_journal_paper_doi               10.1039/c8sc02782j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C80.50 H65 B1 Co1 F24 N1 P3'
_chemical_formula_sum            'C80.5 H65 B Co F24 N P3'
_chemical_formula_weight         1665.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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     direct
_audit_creation_date             2018-03-16
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                115.7837(19)
_cell_angle_beta                 99.469(2)
_cell_angle_gamma                97.331(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6883(9)
_cell_length_b                   18.4229(13)
_cell_length_c                   18.5758(12)
_cell_measurement_reflns_used    17374
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.619
_cell_measurement_theta_min      2.225
_cell_volume                     3758.4(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17374
_diffrn_reflns_theta_full        27.066
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         2.225
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9321
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         17320
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0007786
_refine_ls_shift/su_mean         0.0000205
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 7.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1299
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1298
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                10395
_reflns_number_total             17374
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.04
_oxford_diffrn_Wilson_scale      174.89
_oxford_refine_ls_r_factor_ref   0.1218
_oxford_refine_ls_scale          0.082733(14)
_oxford_reflns_number_all        17322
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title Compound_3
_cod_data_source_file            c8sc02782j3.cif
_cod_data_source_block           'global_CCDC2'
_cod_depositor_comments
'Adding full bibliography for 1549887--1549897.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C80.50 H65 B1 Co1 F24 N1 P3'
_cod_database_code               1549892
_iucr_refine_instructions_details_constraints
;
#
# Punched on 16/03/18 at 10:30:48
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 16/03/18 at 10:30:48
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(16) TO C(30) 
U(IJ)'S  0.0, 0.010000 = C(16) TO C(31) 
END                                                                             
;
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_adp
Co1 Co 0.50314(3) 0.16942(2) 0.86939(3) 0.0118 1.0000 Uani .
P1 P 0.33599(7) 0.18174(5) 0.85448(5) 0.0133 1.0000 Uani .
P2 P 0.61508(7) 0.28039(5) 0.88102(5) 0.0131 1.0000 Uani .
P3 P 0.48979(7) 0.07301(5) 0.74116(5) 0.0150 1.0000 Uani .
F48 F 0.57728(16) 0.25680(12) 0.60365(11) 0.0221 1.0000 Uani .
F50 F 0.72573(17) 0.24874(14) 0.56200(12) 0.0345 1.0000 Uani .
F51 F 0.6033(2) 0.13891(12) 0.52299(12) 0.0375 1.0000 Uani .
F56 F 0.58192(18) 0.23535(13) 0.21689(13) 0.0317 1.0000 Uani .
F57 F 0.60070(19) 0.12000(12) 0.21204(12) 0.0320 1.0000 Uani .
F58 F 0.72774(17) 0.22851(15) 0.28850(13) 0.0377 1.0000 Uani .
F67 F 0.00751(18) 0.32273(12) 0.17271(14) 0.0359 1.0000 Uani .
F68 F -0.0664(2) 0.21039(16) 0.06609(15) 0.0688 1.0000 Uani .
F69 F -0.1102(2) 0.2356(2) 0.1795(2) 0.0745 1.0000 Uani .
F74 F 0.30034(17) 0.02960(12) 0.08529(12) 0.0306 1.0000 Uani .
F75 F 0.1486(2) 0.00276(14) -0.00192(12) 0.0419 1.0000 Uani .
F76 F 0.1562(2) -0.04269(12) 0.08671(14) 0.0458 1.0000 Uani .
F84 F -0.09434(19) 0.25796(17) 0.46205(18) 0.0550 1.0000 Uani .
F85 F -0.14510(18) 0.14353(14) 0.46198(16) 0.0477 1.0000 Uani .
F86 F -0.0439(2) 0.24667(19) 0.56970(15) 0.0664 1.0000 Uani .
F88 F 0.0980(2) -0.04946(14) 0.42313(18) 0.0547 1.0000 Uani .
F89 F 0.2475(2) -0.02413(15) 0.39545(19) 0.0618 1.0000 Uani .
F90 F 0.2362(3) 0.02756(16) 0.52023(17) 0.0911 1.0000 Uani .
F98 F 0.4322(2) 0.57334(15) 0.68149(13) 0.0468 1.0000 Uani .
F99 F 0.3003(2) 0.48316(13) 0.67134(13) 0.0471 1.0000 Uani .
F100 F 0.2691(2) 0.58724(13) 0.65518(13) 0.0407 1.0000 Uani .
F102 F 0.3344(3) 0.48498(13) 0.29567(13) 0.0671 1.0000 Uani .
F103 F 0.2948(2) 0.58830(15) 0.38859(16) 0.0456 1.0000 Uani .
F104 F 0.45876(18) 0.57569(14) 0.40002(14) 0.0389 1.0000 Uani .
N1 N 0.6132(2) 0.13266(16) 0.93085(17) 0.0216 1.0000 Uani .
C1 C 0.5199(3) 0.23576(18) 0.99347(18) 0.0129 1.0000 Uani .
C2 C 0.5214(3) 0.14925(19) 0.96380(19) 0.0160 1.0000 Uani .
C3 C 0.4629(3) 0.0901(2) 0.9880(2) 0.0244 1.0000 Uani .
C4 C 0.5143(3) 0.34299(19) 0.78268(19) 0.0165 1.0000 Uani .
C5 C 0.4800(3) 0.4026(2) 0.7650(2) 0.0234 1.0000 Uani .
C6 C 0.4979(3) 0.4828(2) 0.8276(2) 0.0303 1.0000 Uani .
C7 C 0.5499(4) 0.5027(2) 0.9072(2) 0.0374 1.0000 Uani .
C8 C 0.5865(3) 0.4429(2) 0.9250(2) 0.0280 1.0000 Uani .
C9 C 0.6806(3) 0.32930(18) 0.99056(19) 0.0140 1.0000 Uani .
C10 C 0.6272(3) 0.30008(18) 1.03617(19) 0.0145 1.0000 Uani .
C11 C 0.5692(3) 0.36232(19) 0.86264(19) 0.0158 1.0000 Uani .
C15 C 0.4195(3) 0.25974(18) 1.02045(19) 0.0135 1.0000 Uani .
C16 C 0.3229(3) 0.23657(18) 0.96009(19) 0.0154 1.0000 Uani U
C18 C 0.2212(3) 0.09139(19) 0.81243(19) 0.0157 1.0000 Uani .
C19 C 0.1150(3) 0.0918(2) 0.7792(2) 0.0219 1.0000 Uani .
C20 C 0.0288(3) 0.0251(2) 0.7565(2) 0.0273 1.0000 Uani .
C21 C 0.0478(3) -0.0427(2) 0.7656(2) 0.0263 1.0000 Uani .
C22 C 0.1534(3) -0.0442(2) 0.7981(2) 0.0224 1.0000 Uani .
C23 C 0.2395(3) 0.0221(2) 0.8213(2) 0.0188 1.0000 Uani .
C24 C 0.2861(3) 0.24181(19) 0.8050(2) 0.0169 1.0000 Uani .
C25 C 0.2756(3) 0.3226(2) 0.8507(2) 0.0228 1.0000 Uani .
C26 C 0.2349(3) 0.3661(2) 0.8108(3) 0.0303 1.0000 Uani .
C27 C 0.2066(3) 0.3298(2) 0.7261(3) 0.0325 1.0000 Uani .
C28 C 0.2180(3) 0.2504(2) 0.6798(2) 0.0335 1.0000 Uani .
C29 C 0.2578(3) 0.2070(2) 0.7194(2) 0.0240 1.0000 Uani .
C30 C 0.2244(3) 0.2518(2) 0.9806(2) 0.0236 1.0000 Uani U
C31 C 0.2208(3) 0.2925(2) 1.0624(2) 0.0278 1.0000 Uani U
C32 C 0.3164(3) 0.3162(2) 1.1230(2) 0.0273 1.0000 Uani .
C33 C 0.4146(3) 0.30025(19) 1.1031(2) 0.0200 1.0000 Uani .
C34 C 0.6787(3) 0.3287(2) 1.1196(2) 0.0195 1.0000 Uani .
C35 C 0.7777(3) 0.3869(2) 1.1567(2) 0.0214 1.0000 Uani .
C36 C 0.8280(3) 0.4163(2) 1.1114(2) 0.0211 1.0000 Uani .
C37 C 0.7813(3) 0.3871(2) 1.0281(2) 0.0183 1.0000 Uani .
C38 C 0.7349(3) 0.2658(2) 0.8366(2) 0.0197 1.0000 Uani .
C39 C 0.8072(3) 0.2241(2) 0.8595(3) 0.0333 1.0000 Uani .
C40 C 0.8942(3) 0.2052(2) 0.8244(3) 0.0385 1.0000 Uani .
C41 C 0.9094(3) 0.2259(3) 0.7638(3) 0.0440 1.0000 Uani .
C42 C 0.8407(4) 0.2665(4) 0.7401(2) 0.0530 1.0000 Uani .
C43 C 0.7530(3) 0.2876(3) 0.7765(2) 0.0387 1.0000 Uani .
C45 C 0.3651(3) -0.00570(19) 0.6774(2) 0.0189 1.0000 Uani .
C46 C 0.5191(3) 0.1082(2) 0.6674(2) 0.0280 1.0000 Uani .
C47 C 0.5884(3) 0.0081(2) 0.7366(2) 0.0263 1.0000 Uani .
C49 C 0.6178(3) 0.2187(2) 0.5383(2) 0.0187 1.0000 Uani .
C52 C 0.5638(3) 0.22570(17) 0.46454(18) 0.0116 1.0000 Uani .
C53 C 0.6195(2) 0.21614(18) 0.40345(19) 0.0119 1.0000 Uani .
C54 C 0.5655(3) 0.21836(17) 0.33385(18) 0.0116 1.0000 Uani .
C55 C 0.6195(3) 0.2021(2) 0.2645(2) 0.0169 1.0000 Uani .
C59 C 0.4579(2) 0.22903(17) 0.32461(18) 0.0113 1.0000 Uani .
C60 C 0.3993(3) 0.23632(17) 0.38390(18) 0.0115 1.0000 Uani .
C61 C 0.4573(3) 0.23570(18) 0.45442(19) 0.0133 1.0000 Uani .
C63 C 0.2062(2) 0.21056(18) 0.27932(19) 0.0123 1.0000 Uani .
C64 C 0.1226(3) 0.24213(18) 0.25190(19) 0.0156 1.0000 Uani .
C65 C 0.0625(3) 0.20492(19) 0.1702(2) 0.0188 1.0000 Uani .
C66 C -0.0262(3) 0.2424(2) 0.1473(2) 0.0261 1.0000 Uani .
C70 C 0.0840(3) 0.1339(2) 0.1108(2) 0.0208 1.0000 Uani .
C71 C 0.1649(3) 0.10020(19) 0.13673(19) 0.0163 1.0000 Uani .
C72 C 0.2226(3) 0.13709(18) 0.21858(19) 0.0141 1.0000 Uani .
C73 C 0.1911(3) 0.0232(2) 0.0765(2) 0.0226 1.0000 Uani .
C77 C 0.2023(3) 0.20307(18) 0.41467(18) 0.0130 1.0000 Uani .
C78 C 0.2239(3) 0.13107(19) 0.41643(19) 0.0161 1.0000 Uani .
C79 C 0.1565(3) 0.08547(19) 0.4413(2) 0.0163 1.0000 Uani .
C80 C 0.0639(3) 0.1097(2) 0.4647(2) 0.0206 1.0000 Uani .
C81 C 0.0396(3) 0.18036(19) 0.4625(2) 0.0166 1.0000 Uani .
C82 C 0.1077(3) 0.22620(19) 0.43867(19) 0.0154 1.0000 Uani .
C83 C -0.0600(3) 0.2068(2) 0.4886(2) 0.0244 1.0000 Uani .
C87 C 0.1857(3) 0.0112(2) 0.4459(2) 0.0276 1.0000 Uani .
C91 C 0.2897(2) 0.35175(18) 0.42332(18) 0.0122 1.0000 Uani .
C92 C 0.3122(3) 0.39834(18) 0.38247(18) 0.0139 1.0000 Uani .
C93 C 0.3363(3) 0.48395(19) 0.42187(19) 0.0167 1.0000 Uani .
C94 C 0.3417(3) 0.52751(19) 0.5053(2) 0.0194 1.0000 Uani .
C95 C 0.3218(3) 0.48338(19) 0.54762(19) 0.0167 1.0000 Uani .
C96 C 0.2955(3) 0.39731(18) 0.50744(19) 0.0148 1.0000 Uani .
C97 C 0.3292(3) 0.5308(2) 0.6376(2) 0.0263 1.0000 Uani .
C101 C 0.3563(3) 0.5319(2) 0.3756(2) 0.0249 1.0000 Uani .
C105 C 0.8531(8) 0.4945(6) 0.8482(7) 0.0628 0.5000 Uani .
C106 C 0.9323(4) 0.4978(3) 0.9304(3) 0.0593 1.0000 Uani .
C107 C 0.9350(5) 0.5572(3) 1.0090(4) 0.0644 1.0000 Uani .
C108 C 1.0027(4) 0.5586(3) 1.0777(3) 0.0537 1.0000 Uani .
C109 C -0.0190(4) 0.5252(3) 0.6111(4) 0.0666 1.0000 Uani .
C110 C -0.0062(4) 0.4744(3) 0.5229(4) 0.0738 1.0000 Uani .
C111 C -0.0209(5) 0.4751(4) 0.6577(4) 0.0898 1.0000 Uani .
B1 B 0.2740(3) 0.2507(2) 0.3752(2) 0.0130 1.0000 Uani .
H33 H 0.3891 0.0985 0.9907 0.0384 1.0000 Uiso .
H32 H 0.5042 0.0992 1.0416 0.0379 1.0000 Uiso .
H31 H 0.4575 0.0334 0.9469 0.0379 1.0000 Uiso .
H41 H 0.5005 0.2870 0.7400 0.0209 1.0000 Uiso .
H51 H 0.4439 0.3880 0.7093 0.0290 1.0000 Uiso .
H61 H 0.4731 0.5236 0.8153 0.0375 1.0000 Uiso .
H71 H 0.5610 0.5582 0.9509 0.0455 1.0000 Uiso .
H81 H 0.6240 0.4575 0.9816 0.0333 1.0000 Uiso .
H191 H 0.1015 0.1393 0.7727 0.0272 1.0000 Uiso .
H201 H -0.0460 0.0259 0.7342 0.0335 1.0000 Uiso .
H211 H -0.0123 -0.0888 0.7493 0.0309 1.0000 Uiso .
H221 H 0.1678 -0.0917 0.8046 0.0271 1.0000 Uiso .
H231 H 0.3148 0.0215 0.8436 0.0225 1.0000 Uiso .
H251 H 0.2961 0.3489 0.9102 0.0276 1.0000 Uiso .
H261 H 0.2269 0.4214 0.8428 0.0384 1.0000 Uiso .
H271 H 0.1777 0.3600 0.6986 0.0392 1.0000 Uiso .
H281 H 0.1973 0.2249 0.6198 0.0413 1.0000 Uiso .
H291 H 0.2667 0.1514 0.6877 0.0302 1.0000 Uiso .
H301 H 0.1583 0.2333 0.9379 0.0284 1.0000 Uiso .
H311 H 0.1531 0.3041 1.0764 0.0350 1.0000 Uiso .
H321 H 0.3139 0.3445 1.1794 0.0332 1.0000 Uiso .
H331 H 0.4806 0.3167 1.1458 0.0256 1.0000 Uiso .
H341 H 0.6448 0.3081 1.1519 0.0244 1.0000 Uiso .
H351 H 0.8123 0.4065 1.2142 0.0264 1.0000 Uiso .
H361 H 0.8965 0.4568 1.1378 0.0254 1.0000 Uiso .
H371 H 0.8179 0.4070 0.9964 0.0224 1.0000 Uiso .
H391 H 0.7964 0.2080 0.9021 0.0411 1.0000 Uiso .
H401 H 0.9452 0.1769 0.8417 0.0482 1.0000 Uiso .
H411 H 0.9701 0.2116 0.7379 0.0523 1.0000 Uiso .
H421 H 0.8529 0.2809 0.6983 0.0629 1.0000 Uiso .
H431 H 0.7062 0.3186 0.7611 0.0501 1.0000 Uiso .
H452 H 0.3460 -0.0385 0.7034 0.0302 1.0000 Uiso .
H451 H 0.3772 -0.0411 0.6242 0.0304 1.0000 Uiso .
H453 H 0.3051 0.0203 0.6701 0.0303 1.0000 Uiso .
H461 H 0.5922 0.1431 0.6869 0.0428 1.0000 Uiso .
H462 H 0.5143 0.0610 0.6158 0.0433 1.0000 Uiso .
H463 H 0.4643 0.1394 0.6590 0.0429 1.0000 Uiso .
H473 H 0.6640 0.0410 0.7591 0.0399 1.0000 Uiso .
H472 H 0.5752 -0.0216 0.7666 0.0403 1.0000 Uiso .
H471 H 0.5817 -0.0325 0.6798 0.0404 1.0000 Uiso .
H531 H 0.6936 0.2087 0.4097 0.0156 1.0000 Uiso .
H591 H 0.4235 0.2305 0.2747 0.0144 1.0000 Uiso .
H611 H 0.4216 0.2421 0.4983 0.0161 1.0000 Uiso .
H641 H 0.1058 0.2917 0.2909 0.0197 1.0000 Uiso .
H701 H 0.0453 0.1099 0.0536 0.0253 1.0000 Uiso .
H721 H 0.2779 0.1110 0.2337 0.0177 1.0000 Uiso .
H781 H 0.2877 0.1113 0.3997 0.0202 1.0000 Uiso .
H801 H 0.0171 0.0781 0.4811 0.0247 1.0000 Uiso .
H821 H 0.0885 0.2751 0.4384 0.0204 1.0000 Uiso .
H921 H 0.3102 0.3697 0.3242 0.0172 1.0000 Uiso .
H941 H 0.3590 0.5872 0.5329 0.0245 1.0000 Uiso .
H961 H 0.2819 0.3681 0.5385 0.0190 1.0000 Uiso .
H1051 H 0.8571 0.4447 0.7995 0.0871 0.5000 Uiso .
H1052 H 0.8792 0.5422 0.8430 0.0870 0.5000 Uiso .
H1053 H 0.7796 0.4912 0.8541 0.0872 0.5000 Uiso .
H1071 H 0.8894 0.5976 1.0159 0.0796 1.0000 Uiso .
H1081 H 1.0026 0.6004 1.1324 0.0666 1.0000 Uiso .
H1091 H 0.0418 0.5765 0.6403 0.0810 1.0000 Uiso .
H1092 H -0.0888 0.5433 0.6070 0.0812 1.0000 Uiso .
H1101 H 0.0604 0.4515 0.5266 0.0844 1.0000 Uiso .
H1102 H -0.0691 0.4260 0.4885 0.0838 1.0000 Uiso .
H1113 H -0.0371 0.5074 0.7142 0.1274 1.0000 Uiso .
H1112 H 0.0514 0.4592 0.6670 0.1270 1.0000 Uiso .
H1111 H -0.0792 0.4243 0.6255 0.1270 1.0000 Uiso .
H12 H 0.6762 0.1729 0.9630 0.0326 1.0000 Uiso .
H11 H 0.6121 0.0782 0.9069 0.0326 1.0000 Uiso .
H1061 H 0.8867 0.4958 0.8820 0.0724 0.5000 Uiso .
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'
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'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 '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'
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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Co1 P2 . 111.09(3) yes
P1 . Co1 P3 . 98.14(4) yes
P2 . Co1 P3 . 103.58(3) yes
P1 . Co1 N1 . 141.18(8) yes
P2 . Co1 N1 . 98.41(8) yes
P3 . Co1 N1 . 98.81(8) yes
P1 . Co1 C1 . 86.79(9) yes
P2 . Co1 C1 . 86.10(8) yes
P3 . Co1 C1 . 166.54(8) yes
N1 . Co1 C1 . 70.17(12) yes
P1 . Co1 C2 . 100.61(10) yes
P2 . Co1 C2 . 117.39(10) yes
P3 . Co1 C2 . 123.97(10) yes
N1 . Co1 C2 . 41.71(12) yes
C1 . Co1 C2 . 42.58(12) yes
Co1 . P1 C16 . 103.60(11) yes
Co1 . P1 C18 . 121.41(11) yes
C16 . P1 C18 . 100.45(14) yes
Co1 . P1 C24 . 121.34(11) yes
C16 . P1 C24 . 104.53(15) yes
C18 . P1 C24 . 102.40(15) yes
Co1 . P2 C9 . 99.66(10) yes
Co1 . P2 C11 . 124.60(11) yes
C9 . P2 C11 . 105.24(14) yes
Co1 . P2 C38 . 118.74(11) yes
C9 . P2 C38 . 101.01(15) yes
C11 . P2 C38 . 103.99(15) yes
Co1 . P3 C45 . 122.91(11) yes
Co1 . P3 C46 . 117.41(11) yes
C45 . P3 C46 . 99.03(16) yes
Co1 . P3 C47 . 112.46(12) yes
C45 . P3 C47 . 100.45(16) yes
C46 . P3 C47 . 101.18(17) yes
Co1 . N1 C2 . 65.50(17) yes
Co1 . N1 H12 . 113.7 no
C2 . N1 H12 . 112.7 no
Co1 . N1 H11 . 116.0 no
C2 . N1 H11 . 111.7 no
H12 . N1 H11 . 123.1 no
Co1 . C1 C2 . 64.52(16) yes
Co1 . C1 C10 . 112.1(2) yes
C2 . C1 C10 . 119.2(3) yes
Co1 . C1 C15 . 116.6(2) yes
C2 . C1 C15 . 115.4(3) yes
C10 . C1 C15 . 117.7(3) yes
C1 . C2 N1 . 109.9(3) yes
C1 . C2 Co1 . 72.90(17) yes
N1 . C2 Co1 . 72.80(17) yes
C1 . C2 C3 . 126.9(3) yes
N1 . C2 C3 . 120.1(3) yes
Co1 . C2 C3 . 136.8(2) yes
C2 . C3 H33 . 110.1 no
C2 . C3 H32 . 109.2 no
H33 . C3 H32 . 110.0 no
C2 . C3 H31 . 109.6 no
H33 . C3 H31 . 108.6 no
H32 . C3 H31 . 109.3 no
C5 . C4 C11 . 121.1(3) yes
C5 . C4 H41 . 120.3 no
C11 . C4 H41 . 118.7 no
C4 . C5 C6 . 119.6(3) yes
C4 . C5 H51 . 119.5 no
C6 . C5 H51 . 120.9 no
C5 . C6 C7 . 120.2(3) yes
C5 . C6 H61 . 119.4 no
C7 . C6 H61 . 120.5 no
C6 . C7 C8 . 120.3(3) yes
C6 . C7 H71 . 120.1 no
C8 . C7 H71 . 119.6 no
C7 . C8 C11 . 120.0(3) yes
C7 . C8 H81 . 119.9 no
C11 . C8 H81 . 120.0 no
P2 . C9 C10 . 114.8(2) yes
P2 . C9 C37 . 124.5(2) yes
C10 . C9 C37 . 120.6(3) yes
C1 . C10 C9 . 119.5(3) yes
C1 . C10 C34 . 122.3(3) yes
C9 . C10 C34 . 118.1(3) yes
P2 . C11 C4 . 118.6(2) yes
P2 . C11 C8 . 122.6(3) yes
C4 . C11 C8 . 118.8(3) yes
C1 . C15 C16 . 118.3(3) yes
C1 . C15 C33 . 124.1(3) yes
C16 . C15 C33 . 117.6(3) yes
P1 . C16 C15 . 114.6(2) yes
P1 . C16 C30 . 123.8(3) yes
C15 . C16 C30 . 121.5(3) yes
P1 . C18 C19 . 122.7(2) yes
P1 . C18 C23 . 118.5(2) yes
C19 . C18 C23 . 118.5(3) yes
C18 . C19 C20 . 120.5(3) yes
C18 . C19 H191 . 119.2 no
C20 . C19 H191 . 120.4 no
C19 . C20 C21 . 120.5(3) yes
C19 . C20 H201 . 120.4 no
C21 . C20 H201 . 119.1 no
C20 . C21 C22 . 119.7(3) yes
C20 . C21 H211 . 119.9 no
C22 . C21 H211 . 120.4 no
C21 . C22 C23 . 120.2(3) yes
C21 . C22 H221 . 120.5 no
C23 . C22 H221 . 119.3 no
C18 . C23 C22 . 120.7(3) yes
C18 . C23 H231 . 118.3 no
C22 . C23 H231 . 121.0 no
P1 . C24 C25 . 121.9(3) yes
P1 . C24 C29 . 119.9(2) yes
C25 . C24 C29 . 118.3(3) yes
C24 . C25 C26 . 120.3(3) yes
C24 . C25 H251 . 120.2 no
C26 . C25 H251 . 119.5 no
C25 . C26 C27 . 120.2(3) yes
C25 . C26 H261 . 119.6 no
C27 . C26 H261 . 120.2 no
C26 . C27 C28 . 120.3(3) yes
C26 . C27 H271 . 119.9 no
C28 . C27 H271 . 119.8 no
C27 . C28 C29 . 119.5(3) yes
C27 . C28 H281 . 119.9 no
C29 . C28 H281 . 120.5 no
C24 . C29 C28 . 121.4(3) yes
C24 . C29 H291 . 118.3 no
C28 . C29 H291 . 120.3 no
C16 . C30 C31 . 120.4(3) yes
C16 . C30 H301 . 120.0 no
C31 . C30 H301 . 119.6 no
C30 . C31 C32 . 118.6(3) yes
C30 . C31 H311 . 120.2 no
C32 . C31 H311 . 121.2 no
C31 . C32 C33 . 121.4(3) yes
C31 . C32 H321 . 118.6 no
C33 . C32 H321 . 120.0 no
C15 . C33 C32 . 120.5(3) yes
C15 . C33 H331 . 118.8 no
C32 . C33 H331 . 120.7 no
C10 . C34 C35 . 121.0(3) yes
C10 . C34 H341 . 119.8 no
C35 . C34 H341 . 119.2 no
C34 . C35 C36 . 120.1(3) yes
C34 . C35 H351 . 120.5 no
C36 . C35 H351 . 119.4 no
C35 . C36 C37 . 120.3(3) yes
C35 . C36 H361 . 119.4 no
C37 . C36 H361 . 120.2 no
C9 . C37 C36 . 119.8(3) yes
C9 . C37 H371 . 120.3 no
C36 . C37 H371 . 119.9 no
P2 . C38 C39 . 118.3(3) yes
P2 . C38 C43 . 123.8(3) yes
C39 . C38 C43 . 117.6(3) yes
C38 . C39 C40 . 122.0(4) yes
C38 . C39 H391 . 119.3 no
C40 . C39 H391 . 118.7 no
C39 . C40 C41 . 119.5(4) yes
C39 . C40 H401 . 121.4 no
C41 . C40 H401 . 119.2 no
C40 . C41 C42 . 120.1(4) yes
C40 . C41 H411 . 119.7 no
C42 . C41 H411 . 120.2 no
C41 . C42 C43 . 121.0(4) yes
C41 . C42 H421 . 118.9 no
C43 . C42 H421 . 120.1 no
C42 . C43 C38 . 119.9(4) yes
C42 . C43 H431 . 120.8 no
C38 . C43 H431 . 119.3 no
P3 . C45 H452 . 110.0 no
P3 . C45 H451 . 109.3 no
H452 . C45 H451 . 109.0 no
P3 . C45 H453 . 109.9 no
H452 . C45 H453 . 108.6 no
H451 . C45 H453 . 109.9 no
P3 . C46 H461 . 110.7 no
P3 . C46 H462 . 109.0 no
H461 . C46 H462 . 108.8 no
P3 . C46 H463 . 109.3 no
H461 . C46 H463 . 109.8 no
H462 . C46 H463 . 109.2 no
P3 . C47 H473 . 111.4 no
P3 . C47 H472 . 110.6 no
H473 . C47 H472 . 109.0 no
P3 . C47 H471 . 110.5 no
H473 . C47 H471 . 107.7 no
H472 . C47 H471 . 107.4 no
F51 . C49 F48 . 105.6(3) yes
F51 . C49 F50 . 105.9(3) yes
F48 . C49 F50 . 107.4(3) yes
F51 . C49 C52 . 111.3(3) yes
F48 . C49 C52 . 113.0(3) yes
F50 . C49 C52 . 113.1(3) yes
C49 . C52 C53 . 119.1(3) yes
C49 . C52 C61 . 120.3(3) yes
C53 . C52 C61 . 120.5(3) yes
C52 . C53 C54 . 117.9(3) yes
C52 . C53 H531 . 121.1 no
C54 . C53 H531 . 120.9 no
C53 . C54 C55 . 119.3(3) yes
C53 . C54 C59 . 121.0(3) yes
C55 . C54 C59 . 119.4(3) yes
C54 . C55 F57 . 111.8(2) yes
C54 . C55 F56 . 113.1(3) yes
F57 . C55 F56 . 104.6(3) yes
C54 . C55 F58 . 113.9(3) yes
F57 . C55 F58 . 105.5(3) yes
F56 . C55 F58 . 107.3(3) yes
C54 . C59 C60 . 122.1(3) yes
C54 . C59 H591 . 118.0 no
C60 . C59 H591 . 119.9 no
C59 . C60 C61 . 115.4(3) yes
C59 . C60 B1 . 122.9(3) yes
C61 . C60 B1 . 121.6(3) yes
C60 . C61 C52 . 123.1(3) yes
C60 . C61 H611 . 119.1 no
C52 . C61 H611 . 117.8 no
C64 . C63 C72 . 114.8(3) yes
C64 . C63 B1 . 123.5(3) yes
C72 . C63 B1 . 121.5(3) yes
C63 . C64 C65 . 122.6(3) yes
C63 . C64 H641 . 119.0 no
C65 . C64 H641 . 118.4 no
C64 . C65 C66 . 118.7(3) yes
C64 . C65 C70 . 121.0(3) yes
C66 . C65 C70 . 120.3(3) yes
C65 . C66 F68 . 113.7(3) yes
C65 . C66 F67 . 112.7(3) yes
F68 . C66 F67 . 104.3(3) yes
C65 . C66 F69 . 112.9(3) yes
F68 . C66 F69 . 107.0(3) yes
F67 . C66 F69 . 105.5(3) yes
C65 . C70 C71 . 117.5(3) yes
C65 . C70 H701 . 121.1 no
C71 . C70 H701 . 121.4 no
C70 . C71 C72 . 120.7(3) yes
C70 . C71 C73 . 120.4(3) yes
C72 . C71 C73 . 118.8(3) yes
C63 . C72 C71 . 123.2(3) yes
C63 . C72 H721 . 119.2 no
C71 . C72 H721 . 117.6 no
C71 . C73 F74 . 112.1(3) yes
C71 . C73 F76 . 112.6(3) yes
F74 . C73 F76 . 104.7(3) yes
C71 . C73 F75 . 113.8(3) yes
F74 . C73 F75 . 106.4(3) yes
F76 . C73 F75 . 106.7(3) yes
C78 . C77 C82 . 116.0(3) yes
C78 . C77 B1 . 122.0(3) yes
C82 . C77 B1 . 121.6(3) yes
C77 . C78 C79 . 122.3(3) yes
C77 . C78 H781 . 119.9 no
C79 . C78 H781 . 117.7 no
C78 . C79 C80 . 120.4(3) yes
C78 . C79 C87 . 120.4(3) yes
C80 . C79 C87 . 119.2(3) yes
C79 . C80 C81 . 118.5(3) yes
C79 . C80 H801 . 120.5 no
C81 . C80 H801 . 120.9 no
C80 . C81 C82 . 120.9(3) yes
C80 . C81 C83 . 118.4(3) yes
C82 . C81 C83 . 120.7(3) yes
C77 . C82 C81 . 121.8(3) yes
C77 . C82 H821 . 119.6 no
C81 . C82 H821 . 118.5 no
C81 . C83 F85 . 112.8(3) yes
C81 . C83 F84 . 113.6(3) yes
F85 . C83 F84 . 106.1(3) yes
C81 . C83 F86 . 112.6(3) yes
F85 . C83 F86 . 105.9(3) yes
F84 . C83 F86 . 105.2(3) yes
C79 . C87 F88 . 112.6(3) yes
C79 . C87 F89 . 113.2(3) yes
F88 . C87 F89 . 103.8(3) yes
C79 . C87 F90 . 112.9(3) yes
F88 . C87 F90 . 105.9(3) yes
F89 . C87 F90 . 107.8(4) yes
C92 . C91 C96 . 115.8(3) yes
C92 . C91 B1 . 119.9(3) yes
C96 . C91 B1 . 123.8(3) yes
C91 . C92 C93 . 122.6(3) yes
C91 . C92 H921 . 119.0 no
C93 . C92 H921 . 118.4 no
C92 . C93 C94 . 120.4(3) yes
C92 . C93 C101 . 121.2(3) yes
C94 . C93 C101 . 118.4(3) yes
C93 . C94 C95 . 118.4(3) yes
C93 . C94 H941 . 120.5 no
C95 . C94 H941 . 121.1 no
C94 . C95 C96 . 121.0(3) yes
C94 . C95 C97 . 117.9(3) yes
C96 . C95 C97 . 121.0(3) yes
C91 . C96 C95 . 121.8(3) yes
C91 . C96 H961 . 118.9 no
C95 . C96 H961 . 119.2 no
C95 . C97 F98 . 112.4(3) yes
C95 . C97 F99 . 113.4(3) yes
F98 . C97 F99 . 104.9(3) yes
C95 . C97 F100 . 113.3(3) yes
F98 . C97 F100 . 104.9(3) yes
F99 . C97 F100 . 107.3(3) yes
C93 . C101 F103 . 111.6(3) yes
C93 . C101 F104 . 112.7(3) yes
F103 . C101 F104 . 104.4(3) yes
C93 . C101 F102 . 113.1(3) yes
F103 . C101 F102 . 106.8(3) yes
F104 . C101 F102 . 107.7(3) yes
C106 . C105 H1051 . 107.9 no
C106 . C105 H1052 . 109.5 no
H1051 . C105 H1052 . 109.5 no
C106 . C105 H1053 . 108.7 no
H1051 . C105 H1053 . 109.8 no
H1052 . C105 H1053 . 111.4 no
C106 . C105 H1061 . 1.0 no
H1051 . C105 H1061 . 107.3 no
H1052 . C105 H1061 . 109.1 no
H1053 . C105 H1061 . 109.7 no
C105 . C106 C108 2_767 120.9(6) yes
C105 . C106 C107 . 120.8(6) yes
C108 2_767 C106 C107 . 118.3(5) yes
C105 . C106 H1061 . 0.7 no
C108 2_767 C106 H1061 . 120.4 no
C107 . C106 H1061 . 121.3 no
C106 . C107 C108 . 119.7(5) yes
C106 . C107 H1071 . 119.4 no
C108 . C107 H1071 . 120.9 no
C107 . C108 C106 2_767 122.0(5) yes
C107 . C108 H1081 . 118.3 no
C106 2_767 C108 H1081 . 119.6 no
C110 . C109 C111 . 112.0(5) yes
C110 . C109 H1091 . 108.3 no
C111 . C109 H1091 . 112.0 no
C110 . C109 H1092 . 108.1 no
C111 . C109 H1092 . 109.0 no
H1091 . C109 H1092 . 107.2 no
C109 . C110 C110 2_566 113.1(6) yes
C109 . C110 H1101 . 108.3 no
C110 2_566 C110 H1101 . 108.6 no
C109 . C110 H1102 . 112.2 no
C110 2_566 C110 H1102 . 107.9 no
H1101 . C110 H1102 . 106.5 no
C109 . C111 H1113 . 111.6 no
C109 . C111 H1112 . 111.3 no
H1113 . C111 H1112 . 108.1 no
C109 . C111 H1111 . 109.1 no
H1113 . C111 H1111 . 107.8 no
H1112 . C111 H1111 . 108.8 no
C77 . B1 C91 . 113.1(3) yes
C77 . B1 C60 . 111.1(3) yes
C91 . B1 C60 . 104.4(2) yes
C77 . B1 C63 . 104.3(2) yes
C91 . B1 C63 . 111.9(3) yes
C60 . B1 C63 . 112.1(3) yes
C106 . H1061 C105 . 178.3 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
Co1 P1 . 2.1472(10) yes
Co1 P2 . 2.2399(9) yes
Co1 P3 . 2.2288(9) yes
Co1 N1 . 2.026(3) yes
Co1 C1 . 2.043(3) yes
Co1 C2 . 1.930(3) yes
P1 C16 . 1.823(3) yes
P1 C18 . 1.838(3) yes
P1 C24 . 1.828(3) yes
P2 C9 . 1.817(3) yes
P2 C11 . 1.828(3) yes
P2 C38 . 1.841(3) yes
P3 C45 . 1.820(3) yes
P3 C46 . 1.821(3) yes
P3 C47 . 1.825(4) yes
F48 C49 . 1.337(4) yes
F50 C49 . 1.331(4) yes
F51 C49 . 1.351(4) yes
F56 C55 . 1.338(4) yes
F57 C55 . 1.357(4) yes
F58 C55 . 1.327(4) yes
F67 C66 . 1.326(4) yes
F68 C66 . 1.334(4) yes
F69 C66 . 1.323(4) yes
F74 C73 . 1.353(4) yes
F75 C73 . 1.329(4) yes
F76 C73 . 1.340(4) yes
F84 C83 . 1.326(4) yes
F85 C83 . 1.332(4) yes
F86 C83 . 1.323(4) yes
F88 C87 . 1.336(4) yes
F89 C87 . 1.326(4) yes
F90 C87 . 1.305(4) yes
F98 C97 . 1.348(4) yes
F99 C97 . 1.331(4) yes
F100 C97 . 1.326(4) yes
F102 C101 . 1.309(4) yes
F103 C101 . 1.340(4) yes
F104 C101 . 1.329(4) yes
N1 C2 . 1.411(4) yes
N1 H12 . 0.923 no
N1 H11 . 0.900 no
C1 C2 . 1.446(4) yes
C1 C10 . 1.517(4) yes
C1 C15 . 1.493(4) yes
C2 C3 . 1.506(4) yes
C3 H33 . 0.974 no
C3 H32 . 0.977 no
C3 H31 . 0.975 no
C4 C5 . 1.376(5) yes
C4 C11 . 1.398(4) yes
C4 H41 . 0.960 no
C5 C6 . 1.385(5) yes
C5 H51 . 0.961 no
C6 C7 . 1.378(5) yes
C6 H61 . 0.951 no
C7 C8 . 1.391(5) yes
C7 H71 . 0.964 no
C8 C11 . 1.389(5) yes
C8 H81 . 0.981 no
C9 C10 . 1.400(4) yes
C9 C37 . 1.402(4) yes
C10 C34 . 1.405(4) yes
C15 C16 . 1.393(4) yes
C15 C33 . 1.402(4) yes
C16 C30 . 1.393(5) yes
C18 C19 . 1.390(5) yes
C18 C23 . 1.398(4) yes
C19 C20 . 1.393(5) yes
C19 H191 . 0.965 no
C20 C21 . 1.376(5) yes
C20 H201 . 0.976 no
C21 C22 . 1.384(5) yes
C21 H211 . 0.964 no
C22 C23 . 1.386(4) yes
C22 H221 . 0.969 no
C23 H231 . 0.980 no
C24 C25 . 1.393(5) yes
C24 C29 . 1.391(5) yes
C25 C26 . 1.398(5) yes
C25 H251 . 0.965 no
C26 C27 . 1.375(5) yes
C26 H261 . 0.961 no
C27 C28 . 1.380(5) yes
C27 H271 . 0.969 no
C28 C29 . 1.388(5) yes
C28 H281 . 0.975 no
C29 H291 . 0.966 no
C30 C31 . 1.384(5) yes
C30 H301 . 0.961 no
C31 C32 . 1.384(5) yes
C31 H311 . 0.960 no
C32 C33 . 1.388(5) yes
C32 H321 . 0.954 no
C33 H331 . 0.963 no
C34 C35 . 1.390(5) yes
C34 H341 . 0.964 no
C35 C36 . 1.377(5) yes
C35 H351 . 0.966 no
C36 C37 . 1.388(5) yes
C36 H361 . 0.963 no
C37 H371 . 0.966 no
C38 C39 . 1.397(5) yes
C38 C43 . 1.382(5) yes
C39 C40 . 1.380(5) yes
C39 H391 . 0.981 no
C40 C41 . 1.371(6) yes
C40 H401 . 0.977 no
C41 C42 . 1.356(6) yes
C41 H411 . 0.979 no
C42 C43 . 1.406(6) yes
C42 H421 . 0.950 no
C43 H431 . 0.965 no
C45 H452 . 0.954 no
C45 H451 . 0.969 no
C45 H453 . 0.971 no
C46 H461 . 0.970 no
C46 H462 . 0.959 no
C46 H463 . 0.991 no
C47 H473 . 0.980 no
C47 H472 . 0.954 no
C47 H471 . 0.973 no
C49 C52 . 1.494(4) yes
C52 C53 . 1.393(4) yes
C52 C61 . 1.380(4) yes
C53 C54 . 1.380(4) yes
C53 H531 . 0.962 no
C54 C55 . 1.493(4) yes
C54 C59 . 1.397(4) yes
C59 C60 . 1.396(4) yes
C59 H591 . 0.971 no
C60 C61 . 1.398(4) yes
C60 B1 . 1.638(5) yes
C61 H611 . 0.966 no
C63 C64 . 1.400(4) yes
C63 C72 . 1.403(4) yes
C63 B1 . 1.628(5) yes
C64 C65 . 1.390(5) yes
C64 H641 . 0.964 no
C65 C66 . 1.491(5) yes
C65 C70 . 1.392(5) yes
C70 C71 . 1.390(5) yes
C70 H701 . 0.965 no
C71 C72 . 1.385(4) yes
C71 C73 . 1.495(5) yes
C72 H721 . 0.969 no
C77 C78 . 1.401(4) yes
C77 C82 . 1.401(4) yes
C77 B1 . 1.645(4) yes
C78 C79 . 1.392(4) yes
C78 H781 . 0.972 no
C79 C80 . 1.377(5) yes
C79 C87 . 1.496(5) yes
C80 C81 . 1.391(5) yes
C80 H801 . 0.954 no
C81 C82 . 1.386(4) yes
C81 C83 . 1.490(5) yes
C82 H821 . 0.965 no
C91 C92 . 1.403(4) yes
C91 C96 . 1.399(4) yes
C91 B1 . 1.645(4) yes
C92 C93 . 1.384(4) yes
C92 H921 . 0.970 no
C93 C94 . 1.386(4) yes
C93 C101 . 1.504(4) yes
C94 C95 . 1.382(4) yes
C94 H941 . 0.964 no
C95 C96 . 1.391(4) yes
C95 C97 . 1.491(5) yes
C96 H961 . 0.965 no
C105 C106 . 1.655(12) yes
C105 H1051 . 0.984 no
C105 H1052 . 0.951 no
C105 H1053 . 0.955 no
C105 H1061 . 0.686 no
C106 C108 2_767 1.381(7) yes
C106 C107 . 1.385(7) yes
C106 H1061 . 0.969 no
C107 C108 . 1.404(8) yes
C107 H1071 . 0.978 no
C108 H1081 . 0.972 no
C109 C110 . 1.542(8) yes
C109 C111 . 1.516(9) yes
C109 H1091 . 1.006 no
C109 H1092 . 0.989 no
C110 C110 2_566 1.530(12) yes
C110 H1101 . 0.997 no
C110 H1102 . 0.997 no
C111 H1113 . 1.028 no
C111 H1112 . 1.009 no
C111 H1111 . 0.986 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
C43 H431 C4 132.1(2) 0.965 2.595 3.321(6) yes
