#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:47:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346683.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_4346683
loop_
_publ_author_name
'Zaręba, Jan K'
'Białek, Michał J'
'Janczak, Jan'
'Nyk, Marcin'
'Zoń, Jerzy'
'Samoć, Marek'
_publ_section_title
;
 Beyond Single-Wavelength SHG Measurements: Spectrally-Resolved SHG
 Studies of Tetraphosphonate Ester Coordination Polymers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10568
_journal_page_last               10575
_journal_paper_doi               10.1021/acs.inorgchem.5b01939
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C123 H168 Cl12 Co6 O40 P12'
_chemical_formula_sum            'C123 H168 Cl12 Co6 O40 P12'
_chemical_formula_weight         3437.19
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.790(3)
_cell_length_b                   13.234(2)
_cell_length_c                   30.305(3)
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.61
_cell_volume                     8185.0(19)
_computing_cell_refinement
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_data_collection
;
Oxford Diffraction Poland (2008). CrysAlis CCD, Version 171.32.6
;
_computing_data_reduction
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       ω-scan
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56166
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2008). CrysAlis Red, Version 171.32.6
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.39
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(21)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         19584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2003
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+7.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                9854
_reflns_number_total             19584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b01939_si_002.cif
_cod_data_source_block           1Cl
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346683
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'
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
Co1 Co 0.505554(18) 1.02849(3) 0.747227(13) 0.04059(11) Uani 1 1 d .
O1W O 0.41332(10) 1.02445(18) 0.70573(7) 0.0604(7) Uani 1 1 d .
O2W O 0.59771(10) 1.03342(18) 0.78962(7) 0.0606(7) Uani 1 1 d .
C1 C 0.33020(13) 0.5296(2) 0.65576(9) 0.0488(8) Uani 1 1 d .
C11 C 0.38260(14) 0.6097(2) 0.65927(9) 0.0489(9) Uani 1 1 d .
C12 C 0.37914(15) 0.7017(2) 0.67754(10) 0.0462(9) Uani 1 1 d .
H12 H 0.3399 0.7212 0.6854 0.055 Uiso 1 1 calc R
C13 C 0.43041(15) 0.7680(2) 0.68507(11) 0.0517(10) Uani 1 1 d .
H13 H 0.4252 0.8312 0.6973 0.062 Uiso 1 1 calc R
C14 C 0.49039(14) 0.7415(2) 0.67457(10) 0.0505(9) Uani 1 1 d .
C15 C 0.49579(16) 0.6482(2) 0.65571(11) 0.0535(10) Uani 1 1 d .
H15 H 0.5348 0.6296 0.6472 0.064 Uiso 1 1 calc R
C16 C 0.44365(15) 0.5820(3) 0.64931(11) 0.0539(10) Uani 1 1 d .
H16 H 0.4489 0.5176 0.6382 0.065 Uiso 1 1 calc R
P11 P 0.55579(5) 0.82876(8) 0.68525(3) 0.0618(3) Uani 1 1 d .
O11 O 0.54462(11) 0.90970(16) 0.71457(8) 0.0587(7) Uani 1 1 d .
O12 O 0.57181(17) 0.8603(2) 0.64039(10) 0.0999(12) Uani 1 1 d .
C121 C 0.5355(4) 0.9348(5) 0.6151(2) 0.116(3) Uani 1 1 d .
H12A H 0.5387 0.9962 0.6329 0.174 Uiso 1 1 calc R
H12B H 0.4899 0.9143 0.6090 0.174 Uiso 1 1 calc R
C122 C 0.5549(4) 0.9572(6) 0.5733(2) 0.112(4) Uani 1 1 d .
H12C H 0.6017 0.9521 0.5769 0.168 Uiso 1 1 calc R
H12D H 0.5413 1.0245 0.5641 0.168 Uiso 1 1 calc R
H12E H 0.5347 0.9099 0.5509 0.168 Uiso 1 1 calc R
O13 O 0.61422(12) 0.7588(3) 0.70431(14) 0.0975(14) Uani 1 1 d .
C131 C 0.6737(2) 0.7805(3) 0.7068(3) 0.111(4) Uani 1 1 d .
H13A H 0.6844 0.8336 0.7290 0.167 Uiso 1 1 calc R
H13B H 0.6783 0.8091 0.6780 0.167 Uiso 1 1 calc R
C132 C 0.7248(2) 0.6996(4) 0.7182(2) 0.174(3) Uani 1 1 d .
H13C H 0.7076 0.6366 0.7053 0.262 Uiso 1 1 calc R
H13D H 0.7366 0.6927 0.7502 0.262 Uiso 1 1 calc R
H13E H 0.7629 0.7177 0.7063 0.262 Uiso 1 1 calc R
C21 C 0.26436(14) 0.5731(2) 0.66421(10) 0.0499(9) Uani 1 1 d .
C22 C 0.23019(14) 0.5362(2) 0.69522(10) 0.0511(9) Uani 1 1 d .
H22 H 0.2478 0.4834 0.7139 0.061 Uiso 1 1 calc R
C23 C 0.16986(17) 0.5760(2) 0.69942(12) 0.0600(11) Uani 1 1 d .
H23 H 0.1468 0.5474 0.7198 0.072 Uiso 1 1 calc R
C24 C 0.14387(15) 0.6573(2) 0.67377(11) 0.0489(10) Uani 1 1 d .
C25 C 0.17803(17) 0.6961(2) 0.64196(11) 0.0575(11) Uani 1 1 d .
H25 H 0.1614 0.7509 0.6242 0.069 Uiso 1 1 calc R
C26 C 0.23678(16) 0.6524(3) 0.63710(10) 0.0532(10) Uani 1 1 d .
H26 H 0.2583 0.6769 0.6151 0.064 Uiso 1 1 calc R
P21 P 0.06779(5) 0.70569(7) 0.68157(4) 0.0681(3) Uani 1 1 d .
O21 O 0.02868(10) 0.63131(17) 0.69950(7) 0.0548(7) Uani 1 1 d .
O22 O 0.07806(16) 0.7987(2) 0.7113(2) 0.093(2) Uani 1 1 d .
C221 C 0.1127(4) 0.8456(3) 0.7257(2) 0.124(4) Uani 1 1 d .
H22A H 0.1362 0.8590 0.7016 0.186 Uiso 1 1 calc R
H22B H 0.1414 0.8018 0.7463 0.186 Uiso 1 1 calc R
C222 C 0.1184(4) 0.9436(3) 0.7504(2) 0.126(5) Uani 1 1 d .
H22C H 0.0918 0.9936 0.7326 0.189 Uiso 1 1 calc R
H22D H 0.1633 0.9652 0.7562 0.189 Uiso 1 1 calc R
H22E H 0.1039 0.9351 0.7784 0.189 Uiso 1 1 calc R
O23 O 0.03650(14) 0.7475(3) 0.63515(13) 0.0784(13) Uani 1 1 d .
C231 C -0.0057(3) 0.7721(7) 0.6068(2) 0.113(4) Uani 1 1 d .
H23A H -0.0375 0.8044 0.6218 0.170 Uiso 1 1 calc R
H23B H -0.0259 0.7098 0.5942 0.170 Uiso 1 1 calc R
C232 C -0.0020(4) 0.8320(6) 0.5709(2) 0.120(4) Uani 1 1 d .
H23C H 0.0364 0.8738 0.5777 0.180 Uiso 1 1 calc R
H23D H -0.0403 0.8740 0.5642 0.180 Uiso 1 1 calc R
H23E H 0.0005 0.7905 0.5453 0.180 Uiso 1 1 calc R
C31 C 0.31025(16) 0.4796(2) 0.60910(10) 0.0505(9) Uani 1 1 d .
C32 C 0.33106(16) 0.5175(2) 0.57140(9) 0.0509(9) Uani 1 1 d .
H32 H 0.3596 0.5722 0.5749 0.061 Uiso 1 1 calc R
C33 C 0.31083(17) 0.4768(3) 0.52869(11) 0.0605(11) Uani 1 1 d .
H33 H 0.3242 0.5049 0.5038 0.073 Uiso 1 1 calc R
C34 C 0.27018(18) 0.3934(2) 0.52445(11) 0.0572(11) Uani 1 1 d .
C35 C 0.24943(17) 0.3533(2) 0.56066(10) 0.0567(11) Uani 1 1 d .
H35 H 0.2233 0.2958 0.5574 0.068 Uiso 1 1 calc R
C36 C 0.26740(17) 0.3983(2) 0.60184(11) 0.0535(10) Uani 1 1 d .
H36 H 0.2503 0.3734 0.6259 0.064 Uiso 1 1 calc R
P31 P 0.25055(6) 0.33549(8) 0.46992(3) 0.0747(4) Uani 1 1 d .
O31 O 0.24687(19) 0.4057(2) 0.43230(8) 0.0847(14) Uani 1 1 d .
O32 O 0.18846(15) 0.2691(2) 0.46947(10) 0.0993(11) Uani 1 1 d .
C321 C 0.1260(3) 0.3115(5) 0.4581(2) 0.118(3) Uani 1 1 d .
H32A H 0.1149 0.3222 0.4259 0.177 Uiso 1 1 calc R
H32B H 0.1251 0.3763 0.4729 0.177 Uiso 1 1 calc R
C322 C 0.0778(3) 0.2427(6) 0.4722(2) 0.117(3) Uani 1 1 d .
H32C H 0.0776 0.1795 0.4566 0.176 Uiso 1 1 calc R
H32D H 0.0350 0.2726 0.4652 0.176 Uiso 1 1 calc R
H32E H 0.0895 0.2312 0.5040 0.176 Uiso 1 1 calc R
O33 O 0.30366(16) 0.2542(2) 0.46698(8) 0.0891(10) Uani 1 1 d .
C331 C 0.3215(2) 0.1778(3) 0.50008(15) 0.0942(17) Uani 1 1 d .
H33A H 0.3375 0.2096 0.5289 0.141 Uiso 1 1 calc R
H33B H 0.2828 0.1390 0.5027 0.141 Uiso 1 1 calc R
C332 C 0.3697(3) 0.1117(5) 0.4903(2) 0.109(3) Uani 1 1 d .
H33C H 0.3557 0.0838 0.4608 0.163 Uiso 1 1 calc R
H33D H 0.3764 0.0580 0.5121 0.163 Uiso 1 1 calc R
H33E H 0.4099 0.1480 0.4915 0.163 Uiso 1 1 calc R
C41 C 0.35747(14) 0.4490(2) 0.69183(10) 0.0511(9) Uani 1 1 d .
C42 C 0.37675(15) 0.3533(2) 0.68251(11) 0.0497(10) Uani 1 1 d .
H42 H 0.3715 0.3323 0.6528 0.060 Uiso 1 1 calc R
C43 C 0.40373(15) 0.2880(2) 0.71645(10) 0.0485(9) Uani 1 1 d .
H43 H 0.4163 0.2237 0.7091 0.058 Uiso 1 1 calc R
C44 C 0.41237(15) 0.3152(2) 0.76052(10) 0.0442(9) Uani 1 1 d .
C45 C 0.39352(17) 0.4115(3) 0.77069(11) 0.0573(11) Uani 1 1 d .
H45 H 0.3979 0.4309 0.8006 0.069 Uiso 1 1 calc R
C46 C 0.36870(16) 0.4785(3) 0.73753(10) 0.0545(11) Uani 1 1 d .
H46 H 0.3591 0.5441 0.7451 0.065 Uiso 1 1 calc R
P41 P 0.44510(5) 0.22497(7) 0.80221(3) 0.0545(3) Uani 1 1 d .
O41 O 0.48397(12) 0.14998(17) 0.78572(7) 0.0646(8) Uani 1 1 d .
O42 O 0.47719(15) 0.2804(2) 0.84489(8) 0.0914(11) Uani 1 1 d .
C421 C 0.5348(2) 0.3337(4) 0.84561(17) 0.1081(19) Uani 1 1 d .
H42A H 0.5293 0.3818 0.8210 0.162 Uiso 1 1 calc R
H42B H 0.5701 0.2878 0.8426 0.162 Uiso 1 1 calc R
C422 C 0.5505(4) 0.3891(5) 0.89096(19) 0.129(3) Uani 1 1 d .
H42C H 0.5601 0.3406 0.9149 0.193 Uiso 1 1 calc R
H42D H 0.5134 0.4291 0.8948 0.193 Uiso 1 1 calc R
H42E H 0.5877 0.4323 0.8915 0.193 Uiso 1 1 calc R
O43 O 0.38519(14) 0.1673(2) 0.81742(10) 0.0906(11) Uani 1 1 d .
C431 C 0.3398(3) 0.2114(5) 0.83802(19) 0.104(2) Uani 1 1 d .
H43A H 0.3106 0.2530 0.8167 0.157 Uiso 1 1 calc R
H43B H 0.3614 0.2545 0.8623 0.157 Uiso 1 1 calc R
C432 C 0.3025(3) 0.1332(5) 0.8558(2) 0.116(3) Uani 1 1 d .
H43C H 0.2819 0.0901 0.8317 0.174 Uiso 1 1 calc R
H43D H 0.2696 0.1642 0.8696 0.174 Uiso 1 1 calc R
H43E H 0.3314 0.0939 0.8777 0.174 Uiso 1 1 calc R
C2 C 0.5000 1.0967(4) 1.0000 0.0526(15) Uani 1 2 d S
C51 C 0.49317(15) 1.0342(3) 0.95727(9) 0.0520(10) Uani 1 1 d .
C52 C 0.5142(2) 1.0673(3) 0.91968(11) 0.0733(13) Uani 1 1 d .
H52 H 0.5371 1.1279 0.9211 0.088 Uiso 1 1 calc R
C53 C 0.50287(18) 1.0149(3) 0.88000(10) 0.0652(11) Uani 1 1 d .
H53 H 0.5180 1.0403 0.8552 0.078 Uiso 1 1 calc R
C54 C 0.46944(15) 0.9254(2) 0.87654(11) 0.0487(10) Uani 1 1 d .
C55 C 0.44634(19) 0.8901(3) 0.91255(11) 0.0699(13) Uani 1 1 d .
H55 H 0.4218 0.8309 0.9100 0.081 Uiso 1 1 calc R
C56 C 0.45870(17) 0.9407(3) 0.95267(12) 0.0692(12) Uani 1 1 d .
H56 H 0.4443 0.9135 0.9774 0.083 Uiso 1 1 calc R
P51 P 0.45697(5) 0.86099(8) 0.82386(3) 0.0626(3) Uani 1 1 d .
O51 O 0.46680(12) 0.92321(18) 0.78616(7) 0.0631(8) Uani 1 1 d .
O52 O 0.5017(2) 0.7679(2) 0.83296(11) 0.0917(16) Uani 1 1 d .
C521 C 0.5391(2) 0.7281(4) 0.8088(3) 0.105(4) Uani 1 1 d .
H52A H 0.5581 0.7852 0.7959 0.158 Uiso 1 1 calc R
H52B H 0.5093 0.6967 0.7841 0.158 Uiso 1 1 calc R
C522 C 0.5946(3) 0.6539(5) 0.8205(3) 0.112(6) Uani 1 1 d .
H52C H 0.6164 0.6467 0.7955 0.168 Uiso 1 1 calc R
H52D H 0.5777 0.5895 0.8274 0.168 Uiso 1 1 calc R
H52E H 0.6252 0.6780 0.8462 0.168 Uiso 1 1 calc R
O53 O 0.38952(19) 0.8143(3) 0.82032(11) 0.1017(15) Uani 1 1 d .
C531 C 0.34432(18) 0.8108(4) 0.7956(3) 0.109(5) Uani 1 1 d .
H53A H 0.3583 0.8041 0.7670 0.164 Uiso 1 1 calc R
H53B H 0.3257 0.8780 0.7956 0.164 Uiso 1 1 calc R
C532 C 0.2871(2) 0.7413(4) 0.7922(2) 0.120(3) Uani 1 1 d .
H53C H 0.3014 0.6778 0.8060 0.180 Uiso 1 1 calc R
H53D H 0.2681 0.7305 0.7611 0.180 Uiso 1 1 calc R
H53E H 0.2550 0.7708 0.8072 0.180 Uiso 1 1 calc R
C61 C 0.43708(18) 1.1601(3) 0.99229(11) 0.0593(11) Uani 1 1 d .
C62 C 0.37989(18) 1.1246(3) 1.00276(13) 0.0759(13) Uani 1 1 d .
H62 H 0.3805 1.0611 1.0159 0.091 Uiso 1 1 calc R
C63 C 0.3234(2) 1.1752(4) 0.99529(15) 0.0909(16) Uani 1 1 d .
H63 H 0.2867 1.1480 1.0043 0.109 Uiso 1 1 calc R
C64 C 0.3192(2) 1.2691(3) 0.97396(13) 0.0775(14) Uani 1 1 d .
C65 C 0.3737(2) 1.3048(4) 0.96080(13) 0.0849(15) Uani 1 1 d .
H65 H 0.3716 1.3652 0.9449 0.102 Uiso 1 1 calc R
C66 C 0.4311(2) 1.2539(3) 0.97042(13) 0.0801(14) Uani 1 1 d .
H66 H 0.4681 1.2822 0.9622 0.096 Uiso 1 1 calc R
P61 P 0.24543(6) 1.34068(11) 0.96496(4) 0.0935(4) Uani 1 1 d .
O61 O 0.24141(17) 1.4195(3) 0.93113(13) 0.0905(15) Uani 1 1 d .
O62 O 0.19138(15) 1.2572(3) 0.95549(13) 0.1044(14) Uani 1 1 d .
C621 C 0.1245(3) 1.2789(6) 0.9479(3) 0.106(4) Uani 1 1 d .
H62A H 0.1091 1.2963 0.9166 0.158 Uiso 1 1 calc R
H62B H 0.1165 1.3359 0.9662 0.158 Uiso 1 1 calc R
C622 C 0.0893(4) 1.1893(7) 0.9597(3) 0.107(5) Uani 1 1 d .
H62C H 0.0942 1.1349 0.9396 0.161 Uiso 1 1 calc R
H62D H 0.0437 1.2051 0.9571 0.161 Uiso 1 1 calc R
H62E H 0.1071 1.1694 0.9900 0.161 Uiso 1 1 calc R
O63 O 0.23624(18) 1.3929(3) 1.00803(12) 0.0913(15) Uani 1 1 d .
C631 C 0.2525(5) 1.3645(10) 1.0492(3) 0.100(6) Uani 1 1 d .
H63A H 0.2986 1.3469 1.0542 0.150 Uiso 1 1 calc R
H63B H 0.2288 1.3024 1.0520 0.150 Uiso 1 1 calc R
C632 C 0.2438(4) 1.4279(7) 1.0860(3) 0.113(5) Uani 1 1 d .
H63C H 0.2539 1.4966 1.0797 0.169 Uiso 1 1 calc R
H63D H 0.2725 1.4059 1.1129 0.169 Uiso 1 1 calc R
H63E H 0.1992 1.4238 1.0901 0.169 Uiso 1 1 calc R
Co2 Co 0.24297(2) 0.51146(4) 0.387115(15) 0.06358(16) Uani 1 1 d .
Cl1 Cl 0.23017(5) 0.43573(8) 0.31929(3) 0.0719(3) Uani 1 1 d .
Cl2 Cl 0.15041(7) 0.59905(11) 0.38986(4) 0.1276(5) Uani 1 1 d .
Cl3 Cl 0.33347(8) 0.60177(14) 0.41041(6) 0.1474(7) Uani 1 1 d .
Co3 Co 0.25037(3) 1.50927(6) 0.881974(19) 0.0878(2) Uani 1 1 d .
Cl4 Cl 0.17464(6) 1.63333(9) 0.87900(4) 0.0899(4) Uani 1 1 d .
Cl5 Cl 0.22714(8) 1.41948(14) 0.81872(6) 0.1400(7) Uani 1 1 d .
Cl6 Cl 0.35432(8) 1.5562(2) 0.89500(10) 0.1740(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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
O1W Co1 O51 85.06(9) . .
O1W Co1 O41 94.93(9) . 1_565
O51 Co1 O41 92.93(10) . 1_565
O1W Co1 O2W 179.23(9) . .
O51 Co1 O2W 94.63(9) . .
O41 Co1 O2W 84.37(9) 1_565 .
O1W Co1 O11 95.19(9) . .
O51 Co1 O11 89.56(10) . .
O41 Co1 O11 169.75(9) 1_565 .
O2W Co1 O11 85.51(9) . .
O1W Co1 O21 84.63(8) . 3
O51 Co1 O21 169.61(8) . 3
O41 Co1 O21 89.29(9) 1_565 3
O2W Co1 O21 95.69(9) . 3
O11 Co1 O21 90.04(9) . 3
C11 C1 C31 115.4(2) . .
C11 C1 C21 112.1(2) . .
C31 C1 C21 102.6(2) . .
C11 C1 C41 105.7(2) . .
C31 C1 C41 110.4(2) . .
C21 C1 C41 110.7(2) . .
C12 C11 C16 116.4(3) . .
C12 C11 C1 124.8(3) . .
C16 C11 C1 118.0(3) . .
C11 C12 C13 123.3(3) . .
C11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C14 120.3(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 118.1(3) . .
C15 C14 P11 122.9(2) . .
C13 C14 P11 119.1(2) . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 121.4(3) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
O11 P11 O12 115.90(17) . .
O11 P11 O13 114.98(18) . .
O12 P11 O13 102.0(2) . .
O11 P11 C14 113.00(15) . .
O12 P11 C14 107.97(16) . .
O13 P11 C14 101.46(16) . .
P11 O11 Co1 165.98(15) . .
C121 O12 P11 120.2(4) . .
O12 C121 C122 115.0(7) . .
O12 C121 H12A 108.5 . .
C122 C121 H12A 108.5 . .
O12 C121 H12B 108.5 . .
C122 C121 H12B 108.5 . .
H12A C121 H12B 107.5 . .
C121 C122 H12C 109.5 . .
C121 C122 H12D 109.5 . .
H12C C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12C C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C131 O13 P11 125.3(3) . .
O13 C131 C132 119.7(4) . .
O13 C131 H13A 107.4 . .
C132 C131 H13A 107.4 . .
O13 C131 H13B 107.4 . .
C132 C131 H13B 107.4 . .
H13A C131 H13B 106.9 . .
C131 C132 H13C 109.5 . .
C131 C132 H13D 109.5 . .
H13C C132 H13D 109.5 . .
C131 C132 H13E 109.5 . .
H13C C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
C22 C21 C26 117.7(3) . .
C22 C21 C1 124.8(3) . .
C26 C21 C1 117.5(3) . .
C21 C22 C23 121.6(3) . .
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C24 C23 C22 120.6(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 118.7(3) . .
C23 C24 P21 118.3(3) . .
C25 C24 P21 123.0(2) . .
C26 C25 C24 119.6(3) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C21 121.8(3) . .
C25 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
O21 P21 O22 110.7(2) . .
O21 P21 O23 114.75(16) . .
O22 P21 O23 103.9(2) . .
O21 P21 C24 112.68(15) . .
O22 P21 C24 110.28(17) . .
O23 P21 C24 104.01(18) . .
O21 P21 C221 120.6(2) . .
O23 P21 C221 106.7(2) . .
C24 P21 C221 95.3(2) . .
P21 O21 Co1 156.23(14) . 3_445
C221 O22 P21 141.3(5) . .
O22 C221 C222 138.7(8) . .
C222 C221 P21 161.6(6) . .
O22 C221 H22A 102.4 . .
C222 C221 H22A 102.4 . .
P21 C221 H22A 85.4 . .
O22 C221 H22B 102.4 . .
C222 C221 H22B 102.4 . .
P21 C221 H22B 91.4 . .
H22A C221 H22B 104.9 . .
C221 C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C222 H22E 109.5 . .
H22C C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C231 O23 P21 156.1(5) . .
O23 C231 C232 127.6(7) . .
O23 C231 H23A 105.4 . .
C232 C231 H23A 105.4 . .
O23 C231 H23B 105.4 . .
C232 C231 H23B 105.4 . .
H23A C231 H23B 106.0 . .
C231 C232 H23C 109.5 . .
C231 C232 H23D 109.5 . .
H23C C232 H23D 109.5 . .
C231 C232 H23E 109.5 . .
H23C C232 H23E 109.5 . .
H23D C232 H23E 109.5 . .
C36 C31 C32 116.1(3) . .
C36 C31 C1 122.0(3) . .
C32 C31 C1 121.8(3) . .
C31 C32 C33 122.6(3) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 117.8(3) . .
C34 C33 H33 121.1 . .
C32 C33 H33 121.1 . .
C35 C34 C33 121.3(3) . .
C35 C34 P31 121.6(3) . .
C33 C34 P31 117.0(3) . .
C34 C35 C36 119.5(3) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C31 122.5(3) . .
C35 C36 H36 118.7 . .
C31 C36 H36 118.7 . .
O31 P31 O33 109.09(19) . .
O31 P31 O32 115.54(19) . .
O33 P31 O32 101.85(17) . .
O31 P31 C34 114.55(16) . .
O33 P31 C34 107.96(15) . .
O32 P31 C34 106.90(17) . .
P31 O31 Co2 173.6(2) . .
C321 O32 P31 120.4(3) . .
O32 C321 C322 109.4(5) . .
O32 C321 H32A 109.8 . .
C322 C321 H32A 109.8 . .
O32 C321 H32B 109.8 . .
C322 C321 H32B 109.8 . .
H32A C321 H32B 108.3 . .
C321 C322 H32C 109.5 . .
C321 C322 H32D 109.5 . .
H32C C322 H32D 109.5 . .
C321 C322 H32E 109.5 . .
H32C C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
C331 O33 P31 122.9(3) . .
C332 C331 O33 113.3(5) . .
C332 C331 H33A 108.9 . .
O33 C331 H33A 108.9 . .
C332 C331 H33B 108.9 . .
O33 C331 H33B 108.9 . .
H33A C331 H33B 107.7 . .
C331 C332 H33C 109.5 . .
C331 C332 H33D 109.5 . .
H33C C332 H33D 109.5 . .
C331 C332 H33E 109.5 . .
H33C C332 H33E 109.5 . .
H33D C332 H33E 109.5 . .
C42 C41 C46 117.1(3) . .
C42 C41 C1 124.7(3) . .
C46 C41 C1 117.9(3) . .
C41 C42 C43 121.2(3) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C44 C43 C42 121.6(3) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C43 C44 C45 118.2(3) . .
C43 C44 P41 118.7(2) . .
C45 C44 P41 123.1(2) . .
C46 C45 C44 121.1(3) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C41 120.7(3) . .
C45 C46 H46 119.7 . .
C41 C46 H46 119.7 . .
O41 P41 O42 116.44(16) . .
O41 P41 O43 106.99(16) . .
O42 P41 O43 102.92(17) . .
O41 P41 C44 112.56(15) . .
O42 P41 C44 109.03(15) . .
O43 P41 C44 108.16(15) . .
P41 O41 Co1 158.07(16) . 1_545
C421 O42 P41 119.7(3) . .
O42 C421 C422 107.0(5) . .
O42 C421 H42A 110.3 . .
C422 C421 H42A 110.3 . .
O42 C421 H42B 110.3 . .
C422 C421 H42B 110.3 . .
H42A C421 H42B 108.6 . .
C421 C422 H42C 109.5 . .
C421 C422 H42D 109.5 . .
H42C C422 H42D 109.5 . .
C421 C422 H42E 109.5 . .
H42C C422 H42E 109.5 . .
H42D C422 H42E 109.5 . .
C431 O43 P41 125.0(4) . .
O43 C431 C432 109.3(5) . .
O43 C431 H43A 109.8 . .
C432 C431 H43A 109.8 . .
O43 C431 H43B 109.8 . .
C432 C431 H43B 109.8 . .
H43A C431 H43B 108.3 . .
C431 C432 H43C 109.5 . .
C431 C432 H43D 109.5 . .
H43C C432 H43D 109.5 . .
C431 C432 H43E 109.5 . .
H43C C432 H43E 109.5 . .
H43D C432 H43E 109.5 . .
C51 C2 C51 114.0(4) . 2_657
C51 C2 C61 111.46(18) . 2_657
C51 C2 C61 103.25(17) 2_657 2_657
C51 C2 C61 103.25(17) . .
C51 C2 C61 111.46(18) 2_657 .
C61 C2 C61 113.7(4) 2_657 .
C52 C51 C56 115.6(3) . .
C52 C51 C2 122.8(3) . .
C56 C51 C2 121.4(3) . .
C51 C52 C53 122.7(4) . .
C51 C52 H52 118.7 . .
C53 C52 H52 118.7 . .
C54 C53 C52 120.4(3) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C55 C54 C53 119.3(3) . .
C55 C54 P51 122.9(3) . .
C53 C54 P51 117.9(3) . .
C54 C55 C56 120.7(4) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C55 C56 C51 121.2(3) . .
C55 C56 H56 119.4 . .
C51 C56 H56 119.4 . .
O51 P51 O53 116.21(17) . .
O51 P51 O52 115.08(19) . .
O53 P51 O52 101.9(2) . .
O51 P51 C54 114.49(15) . .
O53 P51 C54 103.45(18) . .
O52 P51 C54 104.03(17) . .
P51 O51 Co1 161.93(15) . .
C521 O52 P51 129.9(4) . .
O52 C521 C522 131.1(7) . .
O52 C521 H52A 104.5 . .
C522 C521 H52A 104.5 . .
O52 C521 H52B 104.5 . .
C522 C521 H52B 104.5 . .
H52A C521 H52B 105.6 . .
C521 C522 H52C 109.5 . .
C521 C522 H52D 109.5 . .
H52C C522 H52D 109.5 . .
C521 C522 H52E 109.5 . .
H52C C522 H52E 109.5 . .
H52D C522 H52E 109.5 . .
C531 O53 P51 137.1(5) . .
O53 C531 C532 130.4(7) . .
O53 C531 H53A 104.7 . .
C532 C531 H53A 104.7 . .
O53 C531 H53B 104.7 . .
C532 C531 H53B 104.7 . .
H53A C531 H53B 105.7 . .
C531 C532 H53C 109.5 . .
C531 C532 H53D 109.5 . .
H53C C532 H53D 109.5 . .
C531 C532 H53E 109.5 . .
H53C C532 H53E 109.5 . .
H53D C532 H53E 109.5 . .
C62 C61 C66 114.2(4) . .
C62 C61 C2 122.0(3) . .
C66 C61 C2 123.5(3) . .
C63 C62 C61 124.3(4) . .
C63 C62 H62 117.8 . .
C61 C62 H62 117.8 . .
C62 C63 C64 120.0(4) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 117.7(4) . .
C65 C64 P61 120.9(3) . .
C63 C64 P61 121.3(3) . .
C66 C65 C64 121.1(4) . .
C66 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C65 C66 C61 122.5(4) . .
C65 C66 H66 118.8 . .
C61 C66 H66 118.8 . .
O61 P61 O63 106.3(2) . .
O61 P61 O62 115.8(2) . .
O63 P61 O62 106.0(2) . .
O61 P61 C64 115.0(2) . .
O63 P61 C64 110.85(19) . .
O62 P61 C64 102.7(2) . .
P61 O61 Co3 168.2(3) . .
C621 O62 P61 122.9(4) . .
O62 C621 C622 108.7(6) . .
O62 C621 H62A 110.0 . .
C622 C621 H62A 110.0 . .
O62 C621 H62B 110.0 . .
C622 C621 H62B 109.9 . .
H62A C621 H62B 108.3 . .
C621 C622 H62C 109.5 . .
C621 C622 H62D 109.5 . .
H62C C622 H62D 109.5 . .
C621 C622 H62E 109.5 . .
H62C C622 H62E 109.5 . .
H62D C622 H62E 109.5 . .
C631 O63 P61 130.4(6) . .
O63 C631 C632 122.4(10) . .
O63 C631 H63A 106.7 . .
C632 C631 H63A 106.7 . .
O63 C631 H63B 106.7 . .
C632 C631 H63B 106.7 . .
H63A C631 H63B 106.6 . .
C631 C632 H63C 109.5 . .
C631 C632 H63D 109.5 . .
H63C C632 H63D 109.5 . .
C631 C632 H63E 109.5 . .
H63C C632 H63E 109.5 . .
H63D C632 H63E 109.5 . .
O31 Co2 Cl3 104.07(11) . .
O31 Co2 Cl1 107.63(9) . .
Cl3 Co2 Cl1 118.22(6) . .
O31 Co2 Cl2 105.32(12) . .
Cl3 Co2 Cl2 112.74(6) . .
Cl1 Co2 Cl2 107.93(4) . .
O61 Co3 Cl6 105.56(13) . .
O61 Co3 Cl5 107.26(14) . .
Cl6 Co3 Cl5 110.34(10) . .
O61 Co3 Cl4 107.85(12) . .
Cl6 Co3 Cl4 116.88(8) . .
Cl5 Co3 Cl4 108.49(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.084(2) .
Co1 O51 2.084(2) .
Co1 O41 2.085(2) 1_565
Co1 O2W 2.094(2) .
Co1 O11 2.102(2) .
Co1 O21 2.107(2) 3
C1 C11 1.509(4) .
C1 C31 1.544(4) .
C1 C21 1.550(4) .
C1 C41 1.555(4) .
C11 C12 1.346(4) .
C11 C16 1.408(4) .
C12 C13 1.366(4) .
C12 H12 0.9300 .
C13 C14 1.390(4) .
C13 H13 0.9300 .
C14 C15 1.374(4) .
C14 P11 1.767(3) .
C15 C16 1.379(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
P11 O11 1.439(2) .
P11 O12 1.519(3) .
P11 O13 1.549(3) .
O12 C121 1.381(7) .
C121 C122 1.431(9) .
C121 H12A 0.9700 .
C121 H12B 0.9700 .
C122 H12C 0.9600 .
C122 H12D 0.9600 .
C122 H12E 0.9600 .
O13 C131 1.258(5) .
C131 C132 1.501(4) .
C131 H13A 0.9700 .
C131 H13B 0.9700 .
C132 H13C 0.9600 .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C21 C22 1.371(4) .
C21 C26 1.388(4) .
C22 C23 1.388(5) .
C22 H22 0.9300 .
C23 C24 1.376(4) .
C23 H23 0.9300 .
C24 C25 1.400(5) .
C24 P21 1.764(3) .
C25 C26 1.384(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
P21 O21 1.447(2) .
P21 O22 1.516(4) .
P21 O23 1.536(4) .
P21 C221 2.368(5) .
O21 Co1 2.107(2) 3_445
O22 C221 0.986(6) .
C221 C222 1.491(4) .
C221 H22A 0.9700 .
C221 H22B 0.9700 .
C222 H22C 0.9600 .
C222 H22D 0.9600 .
C222 H22E 0.9600 .
O23 C231 1.152(7) .
C231 C232 1.361(10) .
C231 H23A 0.9700 .
C231 H23B 0.9700 .
C232 H23C 0.9600 .
C232 H23D 0.9600 .
C232 H23E 0.9600 .
C31 C36 1.388(4) .
C31 C32 1.390(4) .
C32 C33 1.391(4) .
C32 H32 0.9300 .
C33 C34 1.381(5) .
C33 H33 0.9300 .
C34 C35 1.361(5) .
C34 P31 1.797(3) .
C35 C36 1.369(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
P31 O31 1.461(3) .
P31 O33 1.556(3) .
P31 O32 1.559(3) .
O31 Co2 1.949(3) .
O32 C321 1.396(6) .
C321 C322 1.476(9) .
C321 H32A 0.9700 .
C321 H32B 0.9700 .
C322 H32C 0.9600 .
C322 H32D 0.9600 .
C322 H32E 0.9600 .
O33 C331 1.423(5) .
C331 C332 1.403(8) .
C331 H33A 0.9700 .
C331 H33B 0.9700 .
C332 H33C 0.9600 .
C332 H33D 0.9600 .
C332 H33E 0.9600 .
C41 C42 1.373(4) .
C41 C46 1.415(4) .
C42 C43 1.379(4) .
C42 H42 0.9300 .
C43 C44 1.362(4) .
C43 H43 0.9300 .
C44 C45 1.385(5) .
C44 P41 1.777(3) .
C45 C46 1.365(4) .
C45 H45 0.9300 .
C46 H46 0.9300 .
P41 O41 1.429(2) .
P41 O42 1.525(3) .
P41 O43 1.602(3) .
O41 Co1 2.085(2) 1_545
O42 C421 1.386(5) .
C421 C422 1.537(7) .
C421 H42A 0.9700 .
C421 H42B 0.9700 .
C422 H42C 0.9600 .
C422 H42D 0.9600 .
C422 H42E 0.9600 .
O43 C431 1.359(6) .
C431 C432 1.456(8) .
C431 H43A 0.9700 .
C431 H43B 0.9700 .
C432 H43C 0.9600 .
C432 H43D 0.9600 .
C432 H43E 0.9600 .
C2 C51 1.520(4) .
C2 C51 1.520(4) 2_657
C2 C61 1.534(5) 2_657
C2 C61 1.534(4) .
C51 C52 1.368(5) .
C51 C56 1.422(5) .
C52 C53 1.370(5) .
C52 H52 0.9300 .
C53 C54 1.367(5) .
C53 H53 0.9300 .
C54 C55 1.356(5) .
C54 P51 1.784(3) .
C55 C56 1.369(5) .
C55 H55 0.9300 .
C56 H56 0.9300 .
P51 O51 1.454(3) .
P51 O53 1.518(4) .
P51 O52 1.536(4) .
O52 C521 1.278(7) .
C521 C522 1.506(4) .
C521 H52A 0.9700 .
C521 H52B 0.9700 .
C522 H52C 0.9600 .
C522 H52D 0.9600 .
C522 H52E 0.9600 .
O53 C531 1.085(6) .
C531 C532 1.491(4) .
C531 H53A 0.9700 .
C531 H53B 0.9700 .
C532 H53C 0.9600 .
C532 H53D 0.9600 .
C532 H53E 0.9600 .
C61 C62 1.370(5) .
C61 C66 1.402(5) .
C62 C63 1.334(5) .
C62 H62 0.9300 .
C63 C64 1.395(6) .
C63 H63 0.9300 .
C64 C65 1.355(6) .
C64 P61 1.779(4) .
C65 C66 1.354(6) .
C65 H65 0.9300 .
C66 H66 0.9300 .
P61 O61 1.454(4) .
P61 O63 1.521(4) .
P61 O62 1.563(4) .
O61 Co3 1.942(4) .
O62 C621 1.395(7) .
C621 C622 1.472(12) .
C621 H62A 0.9700 .
C621 H62B 0.9700 .
C622 H62C 0.9600 .
C622 H62D 0.9600 .
C622 H62E 0.9600 .
O63 C631 1.286(9) .
C631 C632 1.434(12) .
C631 H63A 0.9700 .
C631 H63B 0.9700 .
C632 H63C 0.9600 .
C632 H63D 0.9600 .
C632 H63E 0.9600 .
Co2 Cl3 2.2273(17) .
Co2 Cl1 2.2564(11) .
Co2 Cl2 2.2614(15) .
Co3 Cl6 2.210(2) .
Co3 Cl5 2.2285(18) .
Co3 Cl4 2.2646(14) .
