#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124591.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_4124591
loop_
_publ_author_name
'Blake, Matthew P.'
'Kaltsoyannis, Nikolas'
'Mountford, Philip'
_publ_section_title
;
 Probing the Limits of Alkaline Earth-Transition Metal Bonding: An
 Experimental and Computational Study.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12352
_journal_page_last               12368
_journal_paper_doi               10.1021/jacs.5b07866
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C66 H114 Ba1 Co2 O12 P2, 2(C4 H8 O1)'
_chemical_formula_sum            'C74 H130 Ba Co2 O14 P2'
_chemical_formula_weight         1560.99
_chemical_name_systematic
;
Ba{Co(CO)3(PCy3)}2(THF)6
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.970(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2586(3)
_cell_length_b                   18.8474(5)
_cell_length_c                   37.3780(8)
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     7926.7(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            20088
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         76.752
_diffrn_reflns_theta_min         4.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0574
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0006576
_refine_ls_shift/su_mean         0.0000157
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 33.9 19.1 22.5 22.5 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0646
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0608
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                6517
_reflns_number_total             8187
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.84
_oxford_diffrn_Wilson_scale      0.15
_oxford_refine_ls_r_factor_ref   0.0524
_oxford_refine_ls_scale          1.853(5)
_oxford_reflns_number_all        7556
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5b07866_si_002.cif
_cod_data_source_block           compound_23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C74 H130 Ba1 Co2 O14 P2'
_cod_database_code               4124591
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
Ba1 Ba 0.5000 0.300605(18) 0.2500 0.0357 1.0000 Uani S TU
Co1 Co 0.34255(6) 0.48283(3) 0.349814(16) 0.0364 1.0000 Uani . .
P1 P 0.41390(8) 0.47985(5) 0.40539(2) 0.0305 1.0000 Uani . .
O1 O 0.4659(4) 0.3724(2) 0.31204(10) 0.0704 1.0000 Uani . .
O2 O 0.3916(5) 0.6235(2) 0.32314(14) 0.0864 1.0000 Uani . .
O3 O 0.0927(4) 0.4456(4) 0.34679(19) 0.1199 1.0000 Uani . .
O4 O 0.3130(4) 0.3892(2) 0.23442(12) 0.0785 1.0000 Uani D U
O5 O 0.3005(3) 0.2334(2) 0.27763(10) 0.0615 1.0000 Uani D U
O6 O 0.4136(3) 0.20989(18) 0.19926(9) 0.0541 1.0000 Uani D U
O7 O 0.8108(6) 0.3079(4) 0.40687(19) 0.1219 1.0000 Uani D U
C1 C 0.4181(5) 0.4185(2) 0.32766(11) 0.0481 1.0000 Uani . .
C2 C 0.3712(4) 0.5687(3) 0.33468(12) 0.0481 1.0000 Uani . .
C3 C 0.1920(5) 0.4617(3) 0.34896(15) 0.0615 1.0000 Uani . .
C4 C 0.3292(3) 0.5267(2) 0.44018(10) 0.0340 1.0000 Uani . .
C5 C 0.2022(4) 0.4982(2) 0.44157(12) 0.0407 1.0000 Uani . .
C6 C 0.1305(4) 0.5369(3) 0.46989(12) 0.0469 1.0000 Uani . .
C7 C 0.1285(4) 0.6163(3) 0.46338(13) 0.0504 1.0000 Uani . .
C8 C 0.2553(4) 0.6454(3) 0.46182(15) 0.0534 1.0000 Uani . .
C9 C 0.3272(4) 0.6072(2) 0.43398(12) 0.0430 1.0000 Uani . .
C10 C 0.5625(4) 0.5239(2) 0.40981(10) 0.0346 1.0000 Uani . .
C11 C 0.6202(4) 0.5305(2) 0.44727(11) 0.0390 1.0000 Uani . .
C12 C 0.7305(4) 0.5786(2) 0.44635(13) 0.0464 1.0000 Uani . .
C13 C 0.8179(4) 0.5518(3) 0.42117(15) 0.0558 1.0000 Uani . .
C14 C 0.7629(4) 0.5411(4) 0.38336(15) 0.0632 1.0000 Uani . .
C15 C 0.6519(4) 0.4931(3) 0.38416(13) 0.0533 1.0000 Uani . .
C16 C 0.4395(3) 0.38866(19) 0.42475(10) 0.0349 1.0000 Uani . .
C17 C 0.3479(5) 0.3353(2) 0.40925(12) 0.0475 1.0000 Uani . .
C18 C 0.3734(5) 0.2597(2) 0.42257(14) 0.0554 1.0000 Uani . .
C19 C 0.3758(4) 0.2558(2) 0.46285(13) 0.0483 1.0000 Uani . .
C20 C 0.4689(5) 0.3070(2) 0.47860(13) 0.0487 1.0000 Uani . .
C21 C 0.4454(4) 0.3831(2) 0.46564(11) 0.0404 1.0000 Uani . .
C22 C 0.1879(6) 0.3812(7) 0.2398(5) 0.0967 0.5000 Uani D U
C23 C 0.1440(15) 0.4570(8) 0.2382(6) 0.1028 0.5000 Uani D U
C24 C 0.2373(13) 0.5016(10) 0.2207(5) 0.1012 0.5000 Uani D U
C25 C 0.3477(12) 0.4630(4) 0.2341(5) 0.0918 0.5000 Uani D U
C26 C 0.2757(11) 0.2283(9) 0.31508(18) 0.0774 0.5000 Uani D U
C27 C 0.1532(11) 0.2590(10) 0.3189(4) 0.0904 0.5000 Uani D U
C28 C 0.1009(11) 0.2413(10) 0.2822(3) 0.0888 0.5000 Uani D U
C29 C 0.1940(7) 0.2102(8) 0.2587(3) 0.0754 0.5000 Uani D U
C30 C 0.4274(11) 0.1352(3) 0.2066(3) 0.0673 0.5000 Uani D U
C31 C 0.4992(12) 0.1039(7) 0.1772(3) 0.0712 0.5000 Uani D U
C32 C 0.450(2) 0.1474(7) 0.1462(3) 0.0684 0.5000 Uani D U
C33 C 0.3986(12) 0.2151(6) 0.16094(15) 0.0637 0.5000 Uani D U
C34 C 0.9060(6) 0.2900(6) 0.3837(2) 0.1156 1.0000 Uani D U
C35 C 1.0173(7) 0.2874(6) 0.4071(2) 0.1128 1.0000 Uani D U
C36 C 0.9852(7) 0.3403(6) 0.4356(3) 0.1147 1.0000 Uani D U
C37 C 0.8536(7) 0.3365(7) 0.4405(2) 0.1164 1.0000 Uani D U
C221 C 0.2368(12) 0.3734(8) 0.2035(3) 0.0926 0.5000 Uani D U
C231 C 0.1312(13) 0.4219(8) 0.2057(5) 0.0978 0.5000 Uani D U
C241 C 0.1766(13) 0.4846(8) 0.2272(5) 0.0941 0.5000 Uani D U
C251 C 0.3010(12) 0.4645(4) 0.2397(5) 0.0863 0.5000 Uani D U
C261 C 0.2455(9) 0.2595(7) 0.3094(3) 0.0646 0.5000 Uani D U
C271 C 0.1290(9) 0.2201(6) 0.3118(3) 0.0682 0.5000 Uani D U
C281 C 0.1452(10) 0.1551(6) 0.2890(3) 0.0683 0.5000 Uani D U
C291 C 0.2339(10) 0.1759(6) 0.2616(3) 0.0646 0.5000 Uani D U
C301 C 0.4482(10) 0.1418(4) 0.1862(2) 0.0522 0.5000 Uani D U
C311 C 0.4330(19) 0.1415(7) 0.1459(3) 0.0594 0.5000 Uani D U
C321 C 0.3832(11) 0.2141(5) 0.1373(2) 0.0626 0.5000 Uani D U
C331 C 0.3352(9) 0.2402(6) 0.17210(19) 0.0572 0.5000 Uani D U
H41 H 0.3695 0.5182 0.4635 0.0429 1.0000 Uiso R .
H51 H 0.2048 0.4481 0.4469 0.0508 1.0000 Uiso R .
H52 H 0.1630 0.5051 0.4182 0.0508 1.0000 Uiso R .
H61 H 0.1664 0.5279 0.4938 0.0591 1.0000 Uiso R .
H62 H 0.0491 0.5189 0.4692 0.0590 1.0000 Uiso R .
H71 H 0.0887 0.6393 0.4830 0.0623 1.0000 Uiso R .
H72 H 0.0861 0.6262 0.4408 0.0621 1.0000 Uiso R .
H81 H 0.2941 0.6405 0.4856 0.0659 1.0000 Uiso R .
H82 H 0.2497 0.6950 0.4555 0.0661 1.0000 Uiso R .
H91 H 0.4080 0.6248 0.4348 0.0530 1.0000 Uiso R .
H92 H 0.2918 0.6168 0.4102 0.0530 1.0000 Uiso R .
H101 H 0.5469 0.5730 0.4016 0.0439 1.0000 Uiso R .
H111 H 0.5644 0.5495 0.4640 0.0498 1.0000 Uiso R .
H112 H 0.6454 0.4840 0.4553 0.0502 1.0000 Uiso R .
H121 H 0.7669 0.5806 0.4705 0.0591 1.0000 Uiso R .
H122 H 0.7066 0.6261 0.4389 0.0589 1.0000 Uiso R .
H131 H 0.8838 0.5847 0.4202 0.0701 1.0000 Uiso R .
H132 H 0.8464 0.5061 0.4301 0.0698 1.0000 Uiso R .
H141 H 0.7411 0.5870 0.3736 0.0779 1.0000 Uiso R .
H142 H 0.8200 0.5196 0.3681 0.0780 1.0000 Uiso R .
H151 H 0.6740 0.4456 0.3924 0.0659 1.0000 Uiso R .
H152 H 0.6159 0.4899 0.3603 0.0660 1.0000 Uiso R .
H161 H 0.5173 0.3727 0.4162 0.0437 1.0000 Uiso R .
H171 H 0.2685 0.3504 0.4168 0.0597 1.0000 Uiso R .
H172 H 0.3500 0.3360 0.3833 0.0599 1.0000 Uiso R .
H181 H 0.4499 0.2443 0.4141 0.0679 1.0000 Uiso R .
H182 H 0.3115 0.2279 0.4132 0.0680 1.0000 Uiso R .
H191 H 0.2989 0.2711 0.4712 0.0610 1.0000 Uiso R .
H192 H 0.3921 0.2077 0.4710 0.0609 1.0000 Uiso R .
H201 H 0.4695 0.3058 0.5048 0.0621 1.0000 Uiso R .
H202 H 0.5469 0.2916 0.4707 0.0621 1.0000 Uiso R .
H211 H 0.5075 0.4140 0.4753 0.0499 1.0000 Uiso R .
H212 H 0.3690 0.3984 0.4745 0.0501 1.0000 Uiso R .
H221 H 0.1726 0.3584 0.2627 0.1121 0.5000 Uiso R .
H222 H 0.1525 0.3541 0.2202 0.1121 0.5000 Uiso R .
H231 H 0.1366 0.4736 0.2628 0.1211 0.5000 Uiso R .
H232 H 0.0672 0.4592 0.2254 0.1210 0.5000 Uiso R .
H241 H 0.2349 0.5509 0.2286 0.1211 0.5000 Uiso R .
H242 H 0.2268 0.4989 0.1947 0.1211 0.5000 Uiso R .
H251 H 0.3747 0.4807 0.2575 0.1090 0.5000 Uiso R .
H252 H 0.4107 0.4696 0.2173 0.1090 0.5000 Uiso R .
H261 H 0.3296 0.2602 0.3279 0.0922 0.5000 Uiso R .
H262 H 0.2873 0.1802 0.3239 0.0922 0.5000 Uiso R .
H271 H 0.1486 0.3090 0.3255 0.1062 0.5000 Uiso R .
H272 H 0.1137 0.2297 0.3366 0.1062 0.5000 Uiso R .
H281 H 0.0709 0.2859 0.2726 0.1051 0.5000 Uiso R .
H282 H 0.0377 0.2061 0.2831 0.1052 0.5000 Uiso R .
H291 H 0.1900 0.1592 0.2567 0.0901 0.5000 Uiso R .
H292 H 0.1881 0.2316 0.2351 0.0900 0.5000 Uiso R .
H301 H 0.4676 0.1276 0.2300 0.0791 0.5000 Uiso R .
H302 H 0.3496 0.1120 0.2059 0.0790 0.5000 Uiso R .
H311 H 0.5833 0.1143 0.1822 0.0862 0.5000 Uiso R .
H312 H 0.4883 0.0528 0.1740 0.0861 0.5000 Uiso R .
H321 H 0.5136 0.1588 0.1304 0.0821 0.5000 Uiso R .
H322 H 0.3881 0.1207 0.1334 0.0822 0.5000 Uiso R .
H331 H 0.4390 0.2571 0.1522 0.0769 0.5000 Uiso R .
H332 H 0.3148 0.2176 0.1540 0.0771 0.5000 Uiso R .
H341 H 0.9172 0.3283 0.3669 0.1543 1.0000 Uiso R .
H342 H 0.8911 0.2454 0.3714 0.1540 1.0000 Uiso R .
H351 H 1.0873 0.3008 0.3943 0.1501 1.0000 Uiso R .
H352 H 1.0290 0.2406 0.4174 0.1502 1.0000 Uiso R .
H361 H 1.0261 0.3292 0.4580 0.1512 1.0000 Uiso R .
H362 H 1.0044 0.3873 0.4276 0.1513 1.0000 Uiso R .
H371 H 0.8355 0.3047 0.4602 0.1565 1.0000 Uiso R .
H372 H 0.8209 0.3837 0.4450 0.1565 1.0000 Uiso R .
H2211 H 0.2809 0.3841 0.1821 0.1090 0.5000 Uiso R .
H2212 H 0.2107 0.3242 0.2033 0.1090 0.5000 Uiso R .
H2311 H 0.0648 0.3979 0.2165 0.1129 0.5000 Uiso R .
H2312 H 0.1088 0.4378 0.1819 0.1131 0.5000 Uiso R .
H2411 H 0.1222 0.4928 0.2466 0.1122 0.5000 Uiso R .
H2412 H 0.1814 0.5281 0.2130 0.1120 0.5000 Uiso R .
H2511 H 0.3025 0.4706 0.2657 0.1042 0.5000 Uiso R .
H2512 H 0.3636 0.4935 0.2294 0.1038 0.5000 Uiso R .
H2611 H 0.2950 0.2524 0.3308 0.0793 0.5000 Uiso R .
H2612 H 0.2291 0.3098 0.3062 0.0787 0.5000 Uiso R .
H2711 H 0.1156 0.2063 0.3365 0.0832 0.5000 Uiso R .
H2712 H 0.0624 0.2486 0.3028 0.0829 0.5000 Uiso R .
H2811 H 0.1776 0.1170 0.3035 0.0831 0.5000 Uiso R .
H2812 H 0.0706 0.1409 0.2776 0.0830 0.5000 Uiso R .
H2911 H 0.2868 0.1368 0.2564 0.0771 0.5000 Uiso R .
H2912 H 0.1939 0.1917 0.2395 0.0769 0.5000 Uiso R .
H3011 H 0.5310 0.1342 0.1935 0.0648 0.5000 Uiso R .
H3012 H 0.3996 0.1045 0.1964 0.0650 0.5000 Uiso R .
H3111 H 0.5079 0.1338 0.1347 0.0711 0.5000 Uiso R .
H3112 H 0.3762 0.1050 0.1384 0.0711 0.5000 Uiso R .
H3211 H 0.4441 0.2458 0.1290 0.0761 0.5000 Uiso R .
H3212 H 0.3198 0.2102 0.1192 0.0759 0.5000 Uiso R .
H3311 H 0.3377 0.2916 0.1729 0.0710 0.5000 Uiso R .
H3312 H 0.2539 0.2243 0.1750 0.0711 0.5000 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
Ba -1.0456 8.4617 20.3361 3.2160 19.2970 0.2756 10.8880 20.2073 2.6959 167.2020
2.7731 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 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'
P 0.2955 0.4335 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'
O 0.0492 0.0322 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'
C 0.0181 0.0091 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 6_655 Ba1 O4 6_655 74.56(14) yes
O5 6_655 Ba1 O1 6_655 76.87(13) yes
O4 6_655 Ba1 O1 6_655 75.40(13) yes
O5 6_655 Ba1 O6 6_655 72.55(11) yes
O4 6_655 Ba1 O6 6_655 88.91(12) yes
O1 6_655 Ba1 O6 6_655 148.42(14) yes
O5 6_655 Ba1 O1 . 132.50(12) yes
O4 6_655 Ba1 O1 . 69.22(15) yes
O1 6_655 Ba1 O1 . 120.42(19) yes
O6 6_655 Ba1 O1 . 77.01(12) yes
O5 6_655 Ba1 O4 . 144.83(12) yes
O4 6_655 Ba1 O4 . 104.7(2) yes
O1 6_655 Ba1 O4 . 69.22(15) yes
O6 6_655 Ba1 O4 . 142.18(13) yes
O1 . Ba1 O4 . 75.40(13) yes
O5 6_655 Ba1 O5 . 126.35(17) yes
O4 6_655 Ba1 O5 . 144.83(12) yes
O1 6_655 Ba1 O5 . 132.50(12) yes
O6 6_655 Ba1 O5 . 74.36(12) yes
O1 . Ba1 O5 . 76.87(13) yes
O5 6_655 Ba1 O6 . 74.36(12) yes
O4 6_655 Ba1 O6 . 142.18(13) yes
O1 6_655 Ba1 O6 . 77.01(12) yes
O6 6_655 Ba1 O6 . 101.74(14) yes
O1 . Ba1 O6 . 148.42(14) yes
O4 . Ba1 O5 . 74.56(14) yes
O4 . Ba1 O6 . 88.91(12) yes
O5 . Ba1 O6 . 72.55(11) yes
P1 . Co1 C1 . 105.50(14) yes
P1 . Co1 C2 . 105.28(14) yes
C1 . Co1 C2 . 113.5(2) yes
P1 . Co1 C3 . 109.57(19) yes
C1 . Co1 C3 . 109.2(3) yes
C2 . Co1 C3 . 113.3(3) yes
Co1 . P1 C4 . 117.89(12) yes
Co1 . P1 C10 . 111.61(12) yes
C4 . P1 C10 . 101.89(17) yes
Co1 . P1 C16 . 115.59(12) yes
C4 . P1 C16 . 103.88(17) yes
C10 . P1 C16 . 104.27(17) yes
Ba1 . O1 C1 . 149.6(3) yes
Ba1 . O4 C22 . 131.0(6) yes
Ba1 . O4 C25 . 112.5(6) yes
C22 . O4 C25 . 111.7(8) yes
Ba1 . O4 C221 . 118.3(5) yes
C22 . O4 C221 . 62.2(10) yes
C25 . O4 C221 . 110.2(10) yes
Ba1 . O4 C251 . 130.4(6) yes
C22 . O4 C251 . 89.3(8) yes
C25 . O4 C251 . 22.9(8) yes
C221 . O4 C251 . 104.9(9) yes
Ba1 . O5 C26 . 124.9(6) yes
Ba1 . O5 C29 . 128.4(6) yes
C26 . O5 C29 . 105.7(8) yes
Ba1 . O5 C261 . 121.3(4) yes
C26 . O5 C261 . 28.4(7) yes
C29 . O5 C261 . 97.7(7) yes
Ba1 . O5 C291 . 126.8(4) yes
C26 . O5 C291 . 103.9(8) yes
C29 . O5 C291 . 32.0(7) yes
C261 . O5 C291 . 111.6(6) yes
Ba1 . O6 C30 . 116.7(5) yes
Ba1 . O6 C33 . 132.9(5) yes
C30 . O6 C33 . 105.3(6) yes
Ba1 . O6 C301 . 135.1(4) yes
C30 . O6 C301 . 32.9(5) yes
C33 . O6 C301 . 75.3(5) yes
Ba1 . O6 C331 . 116.1(4) yes
C30 . O6 C331 . 125.5(7) yes
C33 . O6 C331 . 39.1(6) yes
C301 . O6 C331 . 106.5(6) yes
C34 . O7 C37 . 112.4(6) yes
O1 . C1 Co1 . 177.2(5) yes
O2 . C2 Co1 . 176.5(5) yes
O3 . C3 Co1 . 176.4(6) yes
P1 . C4 C5 . 111.1(3) yes
P1 . C4 C9 . 111.6(3) yes
C5 . C4 C9 . 110.1(3) yes
P1 . C4 H41 . 108.1 no
C5 . C4 H41 . 108.5 no
C9 . C4 H41 . 107.4 no
C4 . C5 C6 . 111.8(3) yes
C4 . C5 H51 . 109.2 no
C6 . C5 H51 . 109.5 no
C4 . C5 H52 . 108.5 no
C6 . C5 H52 . 108.9 no
H51 . C5 H52 . 108.9 no
C5 . C6 C7 . 111.3(4) yes
C5 . C6 H61 . 109.5 no
C7 . C6 H61 . 108.7 no
C5 . C6 H62 . 109.3 no
C7 . C6 H62 . 109.2 no
H61 . C6 H62 . 108.8 no
C6 . C7 C8 . 110.5(4) yes
C6 . C7 H71 . 108.8 no
C8 . C7 H71 . 108.8 no
C6 . C7 H72 . 109.5 no
C8 . C7 H72 . 109.2 no
H71 . C7 H72 . 110.0 no
C7 . C8 C9 . 112.1(4) yes
C7 . C8 H81 . 108.6 no
C9 . C8 H81 . 110.2 no
C7 . C8 H82 . 107.6 no
C9 . C8 H82 . 108.8 no
H81 . C8 H82 . 109.5 no
C4 . C9 C8 . 111.7(4) yes
C4 . C9 H91 . 109.0 no
C8 . C9 H91 . 109.7 no
C4 . C9 H92 . 109.0 no
C8 . C9 H92 . 108.8 no
H91 . C9 H92 . 108.6 no
P1 . C10 C11 . 117.9(3) yes
P1 . C10 C15 . 112.4(3) yes
C11 . C10 C15 . 109.7(4) yes
P1 . C10 H101 . 103.8 no
C11 . C10 H101 . 105.9 no
C15 . C10 H101 . 106.0 no
C10 . C11 C12 . 110.2(3) yes
C10 . C11 H111 . 110.9 no
C12 . C11 H111 . 109.8 no
C10 . C11 H112 . 108.9 no
C12 . C11 H112 . 108.2 no
H111 . C11 H112 . 108.9 no
C11 . C12 C13 . 111.7(4) yes
C11 . C12 H121 . 108.4 no
C13 . C12 H121 . 109.6 no
C11 . C12 H122 . 109.4 no
C13 . C12 H122 . 108.5 no
H121 . C12 H122 . 109.3 no
C12 . C13 C14 . 112.1(4) yes
C12 . C13 H131 . 109.5 no
C14 . C13 H131 . 109.5 no
C12 . C13 H132 . 107.7 no
C14 . C13 H132 . 108.4 no
H131 . C13 H132 . 109.6 no
C13 . C14 C15 . 111.1(4) yes
C13 . C14 H141 . 108.6 no
C15 . C14 H141 . 109.7 no
C13 . C14 H142 . 110.1 no
C15 . C14 H142 . 108.8 no
H141 . C14 H142 . 108.5 no
C14 . C15 C10 . 109.8(4) yes
C14 . C15 H151 . 110.2 no
C10 . C15 H151 . 108.5 no
C14 . C15 H152 . 109.3 no
C10 . C15 H152 . 109.8 no
H151 . C15 H152 . 109.2 no
P1 . C16 C17 . 111.1(3) yes
P1 . C16 C21 . 116.5(3) yes
C17 . C16 C21 . 109.7(3) yes
P1 . C16 H161 . 106.2 no
C17 . C16 H161 . 105.7 no
C21 . C16 H161 . 107.0 no
C16 . C17 C18 . 111.6(4) yes
C16 . C17 H171 . 107.8 no
C18 . C17 H171 . 109.6 no
C16 . C17 H172 . 109.1 no
C18 . C17 H172 . 109.1 no
H171 . C17 H172 . 109.5 no
C17 . C18 C19 . 111.6(4) yes
C17 . C18 H181 . 109.3 no
C19 . C18 H181 . 109.0 no
C17 . C18 H182 . 109.3 no
C19 . C18 H182 . 108.5 no
H181 . C18 H182 . 109.1 no
C18 . C19 C20 . 110.0(4) yes
C18 . C19 H191 . 108.6 no
C20 . C19 H191 . 107.1 no
C18 . C19 H192 . 110.8 no
C20 . C19 H192 . 110.5 no
H191 . C19 H192 . 109.7 no
C19 . C20 C21 . 111.2(4) yes
C19 . C20 H201 . 110.6 no
C21 . C20 H201 . 109.5 no
C19 . C20 H202 . 107.8 no
C21 . C20 H202 . 109.2 no
H201 . C20 H202 . 108.5 no
C20 . C21 C16 . 112.3(4) yes
C20 . C21 H211 . 109.3 no
C16 . C21 H211 . 109.7 no
C20 . C21 H212 . 108.2 no
C16 . C21 H212 . 108.1 no
H211 . C21 H212 . 109.2 no
O4 . C22 C23 . 102.4(9) yes
O4 . C22 H221 . 111.9 no
C23 . C22 H221 . 112.5 no
O4 . C22 H222 . 109.3 no
C23 . C22 H222 . 110.0 no
H221 . C22 H222 . 110.5 no
C22 . C23 C24 . 108.1(13) yes
C22 . C23 H231 . 107.6 no
C24 . C23 H231 . 108.2 no
C22 . C23 H232 . 110.1 no
C24 . C23 H232 . 112.5 no
H231 . C23 H232 . 110.2 no
C23 . C24 C25 . 99.5(12) yes
C23 . C24 H241 . 111.8 no
C25 . C24 H241 . 112.9 no
C23 . C24 H242 . 109.9 no
C25 . C24 H242 . 112.0 no
H241 . C24 H242 . 110.4 no
C24 . C25 O4 . 104.3(10) yes
C24 . C25 H251 . 111.1 no
O4 . C25 H251 . 113.5 no
C24 . C25 H252 . 109.6 no
O4 . C25 H252 . 109.4 no
H251 . C25 H252 . 108.8 no
O5 . C26 C27 . 105.9(9) yes
O5 . C26 H261 . 107.5 no
C27 . C26 H261 . 105.9 no
O5 . C26 H262 . 111.5 no
C27 . C26 H262 . 116.0 no
H261 . C26 H262 . 109.7 no
C26 . C27 C28 . 99.2(10) yes
C26 . C27 H271 . 116.8 no
C28 . C27 H271 . 115.0 no
C26 . C27 H272 . 106.5 no
C28 . C27 H272 . 108.6 no
H271 . C27 H272 . 109.9 no
C27 . C28 C29 . 110.9(10) yes
C27 . C28 H281 . 105.2 no
C29 . C28 H281 . 111.3 no
C27 . C28 H282 . 112.3 no
C29 . C28 H282 . 106.2 no
H281 . C28 H282 . 111.0 no
C28 . C29 O5 . 100.4(8) yes
C28 . C29 H291 . 113.7 no
O5 . C29 H291 . 112.2 no
C28 . C29 H292 . 109.9 no
O5 . C29 H292 . 110.5 no
H291 . C29 H292 . 109.9 no
O6 . C30 C31 . 107.5(8) yes
O6 . C30 H301 . 110.9 no
C31 . C30 H301 . 110.5 no
O6 . C30 H302 . 110.0 no
C31 . C30 H302 . 107.9 no
H301 . C30 H302 . 110.0 no
C30 . C31 C32 . 98.8(11) yes
C30 . C31 H311 . 108.8 no
C32 . C31 H311 . 111.4 no
C30 . C31 H312 . 113.9 no
C32 . C31 H312 . 113.8 no
H311 . C31 H312 . 109.8 no
C31 . C32 C33 . 108.4(10) yes
C31 . C32 H321 . 109.2 no
C33 . C32 H321 . 109.6 no
C31 . C32 H322 . 109.6 no
C33 . C32 H322 . 109.9 no
H321 . C32 H322 . 110.1 no
C32 . C33 O6 . 105.8(8) yes
C32 . C33 H331 . 112.1 no
O6 . C33 H331 . 110.4 no
C32 . C33 H332 . 108.9 no
O6 . C33 H332 . 110.4 no
H331 . C33 H332 . 109.3 no
O7 . C34 C35 . 106.2(7) yes
O7 . C34 H341 . 109.4 no
C35 . C34 H341 . 106.1 no
O7 . C34 H342 . 111.6 no
C35 . C34 H342 . 112.0 no
H341 . C34 H342 . 111.2 no
C34 . C35 C36 . 100.0(7) yes
C34 . C35 H351 . 112.2 no
C36 . C35 H351 . 113.2 no
C34 . C35 H352 . 111.0 no
C36 . C35 H352 . 110.9 no
H351 . C35 H352 . 109.3 no
C35 . C36 C37 . 108.5(7) yes
C35 . C36 H361 . 110.6 no
C37 . C36 H361 . 109.0 no
C35 . C36 H362 . 109.1 no
C37 . C36 H362 . 108.3 no
H361 . C36 H362 . 111.3 no
C36 . C37 O7 . 102.2(7) yes
C36 . C37 H371 . 110.7 no
O7 . C37 H371 . 110.9 no
C36 . C37 H372 . 110.9 no
O7 . C37 H372 . 112.0 no
H371 . C37 H372 . 109.9 no
O4 . C221 C231 . 106.1(9) yes
O4 . C221 H2211 . 107.9 no
C231 . C221 H2211 . 110.1 no
O4 . C221 H2212 . 112.0 no
C231 . C221 H2212 . 109.9 no
H2211 . C221 H2212 . 110.7 no
C221 . C231 C241 . 104.6(11) yes
C221 . C231 H2311 . 111.2 no
C241 . C231 H2311 . 113.3 no
C221 . C231 H2312 . 108.6 no
C241 . C231 H2312 . 108.7 no
H2311 . C231 H2312 . 110.2 no
C231 . C241 C251 . 105.2(11) yes
C231 . C241 H2411 . 108.1 no
C251 . C241 H2411 . 114.2 no
C231 . C241 H2412 . 113.0 no
C251 . C241 H2412 . 108.0 no
H2411 . C241 H2412 . 108.5 no
C241 . C251 O4 . 107.2(9) yes
C241 . C251 H2511 . 105.1 no
O4 . C251 H2511 . 104.7 no
C241 . C251 H2512 . 114.3 no
O4 . C251 H2512 . 115.0 no
H2511 . C251 H2512 . 109.7 no
O5 . C261 C271 . 106.2(7) yes
O5 . C261 H2611 . 112.4 no
C271 . C261 H2611 . 111.0 no
O5 . C261 H2612 . 108.4 no
C271 . C261 H2612 . 108.9 no
H2611 . C261 H2612 . 109.7 no
C261 . C271 C281 . 104.1(8) yes
C261 . C271 H2711 . 110.4 no
C281 . C271 H2711 . 110.2 no
C261 . C271 H2712 . 111.5 no
C281 . C271 H2712 . 111.0 no
H2711 . C271 H2712 . 109.6 no
C271 . C281 C291 . 105.6(9) yes
C271 . C281 H2811 . 109.8 no
C291 . C281 H2811 . 109.2 no
C271 . C281 H2812 . 110.8 no
C291 . C281 H2812 . 110.8 no
H2811 . C281 H2812 . 110.5 no
C281 . C291 O5 . 105.1(7) yes
C281 . C291 H2911 . 111.4 no
O5 . C291 H2911 . 110.0 no
C281 . C291 H2912 . 111.0 no
O5 . C291 H2912 . 110.1 no
H2911 . C291 H2912 . 109.3 no
O6 . C301 C311 . 108.6(7) yes
O6 . C301 H3011 . 107.9 no
C311 . C301 H3011 . 110.6 no
O6 . C301 H3012 . 110.5 no
C311 . C301 H3012 . 109.8 no
H3011 . C301 H3012 . 109.4 no
C301 . C311 C321 . 103.9(8) yes
C301 . C311 H3111 . 111.2 no
C321 . C311 H3111 . 111.5 no
C301 . C311 H3112 . 110.0 no
C321 . C311 H3112 . 110.1 no
H3111 . C311 H3112 . 110.0 no
C311 . C321 C331 . 104.6(8) yes
C311 . C321 H3211 . 111.6 no
C331 . C321 H3211 . 110.6 no
C311 . C321 H3212 . 109.9 no
C331 . C321 H3212 . 110.5 no
H3211 . C321 H3212 . 109.6 no
C321 . C331 O6 . 104.5(7) yes
C321 . C331 H3311 . 110.0 no
O6 . C331 H3311 . 110.9 no
C321 . C331 H3312 . 111.3 no
O6 . C331 H3312 . 110.8 no
H3311 . C331 H3312 . 109.3 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
Ba1 O5 6_655 2.806(4) yes
Ba1 O4 6_655 2.735(4) yes
Ba1 O1 6_655 2.723(4) yes
Ba1 O6 6_655 2.709(3) yes
Ba1 O1 . 2.723(4) yes
Ba1 O4 . 2.735(4) yes
Ba1 O5 . 2.806(4) yes
Ba1 O6 . 2.709(3) yes
Co1 P1 . 2.2021(10) yes
Co1 C1 . 1.711(5) yes
Co1 C2 . 1.748(5) yes
Co1 C3 . 1.740(5) yes
P1 C4 . 1.861(4) yes
P1 C10 . 1.871(4) yes
P1 C16 . 1.883(4) yes
O1 C1 . 1.186(6) yes
O2 C2 . 1.146(6) yes
O3 C3 . 1.159(7) yes
O4 C22 . 1.437(5) yes
O4 C25 . 1.444(5) yes
O4 C221 . 1.447(5) yes
O4 C251 . 1.439(5) yes
O5 C26 . 1.440(5) yes
O5 C29 . 1.439(5) yes
O5 C261 . 1.445(5) yes
O5 C291 . 1.437(5) yes
O6 C30 . 1.441(5) yes
O6 C33 . 1.440(5) yes
O6 C301 . 1.432(5) yes
O6 C331 . 1.440(5) yes
O7 C34 . 1.441(5) yes
O7 C37 . 1.437(5) yes
C4 C5 . 1.529(5) yes
C4 C9 . 1.535(5) yes
C4 H41 . 0.981 no
C5 C6 . 1.537(6) yes
C5 H51 . 0.966 no
C5 H52 . 0.975 no
C6 C7 . 1.515(7) yes
C6 H61 . 0.982 no
C6 H62 . 0.977 no
C7 C8 . 1.532(7) yes
C7 H71 . 0.973 no
C7 H72 . 0.973 no
C8 C9 . 1.522(7) yes
C8 H81 . 0.982 no
C8 H82 . 0.966 no
C9 H91 . 0.968 no
C9 H92 . 0.978 no
C10 C11 . 1.528(5) yes
C10 C15 . 1.529(7) yes
C10 H101 . 0.989 no
C11 C12 . 1.539(5) yes
C11 H111 . 0.969 no
C11 H112 . 0.967 no
C12 C13 . 1.474(8) yes
C12 H121 . 0.978 no
C12 H122 . 0.973 no
C13 C14 . 1.537(8) yes
C13 H131 . 0.968 no
C13 H132 . 0.975 no
C14 C15 . 1.544(7) yes
C14 H141 . 0.969 no
C14 H142 . 0.963 no
C15 H151 . 0.976 no
C15 H152 . 0.969 no
C16 C17 . 1.539(5) yes
C16 C21 . 1.531(5) yes
C16 H161 . 0.989 no
C17 C18 . 1.533(7) yes
C17 H171 . 0.989 no
C17 H172 . 0.972 no
C18 C19 . 1.507(7) yes
C18 H181 . 0.972 no
C18 H182 . 0.977 no
C19 C20 . 1.528(6) yes
C19 H191 . 0.975 no
C19 H192 . 0.971 no
C20 C21 . 1.534(6) yes
C20 H201 . 0.977 no
C20 H202 . 0.981 no
C21 H211 . 0.970 no
C21 H212 . 0.976 no
C22 C23 . 1.513(5) yes
C22 H221 . 0.976 no
C22 H222 . 0.968 no
C23 C24 . 1.512(5) yes
C23 H231 . 0.977 no
C23 H232 . 0.974 no
C24 C25 . 1.510(5) yes
C24 H241 . 0.977 no
C24 H242 . 0.977 no
C25 H251 . 0.975 no
C25 H252 . 0.971 no
C26 C27 . 1.507(5) yes
C26 H261 . 0.970 no
C26 H262 . 0.972 no
C27 C28 . 1.511(5) yes
C27 H271 . 0.976 no
C27 H272 . 0.981 no
C28 C29 . 1.508(5) yes
C28 H281 . 0.970 no
C28 H282 . 0.974 no
C29 H291 . 0.964 no
C29 H292 . 0.971 no
C30 C31 . 1.508(5) yes
C30 H301 . 0.981 no
C30 H302 . 0.980 no
C31 C32 . 1.508(5) yes
C31 H311 . 0.979 no
C31 H312 . 0.978 no
C32 C33 . 1.511(5) yes
C32 H321 . 0.970 no
C32 H322 . 0.972 no
C33 H331 . 0.974 no
C33 H332 . 0.971 no
C34 C35 . 1.505(5) yes
C34 H341 . 0.969 no
C34 H342 . 0.970 no
C35 C36 . 1.509(5) yes
C35 H351 . 0.971 no
C35 H352 . 0.969 no
C36 C37 . 1.502(5) yes
C36 H361 . 0.966 no
C36 H362 . 0.963 no
C37 H371 . 0.978 no
C37 H372 . 0.979 no
C221 C231 . 1.505(5) yes
C221 H2211 . 0.978 no
C221 H2212 . 0.972 no
C231 C241 . 1.508(5) yes
C231 H2311 . 0.971 no
C231 H2312 . 0.966 no
C241 C251 . 1.509(5) yes
C241 H2411 . 0.977 no
C241 H2412 . 0.979 no
C251 H2511 . 0.978 no
C251 H2512 . 0.981 no
C261 C271 . 1.514(5) yes
C261 H2611 . 0.967 no
C261 H2612 . 0.972 no
C271 C281 . 1.506(5) yes
C271 H2711 . 0.975 no
C271 H2712 . 0.974 no
C281 C291 . 1.509(5) yes
C281 H2811 . 0.963 no
C281 H2812 . 0.967 no
C291 H2911 . 0.971 no
C291 H2912 . 0.972 no
C301 C311 . 1.510(5) yes
C301 H3011 . 0.972 no
C301 H3012 . 0.975 no
C311 C321 . 1.509(5) yes
C311 H3111 . 0.966 no
C311 H3112 . 0.974 no
C321 C331 . 1.509(5) yes
C321 H3211 . 0.969 no
C321 H3212 . 0.969 no
C331 H3311 . 0.971 no
C331 H3312 . 0.972 no
