#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124588.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_4124588
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         'C58 H58.00 Ca1 Co2 O10 P2'
_chemical_formula_sum            'C58 H58 Ca Co2 O10 P2'
_chemical_formula_weight         1134.98
_chemical_name_systematic
;
Ca{Co(CO)3(PPh3)}2(THF)4
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.594(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6742(1)
_cell_length_b                   16.8760(1)
_cell_length_c                   17.6975(1)
_cell_measurement_reflns_used    34944
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     2782.97(4)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61762
_diffrn_reflns_theta_full        76.925
_diffrn_reflns_theta_max         76.925
_diffrn_reflns_theta_min         3.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180.000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1432
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0003957
_refine_ls_shift/su_mean         0.0000294
_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: 
 26.3 -29.2 29.3 -9.75 5.15 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0404
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0389
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5511
_reflns_number_total             5859
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0331
_oxford_refine_ls_scale          4.128(5)
_oxford_reflns_number_all        5838
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5b07866_si_002.cif
_cod_data_source_block           compound_16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
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_cell_volume        2783.01(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C58 H58.00 Ca1 Co2 O10 P2'
_cod_database_code               4124588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ca1 Ca 0.0000 0.5000 0.5000 0.0214 1.0000 Uani S .
Co1 Co 0.20312(3) 0.647994(15) 0.299801(14) 0.0184 1.0000 Uani . .
O1 O 0.07042(16) 0.58810(8) 0.41710(8) 0.0358 1.0000 Uani . .
O2 O 0.51454(16) 0.64024(12) 0.33155(11) 0.0541 1.0000 Uani . .
O3 O 0.1071(2) 0.80991(9) 0.25835(11) 0.0521 1.0000 Uani . .
O4 O 0.16981(15) 0.41317(8) 0.47569(10) 0.0403 1.0000 Uani . .
O5 O 0.17646(14) 0.55176(8) 0.60517(7) 0.0337 1.0000 Uani . U
P1 P 0.12051(4) 0.58560(2) 0.18965(2) 0.0160 1.0000 Uani . .
C1 C 0.12615(18) 0.61078(10) 0.36888(9) 0.0235 1.0000 Uani . .
C2 C 0.3902(2) 0.64210(12) 0.31935(11) 0.0308 1.0000 Uani . .
C3 C 0.1473(2) 0.74564(11) 0.27458(10) 0.0293 1.0000 Uani . .
C4 C -0.07482(16) 0.57141(9) 0.15744(9) 0.0203 1.0000 Uani . .
C5 C -0.13923(18) 0.50888(11) 0.10951(11) 0.0285 1.0000 Uani . .
C6 C -0.2878(2) 0.50117(12) 0.08662(12) 0.0343 1.0000 Uani . .
C7 C -0.37328(18) 0.55607(12) 0.11088(12) 0.0339 1.0000 Uani . .
C8 C -0.31005(19) 0.61847(11) 0.15861(12) 0.0319 1.0000 Uani . .
C9 C -0.16177(17) 0.62599(10) 0.18233(10) 0.0244 1.0000 Uani . .
C10 C 0.18594(16) 0.48445(9) 0.18156(9) 0.0200 1.0000 Uani . .
C11 C 0.1751(2) 0.42940(11) 0.23848(11) 0.0286 1.0000 Uani . .
C12 C 0.2247(2) 0.35243(11) 0.23641(12) 0.0354 1.0000 Uani . .
C13 C 0.2889(2) 0.32976(11) 0.17885(13) 0.0348 1.0000 Uani . .
C14 C 0.3007(2) 0.38380(11) 0.12219(12) 0.0336 1.0000 Uani . .
C15 C 0.24801(18) 0.46052(10) 0.12291(10) 0.0256 1.0000 Uani . .
C16 C 0.15729(16) 0.63375(9) 0.10401(9) 0.0182 1.0000 Uani . .
C17 C 0.29714(17) 0.65973(10) 0.1116(1) 0.0224 1.0000 Uani . .
C18 C 0.33509(19) 0.69454(10) 0.04913(10) 0.0272 1.0000 Uani . .
C19 C 0.2326(2) 0.70606(10) -0.02186(10) 0.0281 1.0000 Uani . .
C20 C 0.0930(2) 0.68219(11) -0.02969(10) 0.0291 1.0000 Uani . .
C21 C 0.05500(18) 0.64551(10) 0.03227(10) 0.0237 1.0000 Uani . .
C22 C 0.1456(3) 0.32963(14) 0.45936(17) 0.0504 1.0000 Uani . .
C23 C 0.2930(3) 0.29278(15) 0.48709(16) 0.0556 1.0000 Uani . .
C24 C 0.3868(3) 0.35567(16) 0.46568(14) 0.0504 1.0000 Uani . .
C25 C 0.3180(2) 0.43257(14) 0.48099(15) 0.0444 1.0000 Uani . .
C26 C 0.2375(3) 0.51232(15) 0.67904(13) 0.0515 1.0000 Uani D U
C27 C 0.3902(4) 0.5461(2) 0.6991(3) 0.0492 0.5000 Uani D U
C28 C 0.3738(3) 0.6332(2) 0.67913(18) 0.0440 0.7000 Uani D U
C29 C 0.2499(2) 0.62720(15) 0.60641(13) 0.0465 1.0000 Uani D U
C271 C 0.3633(6) 0.5573(3) 0.7277(3) 0.0531 0.5000 Uani D U
C281 C 0.3934(4) 0.5990(4) 0.6583(3) 0.0390 0.3000 Uani D U
H51 H -0.0821 0.4728 0.0920 0.0343 1.0000 Uiso R .
H61 H -0.3299 0.4586 0.0535 0.0415 1.0000 Uiso R .
H71 H -0.4744 0.5512 0.0954 0.0406 1.0000 Uiso R .
H81 H -0.3683 0.6562 0.1751 0.0386 1.0000 Uiso R .
H91 H -0.1182 0.6678 0.2150 0.0291 1.0000 Uiso R .
H111 H 0.1329 0.4449 0.2780 0.0349 1.0000 Uiso R .
H121 H 0.2140 0.3150 0.2744 0.0420 1.0000 Uiso R .
H131 H 0.3241 0.2781 0.1778 0.0434 1.0000 Uiso R .
H141 H 0.3453 0.3691 0.0831 0.0407 1.0000 Uiso R .
H151 H 0.2549 0.4966 0.0842 0.0313 1.0000 Uiso R .
H171 H 0.3674 0.6530 0.1587 0.0279 1.0000 Uiso R .
H181 H 0.4312 0.7096 0.0559 0.0334 1.0000 Uiso R .
H191 H 0.2591 0.7302 -0.0639 0.0348 1.0000 Uiso R .
H201 H 0.0226 0.6900 -0.0775 0.0369 1.0000 Uiso R .
H211 H -0.0398 0.6287 0.0254 0.0291 1.0000 Uiso R .
H221 H 0.0813 0.3107 0.4902 0.0600 1.0000 Uiso R .
H222 H 0.1018 0.3193 0.4021 0.0604 1.0000 Uiso R .
H231 H 0.3213 0.2839 0.5441 0.0677 1.0000 Uiso R .
H232 H 0.2962 0.2442 0.4598 0.0676 1.0000 Uiso R .
H241 H 0.3850 0.3512 0.4115 0.0604 1.0000 Uiso R .
H242 H 0.4855 0.3519 0.4971 0.0597 1.0000 Uiso R .
H251 H 0.3623 0.4514 0.5347 0.0533 1.0000 Uiso R .
H252 H 0.3208 0.4731 0.4432 0.0534 1.0000 Uiso R .
H261 H 0.2470 0.4562 0.6728 0.0784 1.0000 Uiso R .
H262 H 0.1762 0.5194 0.7137 0.0781 0.5000 Uiso R .
H271 H 0.4356 0.5393 0.7534 0.0628 0.5000 Uiso R .
H272 H 0.4452 0.5205 0.6691 0.0628 0.5000 Uiso R .
H281 H 0.3504 0.6636 0.7191 0.0535 0.5000 Uiso R .
H282 H 0.4574 0.6544 0.6683 0.0535 0.5000 Uiso R .
H291 H 0.2705 0.6347 0.5570 0.0704 1.0000 Uiso R .
H292 H 0.1920 0.6688 0.6213 0.0702 0.3000 Uiso R .
H2711 H 0.3397 0.5921 0.7645 0.0706 0.3000 Uiso R .
H2712 H 0.4398 0.5236 0.7540 0.0706 0.3000 Uiso R .
H2811 H 0.4546 0.6432 0.6758 0.0461 0.3000 Uiso R .
H2812 H 0.4376 0.5638 0.6300 0.0461 0.3000 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 0.0181 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'
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'
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'
Ca 0.3641 1.2855 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 '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'
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 2_566 Ca1 O4 2_566 88.95(5) yes
O5 2_566 Ca1 O1 2_566 89.33(5) yes
O4 2_566 Ca1 O1 2_566 86.82(5) yes
O5 2_566 Ca1 O1 . 90.67(5) yes
O4 2_566 Ca1 O1 . 93.18(5) yes
O1 2_566 Ca1 O1 . 179.995 yes
O5 2_566 Ca1 O4 . 91.05(5) yes
O4 2_566 Ca1 O4 . 179.995 yes
O1 2_566 Ca1 O4 . 93.18(5) yes
O1 . Ca1 O4 . 86.82(5) yes
O5 2_566 Ca1 O5 . 179.995 yes
O4 2_566 Ca1 O5 . 91.05(5) yes
O1 2_566 Ca1 O5 . 90.67(5) yes
O1 . Ca1 O5 . 89.33(5) yes
O4 . Ca1 O5 . 88.95(5) yes
P1 . Co1 C1 . 109.72(6) yes
P1 . Co1 C2 . 105.15(6) yes
C1 . Co1 C2 . 117.55(9) yes
P1 . Co1 C3 . 102.32(6) yes
C1 . Co1 C3 . 111.27(8) yes
C2 . Co1 C3 . 109.56(9) yes
Ca1 . O1 C1 . 158.27(13) yes
Ca1 . O4 C22 . 124.52(13) yes
Ca1 . O4 C25 . 125.55(12) yes
C22 . O4 C25 . 109.75(16) yes
Ca1 . O5 C26 . 125.70(12) yes
Ca1 . O5 C29 . 126.14(11) yes
C26 . O5 C29 . 108.08(14) yes
Co1 . P1 C4 . 116.22(5) yes
Co1 . P1 C10 . 117.96(5) yes
C4 . P1 C10 . 101.63(7) yes
Co1 . P1 C16 . 114.85(5) yes
C4 . P1 C16 . 102.29(7) yes
C10 . P1 C16 . 101.49(7) yes
O1 . C1 Co1 . 177.19(15) yes
O2 . C2 Co1 . 178.16(19) yes
O3 . C3 Co1 . 178.31(17) yes
P1 . C4 C5 . 122.87(12) yes
P1 . C4 C9 . 118.22(12) yes
C5 . C4 C9 . 118.91(15) yes
C4 . C5 C6 . 120.46(16) yes
C4 . C5 H51 . 119.4 no
C6 . C5 H51 . 120.1 no
C5 . C6 C7 . 120.25(17) yes
C5 . C6 H61 . 119.4 no
C7 . C6 H61 . 120.4 no
C6 . C7 C8 . 119.67(16) yes
C6 . C7 H71 . 120.7 no
C8 . C7 H71 . 119.7 no
C7 . C8 C9 . 120.33(17) yes
C7 . C8 H81 . 119.8 no
C9 . C8 H81 . 119.9 no
C4 . C9 C8 . 120.38(16) yes
C4 . C9 H91 . 118.8 no
C8 . C9 H91 . 120.8 no
P1 . C10 C11 . 117.87(12) yes
P1 . C10 C15 . 123.64(13) yes
C11 . C10 C15 . 118.48(15) yes
C10 . C11 C12 . 120.67(17) yes
C10 . C11 H111 . 119.1 no
C12 . C11 H111 . 120.2 no
C11 . C12 C13 . 120.36(18) yes
C11 . C12 H121 . 120.0 no
C13 . C12 H121 . 119.7 no
C12 . C13 C14 . 119.54(17) yes
C12 . C13 H131 . 120.6 no
C14 . C13 H131 . 119.8 no
C13 . C14 C15 . 120.31(18) yes
C13 . C14 H141 . 120.1 no
C15 . C14 H141 . 119.5 no
C14 . C15 C10 . 120.60(17) yes
C14 . C15 H151 . 120.1 no
C10 . C15 H151 . 119.3 no
P1 . C16 C17 . 117.22(12) yes
P1 . C16 C21 . 124.41(12) yes
C17 . C16 C21 . 118.36(15) yes
C16 . C17 C18 . 120.95(15) yes
C16 . C17 H171 . 120.4 no
C18 . C17 H171 . 118.7 no
C17 . C18 C19 . 120.22(16) yes
C17 . C18 H181 . 118.5 no
C19 . C18 H181 . 121.3 no
C18 . C19 C20 . 119.42(15) yes
C18 . C19 H191 . 119.7 no
C20 . C19 H191 . 120.9 no
C19 . C20 C21 . 120.63(16) yes
C19 . C20 H201 . 120.1 no
C21 . C20 H201 . 119.3 no
C16 . C21 C20 . 120.38(16) yes
C16 . C21 H211 . 120.3 no
C20 . C21 H211 . 119.3 no
O4 . C22 C23 . 104.4(2) yes
O4 . C22 H221 . 107.3 no
C23 . C22 H221 . 111.6 no
O4 . C22 H222 . 111.9 no
C23 . C22 H222 . 111.2 no
H221 . C22 H222 . 110.3 no
C22 . C23 C24 . 102.0(2) yes
C22 . C23 H231 . 112.0 no
C24 . C23 H231 . 110.2 no
C22 . C23 H232 . 110.2 no
C24 . C23 H232 . 111.9 no
H231 . C23 H232 . 110.4 no
C23 . C24 C25 . 103.58(18) yes
C23 . C24 H241 . 110.2 no
C25 . C24 H241 . 110.9 no
C23 . C24 H242 . 112.1 no
C25 . C24 H242 . 111.5 no
H241 . C24 H242 . 108.6 no
C24 . C25 O4 . 105.61(19) yes
C24 . C25 H251 . 110.6 no
O4 . C25 H251 . 107.5 no
C24 . C25 H252 . 112.9 no
O4 . C25 H252 . 109.1 no
H251 . C25 H252 . 110.8 no
O5 . C26 C27 . 99.9(2) yes
O5 . C26 C271 . 111.0(2) yes
C27 . C26 C271 . 25.0(2) yes
O5 . C26 H261 . 112.2 no
C27 . C26 H261 . 106.1 no
C271 . C26 H261 . 118.6 no
O5 . C26 H262 . 110.3 no
C27 . C26 H262 . 121.5 no
C271 . C26 H262 . 96.6 no
H261 . C26 H262 . 106.7 no
C26 . C27 C28 . 105.9(3) yes
C26 . C27 H271 . 110.1 no
C28 . C27 H271 . 110.2 no
C26 . C27 H272 . 110.6 no
C28 . C27 H272 . 110.6 no
H271 . C27 H272 . 109.5 no
C27 . C28 C29 . 98.3(3) yes
C27 . C28 H281 . 112.5 no
C29 . C28 H281 . 112.2 no
C27 . C28 H282 . 111.9 no
C29 . C28 H282 . 112.2 no
H281 . C28 H282 . 109.5 no
C28 . C29 O5 . 110.13(19) yes
C28 . C29 C281 . 28.1(3) yes
O5 . C29 C281 . 95.6(3) yes
C28 . C29 H291 . 117.3 no
O5 . C29 H291 . 108.8 no
C281 . C29 H291 . 102.3 no
C28 . C29 H292 . 96.0 no
O5 . C29 H292 . 108.7 no
C281 . C29 H292 . 123.9 no
H291 . C29 H292 . 115.2 no
C26 . C271 C281 . 94.3(3) yes
C26 . C271 H2711 . 113.6 no
C281 . C271 H2711 . 113.8 no
C26 . C271 H2712 . 112.6 no
C281 . C271 H2712 . 112.5 no
H2711 . C271 H2712 . 109.5 no
C29 . C281 C271 . 107.0(4) yes
C29 . C281 H2811 . 109.8 no
C271 . C281 H2811 . 109.9 no
C29 . C281 H2812 . 110.1 no
C271 . C281 H2812 . 110.5 no
H2811 . C281 H2812 . 109.5 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
Ca1 O5 2_566 2.3309(13) yes
Ca1 O4 2_566 2.3262(13) yes
Ca1 O1 2_566 2.3161(12) yes
Ca1 O1 . 2.3161(12) yes
Ca1 O4 . 2.3262(13) yes
Ca1 O5 . 2.3309(13) yes
Co1 P1 . 2.1702(4) yes
Co1 C1 . 1.7125(16) yes
Co1 C2 . 1.7513(19) yes
Co1 C3 . 1.7542(19) yes
O1 C1 . 1.189(2) yes
O2 C2 . 1.164(2) yes
O3 C3 . 1.162(2) yes
O4 C22 . 1.446(3) yes
O4 C25 . 1.449(2) yes
O5 C26 . 1.444(2) yes
O5 C29 . 1.455(2) yes
P1 C4 . 1.8369(16) yes
P1 C10 . 1.8395(16) yes
P1 C16 . 1.8369(16) yes
C4 C5 . 1.392(2) yes
C4 C9 . 1.396(2) yes
C5 C6 . 1.390(2) yes
C5 H51 . 0.929 no
C6 C7 . 1.385(3) yes
C6 H61 . 0.948 no
C7 C8 . 1.385(3) yes
C7 H71 . 0.946 no
C8 C9 . 1.388(2) yes
C8 H81 . 0.947 no
C9 H91 . 0.937 no
C10 C11 . 1.395(2) yes
C10 C15 . 1.391(2) yes
C11 C12 . 1.389(3) yes
C11 H111 . 0.937 no
C12 C13 . 1.382(3) yes
C12 H121 . 0.948 no
C13 C14 . 1.383(3) yes
C13 H131 . 0.937 no
C14 C15 . 1.393(2) yes
C14 H141 . 0.941 no
C15 H151 . 0.932 no
C16 C17 . 1.394(2) yes
C16 C21 . 1.398(2) yes
C17 C18 . 1.386(2) yes
C17 H171 . 0.929 no
C18 C19 . 1.389(3) yes
C18 H181 . 0.940 no
C19 C20 . 1.380(3) yes
C19 H191 . 0.943 no
C20 C21 . 1.392(2) yes
C20 H201 . 0.942 no
C21 H211 . 0.936 no
C22 C23 . 1.511(4) yes
C22 H221 . 0.985 no
C22 H222 . 1.003 no
C23 C24 . 1.509(4) yes
C23 H231 . 0.984 no
C23 H232 . 0.956 no
C24 C25 . 1.516(3) yes
C24 H241 . 0.958 no
C24 H242 . 0.969 no
C25 H251 . 0.985 no
C25 H252 . 0.961 no
C26 C27 . 1.534(3) yes
C26 C271 . 1.495(3) yes
C26 H261 . 0.961 no
C26 H262 . 0.968 no
C27 C28 . 1.509(3) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C28 C29 . 1.508(2) yes
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C29 C281 . 1.521(3) yes
C29 H291 . 0.956 no
C29 H292 . 0.978 no
C271 C281 . 1.509(3) yes
C271 H2711 . 0.950 no
C271 H2712 . 0.950 no
C281 H2811 . 0.950 no
C281 H2812 . 0.950 no
