#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/96/4119664.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_4119664
loop_
_publ_author_name
'Seth L. Marquard'
'Mark W. Bezpalko'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_contact_author_address
;Department of Chemistry
Brandeis University
415 South St. MS 015
Waltham, MA 02454 USA
;
_publ_contact_author_email       thomasc@brandeis.edu
_publ_contact_author_fax         781-736-2516
_publ_contact_author_name        'Christine M. Thomas'
_publ_contact_author_phone       781-736-2576
_publ_section_title
;
 Stoichiometric C=O Bond Oxidative Addition of Benzophenone by a Discrete
 Radical Intermediate To Form a Cobalt(I) Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6018
_journal_page_last               6021
_journal_paper_doi               10.1021/ja4022683
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C60.50 H91 Co1 N3 O1 P3 Zr1'
_chemical_formula_sum            'C60.5 H91 Co N3 O P3 Zr'
_chemical_formula_weight         1119.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2012-11-26
_audit_creation_method           CRYSTALS_ver_14.52
_cell_angle_alpha                90
_cell_angle_beta                 97.893(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.887(4)
_cell_length_b                   13.0471(12)
_cell_length_c                   20.6865(16)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    135
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     11732.8(18)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      135
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58425
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_min         1.988
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.46
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         14159
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.0018558
_refine_ls_shift/su_mean         0.0000674
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +11.70P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1176
_reflns_limit_h_max              57
_reflns_limit_h_min              -57
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                8350
_reflns_number_total             14159
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1202
_oxford_refine_ls_scale          0.035027(2)
_oxford_reflns_number_all        14159
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'slmIII_120b_0m in C2/c'
_cod_data_source_file            ja4022683_si_002_2.cif
_cod_data_source_block           4
_cod_original_cell_volume        11732.8(17)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C60.50 H91 Co1 N3 O1 P3 Zr1'
_cod_database_code               4119664
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK 
CONT SCALE 
CONT ZR   (    1 ,X'S,U'S)  UNTIL C    (   58 ) 
CONT C    (  60 ,X'S,U[ISO])  UNTIL C    (   62 ) 
CONT H(391,X'S,U[ISO]) UNTIL H(393) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
REM RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,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) 
ANGLE 109.000000 , 0.300000 = C(60) TO C(61) TO C(62) 
DISTANCE 1.540000 , 0.015000 = C(60) TO C(60,2,1,1) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.631484(8) 0.83818(3) 0.533417(17) 0.0156 1.0000 Uani . . .
Co1 Co 0.624589(11) 0.98817(4) 0.44445(2) 0.0176 1.0000 Uani . . .
P1 P 0.64791(2) 0.85862(7) 0.39672(5) 0.0186 1.0000 Uani . . .
P2 P 0.57723(2) 0.95902(8) 0.46993(5) 0.0205 1.0000 Uani . . .
P3 P 0.67949(2) 0.62359(8) 0.68067(5) 0.0204 1.0000 Uani . . .
O1 O 0.63879(5) 0.74529(18) 0.60944(12) 0.0193 1.0000 Uani . . .
N1 N 0.64958(6) 0.7646(2) 0.45352(14) 0.0174 1.0000 Uani . . .
N2 N 0.58260(6) 0.8599(2) 0.52301(15) 0.0202 1.0000 Uani . . .
N3 N 0.64823(6) 0.9806(2) 0.53425(14) 0.0171 1.0000 Uani . . .
C1 C 0.67256(8) 0.6852(3) 0.45855(17) 0.0180 1.0000 Uani . . .
C2 C 0.70038(8) 0.6979(3) 0.50081(17) 0.0168 1.0000 Uani . . .
C3 C 0.70581(8) 0.7859(3) 0.54800(18) 0.0220 1.0000 Uani . . .
C4 C 0.72310(8) 0.6228(3) 0.50202(19) 0.0244 1.0000 Uani . . .
C5 C 0.71950(9) 0.5353(3) 0.46446(19) 0.0256 1.0000 Uani . . .
C6 C 0.74539(10) 0.4600(3) 0.4624(2) 0.0414 1.0000 Uani . . .
C7 C 0.69105(9) 0.5211(3) 0.42694(18) 0.0261 1.0000 Uani . . .
C8 C 0.66754(8) 0.5928(3) 0.42335(18) 0.0225 1.0000 Uani . . .
C9 C 0.63724(9) 0.5678(3) 0.3841(2) 0.0314 1.0000 Uani . . .
C10 C 0.68930(8) 0.8823(3) 0.38603(19) 0.0240 1.0000 Uani . . .
C11 C 0.70314(9) 0.8060(3) 0.3419(2) 0.0340 1.0000 Uani . . .
C12 C 0.69638(8) 0.9925(3) 0.3677(2) 0.0277 1.0000 Uani . . .
C13 C 0.63118(8) 0.8106(3) 0.31499(18) 0.0247 1.0000 Uani . . .
C14 C 0.59799(9) 0.7744(3) 0.3139(2) 0.0344 1.0000 Uani . . .
C15 C 0.63273(10) 0.8918(4) 0.2631(2) 0.0393 1.0000 Uani . . .
C16 C 0.55877(8) 0.7997(3) 0.54661(19) 0.0233 1.0000 Uani . . .
C17 C 0.54796(9) 0.7096(3) 0.5131(2) 0.0301 1.0000 Uani . . .
C18 C 0.56196(10) 0.6689(3) 0.4560(2) 0.0403 1.0000 Uani . . .
C19 C 0.52460(9) 0.6529(3) 0.5346(2) 0.0402 1.0000 Uani . . .
C20 C 0.51228(9) 0.6784(4) 0.5902(3) 0.0427 1.0000 Uani . . .
C21 C 0.48669(11) 0.6138(4) 0.6126(3) 0.0657 1.0000 Uani . . .
C22 C 0.52404(9) 0.7634(4) 0.6247(2) 0.0403 1.0000 Uani . . .
C23 C 0.54693(8) 0.8252(3) 0.6041(2) 0.0273 1.0000 Uani . . .
C24 C 0.55795(9) 0.9150(3) 0.6455(2) 0.0346 1.0000 Uani . . .
C25 C 0.54503(8) 0.9256(3) 0.40526(19) 0.0251 1.0000 Uani . . .
C26 C 0.51289(8) 0.9219(3) 0.4265(2) 0.0322 1.0000 Uani . . .
C27 C 0.54483(9) 0.9909(3) 0.3439(2) 0.0337 1.0000 Uani . . .
C28 C 0.56209(8) 1.0676(3) 0.51446(19) 0.0228 1.0000 Uani . . .
C29 C 0.58656(9) 1.1099(3) 0.5679(2) 0.0290 1.0000 Uani . . .
C30 C 0.54991(9) 1.1571(3) 0.4705(2) 0.0336 1.0000 Uani . . .
C31 C 0.66597(8) 1.0657(3) 0.55298(17) 0.0174 1.0000 Uani . . .
C32 C 0.68426(8) 1.0721(3) 0.61503(18) 0.0190 1.0000 Uani . . .
C33 C 0.68382(8) 0.9843(3) 0.66213(18) 0.0237 1.0000 Uani . . .
C34 C 0.70284(8) 1.1575(3) 0.63096(18) 0.0215 1.0000 Uani . . .
C35 C 0.70459(8) 1.2386(3) 0.58786(19) 0.0238 1.0000 Uani . . .
C36 C 0.72658(9) 1.3260(3) 0.6049(2) 0.0360 1.0000 Uani . . .
C37 C 0.68590(8) 1.2334(3) 0.52858(19) 0.0230 1.0000 Uani . . .
C38 C 0.66617(8) 1.1514(3) 0.51105(18) 0.0190 1.0000 Uani . . .
C39 C 0.64514(9) 1.1536(3) 0.4482(2) 0.0228 1.0000 Uani . . .
C40 C 0.63707(8) 0.6562(3) 0.64961(18) 0.0204 1.0000 Uani . . .
C41 C 0.61967(8) 0.6817(3) 0.70582(18) 0.0204 1.0000 Uani . . .
C42 C 0.61567(8) 0.7816(3) 0.72494(19) 0.0257 1.0000 Uani . . .
C43 C 0.60125(9) 0.8046(4) 0.7788(2) 0.0356 1.0000 Uani . . .
C44 C 0.59000(9) 0.7269(4) 0.8138(2) 0.0371 1.0000 Uani . . .
C45 C 0.59367(9) 0.6270(4) 0.7961(2) 0.0352 1.0000 Uani . . .
C46 C 0.60873(8) 0.6036(3) 0.7434(2) 0.0290 1.0000 Uani . . .
C47 C 0.62262(8) 0.5698(3) 0.60523(18) 0.0208 1.0000 Uani . . .
C48 C 0.59208(9) 0.5406(3) 0.6032(2) 0.0314 1.0000 Uani . . .
C49 C 0.58000(10) 0.4609(3) 0.5626(2) 0.0383 1.0000 Uani . . .
C50 C 0.59807(10) 0.4108(3) 0.5232(2) 0.0371 1.0000 Uani . . .
C51 C 0.62812(10) 0.4420(3) 0.5227(2) 0.0353 1.0000 Uani . . .
C52 C 0.64029(9) 0.5210(3) 0.56278(19) 0.0272 1.0000 Uani . . .
C53 C 0.69003(8) 0.7337(3) 0.73753(18) 0.0224 1.0000 Uani . . .
C54 C 0.68433(9) 0.7242(3) 0.80862(19) 0.0286 1.0000 Uani . . .
C55 C 0.72329(8) 0.7666(3) 0.73525(19) 0.0289 1.0000 Uani . . .
C56 C 0.67974(8) 0.5121(3) 0.73703(18) 0.0249 1.0000 Uani . . .
C57 C 0.66586(9) 0.4152(3) 0.7044(2) 0.0307 1.0000 Uani . . .
C58 C 0.71364(8) 0.4921(3) 0.76443(19) 0.0310 1.0000 Uani . . .
C60 C 0.5001(4) 0.6879(9) 0.2151(3) 0.247(7) 1.0000 Uiso D 1 2
C61 C 0.5256(3) 0.6793(9) 0.1856(5) 0.184(5) 1.0000 Uiso D 1 2
C62 C 0.5431(4) 0.5894(16) 0.2128(9) 0.145(7) 0.5000 Uiso D 1 1
H31 H 0.6959 0.7718 0.5860 0.0332 1.0000 Uiso R . .
H32 H 0.6975 0.8488 0.5284 0.0330 1.0000 Uiso R . .
H33 H 0.7271 0.7961 0.5618 0.0330 1.0000 Uiso R . .
H41 H 0.7414 0.6324 0.5299 0.0302 1.0000 Uiso R . .
H61 H 0.7593 0.4645 0.5022 0.0619 1.0000 Uiso R . .
H62 H 0.7560 0.4750 0.4258 0.0620 1.0000 Uiso R . .
H63 H 0.7372 0.3921 0.4569 0.0615 1.0000 Uiso R . .
H71 H 0.6878 0.4608 0.4027 0.0316 1.0000 Uiso R . .
H91 H 0.6349 0.4950 0.3781 0.0461 1.0000 Uiso R . .
H92 H 0.6358 0.5994 0.3416 0.0470 1.0000 Uiso R . .
H93 H 0.6205 0.5924 0.4057 0.0470 1.0000 Uiso R . .
H101 H 0.7006 0.8713 0.4302 0.0285 1.0000 Uiso R . .
H111 H 0.7249 0.8162 0.3470 0.0505 1.0000 Uiso R . .
H112 H 0.6995 0.7372 0.3541 0.0510 1.0000 Uiso R . .
H113 H 0.6948 0.8175 0.2965 0.0505 1.0000 Uiso R . .
H121 H 0.7178 0.9955 0.3605 0.0417 1.0000 Uiso R . .
H122 H 0.6834 1.0130 0.3288 0.0422 1.0000 Uiso R . .
H123 H 0.6933 1.0381 0.4024 0.0419 1.0000 Uiso R . .
H131 H 0.6437 0.7527 0.3049 0.0296 1.0000 Uiso R . .
H141 H 0.5960 0.7288 0.3494 0.0520 1.0000 Uiso R . .
H142 H 0.5911 0.7404 0.2741 0.0519 1.0000 Uiso R . .
H143 H 0.5846 0.8320 0.3168 0.0522 1.0000 Uiso R . .
H151 H 0.6228 0.8665 0.2223 0.0589 1.0000 Uiso R . .
H152 H 0.6538 0.9071 0.2605 0.0584 1.0000 Uiso R . .
H153 H 0.6224 0.9523 0.2745 0.0590 1.0000 Uiso R . .
H181 H 0.5813 0.6988 0.4529 0.0603 1.0000 Uiso R . .
H182 H 0.5488 0.6847 0.4178 0.0605 1.0000 Uiso R . .
H183 H 0.5638 0.5952 0.4572 0.0608 1.0000 Uiso R . .
H191 H 0.5171 0.5948 0.5110 0.0485 1.0000 Uiso R . .
H211 H 0.4927 0.5430 0.6133 0.0999 1.0000 Uiso R . .
H212 H 0.4844 0.6357 0.6569 0.1000 1.0000 Uiso R . .
H213 H 0.4676 0.6233 0.5839 0.1003 1.0000 Uiso R . .
H221 H 0.5173 0.7803 0.6640 0.0488 1.0000 Uiso R . .
H241 H 0.5471 0.9752 0.6308 0.0516 1.0000 Uiso R . .
H242 H 0.5541 0.9032 0.6900 0.0516 1.0000 Uiso R . .
H243 H 0.5796 0.9275 0.6454 0.0518 1.0000 Uiso R . .
H251 H 0.5498 0.8569 0.3924 0.0296 1.0000 Uiso R . .
H261 H 0.5065 0.9898 0.4362 0.0488 1.0000 Uiso R . .
H262 H 0.5128 0.8794 0.4646 0.0486 1.0000 Uiso R . .
H263 H 0.4983 0.8947 0.3914 0.0485 1.0000 Uiso R . .
H271 H 0.5653 0.9945 0.3312 0.0499 1.0000 Uiso R . .
H272 H 0.5380 1.0595 0.3507 0.0500 1.0000 Uiso R . .
H273 H 0.5314 0.9597 0.3093 0.0498 1.0000 Uiso R . .
H281 H 0.5452 1.0414 0.5357 0.0281 1.0000 Uiso R . .
H291 H 0.6012 1.1509 0.5487 0.0438 1.0000 Uiso R . .
H292 H 0.5975 1.0551 0.5916 0.0435 1.0000 Uiso R . .
H293 H 0.5769 1.1511 0.5974 0.0438 1.0000 Uiso R . .
H301 H 0.5451 1.2146 0.4972 0.0513 1.0000 Uiso R . .
H302 H 0.5653 1.1781 0.4435 0.0505 1.0000 Uiso R . .
H303 H 0.5316 1.1363 0.4427 0.0511 1.0000 Uiso R . .
H331 H 0.6956 1.0019 0.7038 0.0355 1.0000 Uiso R . .
H332 H 0.6923 0.9230 0.6446 0.0357 1.0000 Uiso R . .
H333 H 0.6633 0.9710 0.6690 0.0355 1.0000 Uiso R . .
H341 H 0.7146 1.1612 0.6723 0.0256 1.0000 Uiso R . .
H361 H 0.7459 1.3123 0.5894 0.0539 1.0000 Uiso R . .
H362 H 0.7311 1.3335 0.6518 0.0538 1.0000 Uiso R . .
H363 H 0.7181 1.3899 0.5874 0.0539 1.0000 Uiso R . .
H371 H 0.6861 1.2866 0.4989 0.0278 1.0000 Uiso R . .
H391 H 0.6455(8) 1.210(3) 0.4271(17) 0.014(10) 1.0000 Uiso . . .
H392 H 0.6235(10) 1.150(3) 0.459(2) 0.042(12) 1.0000 Uiso . . .
H393 H 0.6487(8) 1.099(3) 0.4178(18) 0.023(10) 1.0000 Uiso . . .
H421 H 0.6231 0.8336 0.7005 0.0311 1.0000 Uiso R . .
H431 H 0.5993 0.8728 0.7905 0.0426 1.0000 Uiso R . .
H441 H 0.5805 0.7420 0.8498 0.0448 1.0000 Uiso R . .
H451 H 0.5859 0.5729 0.8194 0.0420 1.0000 Uiso R . .
H461 H 0.6118 0.5340 0.7330 0.0348 1.0000 Uiso R . .
H481 H 0.5795 0.5741 0.6296 0.0382 1.0000 Uiso R . .
H491 H 0.5596 0.4413 0.5621 0.0462 1.0000 Uiso R . .
H501 H 0.5902 0.3560 0.4967 0.0440 1.0000 Uiso R . .
H511 H 0.6400 0.4094 0.4950 0.0426 1.0000 Uiso R . .
H521 H 0.6607 0.5407 0.5627 0.0330 1.0000 Uiso R . .
H531 H 0.6770 0.7897 0.7183 0.0263 1.0000 Uiso R . .
H541 H 0.6987 0.6777 0.8332 0.0431 1.0000 Uiso R . .
H542 H 0.6867 0.7896 0.8299 0.0439 1.0000 Uiso R . .
H543 H 0.6640 0.7014 0.8120 0.0436 1.0000 Uiso R . .
H551 H 0.7268 0.8309 0.7594 0.0437 1.0000 Uiso R . .
H552 H 0.7272 0.7767 0.6905 0.0440 1.0000 Uiso R . .
H553 H 0.7372 0.7153 0.7558 0.0442 1.0000 Uiso R . .
H561 H 0.6683 0.5312 0.7731 0.0294 1.0000 Uiso R . .
H571 H 0.6690 0.3581 0.7339 0.0455 1.0000 Uiso R . .
H572 H 0.6435 0.4226 0.6908 0.0455 1.0000 Uiso R . .
H573 H 0.6754 0.4008 0.6666 0.0460 1.0000 Uiso R . .
H581 H 0.7224 0.5513 0.7878 0.0469 1.0000 Uiso R . .
H582 H 0.7157 0.4341 0.7929 0.0466 1.0000 Uiso R . .
H583 H 0.7253 0.4797 0.7290 0.0458 1.0000 Uiso R . .
H601 H 0.4904 0.7425 0.2023 0.2683 1.0000 Uiso . 1 2
H602 H 0.4913 0.6236 0.2028 0.2683 1.0000 Uiso . 1 2
H611 H 0.5397 0.7452 0.1834 0.2030 0.5000 Uiso . . .
H612 H 0.5206 0.6750 0.1325 0.2030 0.5000 Uiso . . .
H613 H 0.5186 0.6850 0.1329 0.2030 0.5000 Uiso . 1 2
H614 H 0.5389 0.7465 0.1868 0.2030 0.5000 Uiso . 1 2
H615 H 0.5398 0.6276 0.1873 0.2030 0.5000 Uiso . 1 2
H621 H 0.5593 0.5687 0.1994 0.1437 0.5000 Uiso . 1 1
H622 H 0.5456 0.6044 0.2609 0.1437 0.5000 Uiso . 1 1
H623 H 0.5265 0.5342 0.2100 0.1437 0.5000 Uiso . 1 1
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'
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'
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'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 '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
Co1 . Zr1 P1 46.46(2) yes
Co1 . Zr1 P2 46.15(2) yes
P1 . Zr1 P2 79.71(3) yes
Co1 . Zr1 O1 170.65(7) yes
P1 . Zr1 O1 139.87(7) yes
P2 . Zr1 O1 134.59(7) yes
Co1 . Zr1 N1 79.45(8) yes
P1 . Zr1 N1 33.06(8) yes
P2 . Zr1 N1 104.60(8) yes
O1 . Zr1 N1 107.49(10) yes
Co1 . Zr1 N2 79.48(8) yes
P1 . Zr1 N2 104.95(8) yes
P2 . Zr1 N2 33.39(8) yes
O1 . Zr1 N2 102.21(10) yes
N1 . Zr1 N2 116.78(11) yes
Co1 . Zr1 N3 48.10(8) yes
P1 . Zr1 N3 77.96(8) yes
P2 . Zr1 N3 77.54(8) yes
O1 . Zr1 N3 122.97(11) yes
N1 . Zr1 N3 104.29(11) yes
N2 . Zr1 N3 103.89(11) yes
Zr1 . Co1 P1 74.90(3) yes
Zr1 . Co1 P2 74.67(3) yes
P1 . Co1 P2 117.58(4) yes
Zr1 . Co1 N3 47.94(8) yes
P1 . Co1 N3 99.18(9) yes
P2 . Co1 N3 98.76(9) yes
Zr1 . Co1 C39 130.24(10) yes
P1 . Co1 C39 120.47(11) yes
P2 . Co1 C39 120.94(11) yes
N3 . Co1 C39 82.31(13) yes
Zr1 . Co1 H393 137.3(10) no
P1 . Co1 H393 97.9(12) no
P2 . Co1 H393 139.5(11) no
N3 . Co1 H393 93.9(11) no
C39 . Co1 H393 24.0(12) no
Zr1 . P1 Co1 58.64(3) yes
Co1 . P1 N1 102.51(11) yes
Zr1 . P1 C10 118.76(12) yes
Co1 . P1 C10 115.34(12) yes
N1 . P1 C10 104.44(16) yes
Zr1 . P1 C13 134.93(12) yes
Co1 . P1 C13 120.12(13) yes
N1 . P1 C13 111.19(16) yes
C10 . P1 C13 102.43(17) yes
Zr1 . P2 Co1 59.19(3) yes
Co1 . P2 N2 103.33(10) yes
Zr1 . P2 C25 132.06(13) yes
Co1 . P2 C25 120.47(13) yes
N2 . P2 C25 108.18(16) yes
Zr1 . P2 C28 119.90(12) yes
Co1 . P2 C28 113.07(12) yes
N2 . P2 C28 106.76(16) yes
C25 . P2 C28 104.31(17) yes
C40 . P3 C53 100.57(16) yes
C40 . P3 C56 107.61(16) yes
C53 . P3 C56 103.06(17) yes
Zr1 . O1 C40 160.1(2) yes
P1 . N1 Zr1 102.96(14) yes
P1 . N1 C1 122.3(2) yes
Zr1 . N1 C1 126.4(2) yes
P2 . N2 Zr1 102.38(14) yes
P2 . N2 C16 126.3(2) yes
Zr1 . N2 C16 130.9(2) yes
Co1 . N3 Zr1 83.96(11) yes
Co1 . N3 C31 114.9(2) yes
Zr1 . N3 C31 160.6(2) yes
N1 . C1 C2 119.9(3) yes
N1 . C1 C8 121.3(3) yes
C2 . C1 C8 118.7(3) yes
C1 . C2 C3 122.5(3) yes
C1 . C2 C4 119.0(3) yes
C3 . C2 C4 118.4(3) yes
C2 . C3 H31 109.5 no
C2 . C3 H32 111.1 no
H31 . C3 H32 108.4 no
C2 . C3 H33 111.4 no
H31 . C3 H33 108.4 no
H32 . C3 H33 107.9 no
C2 . C4 C5 123.0(4) yes
C2 . C4 H41 118.0 no
C5 . C4 H41 118.9 no
C4 . C5 C6 121.9(4) yes
C4 . C5 C7 116.8(3) yes
C6 . C5 C7 121.4(4) yes
C5 . C6 H61 109.2 no
C5 . C6 H62 109.8 no
H61 . C6 H62 110.1 no
C5 . C6 H63 109.5 no
H61 . C6 H63 110.0 no
H62 . C6 H63 108.2 no
C5 . C7 C8 123.0(4) yes
C5 . C7 H71 118.1 no
C8 . C7 H71 118.9 no
C1 . C8 C7 119.1(3) yes
C1 . C8 C9 122.1(3) yes
C7 . C8 C9 118.7(3) yes
C8 . C9 H91 110.9 no
C8 . C9 H92 110.0 no
H91 . C9 H92 108.1 no
C8 . C9 H93 110.7 no
H91 . C9 H93 108.4 no
H92 . C9 H93 108.7 no
P1 . C10 C11 115.5(3) yes
P1 . C10 C12 114.5(3) yes
C11 . C10 C12 110.6(3) yes
P1 . C10 H101 103.8 no
C11 . C10 H101 105.4 no
C12 . C10 H101 105.8 no
C10 . C11 H111 108.5 no
C10 . C11 H112 111.1 no
H111 . C11 H112 107.7 no
C10 . C11 H113 110.4 no
H111 . C11 H113 108.9 no
H112 . C11 H113 110.2 no
C10 . C12 H121 108.0 no
C10 . C12 H122 110.6 no
H121 . C12 H122 109.8 no
C10 . C12 H123 110.1 no
H121 . C12 H123 109.2 no
H122 . C12 H123 109.2 no
P1 . C13 C14 112.0(3) yes
P1 . C13 C15 111.0(3) yes
C14 . C13 C15 109.9(3) yes
P1 . C13 H131 107.1 no
C14 . C13 H131 108.7 no
C15 . C13 H131 108.0 no
C13 . C14 H141 111.4 no
C13 . C14 H142 110.3 no
H141 . C14 H142 108.9 no
C13 . C14 H143 110.4 no
H141 . C14 H143 108.5 no
H142 . C14 H143 107.2 no
C13 . C15 H151 108.9 no
C13 . C15 H152 108.9 no
H151 . C15 H152 110.6 no
C13 . C15 H153 109.4 no
H151 . C15 H153 109.3 no
H152 . C15 H153 109.7 no
N2 . C16 C17 119.7(3) yes
N2 . C16 C23 121.8(4) yes
C17 . C16 C23 118.4(4) yes
C16 . C17 C18 122.3(4) yes
C16 . C17 C19 119.9(4) yes
C18 . C17 C19 117.7(4) yes
C17 . C18 H181 112.1 no
C17 . C18 H182 108.4 no
H181 . C18 H182 107.9 no
C17 . C18 H183 111.9 no
H181 . C18 H183 109.8 no
H182 . C18 H183 106.5 no
C17 . C19 C20 122.2(4) yes
C17 . C19 H191 119.2 no
C20 . C19 H191 118.6 no
C19 . C20 C21 120.7(5) yes
C19 . C20 C22 117.6(4) yes
C21 . C20 C22 121.7(5) yes
C20 . C21 H211 108.8 no
C20 . C21 H212 107.3 no
H211 . C21 H212 109.3 no
C20 . C21 H213 110.8 no
H211 . C21 H213 110.3 no
H212 . C21 H213 110.3 no
C20 . C22 C23 122.6(4) yes
C20 . C22 H221 120.2 no
C23 . C22 H221 117.2 no
C16 . C23 C22 119.1(4) yes
C16 . C23 C24 123.0(3) yes
C22 . C23 C24 117.9(4) yes
C23 . C24 H241 111.0 no
C23 . C24 H242 109.6 no
H241 . C24 H242 106.8 no
C23 . C24 H243 112.0 no
H241 . C24 H243 108.2 no
H242 . C24 H243 109.1 no
P2 . C25 C26 116.0(3) yes
P2 . C25 C27 112.6(3) yes
C26 . C25 C27 110.7(3) yes
P2 . C25 H251 104.1 no
C26 . C25 H251 107.0 no
C27 . C25 H251 105.5 no
C25 . C26 H261 109.9 no
C25 . C26 H262 110.9 no
H261 . C26 H262 109.0 no
C25 . C26 H263 109.6 no
H261 . C26 H263 108.3 no
H262 . C26 H263 109.1 no
C25 . C27 H271 110.5 no
C25 . C27 H272 111.4 no
H271 . C27 H272 108.2 no
C25 . C27 H273 108.5 no
H271 . C27 H273 108.4 no
H272 . C27 H273 109.7 no
P2 . C28 C29 111.6(2) yes
P2 . C28 C30 114.0(3) yes
C29 . C28 C30 107.8(3) yes
P2 . C28 H281 107.5 no
C29 . C28 H281 107.5 no
C30 . C28 H281 108.1 no
C28 . C29 H291 110.1 no
C28 . C29 H292 110.6 no
H291 . C29 H292 108.0 no
C28 . C29 H293 109.5 no
H291 . C29 H293 109.5 no
H292 . C29 H293 109.1 no
C28 . C30 H301 109.7 no
C28 . C30 H302 110.1 no
H301 . C30 H302 109.4 no
C28 . C30 H303 109.6 no
H301 . C30 H303 109.2 no
H302 . C30 H303 108.9 no
N3 . C31 C32 121.8(3) yes
N3 . C31 C38 120.9(3) yes
C32 . C31 C38 117.2(3) yes
C31 . C32 C33 119.0(3) yes
C31 . C32 C34 120.0(3) yes
C33 . C32 C34 121.0(3) yes
C32 . C33 H331 110.1 no
C32 . C33 H332 110.1 no
H331 . C33 H332 109.9 no
C32 . C33 H333 109.5 no
H331 . C33 H333 108.1 no
H332 . C33 H333 109.0 no
C32 . C34 C35 122.6(3) yes
C32 . C34 H341 119.3 no
C35 . C34 H341 118.2 no
C34 . C35 C36 121.0(3) yes
C34 . C35 C37 116.9(3) yes
C36 . C35 C37 122.0(4) yes
C35 . C36 H361 110.3 no
C35 . C36 H362 110.4 no
H361 . C36 H362 106.5 no
C35 . C36 H363 111.5 no
H361 . C36 H363 110.2 no
H362 . C36 H363 107.8 no
C35 . C37 C38 122.8(4) yes
C35 . C37 H371 119.5 no
C38 . C37 H371 117.7 no
C31 . C38 C37 120.2(3) yes
C31 . C38 C39 119.7(3) yes
C37 . C38 C39 120.1(3) yes
C38 . C39 Co1 101.7(3) yes
C38 . C39 H391 114(2) no
Co1 . C39 H391 144(2) no
C38 . C39 H392 107(2) no
Co1 . C39 H392 66(2) no
H391 . C39 H392 104(3) no
C38 . C39 H393 114(2) no
Co1 . C39 H393 53(2) no
H391 . C39 H393 106(3) no
H392 . C39 H393 110(3) no
P3 . C40 O1 104.2(2) yes
P3 . C40 C41 111.0(2) yes
O1 . C40 C41 109.8(3) yes
P3 . C40 C47 109.7(2) yes
O1 . C40 C47 107.4(3) yes
C41 . C40 C47 114.2(3) yes
C40 . C41 C42 121.7(3) yes
C40 . C41 C46 120.8(3) yes
C42 . C41 C46 117.4(3) yes
C41 . C42 C43 121.6(4) yes
C41 . C42 H421 117.7 no
C43 . C42 H421 120.7 no
C42 . C43 C44 120.0(4) yes
C42 . C43 H431 119.0 no
C44 . C43 H431 121.1 no
C43 . C44 C45 119.8(4) yes
C43 . C44 H441 120.1 no
C45 . C44 H441 120.1 no
C44 . C45 C46 120.4(4) yes
C44 . C45 H451 120.7 no
C46 . C45 H451 118.9 no
C41 . C46 C45 120.8(4) yes
C41 . C46 H461 120.0 no
C45 . C46 H461 119.2 no
C40 . C47 C48 122.5(3) yes
C40 . C47 C52 119.3(3) yes
C48 . C47 C52 118.2(4) yes
C47 . C48 C49 120.5(4) yes
C47 . C48 H481 119.9 no
C49 . C48 H481 119.6 no
C48 . C49 C50 120.5(4) yes
C48 . C49 H491 119.8 no
C50 . C49 H491 119.7 no
C49 . C50 C51 119.6(4) yes
C49 . C50 H501 120.9 no
C51 . C50 H501 119.5 no
C50 . C51 C52 120.3(4) yes
C50 . C51 H511 119.2 no
C52 . C51 H511 120.5 no
C47 . C52 C51 120.8(4) yes
C47 . C52 H521 119.3 no
C51 . C52 H521 119.8 no
P3 . C53 C54 118.8(3) yes
P3 . C53 C55 110.5(3) yes
C54 . C53 C55 109.6(3) yes
P3 . C53 H531 103.7 no
C54 . C53 H531 106.7 no
C55 . C53 H531 106.5 no
C53 . C54 H541 112.0 no
C53 . C54 H542 110.4 no
H541 . C54 H542 107.1 no
C53 . C54 H543 112.0 no
H541 . C54 H543 108.3 no
H542 . C54 H543 106.8 no
C53 . C55 H551 108.1 no
C53 . C55 H552 111.1 no
H551 . C55 H552 109.5 no
C53 . C55 H553 109.9 no
H551 . C55 H553 108.8 no
H552 . C55 H553 109.2 no
P3 . C56 C57 113.8(3) yes
P3 . C56 C58 106.5(3) yes
C57 . C56 C58 109.3(3) yes
P3 . C56 H561 108.5 no
C57 . C56 H561 109.4 no
C58 . C56 H561 109.2 no
C56 . C57 H571 110.4 no
C56 . C57 H572 111.5 no
H571 . C57 H572 107.9 no
C56 . C57 H573 109.3 no
H571 . C57 H573 109.2 no
H572 . C57 H573 108.5 no
C56 . C58 H581 110.4 no
C56 . C58 H582 111.3 no
H581 . C58 H582 109.2 no
C56 . C58 H583 109.7 no
H581 . C58 H583 107.3 no
H582 . C58 H583 108.8 no
C60 5_655 C60 C61 124.8(19) yes
C60 5_655 C60 H601 103.7 no
C61 . C60 H601 109.9 no
C60 5_655 C60 H602 102.1 no
C61 . C60 H602 98.1 no
H601 . C60 H602 119.2 no
C60 . C61 H611 118.3 no
C60 . C61 H612 113.2 no
H611 . C61 H612 92.1 no
C60 . C61 H613 107.8 no
H611 . C61 H613 89.4 no
C60 . C61 H614 114.2 no
H612 . C61 H614 95.9 no
H613 . C61 H614 92.7 no
C60 . C61 H615 130.1 no
H611 . C61 H615 101.7 no
H612 . C61 H615 92.5 no
H613 . C61 H615 100.8 no
H614 . C61 H615 104.1 no
H621 . C62 H622 113.9 no
H621 . C62 H623 112.5 no
H622 . C62 H623 100.1 no
C39 . H393 Co1 103(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
Zr1 Co1 . 2.6749(6) yes
Zr1 P1 . 3.0244(10) yes
Zr1 P2 . 3.0036(10) yes
Zr1 O1 . 1.976(2) yes
Zr1 N1 . 2.155(3) yes
Zr1 N2 . 2.145(3) yes
Zr1 N3 . 1.997(3) yes
Co1 P1 . 2.2708(11) yes
Co1 P2 . 2.2459(11) yes
Co1 N3 . 2.002(3) yes
Co1 C39 . 2.336(4) yes
Co1 H393 . 1.92(4) no
P1 N1 . 1.693(3) yes
P1 C10 . 1.885(4) yes
P1 C13 . 1.857(4) yes
P2 N2 . 1.692(3) yes
P2 C25 . 1.859(4) yes
P2 C28 . 1.862(4) yes
P3 C40 . 1.932(4) yes
P3 C53 . 1.874(4) yes
P3 C56 . 1.863(4) yes
O1 C40 . 1.437(4) yes
N1 C1 . 1.439(4) yes
N2 C16 . 1.445(4) yes
N3 C31 . 1.381(4) yes
C1 C2 . 1.410(5) yes
C1 C8 . 1.410(5) yes
C2 C3 . 1.505(5) yes
C2 C4 . 1.395(5) yes
C3 H31 . 0.968 no
C3 H32 . 0.964 no
C3 H33 . 0.950 no
C4 C5 . 1.378(5) yes
C4 H41 . 0.932 no
C5 C6 . 1.507(5) yes
C5 C7 . 1.389(5) yes
C6 H61 . 0.957 no
C6 H62 . 0.961 no
C6 H63 . 0.958 no
C7 C8 . 1.388(5) yes
C7 H71 . 0.934 no
C8 C9 . 1.496(5) yes
C9 H91 . 0.961 no
C9 H92 . 0.965 no
C9 H93 . 0.965 no
C10 C11 . 1.532(5) yes
C10 C12 . 1.530(5) yes
C10 H101 . 0.989 no
C11 H111 . 0.957 no
C11 H112 . 0.952 no
C11 H113 . 0.973 no
C12 H121 . 0.972 no
C12 H122 . 0.959 no
C12 H123 . 0.956 no
C13 C14 . 1.528(5) yes
C13 C15 . 1.517(5) yes
C13 H131 . 0.973 no
C14 H141 . 0.958 no
C14 H142 . 0.949 no
C14 H143 . 0.961 no
C15 H151 . 0.953 no
C15 H152 . 0.953 no
C15 H153 . 0.956 no
C16 C17 . 1.414(5) yes
C16 C23 . 1.402(5) yes
C17 C18 . 1.501(6) yes
C17 C19 . 1.386(5) yes
C18 H181 . 0.944 no
C18 H182 . 0.935 no
C18 H183 . 0.965 no
C19 C20 . 1.377(6) yes
C19 H191 . 0.937 no
C20 C21 . 1.527(6) yes
C20 C22 . 1.380(6) yes
C21 H211 . 0.960 no
C21 H212 . 0.978 no
C21 H213 . 0.966 no
C22 C23 . 1.399(5) yes
C22 H221 . 0.929 no
C23 C24 . 1.492(6) yes
C24 H241 . 0.947 no
C24 H242 . 0.971 no
C24 H243 . 0.965 no
C25 C26 . 1.535(5) yes
C25 C27 . 1.528(5) yes
C25 H251 . 0.966 no
C26 H261 . 0.960 no
C26 H262 . 0.965 no
C26 H263 . 0.968 no
C27 H271 . 0.973 no
C27 H272 . 0.959 no
C27 H273 . 0.954 no
C28 C29 . 1.535(5) yes
C28 C30 . 1.530(5) yes
C28 H281 . 0.974 no
C29 H291 . 0.964 no
C29 H292 . 0.957 no
C29 H293 . 0.956 no
C30 H301 . 0.972 no
C30 H302 . 0.972 no
C30 H303 . 0.962 no
C31 C32 . 1.420(5) yes
C31 C38 . 1.416(5) yes
C32 C33 . 1.505(5) yes
C32 C34 . 1.393(5) yes
C33 H331 . 0.969 no
C33 H332 . 0.974 no
C33 H333 . 0.945 no
C34 C35 . 1.393(5) yes
C34 H341 . 0.938 no
C35 C36 . 1.504(5) yes
C35 C37 . 1.380(5) yes
C36 H361 . 0.963 no
C36 H362 . 0.967 no
C36 H363 . 0.962 no
C37 C38 . 1.393(5) yes
C37 H371 . 0.927 no
C38 C39 . 1.487(5) yes
C39 H391 . 0.86(4) no
C39 H392 . 1.00(4) no
C39 H393 . 0.98(4) no
C40 C41 . 1.513(5) yes
C40 C47 . 1.535(5) yes
C41 C42 . 1.380(5) yes
C41 C46 . 1.405(5) yes
C42 C43 . 1.388(5) yes
C42 H421 . 0.931 no
C43 C44 . 1.375(6) yes
C43 H431 . 0.930 no
C44 C45 . 1.370(6) yes
C44 H441 . 0.923 no
C45 C46 . 1.385(6) yes
C45 H451 . 0.944 no
C46 H461 . 0.947 no
C47 C48 . 1.388(5) yes
C47 C52 . 1.402(5) yes
C48 C49 . 1.396(6) yes
C48 H481 . 0.936 no
C49 C50 . 1.377(6) yes
C49 H491 . 0.928 no
C50 C51 . 1.381(6) yes
C50 H501 . 0.938 no
C51 C52 . 1.384(5) yes
C51 H511 . 0.927 no
C52 H521 . 0.930 no
C53 C54 . 1.530(5) yes
C53 C55 . 1.528(5) yes
C53 H531 . 0.977 no
C54 H541 . 0.969 no
C54 H542 . 0.960 no
C54 H543 . 0.952 no
C55 H551 . 0.978 no
C55 H552 . 0.973 no
C55 H553 . 0.965 no
C56 C57 . 1.521(5) yes
C56 C58 . 1.540(5) yes
C56 H561 . 0.985 no
C57 H571 . 0.960 no
C57 H572 . 0.987 no
C57 H573 . 0.956 no
C58 H581 . 0.963 no
C58 H582 . 0.956 no
C58 H583 . 0.964 no
C60 C60 5_655 1.447(13) yes
C60 C61 . 1.352(16) yes
C60 H601 . 0.853 no
C60 H602 . 0.945 no
C61 H611 . 1.062 no
C61 H612 . 1.092 no
C61 H613 . 1.094 no
C61 H614 . 1.050 no
C61 H615 . 0.915 no
C62 H621 . 0.843 no
C62 H622 . 1.005 no
C62 H623 . 1.019 no
