#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/41/7024174.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_7024174
loop_
_publ_author_name
'Tran, Ba L.'
'Adhikari, Debashis'
'Fan, Hongjun'
'Pink, Maren'
'Mindiola, Daniel J.'
_publ_section_title
;
 Facile entry to 3d late transition metal boryl complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              358
_journal_page_last               360
_journal_paper_doi               10.1039/b912040h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C32 H52 B Co N O2 P2, 0.5 C4 H10 O'
_chemical_formula_sum            'C34 H57 B Co N O2.5 P2'
_chemical_formula_weight         651.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.0760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7018(7)
_cell_length_b                   17.0290(7)
_cell_length_c                   15.3402(7)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     3533.2(3)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.30 degree frames measured for 20 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49985
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0327
_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)+(0.0397P)²+2.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                6972
_reflns_number_total             8100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912040h.txt
_cod_data_source_block           08085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C34 H57 B Co N O2.50 P2'
_cod_database_code               7024174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.185616(15) 0.344432(11) 0.250184(15) 0.02306(7) Uani 1 1 d . A .
P1 P 0.27393(3) 0.44917(2) 0.25957(3) 0.02666(10) Uani 1 1 d . . .
P2 P 0.07344(3) 0.25513(2) 0.23230(3) 0.02370(9) Uani 1 1 d . . .
O1 O 0.28306(11) 0.26235(8) 0.13193(11) 0.0473(4) Uani 1 1 d . A .
N1 N 0.11572(9) 0.40834(7) 0.31144(9) 0.0231(3) Uani 1 1 d . . .
C1 C 0.23682(18) 0.49775(11) 0.14302(14) 0.0448(5) Uani 1 1 d . . .
H1 H 0.2746 0.4725 0.1086 0.054 Uiso 1 1 calc R . .
C2 C 0.2588(3) 0.58600(14) 0.14883(19) 0.0872(11) Uani 1 1 d . . .
H2A H 0.2370 0.6077 0.0847 0.131 Uiso 1 1 calc R . .
H2B H 0.3301 0.5945 0.1824 0.131 Uiso 1 1 calc R . .
H2C H 0.2235 0.6122 0.1831 0.131 Uiso 1 1 calc R . .
C3 C 0.1280(2) 0.48372(14) 0.08553(16) 0.0576(6) Uani 1 1 d . . .
H3A H 0.1089 0.5087 0.0233 0.086 Uiso 1 1 calc R . .
H3B H 0.0892 0.5063 0.1187 0.086 Uiso 1 1 calc R . .
H3C H 0.1154 0.4271 0.0773 0.086 Uiso 1 1 calc R . .
C4 C 0.40988(14) 0.45664(11) 0.31678(19) 0.0479(6) Uani 1 1 d . . .
H4 H 0.4275 0.5135 0.3276 0.057 Uiso 1 1 calc R . .
C5 C 0.4594(2) 0.42333(16) 0.2532(3) 0.0957(13) Uani 1 1 d . . .
H5A H 0.5314 0.4236 0.2879 0.144 Uiso 1 1 calc R . .
H5B H 0.4418 0.4558 0.1962 0.144 Uiso 1 1 calc R . .
H5C H 0.4367 0.3694 0.2351 0.144 Uiso 1 1 calc R . .
C6 C 0.44515(16) 0.41649(14) 0.4127(2) 0.0648(7) Uani 1 1 d . . .
H6A H 0.5169 0.4228 0.4451 0.097 Uiso 1 1 calc R . .
H6B H 0.4289 0.3605 0.4039 0.097 Uiso 1 1 calc R . .
H6C H 0.4125 0.4402 0.4510 0.097 Uiso 1 1 calc R . .
C7 C 0.23515(11) 0.51104(9) 0.33492(11) 0.0236(3) Uani 1 1 d . . .
C8 C 0.28117(11) 0.58105(9) 0.37689(11) 0.0264(3) Uani 1 1 d . . .
H8 H 0.3294 0.6034 0.3575 0.032 Uiso 1 1 calc R . .
C9 C 0.25861(12) 0.61881(9) 0.44590(11) 0.0278(3) Uani 1 1 d . . .
C10 C 0.30585(14) 0.69639(11) 0.48770(14) 0.0378(4) Uani 1 1 d . . .
H10A H 0.3640 0.7053 0.4727 0.057 Uiso 1 1 calc R . .
H10B H 0.3261 0.6952 0.5566 0.057 Uiso 1 1 calc R . .
H10C H 0.2581 0.7389 0.4609 0.057 Uiso 1 1 calc R . .
C11 C 0.19118(12) 0.58158(9) 0.47563(11) 0.0279(3) Uani 1 1 d . . .
H11 H 0.1776 0.6042 0.5259 0.033 Uiso 1 1 calc R . .
C12 C 0.14328(12) 0.51272(9) 0.43426(11) 0.0258(3) Uani 1 1 d . . .
H12 H 0.0982 0.4891 0.4570 0.031 Uiso 1 1 calc R . .
C13 C 0.16032(11) 0.47706(8) 0.35894(11) 0.0223(3) Uani 1 1 d . . .
C14 C 0.02118(11) 0.38628(9) 0.30308(11) 0.0231(3) Uani 1 1 d . . .
C15 C -0.04928(12) 0.43590(9) 0.31661(11) 0.0265(3) Uani 1 1 d . . .
H15 H -0.0321 0.4888 0.3354 0.032 Uiso 1 1 calc R . .
C16 C -0.14252(12) 0.40906(10) 0.30310(12) 0.0290(3) Uani 1 1 d . . .
H16 H -0.1877 0.4443 0.3129 0.035 Uiso 1 1 calc R . .
C17 C -0.17279(12) 0.33210(10) 0.27560(13) 0.0305(3) Uani 1 1 d . . .
C18 C -0.27440(13) 0.30316(12) 0.26270(16) 0.0406(4) Uani 1 1 d . . .
H18A H -0.3060 0.2786 0.2002 0.061 Uiso 1 1 calc R . .
H18B H -0.3146 0.3475 0.2675 0.061 Uiso 1 1 calc R . .
H18C H -0.2684 0.2645 0.3120 0.061 Uiso 1 1 calc R . .
C19 C -0.10590(12) 0.28389(10) 0.25758(12) 0.0291(3) Uani 1 1 d . . .
H19 H -0.1252 0.2318 0.2360 0.035 Uiso 1 1 calc R . .
C20 C -0.01139(12) 0.30930(9) 0.27012(11) 0.0252(3) Uani 1 1 d . . .
C21 C 0.11010(13) 0.16496(9) 0.30454(13) 0.0311(3) Uani 1 1 d . . .
H21 H 0.1477 0.1315 0.2766 0.037 Uiso 1 1 calc R . .
C22 C 0.18099(16) 0.18705(13) 0.40442(15) 0.0472(5) Uani 1 1 d . . .
H22A H 0.2025 0.1394 0.4429 0.071 Uiso 1 1 calc R . .
H22B H 0.1474 0.2220 0.4330 0.071 Uiso 1 1 calc R . .
H22C H 0.2387 0.2139 0.4016 0.071 Uiso 1 1 calc R . .
C23 C 0.02454(15) 0.11521(10) 0.30740(15) 0.0390(4) Uani 1 1 d . . .
H23A H 0.0503 0.0652 0.3392 0.059 Uiso 1 1 calc R . .
H23B H -0.0228 0.1050 0.2426 0.059 Uiso 1 1 calc R . .
H23C H -0.0086 0.1435 0.3422 0.059 Uiso 1 1 calc R . .
C24 C -0.00699(13) 0.22231(10) 0.11177(12) 0.0312(3) Uani 1 1 d . . .
H24 H -0.0643 0.1934 0.1161 0.037 Uiso 1 1 calc R . .
C25 C -0.04747(18) 0.29307(13) 0.04712(15) 0.0493(5) Uani 1 1 d . . .
H25A H -0.0950 0.2753 -0.0147 0.074 Uiso 1 1 calc R . .
H25B H 0.0071 0.3207 0.0389 0.074 Uiso 1 1 calc R . .
H25C H -0.0805 0.3287 0.0756 0.074 Uiso 1 1 calc R . .
C26 C 0.04661(15) 0.16655(12) 0.06977(14) 0.0397(4) Uani 1 1 d . . .
H26A H 0.0015 0.1507 0.0060 0.060 Uiso 1 1 calc R . .
H26B H 0.0686 0.1200 0.1101 0.060 Uiso 1 1 calc R . .
H26C H 0.1041 0.1933 0.0662 0.060 Uiso 1 1 calc R . .
C27 C 0.35243(14) 0.20019(11) 0.13728(17) 0.0452(5) Uani 1 1 d . A .
C28 C 0.2964(2) 0.13683(16) 0.0679(2) 0.0792(10) Uani 1 1 d . . .
H28A H 0.2693 0.1586 0.0036 0.119 Uiso 1 1 calc R . .
H28B H 0.2423 0.1174 0.0842 0.119 Uiso 1 1 calc R . .
H28C H 0.3414 0.0935 0.0709 0.119 Uiso 1 1 calc R . .
C29 C 0.43109(19) 0.23372(19) 0.1071(2) 0.0744(8) Uani 1 1 d . . .
H29A H 0.4004 0.2513 0.0411 0.112 Uiso 1 1 calc R . .
H29B H 0.4804 0.1932 0.1129 0.112 Uiso 1 1 calc R . .
H29C H 0.4633 0.2784 0.1479 0.112 Uiso 1 1 calc R . .
C30 C 0.39023(15) 0.17466(12) 0.2429(2) 0.0519(6) Uani 1 1 d . . .
B1 B 0.27220(13) 0.27181(10) 0.21587(14) 0.0286(4) Uani 1 1 d D . .
O2 O 0.3191(3) 0.2117(2) 0.2796(3) 0.0411(7) Uani 0.544(3) 1 d PD A 1
C31 C 0.3940(4) 0.0891(3) 0.2691(6) 0.0796(14) Uani 0.544(3) 1 d PD A 1
H31A H 0.4419 0.0619 0.2499 0.119 Uiso 0.544(3) 1 calc PR A 1
H31B H 0.3284 0.0656 0.2366 0.119 Uiso 0.544(3) 1 calc PR A 1
H31C H 0.4140 0.0842 0.3377 0.119 Uiso 0.544(3) 1 calc PR A 1
C32 C 0.4929(3) 0.2118(3) 0.3126(4) 0.0675(11) Uani 0.544(3) 1 d P A 1
H32A H 0.4903 0.2690 0.3054 0.101 Uiso 0.544(3) 1 calc PR A 1
H32B H 0.5467 0.1909 0.2968 0.101 Uiso 0.544(3) 1 calc PR A 1
H32C H 0.5047 0.1982 0.3782 0.101 Uiso 0.544(3) 1 calc PR A 1
O2D O 0.3530(3) 0.2322(3) 0.2836(4) 0.0411(7) Uani 0.456(3) 1 d PD A 2
C32D C 0.5004(4) 0.1692(4) 0.2864(5) 0.0675(11) Uani 0.456(3) 1 d PD A 2
H32D H 0.5290 0.2189 0.2772 0.101 Uiso 0.456(3) 1 calc PR A 2
H32E H 0.5222 0.1265 0.2563 0.101 Uiso 0.456(3) 1 calc PR A 2
H32F H 0.5222 0.1585 0.3544 0.101 Uiso 0.456(3) 1 calc PR A 2
C31D C 0.3427(5) 0.0937(4) 0.2494(7) 0.0796(14) Uani 0.456(3) 1 d P A 2
H31D H 0.2705 0.0978 0.2189 0.119 Uiso 0.456(3) 1 calc PR A 2
H31E H 0.3620 0.0792 0.3161 0.119 Uiso 0.456(3) 1 calc PR A 2
H31F H 0.3657 0.0534 0.2172 0.119 Uiso 0.456(3) 1 calc PR A 2
C1S C -0.3380(13) 0.450(2) 0.0670(17) 0.112(3) Uani 0.50 1 d PDU B -1
H1S1 H -0.3503 0.4416 0.1246 0.167 Uiso 0.50 1 calc PR B -1
H1S2 H -0.2687 0.4650 0.0843 0.167 Uiso 0.50 1 calc PR B -1
H1S3 H -0.3522 0.4019 0.0294 0.167 Uiso 0.50 1 calc PR B -1
C2S C -0.4057(5) 0.5168(6) 0.0082(5) 0.107(3) Uani 0.50 1 d PDU B -1
H2S1 H -0.3840 0.5680 0.0403 0.128 Uiso 0.50 1 calc PR B -1
H2S2 H -0.4032 0.5197 -0.0553 0.128 Uiso 0.50 1 calc PR B -1
C3S C -0.5721(5) 0.5695(4) -0.0511(4) 0.0693(15) Uani 0.50 1 d PDU B -1
H3S1 H -0.5451 0.6195 -0.0184 0.083 Uiso 0.50 1 calc PR B -1
H3S2 H -0.5777 0.5739 -0.1174 0.083 Uiso 0.50 1 calc PR B -1
C4S C -0.6732(12) 0.555(2) -0.0502(17) 0.112(3) Uani 0.50 1 d PDU B -1
H4S1 H -0.6965 0.5027 -0.0762 0.167 Uiso 0.50 1 calc PR B -1
H4S2 H -0.7195 0.5948 -0.0888 0.167 Uiso 0.50 1 calc PR B -1
H4S3 H -0.6690 0.5578 0.0151 0.167 Uiso 0.50 1 calc PR B -1
O1S O -0.5000 0.5000 0.0000 0.1043(12) Uani 1 2 d SDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 B1 167.93(7) . .
N1 Co1 P1 85.69(4) . .
B1 Co1 P1 95.74(5) . .
N1 Co1 P2 86.28(4) . .
B1 Co1 P2 93.67(5) . .
P1 Co1 P2 169.035(19) . .
C7 P1 C4 102.09(8) . .
C7 P1 C1 108.02(8) . .
C4 P1 C1 106.45(11) . .
C7 P1 Co1 100.94(5) . .
C4 P1 Co1 126.48(7) . .
C1 P1 Co1 111.13(7) . .
C20 P2 C21 107.80(8) . .
C20 P2 C24 102.86(8) . .
C21 P2 C24 105.72(8) . .
C20 P2 Co1 100.69(5) . .
C21 P2 Co1 118.43(6) . .
C24 P2 Co1 119.52(6) . .
B1 O1 C27 111.83(16) . .
C14 N1 C13 121.30(13) . .
C14 N1 Co1 119.61(10) . .
C13 N1 Co1 119.02(10) . .
C3 C1 C2 109.9(2) . .
C3 C1 P1 109.70(14) . .
C2 C1 P1 114.03(15) . .
C3 C1 H1 107.7 . .
C2 C1 H1 107.7 . .
P1 C1 H1 107.7 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C6 C4 C5 112.5(2) . .
C6 C4 P1 108.95(14) . .
C5 C4 P1 111.55(19) . .
C6 C4 H4 107.9 . .
C5 C4 H4 107.9 . .
P1 C4 H4 107.9 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C13 121.00(14) . .
C8 C7 P1 124.96(12) . .
C13 C7 P1 113.55(11) . .
C9 C8 C7 122.03(15) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C11 116.90(14) . .
C8 C9 C10 121.42(16) . .
C11 C9 C10 121.67(15) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C9 122.21(15) . .
C12 C11 H11 118.9 . .
C9 C11 H11 118.9 . .
C11 C12 C13 121.13(15) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
N1 C13 C12 126.08(14) . .
N1 C13 C7 117.43(13) . .
C12 C13 C7 116.30(14) . .
N1 C14 C15 125.87(14) . .
N1 C14 C20 117.77(13) . .
C15 C14 C20 116.12(14) . .
C16 C15 C14 121.42(15) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 122.44(15) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C19 C17 C16 116.65(15) . .
C19 C17 C18 121.45(16) . .
C16 C17 C18 121.87(16) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 C20 122.26(15) . .
C17 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C19 C20 C14 120.96(14) . .
C19 C20 P2 124.69(12) . .
C14 C20 P2 113.85(11) . .
C22 C21 C23 110.70(16) . .
C22 C21 P2 108.77(12) . .
C23 C21 P2 115.31(13) . .
C22 C21 H21 107.2 . .
C23 C21 H21 107.2 . .
P2 C21 H21 107.2 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 110.54(16) . .
C25 C24 P2 110.20(12) . .
C26 C24 P2 112.10(13) . .
C25 C24 H24 108.0 . .
C26 C24 H24 108.0 . .
P2 C24 H24 108.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1 C27 C28 107.71(17) . .
O1 C27 C29 108.2(2) . .
C28 C27 C29 108.9(2) . .
O1 C27 C30 102.68(16) . .
C28 C27 C30 114.1(2) . .
C29 C27 C30 114.80(19) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2D C30 C32D 113.2(3) . .
O2D C30 O2 23.08(17) . .
C32D C30 O2 130.5(4) . .
O2D C30 C31 122.9(4) . .
C32D C30 C31 84.3(3) . .
O2 C30 C31 105.3(3) . .
O2D C30 C27 103.3(3) . .
C32D C30 C27 111.5(3) . .
O2 C30 C27 104.8(2) . .
C31 C30 C27 120.6(4) . .
O2D C30 C31D 109.2(4) . .
C32D C30 C31D 110.4(4) . .
O2 C30 C31D 87.3(4) . .
C31 C30 C31D 26.2(2) . .
C27 C30 C31D 109.0(4) . .
O2D C30 C32 81.7(3) . .
C32D C30 C32 31.9(3) . .
O2 C30 C32 101.3(3) . .
C31 C30 C32 106.1(3) . .
C27 C30 C32 116.4(3) . .
C31D C30 C32 129.3(4) . .
O1 B1 O2 111.4(2) . .
O1 B1 O2D 105.2(3) . .
O2 B1 O2D 24.31(16) . .
O1 B1 Co1 130.22(14) . .
O2 B1 Co1 117.6(2) . .
O2D B1 Co1 123.1(3) . .
B1 O2 C30 105.7(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
C30 O2D B1 112.0(4) . .
C30 C32D H32D 109.5 . .
C30 C32D H32E 109.5 . .
H32D C32D H32E 109.5 . .
C30 C32D H32F 109.5 . .
H32D C32D H32F 109.5 . .
H32E C32D H32F 109.5 . .
C30 C31D H31D 109.5 . .
C30 C31D H31E 109.5 . .
H31D C31D H31E 109.5 . .
C30 C31D H31F 109.5 . .
H31D C31D H31F 109.5 . .
H31E C31D H31F 109.5 . .
O1S C2S C1S 107.2(12) . .
O1S C2S H2S1 110.3 . .
C1S C2S H2S1 110.3 . .
O1S C2S H2S2 110.3 . .
C1S C2S H2S2 110.3 . .
H2S1 C2S H2S2 108.5 . .
C4S C3S O1S 110.1(12) . .
C4S C3S H3S1 109.6 . .
O1S C3S H3S1 109.6 . .
C4S C3S H3S2 109.6 . .
O1S C3S H3S2 109.6 . .
H3S1 C3S H3S2 108.2 . .
C2S O1S C2S 180.0(9) 3_465 .
C2S O1S C3S 110.3(4) 3_465 3_465
C2S O1S C3S 69.7(4) . 3_465
C2S O1S C3S 69.7(4) 3_465 .
C2S O1S C3S 110.3(4) . .
C3S O1S C3S 180.000(1) 3_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9698(13) .
Co1 B1 1.9880(18) .
Co1 P1 2.1775(4) .
Co1 P2 2.1802(4) .
P1 C7 1.8132(16) .
P1 C4 1.846(2) .
P1 C1 1.848(2) .
P2 C20 1.8193(16) .
P2 C21 1.8461(17) .
P2 C24 1.8480(17) .
O1 B1 1.368(2) .
O1 C27 1.450(2) .
N1 C14 1.3964(19) .
N1 C13 1.3985(19) .
C1 C3 1.513(3) .
C1 C2 1.533(3) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.518(4) .
C4 C5 1.536(3) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.397(2) .
C7 C13 1.414(2) .
C8 C9 1.386(2) .
C8 H8 0.9500 .
C9 C11 1.395(2) .
C9 C10 1.513(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.387(2) .
C11 H11 0.9500 .
C12 C13 1.412(2) .
C12 H12 0.9500 .
C14 C15 1.414(2) .
C14 C20 1.419(2) .
C15 C16 1.381(2) .
C15 H15 0.9500 .
C16 C17 1.395(2) .
C16 H16 0.9500 .
C17 C19 1.390(2) .
C17 C18 1.511(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.395(2) .
C19 H19 0.9500 .
C21 C22 1.524(3) .
C21 C23 1.531(2) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.525(3) .
C24 C26 1.528(2) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.513(3) .
C27 C29 1.515(3) .
C27 C30 1.554(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O2D 1.385(6) .
C30 C32D 1.493(5) .
C30 O2 1.506(5) .
C30 C31 1.506(6) .
C30 C31D 1.567(7) .
C30 C32 1.599(5) .
B1 O2 1.396(4) .
B1 O2D 1.407(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32D H32D 0.9800 .
C32D H32E 0.9800 .
C32D H32F 0.9800 .
C31D H31D 0.9800 .
C31D H31E 0.9800 .
C31D H31F 0.9800 .
C1S C2S 1.54(2) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S O1S 1.372(7) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.51(2) .
C3S O1S 1.577(5) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
O1S C2S 1.372(7) 3_465
O1S C3S 1.577(5) 3_465
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_site_symmetry_4
N1 Co1 P1 C7 10.05(6) .
B1 Co1 P1 C7 -157.92(8) .
P2 Co1 P1 C7 53.09(12) .
N1 Co1 P1 C4 124.14(10) .
B1 Co1 P1 C4 -43.83(11) .
P2 Co1 P1 C4 167.17(12) .
N1 Co1 P1 C1 -104.31(9) .
B1 Co1 P1 C1 87.72(10) .
P2 Co1 P1 C1 -61.27(13) .
N1 Co1 P2 C20 7.95(7) .
B1 Co1 P2 C20 175.85(8) .
P1 Co1 P2 C20 -35.05(12) .
N1 Co1 P2 C21 -109.18(7) .
B1 Co1 P2 C21 58.73(9) .
P1 Co1 P2 C21 -152.17(11) .
N1 Co1 P2 C24 119.49(8) .
B1 Co1 P2 C24 -72.61(9) .
P1 Co1 P2 C24 76.49(12) .
B1 Co1 N1 C14 -103.6(3) .
P1 Co1 N1 C14 159.09(11) .
P2 Co1 N1 C14 -13.43(11) .
B1 Co1 N1 C13 79.3(3) .
P1 Co1 N1 C13 -18.04(11) .
P2 Co1 N1 C13 169.44(11) .
C7 P1 C1 C3 -79.32(16) .
C4 P1 C1 C3 171.67(15) .
Co1 P1 C1 C3 30.53(16) .
C7 P1 C1 C2 44.4(2) .
C4 P1 C1 C2 -64.6(2) .
Co1 P1 C1 C2 154.2(2) .
C7 P1 C4 C6 67.70(15) .
C1 P1 C4 C6 -179.15(14) .
Co1 P1 C4 C6 -45.85(17) .
C7 P1 C4 C5 -167.56(18) .
C1 P1 C4 C5 -54.4(2) .
Co1 P1 C4 C5 78.9(2) .
C4 P1 C7 C8 37.42(16) .
C1 P1 C7 C8 -74.56(16) .
Co1 P1 C7 C8 168.76(13) .
C4 P1 C7 C13 -134.56(13) .
C1 P1 C7 C13 113.46(13) .
Co1 P1 C7 C13 -3.22(12) .
C13 C7 C8 C9 2.4(2) .
P1 C7 C8 C9 -169.06(13) .
C7 C8 C9 C11 3.3(2) .
C7 C8 C9 C10 -177.34(15) .
C8 C9 C11 C12 -4.3(2) .
C10 C9 C11 C12 176.37(15) .
C9 C11 C12 C13 -0.4(2) .
C14 N1 C13 C12 28.9(2) .
Co1 N1 C13 C12 -154.03(12) .
C14 N1 C13 C7 -156.43(14) .
Co1 N1 C13 C7 20.64(18) .
C11 C12 C13 N1 -179.35(14) .
C11 C12 C13 C7 5.9(2) .
C8 C7 C13 N1 177.94(14) .
P1 C7 C13 N1 -9.73(18) .
C8 C7 C13 C12 -6.9(2) .
P1 C7 C13 C12 165.48(11) .
C13 N1 C14 C15 17.5(2) .
Co1 N1 C14 C15 -159.52(12) .
C13 N1 C14 C20 -168.34(14) .
Co1 N1 C14 C20 14.60(18) .
N1 C14 C15 C16 177.49(15) .
C20 C14 C15 C16 3.3(2) .
C14 C15 C16 C17 0.0(3) .
C15 C16 C17 C19 -3.1(3) .
C15 C16 C17 C18 178.94(17) .
C16 C17 C19 C20 2.8(3) .
C18 C17 C19 C20 -179.25(17) .
C17 C19 C20 C14 0.6(3) .
C17 C19 C20 P2 -170.76(14) .
N1 C14 C20 C19 -178.27(14) .
C15 C14 C20 C19 -3.6(2) .
N1 C14 C20 P2 -6.04(18) .
C15 C14 C20 P2 168.65(11) .
C21 P2 C20 C19 -66.79(16) .
C24 P2 C20 C19 44.62(16) .
Co1 P2 C20 C19 168.49(14) .
C21 P2 C20 C14 121.31(12) .
C24 P2 C20 C14 -127.28(12) .
Co1 P2 C20 C14 -3.40(12) .
C20 P2 C21 C22 -73.24(14) .
C24 P2 C21 C22 177.30(13) .
Co1 P2 C21 C22 40.04(15) .
C20 P2 C21 C23 51.76(15) .
C24 P2 C21 C23 -57.70(15) .
Co1 P2 C21 C23 165.05(11) .
C20 P2 C24 C25 63.27(15) .
C21 P2 C24 C25 176.22(14) .
Co1 P2 C24 C25 -47.08(15) .
C20 P2 C24 C26 -173.16(12) .
C21 P2 C24 C26 -60.21(14) .
Co1 P2 C24 C26 76.48(13) .
B1 O1 C27 C28 117.0(2) .
B1 O1 C27 C29 -125.5(2) .
B1 O1 C27 C30 -3.7(2) .
O1 C27 C30 O2D -10.1(3) .
C28 C27 C30 O2D -126.3(3) .
C29 C27 C30 O2D 107.0(3) .
O1 C27 C30 C32D -131.9(3) .
C28 C27 C30 C32D 111.9(3) .
C29 C27 C30 C32D -14.8(3) .
O1 C27 C30 O2 13.7(2) .
C28 C27 C30 O2 -102.6(2) .
C29 C27 C30 O2 130.8(2) .
O1 C27 C30 C31 131.9(3) .
C28 C27 C30 C31 15.7(4) .
C29 C27 C30 C31 -111.0(3) .
O1 C27 C30 C31D 105.9(3) .
C28 C27 C30 C31D -10.3(4) .
C29 C27 C30 C31D -136.9(4) .
O1 C27 C30 C32 -97.3(3) .
C28 C27 C30 C32 146.5(3) .
C29 C27 C30 C32 19.9(3) .
C27 O1 B1 O2 -8.9(3) .
C27 O1 B1 O2D 15.9(3) .
C27 O1 B1 Co1 -177.94(13) .
N1 Co1 B1 O1 -171.6(2) .
P1 Co1 B1 O1 -75.33(17) .
P2 Co1 B1 O1 99.04(17) .
N1 Co1 B1 O2 20.0(4) .
P1 Co1 B1 O2 116.2(2) .
P2 Co1 B1 O2 -69.4(2) .
N1 Co1 B1 O2D -7.6(5) .
P1 Co1 B1 O2D 88.7(2) .
P2 Co1 B1 O2D -96.9(2) .
O1 B1 O2 C30 17.7(3) .
O2D B1 O2 C30 -61.9(9) .
Co1 B1 O2 C30 -171.71(17) .
O2D C30 O2 B1 70.2(8) .
C32D C30 O2 B1 117.2(5) .
C31 C30 O2 B1 -147.2(4) .
C27 C30 O2 B1 -19.0(3) .
C31D C30 O2 B1 -128.0(4) .
C32 C30 O2 B1 102.4(3) .
C32D C30 O2D B1 141.5(4) .
O2 C30 O2D B1 -75.8(8) .
C31 C30 O2D B1 -120.0(4) .
C27 C30 O2D B1 20.8(4) .
C31D C30 O2D B1 -95.1(5) .
C32 C30 O2D B1 136.1(4) .
O1 B1 O2D C30 -23.7(4) .
O2 B1 O2D C30 84.7(9) .
Co1 B1 O2D C30 168.9(2) .
C1S C2S O1S C2S -54(100) 3_465
C1S C2S O1S C3S -5.3(13) 3_465
C1S C2S O1S C3S 174.7(13) .
C4S C3S O1S C2S 6.3(13) 3_465
C4S C3S O1S C2S -173.7(13) .
C4S C3S O1S C3S -163(100) 3_465
