#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325117.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_4325117
loop_
_publ_author_name
'Vinay N. Setty'
'Wen Zhou'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
 Subtle Differences Between Zr and Hf in Early/Late Heterobimetallic
 Complexes with Cobalt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4647
_journal_page_last               4655
_journal_paper_doi               10.1021/ic200445x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C51 H90 Cl1 Co1 Hf1 I0.02 N4.97 O1.50 P3'
_chemical_formula_sum            'C51 H90 Cl Co Hf I0.02 N4.97 O1.5 P3'
_chemical_formula_weight         1164.62
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-03-01
_audit_creation_method           CRYSTALS_ver_14.15
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9112(11)
_cell_length_b                   15.4306(6)
_cell_length_c                   26.3171(10)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     11334.4(8)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.081
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            131803
_diffrn_reflns_theta_full        28.031
_diffrn_reflns_theta_max         28.031
_diffrn_reflns_theta_min         1.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       'acicular plate'
_exptl_crystal_F_000             4836.773
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0005
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         13711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0041119
_refine_ls_shift/su_mean         0.0000658
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +21.84P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0661
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0661
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9522
_reflns_number_total             13711
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      954.57
_oxford_refine_ls_r_factor_ref   0.0604
_oxford_refine_ls_scale          0.0353233(14)
_oxford_reflns_number_all        13711
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CMT48_0ma in Pbcn'
_cod_data_source_file            ic200445x_si_002_6.cif
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C51 H90 Cl1 Co1 Hf1 I0.02 N4.97 O1.50 P3'
_cod_database_code               4325117
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT HF   (    1 ,X'S,U'S) 
CONT I    (    1 ,X'S,U[ISO]) 
CONT CO   (    1 ,X'S,U'S)  UNTIL N    (    3 ) 
CONT N    (    4 ,X'S,U[ISO])  UNTIL N    (    5 ) 
CONT C    (    1 ,X'S,U'S)  UNTIL C    (   51 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
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   (   5,X'S) H   (  51,X'S) H   (  52,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,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   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,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   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,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   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,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   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
END                                                                             
;
_iucr_refine_instruction_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
-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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.336163(4) 0.782211(8) 0.597221(4) 0.0161 1.0000 Uani . . . . .
I1 I 0.4579(8) 1.0154(15) 0.5820(7) 0.029(7) 0.0153(18) Uiso . . P 1 2
Co1 Co 0.398342(15) 0.90379(3) 0.590142(16) 0.0215 1.0000 Uani . . . . .
Cl1 Cl 0.27845(3) 0.66518(5) 0.60332(3) 0.0248 1.0000 Uani . . . . .
P1 P 0.35425(3) 0.92721(5) 0.66171(3) 0.0208 1.0000 Uani . . . . .
P2 P 0.43864(3) 0.77561(5) 0.59061(3) 0.0225 1.0000 Uani . . . . .
P3 P 0.34702(3) 0.91613(5) 0.52314(3) 0.0197 1.0000 Uani . . . . .
O1 O 0.36297(14) 0.52437(19) 0.36032(13) 0.0599 1.0000 Uani . . . . .
O2 O 0.5000 1.1472(3) 0.7500 0.0756 1.0000 Uani S T . . .
N1 N 0.30968(9) 0.85330(16) 0.65958(9) 0.0186 1.0000 Uani . . . . .
N2 N 0.39708(9) 0.69967(17) 0.60645(10) 0.0231 1.0000 Uani . . . . .
N3 N 0.31431(10) 0.82370(16) 0.52432(9) 0.0190 1.0000 Uani . . . . .
N4 N 0.43944(15) 0.9981(2) 0.58563(12) 0.0311(9) 0.9847(18) Uiso . . P 1 1
N5 N 0.46217(15) 1.0533(4) 0.58462(15) 0.0474(11) 0.9847(18) Uiso . . P 1 1
C1 C 0.39089(12) 0.9030(3) 0.71892(12) 0.0300 1.0000 Uani . . . . .
C2 C 0.43854(14) 0.9523(3) 0.71997(14) 0.0459 1.0000 Uani . . . . .
C3 C 0.36654(14) 0.9103(3) 0.77100(13) 0.0407 1.0000 Uani . . . . .
C4 C 0.32858(13) 1.0380(2) 0.67102(13) 0.0279 1.0000 Uani . . . . .
C5 C 0.29816(15) 1.0512(2) 0.71920(14) 0.0395 1.0000 Uani . . . . .
C6 C 0.36565(16) 1.1105(2) 0.66785(15) 0.0432 1.0000 Uani . . . . .
C7 C 0.26996(11) 0.8377(2) 0.69373(11) 0.0184 1.0000 Uani . . . . .
C8 C 0.27340(12) 0.7697(2) 0.73008(11) 0.0207 1.0000 Uani . . . . .
C9 C 0.23494(12) 0.7533(2) 0.76204(12) 0.0238 1.0000 Uani . . . . .
C10 C 0.19230(12) 0.7987(2) 0.75893(12) 0.0252 1.0000 Uani . . . . .
C11 C 0.18906(12) 0.8623(2) 0.72246(12) 0.0233 1.0000 Uani . . . . .
C12 C 0.22658(12) 0.88318(19) 0.68968(11) 0.0203 1.0000 Uani . . . . .
C13 C 0.31662(12) 0.7135(2) 0.73376(12) 0.0276 1.0000 Uani . . . . .
C14 C 0.15024(13) 0.7776(3) 0.79292(14) 0.0370 1.0000 Uani . . . . .
C15 C 0.21767(13) 0.9549(2) 0.65222(12) 0.0277 1.0000 Uani . . . . .
C16 C 0.48874(12) 0.7749(2) 0.63727(13) 0.0303 1.0000 Uani . . . . .
C17 C 0.51871(13) 0.6917(3) 0.64253(16) 0.0404 1.0000 Uani . . . . .
C18 C 0.52321(13) 0.8513(3) 0.62895(15) 0.0383 1.0000 Uani . . . . .
C19 C 0.46458(13) 0.7445(2) 0.52788(13) 0.0290 1.0000 Uani . . . . .
C20 C 0.49199(14) 0.6577(2) 0.52383(15) 0.0371 1.0000 Uani . . . . .
C21 C 0.49436(15) 0.8167(3) 0.50336(15) 0.0411 1.0000 Uani . . . . .
C22 C 0.40378(12) 0.6082(2) 0.61529(13) 0.0255 1.0000 Uani . . . . .
C23 C 0.39456(12) 0.5490(2) 0.57596(14) 0.0290 1.0000 Uani . . . . .
C24 C 0.40288(13) 0.4605(2) 0.58449(16) 0.0362 1.0000 Uani . . . . .
C25 C 0.41782(14) 0.4285(2) 0.63087(18) 0.0403 1.0000 Uani . . . . .
C26 C 0.42395(13) 0.4870(2) 0.66962(16) 0.0385 1.0000 Uani . . . . .
C27 C 0.41705(12) 0.5768(2) 0.66334(14) 0.0298 1.0000 Uani . . . . .
C28 C 0.37552(13) 0.5755(2) 0.52493(14) 0.0326 1.0000 Uani . . . . .
C29 C 0.42545(18) 0.3318(3) 0.6386(2) 0.0633 1.0000 Uani . . . . .
C30 C 0.42444(14) 0.6328(2) 0.70942(14) 0.0364 1.0000 Uani . . . . .
C31 C 0.30575(12) 1.0103(2) 0.52798(12) 0.0234 1.0000 Uani . . . . .
C32 C 0.26658(13) 1.0219(2) 0.48754(13) 0.0305 1.0000 Uani . . . . .
C33 C 0.33283(13) 1.0956(2) 0.53536(14) 0.0314 1.0000 Uani . . . . .
C34 C 0.37829(13) 0.9251(2) 0.46043(12) 0.0258 1.0000 Uani . . . . .
C35 C 0.34593(14) 0.9350(2) 0.41363(12) 0.0347 1.0000 Uani . . . . .
C36 C 0.41637(13) 0.9965(2) 0.45935(14) 0.0338 1.0000 Uani . . . . .
C37 C 0.27910(11) 0.79320(19) 0.48833(11) 0.0196 1.0000 Uani . . . . .
C38 C 0.22997(12) 0.8061(2) 0.49765(12) 0.0230 1.0000 Uani . . . . .
C39 C 0.19686(13) 0.7790(2) 0.46137(12) 0.0285 1.0000 Uani . . . . .
C40 C 0.21024(13) 0.7384(2) 0.41663(12) 0.0281 1.0000 Uani . . . . .
C41 C 0.25883(13) 0.7214(2) 0.40965(12) 0.0294 1.0000 Uani . . . . .
C42 C 0.29340(13) 0.7464(2) 0.44495(12) 0.0241 1.0000 Uani . . . . .
C43 C 0.21217(12) 0.8459(2) 0.54596(12) 0.0287 1.0000 Uani . . . . .
C44 C 0.17376(15) 0.7094(3) 0.37810(14) 0.0416 1.0000 Uani . . . . .
C45 C 0.34454(13) 0.7220(2) 0.43441(12) 0.0308 1.0000 Uani . . . . .
C46 C 0.2815(3) 0.4874(4) 0.3444(3) 0.0916 1.0000 Uani . . . . .
C47 C 0.3289(4) 0.4641(4) 0.3553(4) 0.1476 1.0000 Uani . . . . .
C48 C 0.4092(3) 0.5045(5) 0.3687(4) 0.1422 1.0000 Uani . . . . .
C49 C 0.4434(2) 0.5705(6) 0.3750(3) 0.1247 1.0000 Uani . . . . .
C50 C 0.5405(3) 1.1367(6) 0.6706(2) 0.1340 1.0000 Uani . . . . .
C51 C 0.5188(2) 1.1824(4) 0.7088(4) 0.1444 1.0000 Uani . . . . .
H11 H 0.3998 0.8421 0.7147 0.0361 1.0000 Uiso R . . . .
H21 H 0.4593 0.9293 0.7459 0.0701 1.0000 Uiso R . . . .
H22 H 0.4542 0.9474 0.6870 0.0696 1.0000 Uiso R . . . .
H23 H 0.4328 1.0120 0.7270 0.0701 1.0000 Uiso R . . . .
H31 H 0.3847 0.8771 0.7950 0.0607 1.0000 Uiso R . . . .
H32 H 0.3663 0.9693 0.7818 0.0606 1.0000 Uiso R . . . .
H33 H 0.3337 0.8880 0.7696 0.0601 1.0000 Uiso R . . . .
H41 H 0.3069 1.0457 0.6418 0.0337 1.0000 Uiso R . . . .
H51 H 0.3192 1.0664 0.7468 0.0596 1.0000 Uiso R . . . .
H52 H 0.2759 1.0983 0.7135 0.0605 1.0000 Uiso R . . . .
H53 H 0.2808 1.0004 0.7280 0.0594 1.0000 Uiso R . . . .
H61 H 0.3499 1.1656 0.6673 0.0647 1.0000 Uiso R . . . .
H62 H 0.3865 1.1097 0.6967 0.0649 1.0000 Uiso R . . . .
H63 H 0.3844 1.1039 0.6375 0.0646 1.0000 Uiso R . . . .
H91 H 0.2379 0.7096 0.7855 0.0285 1.0000 Uiso R . . . .
H111 H 0.1603 0.8920 0.7188 0.0280 1.0000 Uiso R . . . .
H131 H 0.3117 0.6669 0.7567 0.0419 1.0000 Uiso R . . . .
H132 H 0.3246 0.6885 0.7017 0.0425 1.0000 Uiso R . . . .
H133 H 0.3441 0.7434 0.7457 0.0416 1.0000 Uiso R . . . .
H141 H 0.1218 0.7690 0.7733 0.0562 1.0000 Uiso R . . . .
H142 H 0.1447 0.8243 0.8156 0.0559 1.0000 Uiso R . . . .
H143 H 0.1564 0.7248 0.8119 0.0563 1.0000 Uiso R . . . .
H151 H 0.2433 0.9599 0.6276 0.0417 1.0000 Uiso R . . . .
H152 H 0.1883 0.9443 0.6345 0.0417 1.0000 Uiso R . . . .
H153 H 0.2148 1.0091 0.6688 0.0419 1.0000 Uiso R . . . .
H161 H 0.4734 0.7851 0.6698 0.0366 1.0000 Uiso R . . . .
H171 H 0.5416 0.6893 0.6159 0.0605 1.0000 Uiso R . . . .
H172 H 0.4991 0.6408 0.6416 0.0610 1.0000 Uiso R . . . .
H173 H 0.5351 0.6926 0.6746 0.0610 1.0000 Uiso R . . . .
H181 H 0.5423 0.8398 0.5991 0.0576 1.0000 Uiso R . . . .
H182 H 0.5052 0.9047 0.6245 0.0579 1.0000 Uiso R . . . .
H183 H 0.5440 0.8564 0.6579 0.0583 1.0000 Uiso R . . . .
H191 H 0.4364 0.7391 0.5057 0.0354 1.0000 Uiso R . . . .
H201 H 0.5239 0.6655 0.5358 0.0557 1.0000 Uiso R . . . .
H202 H 0.4768 0.6151 0.5449 0.0555 1.0000 Uiso R . . . .
H203 H 0.4928 0.6391 0.4895 0.0557 1.0000 Uiso R . . . .
H211 H 0.4795 0.8721 0.5091 0.0607 1.0000 Uiso R . . . .
H212 H 0.5260 0.8167 0.5183 0.0608 1.0000 Uiso R . . . .
H213 H 0.4970 0.8063 0.4678 0.0610 1.0000 Uiso R . . . .
H241 H 0.3976 0.4231 0.5572 0.0436 1.0000 Uiso R . . . .
H261 H 0.4329 0.4674 0.7017 0.0456 1.0000 Uiso R . . . .
H281 H 0.3498 0.6154 0.5285 0.0494 1.0000 Uiso R . . . .
H282 H 0.4001 0.6020 0.5050 0.0495 1.0000 Uiso R . . . .
H283 H 0.3642 0.5267 0.5064 0.0494 1.0000 Uiso R . . . .
H291 H 0.4260 0.3209 0.6739 0.0952 1.0000 Uiso R . . . .
H292 H 0.4551 0.3133 0.6248 0.0950 1.0000 Uiso R . . . .
H293 H 0.3999 0.2996 0.6234 0.0950 1.0000 Uiso R . . . .
H301 H 0.4161 0.6921 0.7024 0.0556 1.0000 Uiso R . . . .
H302 H 0.4046 0.6130 0.7375 0.0557 1.0000 Uiso R . . . .
H303 H 0.4576 0.6304 0.7198 0.0562 1.0000 Uiso R . . . .
H311 H 0.2893 1.0006 0.5602 0.0280 1.0000 Uiso R . . . .
H321 H 0.2413 1.0556 0.5017 0.0454 1.0000 Uiso R . . . .
H322 H 0.2541 0.9670 0.4765 0.0453 1.0000 Uiso R . . . .
H323 H 0.2802 1.0522 0.4588 0.0455 1.0000 Uiso R . . . .
H331 H 0.3600 1.0874 0.5581 0.0475 1.0000 Uiso R . . . .
H332 H 0.3439 1.1149 0.5027 0.0482 1.0000 Uiso R . . . .
H333 H 0.3119 1.1383 0.5496 0.0478 1.0000 Uiso R . . . .
H341 H 0.3960 0.8700 0.4567 0.0302 1.0000 Uiso R . . . .
H351 H 0.3193 0.8956 0.4166 0.0530 1.0000 Uiso R . . . .
H352 H 0.3338 0.9935 0.4118 0.0528 1.0000 Uiso R . . . .
H353 H 0.3649 0.9216 0.3843 0.0524 1.0000 Uiso R . . . .
H361 H 0.4346 0.9888 0.4290 0.0511 1.0000 Uiso R . . . .
H362 H 0.4015 1.0537 0.4586 0.0508 1.0000 Uiso R . . . .
H363 H 0.4373 0.9914 0.4883 0.0510 1.0000 Uiso R . . . .
H391 H 0.1642 0.7891 0.4679 0.0335 1.0000 Uiso R . . . .
H411 H 0.2686 0.6926 0.3804 0.0360 1.0000 Uiso R . . . .
H431 H 0.1789 0.8359 0.5509 0.0446 1.0000 Uiso R . . . .
H432 H 0.2171 0.9068 0.5452 0.0441 1.0000 Uiso R . . . .
H433 H 0.2286 0.8252 0.5759 0.0442 1.0000 Uiso R . . . .
H441 H 0.1583 0.6584 0.3900 0.0624 1.0000 Uiso R . . . .
H442 H 0.1499 0.7536 0.3738 0.0622 1.0000 Uiso R . . . .
H443 H 0.1889 0.6967 0.3466 0.0624 1.0000 Uiso R . . . .
H451 H 0.3636 0.7308 0.4651 0.0461 1.0000 Uiso R . . . .
H452 H 0.3464 0.6619 0.4247 0.0466 1.0000 Uiso R . . . .
H453 H 0.3583 0.7577 0.4073 0.0475 1.0000 Uiso R . . . .
H461 H 0.2805 0.5188 0.3130 0.1354 1.0000 Uiso R . . . .
H462 H 0.2696 0.5237 0.3708 0.1353 1.0000 Uiso R . . . .
H463 H 0.2614 0.4374 0.3414 0.1351 1.0000 Uiso R . . . .
H471 H 0.3393 0.4249 0.3292 0.1772 1.0000 Uiso R . . . .
H472 H 0.3279 0.4345 0.3872 0.1774 1.0000 Uiso R . . . .
H481 H 0.4105 0.4705 0.3993 0.1713 1.0000 Uiso R . . . .
H482 H 0.4202 0.4693 0.3405 0.1709 1.0000 Uiso R . . . .
H491 H 0.4464 0.5997 0.3426 0.1864 1.0000 Uiso R . . . .
H492 H 0.4323 0.6109 0.4002 0.1862 1.0000 Uiso R . . . .
H493 H 0.4740 0.5465 0.3849 0.1861 1.0000 Uiso R . . . .
H501 H 0.5240 1.0833 0.6655 0.2001 1.0000 Uiso R . . . .
H502 H 0.5730 1.1239 0.6799 0.2000 1.0000 Uiso R . . . .
H503 H 0.5403 1.1698 0.6398 0.1999 1.0000 Uiso R . . . .
H511 H 0.4926 1.2096 0.6923 0.1784 1.0000 Uiso R . . . .
H512 H 0.5401 1.2268 0.7206 0.1780 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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
Hf -0.5830 6.1852 29.1440 1.8326 15.1726 9.5999 14.7586 0.2751 4.3001 72.0290
8.5815 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 '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 . Hf1 Cl1 178.90(2) yes
Co1 . Hf1 P1 49.40(2) yes
Cl1 . Hf1 P1 131.46(3) yes
Co1 . Hf1 P2 49.16(2) yes
Cl1 . Hf1 P2 129.80(3) yes
P1 . Hf1 P2 83.54(3) yes
Co1 . Hf1 P3 49.384(19) yes
Cl1 . Hf1 P3 130.86(3) yes
P1 . Hf1 P3 79.63(2) yes
P2 . Hf1 P3 83.02(2) yes
Co1 . Hf1 N1 85.01(7) yes
Cl1 . Hf1 N1 95.92(7) yes
P1 . Hf1 N1 35.99(7) yes
P2 . Hf1 N1 114.55(7) yes
P3 . Hf1 N1 101.07(7) yes
Co1 . Hf1 N2 84.60(7) yes
Cl1 . Hf1 N2 94.42(7) yes
P1 . Hf1 N2 105.00(7) yes
P2 . Hf1 N2 36.15(7) yes
P3 . Hf1 N2 115.09(7) yes
Co1 . Hf1 N3 84.70(7) yes
Cl1 . Hf1 N3 95.39(7) yes
P1 . Hf1 N3 110.71(7) yes
P2 . Hf1 N3 104.11(7) yes
P3 . Hf1 N3 36.07(7) yes
N1 . Hf1 N2 120.03(10) yes
N1 . Hf1 N3 116.62(10) yes
N2 . Hf1 N3 120.88(10) yes
Hf1 . Co1 P1 71.96(2) yes
Hf1 . Co1 P2 72.42(2) yes
P1 . Co1 P2 113.60(3) yes
Hf1 . Co1 P3 72.05(2) yes
P1 . Co1 P3 106.66(3) yes
P2 . Co1 P3 112.79(3) yes
Hf1 . Co1 N4 175.47(11) yes
P1 . Co1 N4 105.21(11) yes
P2 . Co1 N4 112.09(11) yes
P3 . Co1 N4 105.86(10) yes
I1 . Co1 Hf1 178.5(5) yes
I1 . Co1 P1 109.5(4) yes
Hf1 . Co1 P1 71.96(2) yes
I1 . Co1 P2 106.4(5) yes
Hf1 . Co1 P2 72.42(2) yes
P1 . Co1 P2 113.60(3) yes
I1 . Co1 P3 107.8(4) yes
Hf1 . Co1 P3 72.05(2) yes
P1 . Co1 P3 106.66(3) yes
P2 . Co1 P3 112.79(3) yes
Hf1 . P1 Co1 58.64(2) yes
Hf1 . P1 N1 47.18(9) yes
Co1 . P1 N1 105.26(9) yes
Hf1 . P1 C1 114.95(13) yes
Co1 . P1 C1 109.92(12) yes
N1 . P1 C1 107.25(14) yes
Hf1 . P1 C4 136.65(11) yes
Co1 . P1 C4 117.40(11) yes
N1 . P1 C4 109.85(15) yes
C1 . P1 C4 106.77(17) yes
Hf1 . P2 Co1 58.43(2) yes
Hf1 . P2 N2 47.87(9) yes
Co1 . P2 N2 105.26(10) yes
Hf1 . P2 C16 135.22(12) yes
Co1 . P2 C16 112.36(12) yes
N2 . P2 C16 110.29(14) yes
Hf1 . P2 C19 116.74(12) yes
Co1 . P2 C19 114.25(11) yes
N2 . P2 C19 107.71(15) yes
C16 . P2 C19 106.89(16) yes
Hf1 . P3 Co1 58.56(2) yes
Hf1 . P3 N3 47.26(8) yes
Co1 . P3 N3 104.73(9) yes
Hf1 . P3 C31 116.94(10) yes
Co1 . P3 C31 113.69(11) yes
N3 . P3 C31 108.85(14) yes
Hf1 . P3 C34 134.80(11) yes
Co1 . P3 C34 113.28(11) yes
N3 . P3 C34 109.26(14) yes
C31 . P3 C34 106.93(15) yes
C47 . O1 C48 122.8(6) yes
C51 6_656 O2 C51 131.5(8) yes
P1 . N1 Hf1 96.84(12) yes
P1 . N1 C7 131.0(2) yes
Hf1 . N1 C7 131.74(19) yes
P2 . N2 Hf1 95.98(12) yes
P2 . N2 C22 128.7(2) yes
Hf1 . N2 C22 134.8(2) yes
P3 . N3 Hf1 96.67(12) yes
P3 . N3 C37 129.0(2) yes
Hf1 . N3 C37 133.91(19) yes
Co1 . N4 N5 177.3(4) yes
P1 . C1 C2 113.1(2) yes
P1 . C1 C3 117.7(3) yes
C2 . C1 C3 109.4(3) yes
P1 . C1 H11 103.9 no
C2 . C1 H11 105.0 no
C3 . C1 H11 106.5 no
C1 . C2 H21 110.6 no
C1 . C2 H22 109.5 no
H21 . C2 H22 109.5 no
C1 . C2 H23 109.7 no
H21 . C2 H23 108.6 no
H22 . C2 H23 108.9 no
C1 . C3 H31 108.4 no
C1 . C3 H32 109.8 no
H31 . C3 H32 108.5 no
C1 . C3 H33 110.7 no
H31 . C3 H33 109.4 no
H32 . C3 H33 109.9 no
P1 . C4 C5 116.1(2) yes
P1 . C4 C6 113.8(3) yes
C5 . C4 C6 108.8(3) yes
P1 . C4 H41 104.0 no
C5 . C4 H41 106.8 no
C6 . C4 H41 106.6 no
C4 . C5 H51 108.5 no
C4 . C5 H52 109.0 no
H51 . C5 H52 108.9 no
C4 . C5 H53 111.9 no
H51 . C5 H53 109.1 no
H52 . C5 H53 109.3 no
C4 . C6 H61 109.9 no
C4 . C6 H62 111.0 no
H61 . C6 H62 107.6 no
C4 . C6 H63 109.8 no
H61 . C6 H63 109.5 no
H62 . C6 H63 109.1 no
N1 . C7 C8 119.2(3) yes
N1 . C7 C12 122.1(3) yes
C8 . C7 C12 118.5(3) yes
C7 . C8 C9 119.3(3) yes
C7 . C8 C13 121.9(3) yes
C9 . C8 C13 118.8(3) yes
C8 . C9 C10 122.5(3) yes
C8 . C9 H91 118.2 no
C10 . C9 H91 119.2 no
C9 . C10 C11 117.3(3) yes
C9 . C10 C14 121.6(3) yes
C11 . C10 C14 121.0(3) yes
C10 . C11 C12 123.2(3) yes
C10 . C11 H111 118.7 no
C12 . C11 H111 118.1 no
C7 . C12 C11 119.0(3) yes
C7 . C12 C15 124.1(3) yes
C11 . C12 C15 116.9(3) yes
C8 . C13 H131 111.5 no
C8 . C13 H132 111.5 no
H131 . C13 H132 106.8 no
C8 . C13 H133 113.2 no
H131 . C13 H133 105.9 no
H132 . C13 H133 107.5 no
C10 . C14 H141 110.8 no
C10 . C14 H142 109.6 no
H141 . C14 H142 108.0 no
C10 . C14 H143 110.3 no
H141 . C14 H143 108.0 no
H142 . C14 H143 110.1 no
C12 . C15 H151 112.1 no
C12 . C15 H152 109.7 no
H151 . C15 H152 108.7 no
C12 . C15 H153 111.2 no
H151 . C15 H153 107.4 no
H152 . C15 H153 107.7 no
P2 . C16 C17 118.2(3) yes
P2 . C16 C18 111.8(2) yes
C17 . C16 C18 108.2(3) yes
P2 . C16 H161 104.4 no
C17 . C16 H161 107.2 no
C18 . C16 H161 106.1 no
C16 . C17 H171 109.4 no
C16 . C17 H172 111.8 no
H171 . C17 H172 109.5 no
C16 . C17 H173 109.0 no
H171 . C17 H173 109.2 no
H172 . C17 H173 107.8 no
C16 . C18 H181 108.6 no
C16 . C18 H182 110.1 no
H181 . C18 H182 110.1 no
C16 . C18 H183 109.0 no
H181 . C18 H183 109.1 no
H182 . C18 H183 109.9 no
P2 . C19 C20 118.4(2) yes
P2 . C19 C21 113.3(3) yes
C20 . C19 C21 109.4(3) yes
P2 . C19 H191 103.7 no
C20 . C19 H191 106.4 no
C21 . C19 H191 104.2 no
C19 . C20 H201 109.2 no
C19 . C20 H202 109.6 no
H201 . C20 H202 107.9 no
C19 . C20 H203 109.9 no
H201 . C20 H203 109.4 no
H202 . C20 H203 110.8 no
C19 . C21 H211 110.3 no
C19 . C21 H212 108.9 no
H211 . C21 H212 109.2 no
C19 . C21 H213 109.5 no
H211 . C21 H213 109.7 no
H212 . C21 H213 109.3 no
N2 . C22 C23 119.6(3) yes
N2 . C22 C27 121.1(3) yes
C23 . C22 C27 119.2(3) yes
C22 . C23 C24 119.0(3) yes
C22 . C23 C28 123.2(3) yes
C24 . C23 C28 117.8(3) yes
C23 . C24 C25 122.6(4) yes
C23 . C24 H241 116.8 no
C25 . C24 H241 120.5 no
C24 . C25 C26 117.3(3) yes
C24 . C25 C29 120.7(4) yes
C26 . C25 C29 121.9(4) yes
C25 . C26 C27 122.9(4) yes
C25 . C26 H261 119.6 no
C27 . C26 H261 117.5 no
C26 . C27 C22 118.8(4) yes
C26 . C27 C30 116.9(3) yes
C22 . C27 C30 124.3(3) yes
C23 . C28 H281 110.8 no
C23 . C28 H282 110.8 no
H281 . C28 H282 108.5 no
C23 . C28 H283 111.2 no
H281 . C28 H283 108.2 no
H282 . C28 H283 107.2 no
C25 . C29 H291 107.9 no
C25 . C29 H292 111.5 no
H291 . C29 H292 107.9 no
C25 . C29 H293 110.5 no
H291 . C29 H293 109.3 no
H292 . C29 H293 109.6 no
C27 . C30 H301 111.0 no
C27 . C30 H302 110.8 no
H301 . C30 H302 107.9 no
C27 . C30 H303 109.7 no
H301 . C30 H303 108.8 no
H302 . C30 H303 108.6 no
P3 . C31 C32 119.0(2) yes
P3 . C31 C33 112.0(2) yes
C32 . C31 C33 109.9(3) yes
P3 . C31 H311 103.3 no
C32 . C31 H311 106.5 no
C33 . C31 H311 104.8 no
C31 . C32 H321 108.6 no
C31 . C32 H322 111.4 no
H321 . C32 H322 109.4 no
C31 . C32 H323 108.5 no
H321 . C32 H323 109.5 no
H322 . C32 H323 109.4 no
C31 . C33 H331 110.5 no
C31 . C33 H332 108.1 no
H331 . C33 H332 109.8 no
C31 . C33 H333 109.9 no
H331 . C33 H333 108.9 no
H332 . C33 H333 109.6 no
P3 . C34 C35 116.1(2) yes
P3 . C34 C36 113.2(2) yes
C35 . C34 C36 108.8(3) yes
P3 . C34 H341 104.8 no
C35 . C34 H341 107.5 no
C36 . C34 H341 105.6 no
C34 . C35 H351 108.9 no
C34 . C35 H352 109.9 no
H351 . C35 H352 108.9 no
C34 . C35 H353 107.5 no
H351 . C35 H353 110.7 no
H352 . C35 H353 110.8 no
C34 . C36 H361 107.2 no
C34 . C36 H362 110.8 no
H361 . C36 H362 108.9 no
C34 . C36 H363 110.4 no
H361 . C36 H363 109.1 no
H362 . C36 H363 110.3 no
N3 . C37 C38 120.2(3) yes
N3 . C37 C42 120.4(3) yes
C38 . C37 C42 119.3(3) yes
C37 . C38 C39 119.0(3) yes
C37 . C38 C43 122.0(3) yes
C39 . C38 C43 119.0(3) yes
C38 . C39 C40 122.7(3) yes
C38 . C39 H391 118.0 no
C40 . C39 H391 119.4 no
C39 . C40 C41 117.4(3) yes
C39 . C40 C44 121.7(3) yes
C41 . C40 C44 120.9(3) yes
C40 . C41 C42 122.3(3) yes
C40 . C41 H411 119.0 no
C42 . C41 H411 118.7 no
C37 . C42 C41 119.1(3) yes
C37 . C42 C45 123.2(3) yes
C41 . C42 C45 117.7(3) yes
C38 . C43 H431 112.0 no
C38 . C43 H432 109.9 no
H431 . C43 H432 107.7 no
C38 . C43 H433 113.6 no
H431 . C43 H433 107.3 no
H432 . C43 H433 106.0 no
C40 . C44 H441 109.4 no
C40 . C44 H442 109.7 no
H441 . C44 H442 108.2 no
C40 . C44 H443 110.4 no
H441 . C44 H443 108.6 no
H442 . C44 H443 110.5 no
C42 . C45 H451 109.3 no
C42 . C45 H452 110.0 no
H451 . C45 H452 108.8 no
C42 . C45 H453 111.4 no
H451 . C45 H453 108.2 no
H452 . C45 H453 109.1 no
C47 . C46 H461 109.6 no
C47 . C46 H462 109.4 no
H461 . C46 H462 108.8 no
C47 . C46 H463 111.3 no
H461 . C46 H463 108.6 no
H462 . C46 H463 109.2 no
C46 . C47 O1 120.9(6) yes
C46 . C47 H471 107.4 no
O1 . C47 H471 107.1 no
C46 . C47 H472 106.0 no
O1 . C47 H472 105.5 no
H471 . C47 H472 109.5 no
O1 . C48 C49 120.4(6) yes
O1 . C48 H481 107.3 no
C49 . C48 H481 105.8 no
O1 . C48 H482 107.7 no
C49 . C48 H482 106.5 no
H481 . C48 H482 108.8 no
C48 . C49 H491 107.0 no
C48 . C49 H492 109.4 no
H491 . C49 H492 109.5 no
C48 . C49 H493 110.7 no
H491 . C49 H493 109.9 no
H492 . C49 H493 110.2 no
C51 . C50 H501 109.6 no
C51 . C50 H502 109.7 no
H501 . C50 H502 108.5 no
C51 . C50 H503 110.0 no
H501 . C50 H503 109.8 no
H502 . C50 H503 109.3 no
C50 . C51 O2 124.5(6) yes
C50 . C51 H511 103.6 no
O2 . C51 H511 104.5 no
C50 . C51 H512 109.4 no
O2 . C51 H512 105.9 no
H511 . C51 H512 108.2 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
Hf1 Co1 . 2.5624(4) yes
Hf1 Cl1 . 2.4252(8) yes
Hf1 P1 . 2.8533(8) yes
Hf1 P2 . 2.8672(8) yes
Hf1 P3 . 2.8571(8) yes
Hf1 N1 . 2.108(2) yes
Hf1 N2 . 2.138(3) yes
Hf1 N3 . 2.113(2) yes
I1 Co1 . 2.40(2) yes
Co1 P1 . 2.2786(10) yes
Co1 P2 . 2.2754(9) yes
Co1 P3 . 2.2797(9) yes
Co1 N4 . 1.856(4) yes
Co1 P1 . 2.2786(10) yes
Co1 P2 . 2.2754(9) yes
Co1 P3 . 2.2797(9) yes
P1 N1 . 1.689(3) yes
P1 C1 . 1.858(3) yes
P1 C4 . 1.871(3) yes
P2 N2 . 1.701(3) yes
P2 C16 . 1.861(3) yes
P2 C19 . 1.866(4) yes
P3 N3 . 1.694(3) yes
P3 C31 . 1.859(3) yes
P3 C34 . 1.872(3) yes
O1 C47 . 1.336(8) yes
O1 C48 . 1.346(8) yes
O2 C51 6_656 1.323(7) yes
O2 C51 . 1.323(7) yes
N1 C7 . 1.447(4) yes
N2 C22 . 1.443(4) yes
N3 C37 . 1.443(4) yes
N4 N5 . 1.063(7) yes
C1 C2 . 1.532(5) yes
C1 C3 . 1.534(5) yes
C1 H11 . 0.977 no
C2 H21 . 0.963 no
C2 H22 . 0.974 no
C2 H23 . 0.953 no
C3 H31 . 0.959 no
C3 H32 . 0.954 no
C3 H33 . 0.979 no
C4 C5 . 1.539(5) yes
C4 C6 . 1.526(5) yes
C4 H41 . 0.985 no
C5 H51 . 0.962 no
C5 H52 . 0.968 no
C5 H53 . 0.949 no
C6 H61 . 0.958 no
C6 H62 . 0.957 no
C6 H63 . 0.960 no
C7 C8 . 1.424(4) yes
C7 C12 . 1.403(4) yes
C8 C9 . 1.387(4) yes
C8 C13 . 1.489(4) yes
C9 C10 . 1.383(5) yes
C9 H91 . 0.917 no
C10 C11 . 1.375(4) yes
C10 C14 . 1.511(5) yes
C11 C12 . 1.395(4) yes
C11 H111 . 0.930 no
C12 C15 . 1.502(4) yes
C13 H131 . 0.950 no
C13 H132 . 0.954 no
C13 H133 . 0.949 no
C14 H141 . 0.957 no
C14 H142 . 0.948 no
C14 H143 . 0.971 no
C15 H151 . 0.968 no
C15 H152 . 0.956 no
C15 H153 . 0.948 no
C16 C17 . 1.538(5) yes
C16 C18 . 1.538(5) yes
C16 H161 . 0.971 no
C17 H171 . 0.950 no
C17 H172 . 0.958 no
C17 H173 . 0.960 no
C18 H181 . 0.967 no
C18 H182 . 0.972 no
C18 H183 . 0.960 no
C19 C20 . 1.546(5) yes
C19 C21 . 1.532(5) yes
C19 H191 . 0.983 no
C20 H201 . 0.951 no
C20 H202 . 0.960 no
C20 H203 . 0.948 no
C21 H211 . 0.963 no
C21 H212 . 0.966 no
C21 H213 . 0.952 no
C22 C23 . 1.404(5) yes
C22 C27 . 1.404(5) yes
C23 C24 . 1.403(5) yes
C23 C28 . 1.501(5) yes
C24 C25 . 1.381(6) yes
C24 H241 . 0.934 no
C25 C26 . 1.372(6) yes
C25 C29 . 1.521(5) yes
C26 C27 . 1.409(5) yes
C26 H261 . 0.931 no
C27 C30 . 1.504(5) yes
C28 H281 . 0.952 no
C28 H282 . 0.955 no
C28 H283 . 0.950 no
C29 H291 . 0.944 no
C29 H292 . 0.947 no
C29 H293 . 0.957 no
C30 H301 . 0.962 no
C30 H302 . 0.972 no
C30 H303 . 0.965 no
C31 C32 . 1.536(4) yes
C31 C33 . 1.530(4) yes
C31 H311 . 0.976 no
C32 H321 . 0.953 no
C32 H322 . 0.960 no
C32 H323 . 0.966 no
C33 H331 . 0.974 no
C33 H332 . 0.962 no
C33 H333 . 0.957 no
C34 C35 . 1.535(5) yes
C34 C36 . 1.531(5) yes
C34 H341 . 0.990 no
C35 H351 . 0.964 no
C35 H352 . 0.965 no
C35 H353 . 0.959 no
C36 H361 . 0.955 no
C36 H362 . 0.975 no
C36 H363 . 0.964 no
C37 C38 . 1.407(4) yes
C37 C42 . 1.408(4) yes
C38 C39 . 1.393(4) yes
C38 C43 . 1.497(5) yes
C39 C40 . 1.385(5) yes
C39 H391 . 0.940 no
C40 C41 . 1.393(5) yes
C40 C44 . 1.506(5) yes
C41 C42 . 1.394(5) yes
C41 H411 . 0.930 no
C42 C45 . 1.502(5) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C43 H433 . 0.964 no
C44 H441 . 0.949 no
C44 H442 . 0.962 no
C44 H443 . 0.950 no
C45 H451 . 0.976 no
C45 H452 . 0.963 no
C45 H453 . 0.980 no
C46 C47 . 1.399(9) yes
C46 H461 . 0.959 no
C46 H462 . 0.953 no
C46 H463 . 0.958 no
C47 H471 . 0.961 no
C47 H472 . 0.955 no
C48 C49 . 1.404(10) yes
C48 H481 . 0.963 no
C48 H482 . 0.970 no
C49 H491 . 0.968 no
C49 H492 . 0.961 no
C49 H493 . 0.967 no
C50 C51 . 1.370(10) yes
C50 H501 . 0.954 no
C50 H502 . 0.960 no
C50 H503 . 0.957 no
C51 H511 . 0.949 no
C51 H512 . 0.958 no
