#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179030 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122815.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_4122815
loop_
_publ_author_name
'Gunderson, William A.'
'Suess, Daniel L. M.'
'Fong, Henry'
'Wang, Xiaoping'
'Hoffmann, Christina M.'
'Cutsail Iii, George E.'
'Peters, Jonas C.'
'Hoffman, Brian M.'
_publ_section_title
;
 Free H2 Rotation vs Jahn-Teller Constraints in the Nonclassical Trigonal
 (TPB)Co-H2 Complex.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14998
_journal_page_last               15009
_journal_paper_doi               10.1021/ja508117h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C36 H55.86 B Br0.07 Co P3'
_chemical_formula_sum            'C36 H55.86 B Br0.07 Co P3'
_chemical_formula_weight         656.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.474(2)
_cell_angle_beta                 101.653(2)
_cell_angle_gamma                118.930(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8535(2)
_cell_length_b                   11.2160(2)
_cell_length_c                   16.7367(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1728.21(7)
_computing_cell_refinement       Mantid
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        'Mantid and Anvred2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.136
_diffrn_measured_fraction_theta_max 0.136
_diffrn_measurement_device_type  'TOPAZ 6-Li-glass area detectors at the SNS'
_diffrn_measurement_method       'Wavelength Resolved TOF Laue'
_diffrn_radiation_source         'spallation neutron'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26012
_diffrn_reflns_theta_full        79.21
_diffrn_reflns_theta_max         79.21
_diffrn_reflns_theta_min         7.48
_exptl_absorpt_coefficient_mu    0.3261
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Spherical absorption correction was made using the local ANVRED2x 
program. The linear absorption coefficient is wavelength dependent
and it is calculated as:
          mu = 0.1543 + 0.1718 * lambda  [mm⁻¹]
The value of 0.3261 (mm⁻¹)given in _exptl_absorpt_coefficient_mu
is the value at 1 Å.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             108
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.70
_exptl_crystal_size_rad          0.61
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         26012
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+8.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                26004
_reflns_number_total             26012
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja508117h_si_002.cif
_cod_data_source_block           tpbcoh2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122815.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122815
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5785(2) 0.6843(2) 0.69116(14) 0.0185(4) Uani 1 1 d D . .
H1 H 0.5182(6) 0.5642(4) 0.6107(3) 0.0428(8) Uani 0.682(11) 1 d PD A 1
H2 H 0.5704(7) 0.6373(4) 0.5942(3) 0.0428(8) Uani 0.682(11) 1 d PD A 1
H1B H 0.5043(12) 0.5974(17) 0.5956(6) 0.0428(8) Uani 0.252(10) 1 d PD B 2
H2B H 0.5895(12) 0.6125(16) 0.6061(6) 0.0428(8) Uani 0.252(10) 1 d PD B 2
Br1 Br 0.5239(17) 0.5631(15) 0.5583(7) 0.022(4) Uani 0.066(5) 1 d P C -1
P3 P 0.78310(13) 0.88017(12) 0.68667(7) 0.0211(2) Uani 1 1 d . C .
P2 P 0.57533(12) 0.51844(12) 0.76808(7) 0.0201(2) Uani 1 1 d . C .
P1 P 0.36802(13) 0.68430(13) 0.67145(7) 0.0206(2) Uani 1 1 d . C .
C1 C 0.33603(10) 0.69351(10) 0.77343(6) 0.02122(16) Uani 1 1 d . . .
C26 C 0.71192(9) 0.96236(9) 0.81437(5) 0.01870(15) Uani 1 1 d . . .
C14 C 0.71441(10) 0.74717(10) 0.88239(5) 0.01933(15) Uani 1 1 d . . .
C25 C 0.79316(10) 1.01407(9) 0.75502(6) 0.01943(15) Uani 1 1 d . C .
C2 C 0.46416(10) 0.75081(10) 0.83682(6) 0.02056(16) Uani 1 1 d . C .
C13 C 0.70160(10) 0.61736(10) 0.86525(6) 0.02052(16) Uani 1 1 d . C .
C15 C 0.81097(10) 0.82857(10) 0.95695(6) 0.02208(17) Uani 1 1 d . C .
H15 H 0.8260(3) 0.9304(2) 0.97268(14) 0.0395(5) Uani 1 1 d . . .
C19 C 0.65810(11) 0.42756(10) 0.72518(6) 0.02347(17) Uani 1 1 d . . .
H19 H 0.6802(3) 0.3699(3) 0.77253(15) 0.0388(5) Uani 1 1 d . . .
C10 C 0.33835(10) 0.82443(10) 0.62796(6) 0.02244(17) Uani 1 1 d . . .
H10 H 0.3768(3) 0.8374(3) 0.57118(14) 0.0369(4) Uani 1 1 d . . .
C6 C 0.20016(11) 0.65057(12) 0.78964(7) 0.02676(19) Uani 1 1 d . C .
H6 H 0.1015(3) 0.6029(3) 0.73958(16) 0.0444(5) Uani 1 1 d . . .
C34 C 0.96928(10) 0.90066(10) 0.71827(6) 0.02367(17) Uani 1 1 d . . .
H34 H 0.9609(3) 0.8145(2) 0.68021(16) 0.0397(5) Uani 1 1 d . . .
C30 C 0.86859(11) 1.15471(10) 0.74915(6) 0.02363(17) Uani 1 1 d . . .
H30 H 0.9288(3) 1.1915(2) 0.70208(16) 0.0440(5) Uani 1 1 d . . .
B1 B 0.62154(12) 0.79758(12) 0.81808(7) 0.01786(18) Uani 1 1 d . C .
C36 C 1.09018(11) 1.03626(11) 0.70163(7) 0.0289(2) Uani 1 1 d . C .
H36A H 1.1015(3) 1.1241(3) 0.7388(2) 0.0504(6) Uani 1 1 d . . .
H36B H 1.0754(3) 1.0518(3) 0.63759(18) 0.0524(7) Uani 1 1 d . . .
H36C H 1.1934(3) 1.0374(3) 0.72040(19) 0.0474(6) Uani 1 1 d . . .
C22 C 0.42261(10) 0.37018(10) 0.79998(6) 0.02338(17) Uani 1 1 d . . .
H22 H 0.3407(2) 0.3144(2) 0.74217(14) 0.0372(4) Uani 1 1 d . . .
C7 C 0.20329(11) 0.53127(11) 0.60639(6) 0.02490(18) Uani 1 1 d . . .
H7 H 0.1090(2) 0.5407(3) 0.61119(16) 0.0398(5) Uani 1 1 d . . .
C27 C 0.71206(11) 1.06050(10) 0.86832(6) 0.02247(17) Uani 1 1 d . C .
H27 H 0.6495(3) 1.0264(3) 0.91462(15) 0.0428(5) Uani 1 1 d . . .
C18 C 0.78372(11) 0.57356(10) 0.91869(6) 0.02433(18) Uani 1 1 d . . .
H18 H 0.7753(3) 0.4748(2) 0.90322(16) 0.0441(6) Uani 1 1 d . . .
C29 C 0.86600(11) 1.24896(10) 0.80338(6) 0.02427(18) Uani 1 1 d . C .
H29 H 0.9246(3) 1.3577(2) 0.79904(17) 0.0435(5) Uani 1 1 d . . .
C35 C 1.01033(12) 0.88734(12) 0.80923(7) 0.02753(19) Uani 1 1 d . C .
H35A H 1.1147(3) 0.8914(3) 0.82335(18) 0.0486(6) Uani 1 1 d . . .
H35B H 0.9321(3) 0.7931(3) 0.82579(17) 0.0459(6) Uani 1 1 d . . .
H35C H 1.0214(3) 0.9718(3) 0.84883(16) 0.0486(6) Uani 1 1 d . . .
C21 C 0.80150(11) 0.52715(11) 0.70543(7) 0.02669(19) Uani 1 1 d . C .
H21A H 0.8457(3) 0.4695(3) 0.68000(18) 0.0466(6) Uani 1 1 d . . .
H21B H 0.8818(3) 0.5972(3) 0.75950(17) 0.0461(6) Uani 1 1 d . . .
H21C H 0.7862(3) 0.5886(3) 0.65945(18) 0.0469(6) Uani 1 1 d . . .
C31 C 0.78754(11) 0.94177(11) 0.58408(6) 0.02460(18) Uani 1 1 d . . .
H31 H 0.8796(3) 1.0473(2) 0.59404(15) 0.0403(5) Uani 1 1 d . . .
C16 C 0.89276(11) 0.78568(11) 1.01058(6) 0.02447(18) Uani 1 1 d . . .
H16 H 0.9688(3) 0.8517(3) 1.06731(14) 0.0420(5) Uani 1 1 d . . .
C17 C 0.87981(11) 0.65756(11) 0.99119(6) 0.02594(19) Uani 1 1 d . C .
H17 H 0.9439(3) 0.6243(3) 1.03260(17) 0.0476(6) Uani 1 1 d . . .
C28 C 0.78697(11) 1.20057(10) 0.86279(6) 0.02371(17) Uani 1 1 d . . .
H28 H 0.7841(3) 1.2737(3) 0.90511(17) 0.0442(5) Uani 1 1 d . . .
C24 C 0.46219(12) 0.26893(11) 0.84221(7) 0.0288(2) Uani 1 1 d . C .
H24A H 0.5453(3) 0.3199(3) 0.89980(18) 0.0526(7) Uani 1 1 d . . .
H24B H 0.4998(3) 0.2195(3) 0.8040(2) 0.0526(7) Uani 1 1 d . . .
H24C H 0.3662(3) 0.1875(3) 0.85847(19) 0.0499(6) Uani 1 1 d . . .
C3 C 0.44986(11) 0.76517(12) 0.91749(6) 0.02652(19) Uani 1 1 d . . .
H3 H 0.5457(3) 0.8061(3) 0.96911(14) 0.0452(6) Uani 1 1 d . . .
C12 C 0.42993(12) 0.95971(11) 0.68659(7) 0.02658(19) Uani 1 1 d . C .
H12A H 0.4154(3) 1.0404(3) 0.65861(17) 0.0476(6) Uani 1 1 d . . .
H12B H 0.5451(3) 0.9933(3) 0.70213(18) 0.0481(6) Uani 1 1 d . . .
H12C H 0.3955(4) 0.9508(3) 0.74442(17) 0.0502(6) Uani 1 1 d . . .
C33 C 0.64874(13) 0.94454(13) 0.54660(7) 0.0308(2) Uani 1 1 d . C .
H33A H 0.6541(4) 0.9837(4) 0.48767(18) 0.0568(7) Uani 1 1 d . . .
H33B H 0.6301(3) 1.0098(3) 0.58684(17) 0.0503(6) Uani 1 1 d . . .
H33C H 0.5554(3) 0.8412(3) 0.53527(19) 0.0505(6) Uani 1 1 d . . .
C11 C 0.18041(11) 0.79225(13) 0.60543(8) 0.0305(2) Uani 1 1 d . C .
H11A H 0.1333(3) 0.7693(4) 0.6579(2) 0.0557(7) Uani 1 1 d . . .
H11B H 0.1116(3) 0.7082(3) 0.5551(2) 0.0558(7) Uani 1 1 d . . .
H11C H 0.1766(3) 0.8826(3) 0.58555(19) 0.0488(6) Uani 1 1 d . . .
C9 C 0.18122(12) 0.39549(11) 0.63476(7) 0.0290(2) Uani 1 1 d . C .
H9A H 0.0813(3) 0.3098(3) 0.59630(19) 0.0512(6) Uani 1 1 d . . .
H9B H 0.1732(3) 0.3909(3) 0.69876(17) 0.0479(6) Uani 1 1 d . . .
H9C H 0.2704(3) 0.3790(3) 0.62911(19) 0.0484(6) Uani 1 1 d . . .
C23 C 0.35636(13) 0.41899(12) 0.85629(7) 0.0304(2) Uani 1 1 d . C .
H23A H 0.2644(3) 0.3298(3) 0.8705(2) 0.0565(7) Uani 1 1 d . . .
H23B H 0.3186(3) 0.4854(3) 0.82949(18) 0.0497(6) Uani 1 1 d . . .
H23C H 0.4339(4) 0.4737(3) 0.91507(18) 0.0553(7) Uani 1 1 d . . .
C8 C 0.21198(13) 0.53078(13) 0.51606(7) 0.0325(2) Uani 1 1 d . C .
H8A H 0.3052(4) 0.5224(4) 0.50898(18) 0.0573(7) Uani 1 1 d . . .
H8B H 0.2210(4) 0.6221(3) 0.49070(17) 0.0590(8) Uani 1 1 d . . .
H8C H 0.1165(3) 0.4433(3) 0.47711(18) 0.0567(7) Uani 1 1 d . . .
C32 C 0.81002(13) 0.85180(12) 0.52500(7) 0.0307(2) Uani 1 1 d . C .
H32A H 0.7249(3) 0.7444(3) 0.51685(19) 0.0531(7) Uani 1 1 d . . .
H32B H 0.9130(3) 0.8552(4) 0.54565(19) 0.0548(7) Uani 1 1 d . . .
H32C H 0.8051(4) 0.8841(4) 0.46437(17) 0.0562(7) Uani 1 1 d . . .
C20 C 0.55283(12) 0.32548(11) 0.64811(7) 0.0294(2) Uani 1 1 d . C .
H20A H 0.5331(3) 0.3785(3) 0.59796(17) 0.0515(7) Uani 1 1 d . . .
H20B H 0.4482(3) 0.2521(3) 0.65957(19) 0.0502(6) Uani 1 1 d . . .
H20C H 0.5982(3) 0.2663(3) 0.62674(19) 0.0529(7) Uani 1 1 d . . .
C4 C 0.31558(12) 0.72470(13) 0.93426(7) 0.0312(2) Uani 1 1 d . C .
H4 H 0.3094(3) 0.7380(4) 0.99745(17) 0.0554(7) Uani 1 1 d . . .
C5 C 0.18951(12) 0.66591(13) 0.87024(7) 0.0310(2) Uani 1 1 d . . .
H5 H 0.0839(3) 0.6326(4) 0.88319(18) 0.0525(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 -0.2130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
H1 Co1 H2 29.03(11) y
H1B Co1 H2B 28.91(14) ?
P1 Co1 P2 110.92(11) y
P1 Co1 P3 119.40(12) y
P3 Co1 P2 123.93(11) y
P1 Co1 B1 82.62(9) y
P2 Co1 B1 81.73(9) y
P3 Co1 B1 81.73(9) y
P1 Co1 H1 93.5(3) y
P2 Co1 H1 85.1(2) y
P3 Co1 H1 113.57(18) y
B1 Co1 H1 163.84(19) y
P1 Co1 H2 99.3(3) y
P2 Co1 H2 109.1(2) y
P3 Co1 H2 86.28(19) y
B1 Co1 H2 167.11(19) y
P1 Co1 H1B 82.5(4) ?
P3 Co1 H1B 107.1(6) ?
P2 Co1 H1B 102.2(6) ?
B1 Co1 H1B 165.0(4) ?
P1 Co1 H2B 111.1(4) ?
P3 Co1 H2B 89.1(5) ?
P2 Co1 H2B 94.9(6) ?
B1 Co1 H2B 166.1(4) ?
C25 P3 C31 105.78(8) ?
C25 P3 C34 103.87(7) ?
C31 P3 C34 100.45(7) ?
C25 P3 Co1 106.35(9) ?
C31 P3 Co1 115.65(9) ?
C34 P3 Co1 123.12(9) ?
C13 P2 C19 105.57(7) ?
C13 P2 C22 103.66(7) ?
C19 P2 C22 100.30(7) ?
C13 P2 Co1 103.00(9) ?
C19 P2 Co1 110.58(9) ?
C22 P2 Co1 131.39(9) ?
C1 P1 C7 107.08(8) ?
C1 P1 C10 101.69(7) ?
C7 P1 C10 99.15(7) ?
C1 P1 Co1 105.79(8) ?
C7 P1 Co1 117.21(9) ?
C10 P1 Co1 124.07(9) ?
C6 C1 C2 121.94(9) ?
C6 C1 P1 125.12(8) ?
C2 C1 P1 112.94(8) ?
C27 C26 C25 116.14(9) ?
C27 C26 B1 122.66(8) ?
C25 C26 B1 121.19(8) ?
C15 C14 C13 116.49(8) ?
C15 C14 B1 122.76(8) ?
C13 C14 B1 120.75(8) ?
C30 C25 C26 122.31(8) ?
C30 C25 P3 124.58(8) ?
C26 C25 P3 113.07(8) ?
C3 C2 C1 116.72(8) ?
C3 C2 B1 121.40(8) ?
C1 C2 B1 121.89(8) ?
C18 C13 C14 121.67(8) ?
C18 C13 P2 124.36(8) ?
C14 C13 P2 113.95(8) ?
C16 C15 C14 122.22(9) ?
C16 C15 H15 118.34(15) ?
C14 C15 H15 119.40(15) ?
C21 C19 C20 109.91(9) ?
C21 C19 P2 112.28(8) ?
C20 C19 P2 110.84(8) ?
C21 C19 H19 107.93(16) ?
C20 C19 H19 108.52(16) ?
P2 C19 H19 107.21(15) ?
C12 C10 C11 108.76(9) ?
C12 C10 P1 110.99(7) ?
C11 C10 P1 115.39(8) ?
C12 C10 H10 108.50(16) ?
C11 C10 H10 108.01(14) ?
P1 C10 H10 104.92(14) ?
C5 C6 C1 119.98(9) ?
C5 C6 H6 119.34(17) ?
C1 C6 H6 120.66(17) ?
C35 C34 C36 108.36(9) ?
C35 C34 P3 112.32(8) ?
C36 C34 P3 114.09(8) ?
C35 C34 H34 108.85(17) ?
C36 C34 H34 109.03(16) ?
P3 C34 H34 104.00(15) ?
C29 C30 C25 120.03(9) ?
C29 C30 H30 119.23(16) ?
C25 C30 H30 120.74(16) ?
C14 B1 C2 111.58(8) ?
C14 B1 C26 112.38(8) ?
C2 B1 C26 111.85(8) ?
C14 B1 Co1 105.76(8) ?
C2 B1 Co1 107.06(8) ?
C26 B1 Co1 107.79(9) ?
C34 C36 H36A 110.84(18) ?
C34 C36 H36B 114.13(18) ?
H36A C36 H36B 108.6(3) ?
C34 C36 H36C 108.68(18) ?
H36A C36 H36C 106.8(2) ?
H36B C36 H36C 107.5(2) ?
C23 C22 C24 108.23(9) ?
C23 C22 P2 111.90(8) ?
C24 C22 P2 115.07(8) ?
C23 C22 H22 108.82(16) ?
C24 C22 H22 107.97(15) ?
P2 C22 H22 104.59(15) ?
C9 C7 C8 110.09(9) ?
C9 C7 P1 112.86(8) ?
C8 C7 P1 109.80(8) ?
C9 C7 H7 107.91(16) ?
C8 C7 H7 108.59(16) ?
P1 C7 H7 107.46(16) ?
C28 C27 C26 121.78(9) ?
C28 C27 H27 118.80(16) ?
C26 C27 H27 119.39(16) ?
C17 C18 C13 120.30(9) ?
C17 C18 H18 119.18(16) ?
C13 C18 H18 120.51(15) ?
C30 C29 C28 118.79(9) ?
C30 C29 H29 120.09(17) ?
C28 C29 H29 121.12(17) ?
C34 C35 H35A 109.64(18) ?
C34 C35 H35B 113.14(18) ?
H35A C35 H35B 108.1(2) ?
C34 C35 H35C 110.98(18) ?
H35A C35 H35C 107.3(2) ?
H35B C35 H35C 107.5(2) ?
C19 C21 H21A 109.79(18) ?
C19 C21 H21B 112.27(18) ?
H21A C21 H21B 108.3(2) ?
C19 C21 H21C 111.05(17) ?
H21A C21 H21C 107.4(3) ?
H21B C21 H21C 107.9(2) ?
C33 C31 C32 110.12(9) ?
C33 C31 P3 111.08(8) ?
C32 C31 P3 110.94(9) ?
C33 C31 H31 108.42(17) ?
C32 C31 H31 108.80(16) ?
P3 C31 H31 107.37(15) ?
C15 C16 C17 119.99(9) ?
C15 C16 H16 120.83(16) ?
C17 C16 H16 119.17(16) ?
C18 C17 C16 119.32(9) ?
C18 C17 H17 120.58(17) ?
C16 C17 H17 120.10(17) ?
C27 C28 C29 120.94(8) ?
C27 C28 H28 119.96(18) ?
C29 C28 H28 119.09(18) ?
C22 C24 H24A 111.03(18) ?
C22 C24 H24B 113.99(19) ?
H24A C24 H24B 108.4(3) ?
C22 C24 H24C 109.02(18) ?
H24A C24 H24C 106.6(3) ?
H24B C24 H24C 107.5(3) ?
C4 C3 C2 121.86(10) ?
C4 C3 H3 118.56(16) ?
C2 C3 H3 119.55(16) ?
C10 C12 H12A 109.60(17) ?
C10 C12 H12B 113.16(17) ?
H12A C12 H12B 108.2(3) ?
C10 C12 H12C 110.80(19) ?
H12A C12 H12C 107.4(2) ?
H12B C12 H12C 107.5(3) ?
C31 C33 H33A 110.35(19) ?
C31 C33 H33B 112.18(18) ?
H33A C33 H33B 108.0(3) ?
C31 C33 H33C 110.32(19) ?
H33A C33 H33C 107.7(3) ?
H33B C33 H33C 108.2(3) ?
C10 C11 H11A 111.51(18) ?
C10 C11 H11B 113.40(18) ?
H11A C11 H11B 108.9(3) ?
C10 C11 H11C 109.27(18) ?
H11A C11 H11C 106.7(3) ?
H11B C11 H11C 106.6(3) ?
C7 C9 H9A 109.90(18) ?
C7 C9 H9B 112.55(18) ?
H9A C9 H9B 107.8(3) ?
C7 C9 H9C 111.02(19) ?
H9A C9 H9C 107.5(3) ?
H9B C9 H9C 107.9(2) ?
C22 C23 H23A 109.48(19) ?
C22 C23 H23B 113.19(18) ?
H23A C23 H23B 108.2(3) ?
C22 C23 H23C 111.21(19) ?
H23A C23 H23C 106.4(3) ?
H23B C23 H23C 108.1(3) ?
C7 C8 H8A 110.67(18) ?
C7 C8 H8B 113.9(2) ?
H8A C8 H8B 107.3(3) ?
C7 C8 H8C 110.9(2) ?
H8A C8 H8C 106.9(3) ?
H8B C8 H8C 106.8(3) ?
C31 C32 H32A 111.23(17) ?
C31 C32 H32B 113.11(18) ?
H32A C32 H32B 107.3(3) ?
C31 C32 H32C 110.4(2) ?
H32A C32 H32C 106.6(3) ?
H32B C32 H32C 107.9(3) ?
C19 C20 H20A 111.21(17) ?
C19 C20 H20B 112.30(18) ?
H20A C20 H20B 108.2(3) ?
C19 C20 H20C 110.29(19) ?
H20A C20 H20C 107.3(3) ?
H20B C20 H20C 107.3(3) ?
C3 C4 C5 120.29(10) ?
C3 C4 H4 119.49(19) ?
C5 C4 H4 120.22(19) ?
C6 C5 C4 119.20(9) ?
C6 C5 H5 120.27(19) ?
C4 C5 H5 120.53(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
H1 H2 0.834(6) y
H1B H2B 0.83(2) ?
Co1 H1 1.659(4) y
Co1 H2 1.664(4) y
Co1 P1 2.241(3) y
Co1 P2 2.280(3) y
Co1 P3 2.262(3) y
Co1 B1 2.287(3) y
Co1 H1B 1.672(7) ?
Co1 H2B 1.671(7) ?
P3 C25 1.8106(15) ?
P3 C31 1.8682(16) ?
P3 C34 1.8784(16) ?
P2 C13 1.8138(15) ?
P2 C19 1.8629(15) ?
P2 C22 1.8799(16) ?
P1 C1 1.8192(15) ?
P1 C7 1.8646(16) ?
P1 C10 1.8862(15) ?
C1 C6 1.4005(14) ?
C1 C2 1.4059(13) ?
C26 C27 1.4049(13) ?
C26 C25 1.4103(13) ?
C26 B1 1.6305(15) ?
C14 C15 1.4059(13) ?
C14 C13 1.4100(13) ?
C14 B1 1.6243(14) ?
C25 C30 1.3997(14) ?
C2 C3 1.4037(13) ?
C2 B1 1.6276(14) ?
C13 C18 1.4000(13) ?
C15 C16 1.3923(14) ?
C15 H15 1.089(2) ?
C19 C21 1.5245(15) ?
C19 C20 1.5308(15) ?
C19 H19 1.097(3) ?
C10 C12 1.5242(15) ?
C10 C11 1.5311(14) ?
C10 H10 1.098(2) ?
C6 C5 1.3903(16) ?
C6 H6 1.093(3) ?
C34 C35 1.5299(15) ?
C34 C36 1.5334(15) ?
C34 H34 1.100(2) ?
C30 C29 1.3899(14) ?
C30 H30 1.087(3) ?
C36 H36A 1.092(3) ?
C36 H36B 1.083(3) ?
C36 H36C 1.094(3) ?
C22 C23 1.5274(15) ?
C22 C24 1.5376(15) ?
C22 H22 1.096(2) ?
C7 C9 1.5272(15) ?
C7 C8 1.5337(16) ?
C7 H7 1.096(2) ?
C27 C28 1.3928(15) ?
C27 H27 1.088(3) ?
C18 C17 1.3881(14) ?
C18 H18 1.086(2) ?
C29 C28 1.3931(15) ?
C29 H29 1.082(3) ?
C35 H35A 1.088(3) ?
C35 H35B 1.075(3) ?
C35 H35C 1.085(3) ?
C21 H21A 1.094(3) ?
C21 H21B 1.086(3) ?
C21 H21C 1.087(3) ?
C31 C33 1.5259(16) ?
C31 C32 1.5296(15) ?
C31 H31 1.098(3) ?
C16 C17 1.3973(15) ?
C16 H16 1.090(2) ?
C17 H17 1.083(2) ?
C28 H28 1.086(2) ?
C24 H24A 1.091(3) ?
C24 H24B 1.090(3) ?
C24 H24C 1.095(3) ?
C3 C4 1.3930(15) ?
C3 H3 1.093(3) ?
C12 H12A 1.092(3) ?
C12 H12B 1.086(3) ?
C12 H12C 1.096(3) ?
C33 H33A 1.091(3) ?
C33 H33B 1.097(3) ?
C33 H33C 1.087(3) ?
C11 H11A 1.079(3) ?
C11 H11B 1.087(3) ?
C11 H11C 1.091(3) ?
C9 H9A 1.092(3) ?
C9 H9B 1.093(3) ?
C9 H9C 1.090(3) ?
C23 H23A 1.094(3) ?
C23 H23B 1.078(3) ?
C23 H23C 1.090(3) ?
C8 H8A 1.089(4) ?
C8 H8B 1.087(4) ?
C8 H8C 1.083(3) ?
C32 H32A 1.089(3) ?
C32 H32B 1.083(3) ?
C32 H32C 1.086(3) ?
C20 H20A 1.087(3) ?
C20 H20B 1.093(3) ?
C20 H20C 1.089(3) ?
C4 C5 1.3977(17) ?
C4 H4 1.084(3) ?
C5 H5 1.091(3) ?
Co1 Br1 2.383(13) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Co1 P1 C1 C2 23.38(12) y
Co1 P1 C1 C6 -157.27(11) y
Co1 P2 C13 C14 26.71(11) y
Co1 P2 C13 C18 -151.51(10) y
Co1 P3 C25 C30 -155.97(10) y
Co1 P3 C25 C26 21.84(11) y
C1 C2 B1 Co1 -20.08(13) y
C3 C2 B1 Co1 159.55(10) y
C13 C14 B1 Co1 -26.77(12) y
C15 C14 B1 Co1 153.03(10) y
C25 C26 B1 Co1 -22.42(12) y
C27 C26 B1 Co1 156.51(10) y
Co1 P1 C7 C8 -70.78(12) y
Co1 P1 C7 C9 52.45(12) y
Co1 P1 C10 C11 169.64(11) y
Co1 P1 C10 C12 -66.08(13) y
Co1 P2 C19 C20 -76.54(11) y
Co1 P2 C19 C21 46.80(11) y
Co1 P2 C22 C23 -64.16(14) y
Co1 P2 C22 C24 171.76(11) y
Co1 P3 C31 C32 -73.85(12) y
Co1 P3 C31 C33 48.99(12) y
Co1 P3 C34 C35 -62.29(12) y
Co1 P3 C34 C36 173.89(10) y
P1 Co1 P3 C25 50.86(14) ?
P2 Co1 P3 C25 -99.95(13) ?
B1 Co1 P3 C25 -25.79(9) ?
P1 Co1 P3 C31 -66.22(14) ?
P2 Co1 P3 C31 142.96(11) ?
B1 Co1 P3 C31 -142.87(8) ?
P1 Co1 P3 C34 170.18(9) ?
P2 Co1 P3 C34 19.36(18) ?
B1 Co1 P3 C34 93.53(10) ?
P1 Co1 P2 C13 -109.97(10) ?
P3 Co1 P2 C13 42.98(14) ?
B1 Co1 P2 C13 -31.19(8) ?
P1 Co1 P2 C19 137.64(9) ?
P3 Co1 P2 C19 -69.41(14) ?
B1 Co1 P2 C19 -143.58(8) ?
P1 Co1 P2 C22 11.80(17) ?
P3 Co1 P2 C22 164.75(10) ?
B1 Co1 P2 C22 90.58(11) ?
P3 Co1 P1 C1 -102.24(12) ?
P2 Co1 P1 C1 52.10(12) ?
B1 Co1 P1 C1 -26.09(10) ?
P3 Co1 P1 C7 138.52(11) ?
P2 Co1 P1 C7 -67.15(13) ?
B1 Co1 P1 C7 -145.33(8) ?
P3 Co1 P1 C10 14.22(17) ?
P2 Co1 P1 C10 168.56(9) ?
B1 Co1 P1 C10 90.37(10) ?
C7 P1 C1 C6 -31.54(13) ?
C10 P1 C1 C6 71.95(11) ?
C7 P1 C1 C2 149.10(8) ?
C10 P1 C1 C2 -107.40(9) ?
C27 C26 C25 C30 -0.69(13) ?
B1 C26 C25 C30 178.30(9) ?
C27 C26 C25 P3 -178.56(8) ?
B1 C26 C25 P3 0.43(12) ?
C31 P3 C25 C30 -32.49(12) ?
C34 P3 C25 C30 72.81(11) ?
C31 P3 C25 C26 145.32(8) ?
C34 P3 C25 C26 -109.38(8) ?
C6 C1 C2 C3 -1.02(15) ?
P1 C1 C2 C3 178.36(9) ?
C6 C1 C2 B1 178.63(10) ?
P1 C1 C2 B1 -1.99(13) ?
C15 C14 C13 C18 -1.67(14) ?
B1 C14 C13 C18 178.14(9) ?
C15 C14 C13 P2 -179.95(8) ?
B1 C14 C13 P2 -0.14(12) ?
C19 P2 C13 C18 -35.49(12) ?
C22 P2 C13 C18 69.51(11) ?
C19 P2 C13 C14 142.74(8) ?
C22 P2 C13 C14 -112.27(9) ?
C13 C14 C15 C16 1.49(14) ?
B1 C14 C15 C16 -178.32(9) ?
C13 P2 C19 C21 -63.94(10) ?
C22 P2 C19 C21 -171.38(8) ?
C13 P2 C19 C20 172.72(9) ?
C22 P2 C19 C20 65.28(10) ?
C1 P1 C10 C12 52.32(9) ?
C7 P1 C10 C12 162.01(8) ?
C1 P1 C10 C11 -71.97(10) ?
C7 P1 C10 C11 37.73(10) ?
C2 C1 C6 C5 0.93(16) ?
P1 C1 C6 C5 -178.37(10) ?
C25 P3 C34 C35 58.19(10) ?
C31 P3 C34 C35 167.48(8) ?
Co1 P3 C34 C35 -62.29(12) ?
C25 P3 C34 C36 -65.62(10) ?
C31 P3 C34 C36 43.67(10) ?
C26 C25 C30 C29 0.51(15) ?
P3 C25 C30 C29 178.13(9) ?
C15 C14 B1 C2 -90.90(11) ?
C13 C14 B1 C2 89.30(10) ?
C15 C14 B1 C26 35.67(12) ?
C13 C14 B1 C26 -144.13(9) ?
C3 C2 B1 C14 44.28(13) ?
C1 C2 B1 C14 -135.35(9) ?
C3 C2 B1 C26 -82.58(11) ?
C1 C2 B1 C26 97.79(11) ?
C27 C26 B1 C14 -87.35(11) ?
C25 C26 B1 C14 93.73(10) ?
C27 C26 B1 C2 39.08(12) ?
C25 C26 B1 C2 -139.85(9) ?
P1 Co1 B1 C14 145.12(8) ?
P3 Co1 B1 C14 -93.62(9) ?
P2 Co1 B1 C14 32.62(9) ?
P1 Co1 B1 C2 26.01(10) ?
P3 Co1 B1 C2 147.27(8) ?
P2 Co1 B1 C2 -86.49(9) ?
P1 Co1 B1 C26 -94.48(9) ?
P3 Co1 B1 C26 26.78(9) ?
P2 Co1 B1 C26 153.02(8) ?
C13 P2 C22 C23 57.36(10) ?
C19 P2 C22 C23 166.32(8) ?
C13 P2 C22 C24 -66.72(10) ?
C19 P2 C22 C24 42.24(10) ?
C1 P1 C7 C9 -66.11(10) ?
C10 P1 C7 C9 -171.43(8) ?
C1 P1 C7 C8 170.66(8) ?
C10 P1 C7 C8 65.34(9) ?
C25 C26 C27 C28 0.66(14) ?
B1 C26 C27 C28 -178.32(9) ?
C14 C13 C18 C17 0.70(16) ?
P2 C13 C18 C17 178.79(10) ?
C25 C30 C29 C28 -0.25(15) ?
C25 P3 C31 C33 -68.41(10) ?
C34 P3 C31 C33 -176.19(8) ?
C25 P3 C31 C32 168.74(8) ?
C34 P3 C31 C32 60.96(10) ?
C14 C15 C16 C17 -0.32(16) ?
C13 C18 C17 C16 0.54(17) ?
C15 C16 C17 C18 -0.73(16) ?
C26 C27 C28 C29 -0.45(15) ?
C30 C29 C28 C27 0.23(15) ?
C1 C2 C3 C4 0.05(16) ?
B1 C2 C3 C4 -179.60(11) ?
C2 C3 C4 C5 1.00(19) ?
C1 C6 C5 C4 0.15(18) ?
C3 C4 C5 C6 -1.09(19) ?
