#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:07:16 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558101.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_1558101
loop_
_publ_author_name
'Piesch, Martin'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Transformations of the cyclo-P4 ligand in
 [Cp′′′Co(η4-P4)]
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              6745
_journal_page_last               6751
_journal_paper_doi               10.1039/D0SC01740J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C25 H50 Co Na O5 P4'
_chemical_formula_sum            'C25 H50 Co Na O5 P4'
_chemical_formula_weight         636.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-14
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                78.926(2)
_cell_angle_beta                 89.741(2)
_cell_angle_gamma                85.158(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8103(3)
_cell_length_b                   10.6602(3)
_cell_length_c                   17.7138(5)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      74.1850
_cell_measurement_theta_min      4.1890
_cell_volume                     1626.75(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.21a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  67.00   0.50    0.50    --   44.08 -37.00 -60.00  188
  2  ω     33.00  86.00   0.50    2.00    --  104.50 -30.00  30.00  106
  3  ω     82.00 177.00   0.50    2.00    --  104.50  30.00  30.00  190
  4  ω    112.00 176.00   0.50    2.00    --  104.50 125.00 -30.00  128
  5  ω     48.00  91.00   0.50    2.00    --  104.50 -30.00-180.00   86
  6  ω     41.00 141.00   0.50    2.00    --  104.50 -15.00-150.00  200
  7  ω     62.00 117.00   0.50    2.00    --  104.50-125.00 -60.00  110
  8  ω     38.00  99.00   0.50    2.00    --  104.50 -45.00  90.00  122
  9  ω     60.00 121.00   0.50    2.00    --  104.50-125.00 150.00  122
 10  ω     37.00  87.00   0.50    2.00    --  104.50 -45.00   0.00  100
 11  ω     33.00 123.00   0.50    2.00    --  104.50 -77.00 -60.00  180
 12  ω     21.00 115.00   0.50    0.50    --   44.08  37.00 120.00  188
 13  ω   -130.00 -42.00   0.50    0.50    --  -44.08 178.00  90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430612000
_diffrn_orient_matrix_UB_12      -0.0392117000
_diffrn_orient_matrix_UB_13      0.0851544000
_diffrn_orient_matrix_UB_21      -0.1427982000
_diffrn_orient_matrix_UB_22      -0.0572358000
_diffrn_orient_matrix_UB_23      -0.0241783000
_diffrn_orient_matrix_UB_31      0.0924886000
_diffrn_orient_matrix_UB_32      -0.1304965000
_diffrn_orient_matrix_UB_33      0.0043272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10786
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.291
_diffrn_reflns_theta_min         2.542
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.21a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+0.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6143
_reflns_number_total             6333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01740j2.cif
_cod_data_source_block           ap_neu_gaus
_cod_depositor_comments
;Adding full bibliography for 1558098--1558103.cif.

 Adding full bibliography for 1558098--1558103.cif.
;
_cod_database_code               1558101
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C25H50CoNaO5P4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.138
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C101(H10A,
 H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C111(H11A,H11B,H11C),
 C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C131(H13A,H13B,H13C), C132(H13D,
 H13E,H13F), C133(H13G,H13H,H13I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.531
_oxdiff_exptl_absorpt_empirical_full_min 0.443
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23587(3) 0.31495(3) 0.21439(2) 0.01371(11) Uani 1 1 d . . . . .
P1 P 0.14161(6) 0.42748(5) 0.35254(3) 0.01904(13) Uani 1 1 d . . . . .
H1 H 0.216(3) 0.527(3) 0.3273(15) 0.017(6) Uiso 1 1 d . . . . .
P2 P 0.28972(6) 0.25906(5) 0.34204(3) 0.02164(14) Uani 1 1 d . . . . .
P3 P 0.08738(7) 0.19334(5) 0.29439(3) 0.02270(14) Uani 1 1 d . . . . .
P4 P 0.01120(6) 0.39671(5) 0.25521(3) 0.02017(13) Uani 1 1 d . . . . .
Na1 Na 0.09917(9) 0.37769(8) 0.55861(5) 0.02109(18) Uani 1 1 d . . . . .
O1 O 0.06811(19) 0.44549(15) 0.42795(8) 0.0267(3) Uani 1 1 d . . . . .
O2 O -0.0472(2) 0.19825(19) 0.56758(10) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.04995(17) 0.28676(15) 0.69540(9) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.3345(2) 0.4609(2) 0.58009(12) 0.0417(5) Uani 1 1 d . . . . .
O5 O 0.3200(2) 0.1991(2) 0.58845(10) 0.0355(4) Uani 1 1 d . . . . .
C1 C -0.1186(4) 0.1602(6) 0.5083(2) 0.0784(15) Uani 1 1 d . . . . .
H1A H -0.217620 0.209772 0.497656 0.118 Uiso 1 1 calc R U . . .
H1B H -0.133839 0.068727 0.522583 0.118 Uiso 1 1 calc R U . . .
H1C H -0.055573 0.174990 0.462247 0.118 Uiso 1 1 calc R U . . .
C2 C -0.1290(3) 0.1783(2) 0.63774(14) 0.0303(5) Uani 1 1 d . . . . .
H2A H -0.180959 0.098273 0.643377 0.036 Uiso 1 1 calc R U . . .
H2B H -0.206889 0.250689 0.638171 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0166(3) 0.1688(2) 0.70255(14) 0.0293(5) Uani 1 1 d . . . . .
H3A H -0.068969 0.149657 0.752502 0.035 Uiso 1 1 calc R U . . .
H3B H 0.063440 0.098509 0.700684 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1674(3) 0.2785(2) 0.75152(14) 0.0302(5) Uani 1 1 d . . . . .
H4A H 0.249046 0.214624 0.743042 0.045 Uiso 1 1 calc R U . . .
H4B H 0.125629 0.253046 0.803037 0.045 Uiso 1 1 calc R U . . .
H4C H 0.208227 0.362314 0.747112 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3377(4) 0.5645(3) 0.6198(2) 0.0539(8) Uani 1 1 d . . . . .
H5A H 0.243642 0.621018 0.608714 0.081 Uiso 1 1 calc R U . . .
H5B H 0.425395 0.613108 0.602864 0.081 Uiso 1 1 calc R U . . .
H5C H 0.346413 0.530913 0.675294 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4661(3) 0.3737(3) 0.59545(16) 0.0401(6) Uani 1 1 d . . . . .
H6A H 0.479838 0.344116 0.651670 0.048 Uiso 1 1 calc R U . . .
H6B H 0.557230 0.416871 0.575296 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4485(3) 0.2612(4) 0.55769(17) 0.0445(7) Uani 1 1 d . . . . .
H7A H 0.434990 0.290699 0.501447 0.053 Uiso 1 1 calc R U . . .
H7B H 0.540985 0.200596 0.567074 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3126(3) 0.0802(3) 0.56450(16) 0.0409(6) Uani 1 1 d . . . . .
H8A H 0.404988 0.024300 0.581630 0.061 Uiso 1 1 calc R U . . .
H8B H 0.304648 0.095099 0.508263 0.061 Uiso 1 1 calc R U . . .
H8C H 0.223200 0.039177 0.587038 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2560(2) 0.25557(18) 0.11006(10) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.3984(2) 0.22419(19) 0.15403(11) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.4460(2) 0.34466(19) 0.16704(11) 0.0173(4) Uani 1 1 d . . . . .
H12 H 0.535674 0.353202 0.194550 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3421(2) 0.44790(19) 0.13361(11) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.2246(2) 0.39215(19) 0.09919(11) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.137808 0.439052 0.072783 0.019 Uiso 1 1 calc R U . . .
C100 C 0.1511(3) 0.1811(2) 0.06883(12) 0.0215(4) Uani 1 1 d . . . . .
C101 C -0.0128(3) 0.2424(3) 0.06638(15) 0.0332(5) Uani 1 1 d . . . . .
H10A H -0.046855 0.244835 0.118868 0.050 Uiso 1 1 calc R U . . .
H10B H -0.079450 0.191728 0.042443 0.050 Uiso 1 1 calc R U . . .
H10C H -0.017048 0.329997 0.036255 0.050 Uiso 1 1 calc R U . . .
C102 C 0.1443(4) 0.0403(2) 0.10579(16) 0.0399(6) Uani 1 1 d . . . . .
H10D H 0.245590 -0.005071 0.105057 0.060 Uiso 1 1 calc R U . . .
H10E H 0.072183 0.001692 0.076985 0.060 Uiso 1 1 calc R U . . .
H10F H 0.110564 0.033659 0.159109 0.060 Uiso 1 1 calc R U . . .
C103 C 0.2077(3) 0.1909(2) -0.01438(13) 0.0294(5) Uani 1 1 d . . . . .
H10G H 0.204127 0.281373 -0.039663 0.044 Uiso 1 1 calc R U . . .
H10H H 0.142178 0.145513 -0.042622 0.044 Uiso 1 1 calc R U . . .
H10I H 0.312661 0.152157 -0.013770 0.044 Uiso 1 1 calc R U . . .
C110 C 0.4998(3) 0.0988(2) 0.18084(12) 0.0216(4) Uani 1 1 d . . . . .
C111 C 0.6444(3) 0.1267(2) 0.22166(16) 0.0336(5) Uani 1 1 d . . . . .
H11A H 0.701244 0.187165 0.185957 0.050 Uiso 1 1 calc R U . . .
H11B H 0.708683 0.046607 0.238374 0.050 Uiso 1 1 calc R U . . .
H11C H 0.615085 0.164152 0.266540 0.050 Uiso 1 1 calc R U . . .
C112 C 0.5547(3) 0.0405(2) 0.11167(15) 0.0373(6) Uani 1 1 d . . . . .
H11D H 0.466612 0.020146 0.084141 0.056 Uiso 1 1 calc R U . . .
H11E H 0.620946 -0.038015 0.129745 0.056 Uiso 1 1 calc R U . . .
H11F H 0.611663 0.102303 0.076966 0.056 Uiso 1 1 calc R U . . .
C113 C 0.4239(3) -0.0020(2) 0.23982(13) 0.0248(4) Uani 1 1 d . . . . .
H11G H 0.396764 0.033723 0.285581 0.037 Uiso 1 1 calc R U . . .
H11H H 0.495000 -0.078602 0.254460 0.037 Uiso 1 1 calc R U . . .
H11I H 0.331726 -0.025117 0.216920 0.037 Uiso 1 1 calc R U . . .
C130 C 0.3555(3) 0.59079(19) 0.12550(12) 0.0220(4) Uani 1 1 d . . . . .
C131 C 0.2039(3) 0.6631(2) 0.13880(14) 0.0308(5) Uani 1 1 d . . . . .
H13A H 0.126565 0.645688 0.103485 0.046 Uiso 1 1 calc R U . . .
H13B H 0.215680 0.755410 0.129452 0.046 Uiso 1 1 calc R U . . .
H13C H 0.172167 0.634748 0.192002 0.046 Uiso 1 1 calc R U . . .
C132 C 0.4754(4) 0.6148(2) 0.18251(15) 0.0376(6) Uani 1 1 d . . . . .
H13D H 0.444728 0.580406 0.235157 0.056 Uiso 1 1 calc R U . . .
H13E H 0.484019 0.707235 0.176588 0.056 Uiso 1 1 calc R U . . .
H13F H 0.574129 0.572100 0.172190 0.056 Uiso 1 1 calc R U . . .
C133 C 0.4098(3) 0.6415(2) 0.04324(14) 0.0297(5) Uani 1 1 d . . . . .
H13G H 0.510410 0.599378 0.035689 0.045 Uiso 1 1 calc R U . . .
H13H H 0.416156 0.734397 0.035855 0.045 Uiso 1 1 calc R U . . .
H13I H 0.337238 0.622966 0.005895 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 11 0.0941
0 -1 11 0.0849
-3 6 3 0.2608
2 -4 7 0.1495
2 -6 -4 0.2272
-1 0 -11 0.0494
-4 -2 7 0.1448
4 1 -7 0.0302
-2 -5 5 0.1964
5 -3 -5 0.1055
2 5 -5 0.1642
6 0 0 0.0228
5 5 1 0.1019
-5 -3 0 0.1307
2 6 6 0.1685
5 0 5 0.0470
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
_geom_angle_publ_flag
P2 Co1 P4 83.42(2) . . ?
P3 Co1 P2 58.56(2) . . ?
P3 Co1 P4 58.42(2) . . ?
C10 Co1 P2 144.54(6) . . ?
C10 Co1 P3 111.39(5) . . ?
C10 Co1 P4 122.25(6) . . ?
C10 Co1 C11 41.32(8) . . ?
C10 Co1 C13 69.02(7) . . ?
C11 Co1 P2 109.41(6) . . ?
C11 Co1 P3 118.02(6) . . ?
C11 Co1 P4 162.94(6) . . ?
C11 Co1 C13 68.92(8) . . ?
C12 Co1 P2 102.87(6) . . ?
C12 Co1 P3 149.65(6) . . ?
C12 Co1 P4 149.14(6) . . ?
C12 Co1 C10 68.48(7) . . ?
C12 Co1 C11 41.00(7) . . ?
C12 Co1 C13 39.76(8) . . ?
C13 Co1 P2 126.86(6) . . ?
C13 Co1 P3 170.56(6) . . ?
C13 Co1 P4 112.95(6) . . ?
C14 Co1 P2 167.29(6) . . ?
C14 Co1 P3 133.92(6) . . ?
C14 Co1 P4 101.38(6) . . ?
C14 Co1 C10 40.80(7) . . ?
C14 Co1 C11 68.56(8) . . ?
C14 Co1 C12 67.03(8) . . ?
C14 Co1 C13 40.42(7) . . ?
P2 P1 H1 107.2(12) . . ?
P2 P1 P4 88.23(3) . . ?
P4 P1 H1 106.0(11) . . ?
O1 P1 H1 107.9(11) . . ?
O1 P1 P2 122.68(7) . . ?
O1 P1 P4 122.54(7) . . ?
P1 P2 Co1 85.50(2) . . ?
P1 P2 P3 85.11(3) . . ?
P3 P2 Co1 59.85(2) . . ?
P2 P3 Co1 61.60(2) . . ?
P4 P3 Co1 61.68(2) . . ?
P4 P3 P2 86.75(3) . . ?
P1 P4 Co1 85.46(2) . . ?
P1 P4 P3 85.18(3) . . ?
P3 P4 Co1 59.91(2) . . ?
Na1 Na1 P1 64.10(3) 2_566 2_566 ?
O1 Na1 P1 107.89(5) . 2_566 ?
O1 Na1 P1 21.55(4) 2_566 2_566 ?
O1 Na1 Na1 42.95(4) 2_566 2_566 ?
O1 Na1 Na1 43.95(4) . 2_566 ?
O1 Na1 O1 86.89(6) . 2_566 ?
O1 Na1 O2 95.74(7) . . ?
O1 Na1 O2 107.43(7) 2_566 . ?
O1 Na1 O3 87.47(6) 2_566 . ?
O1 Na1 O3 162.01(7) . . ?
O1 Na1 O4 101.20(7) . . ?
O1 Na1 O4 99.25(8) 2_566 . ?
O1 Na1 O5 159.77(7) 2_566 . ?
O1 Na1 O5 110.38(7) . . ?
O2 Na1 P1 99.86(6) . 2_566 ?
O2 Na1 Na1 106.05(6) . 2_566 ?
O2 Na1 O3 69.76(6) . . ?
O2 Na1 O4 149.04(8) . . ?
O2 Na1 O5 82.00(7) . . ?
O3 Na1 P1 65.98(4) . 2_566 ?
O3 Na1 Na1 128.19(6) . 2_566 ?
O3 Na1 O5 78.97(6) . . ?
O4 Na1 P1 99.31(6) . 2_566 ?
O4 Na1 Na1 104.14(6) . 2_566 ?
O4 Na1 O3 96.56(7) . . ?
O4 Na1 O5 67.89(7) . . ?
O5 Na1 P1 141.29(5) . 2_566 ?
O5 Na1 Na1 152.84(6) . 2_566 ?
P1 O1 Na1 124.00(9) . 2_566 ?
P1 O1 Na1 140.98(10) . . ?
Na1 O1 Na1 93.11(6) . 2_566 ?
C1 O2 Na1 126.7(2) . . ?
C1 O2 C2 113.7(2) . . ?
C2 O2 Na1 110.82(14) . . ?
C3 O3 Na1 110.99(13) . . ?
C3 O3 C4 110.94(18) . . ?
C4 O3 Na1 119.64(13) . . ?
C5 O4 Na1 120.29(17) . . ?
C6 O4 Na1 118.14(17) . . ?
C6 O4 C5 112.2(2) . . ?
C7 O5 Na1 103.37(18) . . ?
C7 O5 C8 111.3(2) . . ?
C8 O5 Na1 120.96(16) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 110.1 . . ?
O2 C2 H2B 110.1 . . ?
O2 C2 C3 107.8(2) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
O3 C3 C2 108.94(18) . . ?
O3 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.8 . . ?
O4 C6 H6B 109.8 . . ?
O4 C6 C7 109.2(2) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
O5 C7 C6 109.0(2) . . ?
O5 C7 H7A 109.9 . . ?
O5 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 Co1 69.38(11) . . ?
C11 C10 C100 135.38(18) . . ?
C14 C10 Co1 68.87(11) . . ?
C14 C10 C11 106.48(16) . . ?
C14 C10 C100 117.74(18) . . ?
C100 C10 Co1 131.36(14) . . ?
C10 C11 Co1 69.30(11) . . ?
C10 C11 C110 133.52(17) . . ?
C12 C11 Co1 68.91(11) . . ?
C12 C11 C10 105.99(17) . . ?
C12 C11 C110 120.35(18) . . ?
C110 C11 Co1 129.28(14) . . ?
Co1 C12 H12 125.6 . . ?
C11 C12 Co1 70.08(11) . . ?
C11 C12 H12 124.4 . . ?
C13 C12 Co1 71.51(11) . . ?
C13 C12 C11 111.12(17) . . ?
C13 C12 H12 124.4 . . ?
C12 C13 Co1 68.73(11) . . ?
C12 C13 C14 105.80(17) . . ?
C12 C13 C130 128.93(18) . . ?
C14 C13 Co1 68.24(11) . . ?
C14 C13 C130 124.90(19) . . ?
C130 C13 Co1 132.73(14) . . ?
Co1 C14 H14 125.2 . . ?
C10 C14 Co1 70.33(11) . . ?
C10 C14 H14 124.7 . . ?
C13 C14 Co1 71.34(11) . . ?
C13 C14 C10 110.60(18) . . ?
C13 C14 H14 124.7 . . ?
C10 C100 C103 107.31(16) . . ?
C101 C100 C10 110.15(18) . . ?
C101 C100 C103 108.49(19) . . ?
C102 C100 C10 115.20(18) . . ?
C102 C100 C101 106.2(2) . . ?
C102 C100 C103 109.3(2) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C11 C110 C111 109.91(18) . . ?
C11 C110 C113 114.00(17) . . ?
C112 C110 C11 110.65(18) . . ?
C112 C110 C111 106.4(2) . . ?
C112 C110 C113 110.03(18) . . ?
C113 C110 C111 105.44(18) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C13 C130 C131 112.01(18) . . ?
C13 C130 C132 110.01(19) . . ?
C13 C130 C133 107.76(16) . . ?
C131 C130 C132 109.5(2) . . ?
C131 C130 C133 109.27(19) . . ?
C132 C130 C133 108.25(19) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.2667(6) . ?
Co1 P3 2.2281(6) . ?
Co1 P4 2.2669(6) . ?
Co1 C10 2.0675(18) . ?
Co1 C11 2.069(2) . ?
Co1 C12 2.0528(19) . ?
Co1 C13 2.0891(19) . ?
Co1 C14 2.0479(19) . ?
P1 H1 1.30(3) . ?
P1 P2 2.1659(7) . ?
P1 P4 2.1676(7) . ?
P1 O1 1.5200(15) . ?
P2 P3 2.1984(8) . ?
P3 P4 2.1938(8) . ?
Na1 Na1 3.3688(16) 2_566 ?
Na1 O1 2.2987(17) . ?
Na1 O1 2.3414(18) 2_566 ?
Na1 O2 2.3760(19) . ?
Na1 O3 2.4815(16) . ?
Na1 O4 2.3829(19) . ?
Na1 O5 2.586(2) . ?
O2 C1 1.369(4) . ?
O2 C2 1.423(3) . ?
O3 C3 1.416(3) . ?
O3 C4 1.424(3) . ?
O4 C5 1.422(4) . ?
O4 C6 1.416(4) . ?
O5 C7 1.413(3) . ?
O5 C8 1.418(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.459(3) . ?
C10 C14 1.435(3) . ?
C10 C100 1.540(3) . ?
C11 C12 1.444(3) . ?
C11 C110 1.539(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(3) . ?
C13 C14 1.430(3) . ?
C13 C130 1.517(3) . ?
C14 H14 0.9500 . ?
C100 C101 1.532(3) . ?
C100 C102 1.524(3) . ?
C100 C103 1.541(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C110 C111 1.546(3) . ?
C110 C112 1.535(3) . ?
C110 C113 1.542(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C130 C131 1.525(3) . ?
C130 C132 1.535(3) . ?
C130 C133 1.542(3) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C10 C11 C12 -59.45(13) . . . . ?
Co1 C10 C11 C110 125.1(2) . . . . ?
Co1 C10 C14 C13 60.17(14) . . . . ?
Co1 C10 C100 C101 49.8(3) . . . . ?
Co1 C10 C100 C102 -70.3(3) . . . . ?
Co1 C10 C100 C103 167.76(16) . . . . ?
Co1 C11 C12 C13 -59.89(14) . . . . ?
Co1 C11 C110 C111 -85.3(2) . . . . ?
Co1 C11 C110 C112 157.46(17) . . . . ?
Co1 C11 C110 C113 32.8(3) . . . . ?
Co1 C12 C13 C14 -58.43(13) . . . . ?
Co1 C12 C13 C130 128.4(2) . . . . ?
Co1 C13 C14 C10 -59.57(13) . . . . ?
Co1 C13 C130 C131 -44.7(3) . . . . ?
Co1 C13 C130 C132 77.2(3) . . . . ?
Co1 C13 C130 C133 -164.97(17) . . . . ?
P2 P1 O1 Na1 -177.85(6) . . . 2_566 ?
P2 P1 O1 Na1 22.7(2) . . . . ?
P4 P1 O1 Na1 134.18(13) . . . . ?
P4 P1 O1 Na1 -66.39(13) . . . 2_566 ?
Na1 O2 C2 C3 -53.9(2) . . . . ?
Na1 O3 C3 C2 -39.1(2) . . . . ?
Na1 O4 C6 C7 28.1(3) . . . . ?
Na1 O5 C7 C6 58.5(2) . . . . ?
O2 C2 C3 O3 62.9(2) . . . . ?
O4 C6 C7 O5 -60.8(3) . . . . ?
C1 O2 C2 C3 156.1(3) . . . . ?
C4 O3 C3 C2 -174.67(19) . . . . ?
C5 O4 C6 C7 174.8(2) . . . . ?
C8 O5 C7 C6 -170.2(2) . . . . ?
C10 C11 C12 Co1 59.70(13) . . . . ?
C10 C11 C12 C13 -0.2(2) . . . . ?
C10 C11 C110 C111 176.3(2) . . . . ?
C10 C11 C110 C112 59.0(3) . . . . ?
C10 C11 C110 C113 -65.6(3) . . . . ?
C11 C10 C14 Co1 -59.46(13) . . . . ?
C11 C10 C14 C13 0.7(2) . . . . ?
C11 C10 C100 C101 152.8(2) . . . . ?
C11 C10 C100 C102 32.7(3) . . . . ?
C11 C10 C100 C103 -89.3(3) . . . . ?
C11 C12 C13 Co1 59.05(14) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C13 C130 -172.52(19) . . . . ?
C12 C11 C110 C111 1.3(3) . . . . ?
C12 C11 C110 C112 -116.0(2) . . . . ?
C12 C11 C110 C113 119.4(2) . . . . ?
C12 C13 C14 Co1 58.74(13) . . . . ?
C12 C13 C14 C10 -0.8(2) . . . . ?
C12 C13 C130 C131 -141.1(2) . . . . ?
C12 C13 C130 C132 -19.2(3) . . . . ?
C12 C13 C130 C133 98.6(3) . . . . ?
C14 C10 C11 Co1 59.13(13) . . . . ?
C14 C10 C11 C12 -0.3(2) . . . . ?
C14 C10 C11 C110 -175.8(2) . . . . ?
C14 C10 C100 C101 -35.6(2) . . . . ?
C14 C10 C100 C102 -155.7(2) . . . . ?
C14 C10 C100 C103 82.3(2) . . . . ?
C14 C13 C130 C131 46.9(3) . . . . ?
C14 C13 C130 C132 168.9(2) . . . . ?
C14 C13 C130 C133 -73.3(3) . . . . ?
C100 C10 C11 Co1 -128.6(2) . . . . ?
C100 C10 C11 C12 172.0(2) . . . . ?
C100 C10 C11 C110 -3.5(4) . . . . ?
C100 C10 C14 Co1 126.67(16) . . . . ?
C100 C10 C14 C13 -173.16(16) . . . . ?
C110 C11 C12 Co1 -124.10(17) . . . . ?
C110 C11 C12 C13 176.01(17) . . . . ?
C130 C13 C14 Co1 -127.76(19) . . . . ?
C130 C13 C14 C10 172.67(18) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.6268 0.7960 11.3969 0.9663 -0.2316 -0.1125
0.1436 -0.9407 10.8657 0.9560 -0.2294 0.1831
-2.6161 5.8393 2.8383 0.1254 -0.0293 -0.9917
1.5996 -4.0619 6.9983 0.6863 -0.1651 0.7083
2.2907 -5.8954 -4.4517 -0.2466 0.1180 0.9619
-0.9610 -0.3542 -11.2059 -0.8990 0.4284 -0.0911
-4.2425 -2.0316 6.5485 0.8200 0.5638 -0.0989
4.4859 1.2353 -6.5919 -0.8029 -0.5519 0.2252
-2.4455 -4.9571 5.1528 0.7385 0.5083 0.4430
4.6168 -2.5450 -5.3951 -0.5584 -0.3832 0.7358
2.4058 4.9965 -5.1129 -0.7349 -0.5059 -0.4516
5.7028 0.1086 -0.4389 -0.2872 -0.8099 0.5114
4.5296 4.6432 0.5812 -0.3276 -0.9266 -0.1845
-5.4193 -2.7219 -0.1173 0.3301 0.9325 -0.1465
1.8575 6.0960 6.4353 0.2290 -0.7698 -0.5959
4.9659 -0.1075 5.3530 0.2462 -0.8324 0.4965
