#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:57:27 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303802 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575633.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_1575633
loop_
_publ_author_name
'Patwal, Ananta'
'Rana, Rajanikanta'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Modulating axial anisotropy in tetrahedral Co(II) phosphonate single-ion
 magnets through N-donor ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15259
_journal_page_last               15270
_journal_paper_doi               10.1039/d5dt01461a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H60 Co N4 O8 P2'
_chemical_formula_sum            'C44 H60 Co N4 O8 P2'
_chemical_formula_weight         893.83
_chemical_name_systematic        RM_ANN_158
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-03 deposited with the CCDC.	2025-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.138(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.665(5)
_cell_length_b                   10.1074(15)
_cell_length_c                   22.703(5)
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.151
_cell_measurement_theta_min      2.744
_cell_volume                     4705.2(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75470
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.208
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.5939
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1658 before and 0.1245 after correction.
The Ratio of minimum to maximum transmission is 0.7924.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.758
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0852P)²+14.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6871
_reflns_number_total             8243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01461a2.cif
_cod_data_source_block           rm_ann_158_0m
_cod_depositor_comments
'Adding full bibliography for 1575632--1575634.cif.'
_cod_original_cell_volume        4705.3(17)
_cod_database_code               1575633
_shelx_shelxl_version_number     2018/3
_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   0.897
_shelx_estimated_absorpt_t_min   0.710
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.85 with sigma of 0.01
 C13-H4
 1.913567 with sigma of 0.02
 Co1-H4
 3.010179 with sigma of 0.02
3. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C32(H32), C35(H35)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), C3(H3), C4(H4B), C5(H5), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C28(H28), C29(H29), C30(H30), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C)
5.d Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.43403(3) 0.42016(5) 0.64866(2) 0.02326(17) Uani 1 1 d D . . . .
P1 P 0.33876(5) 0.65030(10) 0.62268(4) 0.0222(2) Uani 1 1 d . . . . .
P2 P 0.52235(5) 0.61314(10) 0.73657(4) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.37763(13) 0.5438(3) 0.59515(12) 0.0248(6) Uani 1 1 d . . . . .
O3 O 0.37543(13) 0.7767(3) 0.63682(12) 0.0271(6) Uani 1 1 d . . . . .
O2 O 0.27016(13) 0.6759(3) 0.58282(12) 0.0267(6) Uani 1 1 d . . . . .
O4 O 0.36971(14) 0.5075(3) 0.71634(12) 0.0272(6) Uani 1 1 d D . . . .
H4 H 0.3831(11) 0.556(3) 0.7470(10) 0.041 Uiso 1 1 d D U . . .
O5 O 0.51270(13) 0.4870(3) 0.70000(12) 0.0276(6) Uani 1 1 d . . . . .
O8 O 0.51223(15) 0.7586(3) 0.63955(12) 0.0349(7) Uani 1 1 d . . . . .
H8 H 0.473903 0.762103 0.648178 0.052 Uiso 1 1 calc R U . . .
O6 O 0.58289(13) 0.5950(3) 0.78825(12) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.46253(13) 0.6647(3) 0.76013(12) 0.0264(6) Uani 1 1 d . . . . .
N1 N 0.47377(17) 0.3486(3) 0.57479(15) 0.0297(8) Uani 1 1 d . . . . .
N2 N 0.48118(18) 0.3028(4) 0.47992(15) 0.0347(9) Uani 1 1 d . . . . .
H2 H 0.473449 0.306759 0.440955 0.042 Uiso 1 1 calc R U . . .
N3 N 0.41475(17) 0.2383(3) 0.68285(15) 0.0280(8) Uani 1 1 d . . . . .
N4 N 0.39583(18) 0.0217(3) 0.68545(16) 0.0332(8) Uani 1 1 d . . . . .
H4A H 0.385734 -0.058722 0.672644 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2585(2) 0.7341(5) 0.5262(2) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.2557(2) 0.6497(8) 0.4770(2) 0.0616(16) Uani 1 1 d . U . . .
C3 C 0.2416(3) 0.7064(7) 0.4204(3) 0.0672(15) Uani 1 1 d . U . . .
H3 H 0.239794 0.653623 0.385643 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2308(4) 0.8371(8) 0.4169(4) 0.082(2) Uani 1 1 d . U . . .
H4B H 0.223625 0.875179 0.378360 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2294(3) 0.9202(7) 0.4643(3) 0.0734(18) Uani 1 1 d . U . . .
H5 H 0.218767 1.010936 0.458091 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2440(2) 0.8698(5) 0.5234(3) 0.0507(14) Uani 1 1 d . . . . .
C7 C 0.2394(3) 0.9486(7) 0.5794(4) 0.078(2) Uani 1 1 d . U . . .
H7 H 0.277854 0.925260 0.608779 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1776(3) 0.9095(6) 0.6062(3) 0.0686(18) Uani 1 1 d . . . . .
H8A H 0.139100 0.936303 0.579197 0.103 Uiso 1 1 calc R U . . .
H8B H 0.177234 0.953841 0.644515 0.103 Uiso 1 1 calc R U . . .
H8C H 0.176985 0.813458 0.611888 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2400(4) 1.0989(8) 0.5699(4) 0.086(2) Uani 1 1 d . U . . .
H9A H 0.276826 1.122723 0.548667 0.129 Uiso 1 1 calc R U . . .
H9B H 0.244420 1.143740 0.608441 0.129 Uiso 1 1 calc R U . . .
H9C H 0.199139 1.126143 0.546444 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2591(3) 0.4996(8) 0.4854(3) 0.083(2) Uani 1 1 d . U . . .
H10 H 0.291324 0.480799 0.520979 0.100 Uiso 1 1 calc R U . . .
C11 C 0.1923(3) 0.4498(6) 0.4987(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.159912 0.464740 0.464022 0.115 Uiso 1 1 calc R U . . .
H11B H 0.179439 0.497947 0.532858 0.115 Uiso 1 1 calc R U . . .
H11C H 0.195019 0.355047 0.507724 0.115 Uiso 1 1 calc R U . . .
C12 C 0.2799(4) 0.4212(8) 0.4332(4) 0.092(2) Uani 1 1 d . U . . .
H12A H 0.294957 0.333242 0.446874 0.137 Uiso 1 1 calc R U . . .
H12B H 0.315369 0.468063 0.417147 0.137 Uiso 1 1 calc R U . . .
H12C H 0.242714 0.412266 0.402176 0.137 Uiso 1 1 calc R U . . .
C13 C 0.31107(19) 0.5731(4) 0.68831(18) 0.0266(9) Uani 1 1 d D . . . .
C14 C 0.2858(2) 0.6719(5) 0.7302(2) 0.0404(11) Uani 1 1 d . . . . .
H14A H 0.320133 0.736033 0.743341 0.061 Uiso 1 1 calc R U . . .
H14B H 0.272994 0.625109 0.764794 0.061 Uiso 1 1 calc R U . . .
H14C H 0.247904 0.718291 0.709665 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2611(2) 0.4629(5) 0.6707(2) 0.0385(11) Uani 1 1 d . . . . .
H15A H 0.219767 0.502371 0.653227 0.058 Uiso 1 1 calc R U . . .
H15B H 0.253943 0.411713 0.705949 0.058 Uiso 1 1 calc R U . . .
H15C H 0.277626 0.404317 0.641543 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5208(2) 0.2498(4) 0.57188(18) 0.0277(9) Uani 1 1 d . . . . .
C17 C 0.5603(2) 0.1840(5) 0.6170(2) 0.0408(11) Uani 1 1 d . . . . .
H17 H 0.558293 0.204353 0.657545 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6022(3) 0.0882(5) 0.6007(2) 0.0489(13) Uani 1 1 d . . . . .
H18 H 0.629633 0.042085 0.630547 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6052(2) 0.0576(5) 0.5405(2) 0.0469(13) Uani 1 1 d . . . . .
H19 H 0.634383 -0.009317 0.530821 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5670(2) 0.1220(5) 0.4955(2) 0.0406(11) Uani 1 1 d . . . . .
H20 H 0.568858 0.101045 0.454975 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5253(2) 0.2197(4) 0.51248(18) 0.0308(9) Uani 1 1 d . . . . .
C22 C 0.4522(2) 0.3764(4) 0.51854(18) 0.0309(9) Uani 1 1 d . . . . .
H22 H 0.419821 0.441157 0.506868 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5573(2) 0.7419(4) 0.69336(18) 0.0301(9) Uani 1 1 d . . . . .
C24 C 0.5656(3) 0.8707(4) 0.7286(2) 0.0420(11) Uani 1 1 d . . . . .
H24A H 0.599110 0.858826 0.762713 0.063 Uiso 1 1 calc R U . . .
H24B H 0.524197 0.894606 0.742537 0.063 Uiso 1 1 calc R U . . .
H24C H 0.579010 0.941234 0.703054 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6214(2) 0.6970(5) 0.6722(2) 0.0429(12) Uani 1 1 d . . . . .
H25A H 0.635382 0.762893 0.644770 0.064 Uiso 1 1 calc R U . . .
H25B H 0.614797 0.611650 0.651892 0.064 Uiso 1 1 calc R U . . .
H25C H 0.654921 0.687828 0.706483 0.064 Uiso 1 1 calc R U . . .
C26 C 0.58239(19) 0.5081(4) 0.83682(18) 0.0269(9) Uani 1 1 d . . . . .
C27 C 0.6129(2) 0.3840(4) 0.8331(2) 0.0340(10) Uani 1 1 d . . . . .
C28 C 0.6151(2) 0.3013(5) 0.8820(2) 0.0426(12) Uani 1 1 d . . . . .
H28 H 0.635140 0.216885 0.880881 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5885(2) 0.3399(5) 0.9327(2) 0.0459(12) Uani 1 1 d . . . . .
H29 H 0.589747 0.281360 0.965552 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5603(2) 0.4630(5) 0.9352(2) 0.0379(11) Uani 1 1 d . . . . .
H30 H 0.542801 0.488332 0.970306 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5566(2) 0.5516(4) 0.88770(18) 0.0288(9) Uani 1 1 d . . . . .
C32 C 0.5265(2) 0.6882(4) 0.89373(18) 0.0311(9) Uani 1 1 d . . . . .
H32 H 0.531965 0.739947 0.857142 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4531(2) 0.6782(5) 0.89859(19) 0.0361(10) Uani 1 1 d . . . . .
H33A H 0.430905 0.635599 0.862862 0.054 Uiso 1 1 calc R U . . .
H33B H 0.435136 0.767045 0.902452 0.054 Uiso 1 1 calc R U . . .
H33C H 0.446396 0.625416 0.933553 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5614(2) 0.7638(5) 0.9476(2) 0.0475(13) Uani 1 1 d . . . . .
H34A H 0.553848 0.718437 0.984259 0.071 Uiso 1 1 calc R U . . .
H34B H 0.544189 0.854138 0.947912 0.071 Uiso 1 1 calc R U . . .
H34C H 0.608303 0.766928 0.944770 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6444(2) 0.3467(5) 0.7781(2) 0.0436(12) Uani 1 1 d . . . . .
H35 H 0.615536 0.381086 0.742821 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6509(4) 0.1968(6) 0.7699(3) 0.076(2) Uani 1 1 d . . . . .
H36A H 0.685436 0.162510 0.799419 0.114 Uiso 1 1 calc R U . . .
H36B H 0.661868 0.178497 0.729932 0.114 Uiso 1 1 calc R U . . .
H36C H 0.609488 0.153668 0.775081 0.114 Uiso 1 1 calc R U . . .
C37 C 0.7115(3) 0.4140(7) 0.7787(3) 0.0654(18) Uani 1 1 d . . . . .
H37A H 0.706587 0.509932 0.782584 0.098 Uiso 1 1 calc R U . . .
H37B H 0.729125 0.394274 0.741508 0.098 Uiso 1 1 calc R U . . .
H37C H 0.741421 0.380555 0.812240 0.098 Uiso 1 1 calc R U . . .
C38 C 0.42149(19) 0.1975(4) 0.74256(18) 0.0265(9) Uani 1 1 d . . . . .
C39 C 0.4383(2) 0.2685(4) 0.7949(2) 0.0338(10) Uani 1 1 d . . . . .
H39 H 0.445893 0.361177 0.794450 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4435(2) 0.1981(5) 0.8474(2) 0.0405(11) Uani 1 1 d . . . . .
H40 H 0.454655 0.243890 0.883827 0.049 Uiso 1 1 calc R U . . .
C41 C 0.4326(2) 0.0606(5) 0.8488(2) 0.0433(12) Uani 1 1 d . . . . .
H41 H 0.437053 0.016021 0.885872 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4157(2) -0.0104(5) 0.7975(2) 0.0400(11) Uani 1 1 d . . . . .
H42 H 0.408334 -0.103111 0.798130 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4101(2) 0.0612(4) 0.7445(2) 0.0295(9) Uani 1 1 d . . . . .
C44 C 0.4004(2) 0.1295(4) 0.6520(2) 0.0311(9) Uani 1 1 d . . . . .
H44 H 0.393905 0.127698 0.609801 0.037 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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Co1 O4 80.06(10) . . ?
O1 Co1 N1 89.21(12) . . ?
O1 Co1 N3 131.26(13) . . ?
O5 Co1 O1 120.72(11) . . ?
O5 Co1 O4 88.66(11) . . ?
O5 Co1 N1 102.32(13) . . ?
O5 Co1 N3 105.35(13) . . ?
N1 Co1 O4 167.56(12) . . ?
N3 Co1 O4 86.34(12) . . ?
N3 Co1 N1 96.19(14) . . ?
O1 P1 O2 110.87(15) . . ?
O1 P1 C13 105.43(17) . . ?
O3 P1 O1 114.31(16) . . ?
O3 P1 O2 111.77(16) . . ?
O3 P1 C13 112.88(18) . . ?
O2 P1 C13 100.58(17) . . ?
O5 P2 O6 109.80(15) . . ?
O5 P2 C23 109.68(18) . . ?
O6 P2 C23 98.53(17) . . ?
O7 P2 O5 115.33(16) . . ?
O7 P2 O6 112.24(15) . . ?
O7 P2 C23 109.96(19) . . ?
P1 O1 Co1 119.14(15) . . ?
C1 O2 P1 128.4(3) . . ?
Co1 O4 H4 126.3(17) . . ?
C13 O4 Co1 113.4(2) . . ?
C13 O4 H4 104.9(16) . . ?
P2 O5 Co1 130.12(17) . . ?
C23 O8 H8 109.5 . . ?
C26 O6 P2 123.9(2) . . ?
C16 N1 Co1 129.0(3) . . ?
C22 N1 Co1 125.5(3) . . ?
C22 N1 C16 104.9(3) . . ?
C21 N2 H2 126.1 . . ?
C22 N2 H2 126.1 . . ?
C22 N2 C21 107.7(3) . . ?
C38 N3 Co1 128.7(3) . . ?
C44 N3 Co1 126.0(3) . . ?
C44 N3 C38 104.9(3) . . ?
C43 N4 H4A 126.5 . . ?
C44 N4 H4A 126.5 . . ?
C44 N4 C43 107.0(3) . . ?
C2 C1 O2 117.3(5) . . ?
C2 C1 C6 124.9(5) . . ?
C6 C1 O2 117.4(5) . . ?
C1 C2 C3 117.7(7) . . ?
C1 C2 C10 120.6(5) . . ?
C3 C2 C10 121.3(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.1(7) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4B 117.4 . . ?
C3 C4 C5 125.2(8) . . ?
C5 C4 H4B 117.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 114.1(6) . . ?
C1 C6 C7 120.8(5) . . ?
C5 C6 C7 124.9(6) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 109.9(5) . . ?
C6 C7 C9 113.6(7) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 109.4(6) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.7 . . ?
C2 C10 C11 108.8(5) . . ?
C2 C10 C12 115.5(7) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 109.2(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 P1 102.8(2) . . ?
O4 C13 C14 111.0(3) . . ?
O4 C13 C15 106.2(3) . . ?
C14 C13 P1 113.3(3) . . ?
C14 C13 C15 111.6(4) . . ?
C15 C13 P1 111.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 130.6(4) . . ?
C17 C16 C21 120.1(4) . . ?
C21 C16 N1 109.3(4) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 121.7 . . ?
C19 C20 C21 116.6(4) . . ?
C21 C20 H20 121.7 . . ?
N2 C21 C16 105.4(4) . . ?
N2 C21 C20 132.1(4) . . ?
C20 C21 C16 122.5(4) . . ?
N1 C22 N2 112.7(4) . . ?
N1 C22 H22 123.6 . . ?
N2 C22 H22 123.6 . . ?
O8 C23 P2 106.3(3) . . ?
O8 C23 C24 111.1(4) . . ?
O8 C23 C25 105.1(3) . . ?
C24 C23 P2 110.6(3) . . ?
C24 C23 C25 111.7(4) . . ?
C25 C23 P2 111.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 O6 117.4(4) . . ?
C31 C26 O6 119.3(4) . . ?
C31 C26 C27 123.2(4) . . ?
C26 C27 C35 120.6(4) . . ?
C28 C27 C26 117.3(4) . . ?
C28 C27 C35 122.1(4) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.1(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 C32 123.9(4) . . ?
C30 C31 C26 116.4(4) . . ?
C30 C31 C32 119.6(4) . . ?
C31 C32 H32 108.0 . . ?
C31 C32 C33 111.3(4) . . ?
C31 C32 C34 111.3(4) . . ?
C33 C32 H32 108.0 . . ?
C33 C32 C34 110.1(4) . . ?
C34 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35 107.3 . . ?
C27 C35 C36 113.4(5) . . ?
C27 C35 C37 111.0(4) . . ?
C36 C35 H35 107.3 . . ?
C36 C35 C37 110.1(5) . . ?
C37 C35 H35 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N3 130.9(4) . . ?
C39 C38 C43 120.3(4) . . ?
C43 C38 N3 108.7(4) . . ?
C38 C39 H39 121.5 . . ?
C40 C39 C38 117.1(4) . . ?
C40 C39 H39 121.5 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.1(5) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 121.8 . . ?
C41 C42 C43 116.4(4) . . ?
C43 C42 H42 121.8 . . ?
N4 C43 C38 105.5(4) . . ?
N4 C43 C42 131.7(4) . . ?
C42 C43 C38 122.7(4) . . ?
N3 C44 N4 113.8(4) . . ?
N3 C44 H44 123.1 . . ?
N4 C44 H44 123.1 . . ?
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 O1 2.011(3) . ?
Co1 O4 2.327(3) . ?
Co1 O5 1.997(3) . ?
Co1 N1 2.086(3) . ?
Co1 N3 2.054(3) . ?
P1 O1 1.523(3) . ?
P1 O3 1.500(3) . ?
P1 O2 1.605(3) . ?
P1 C13 1.835(4) . ?
P2 O5 1.521(3) . ?
P2 O6 1.616(3) . ?
P2 O7 1.500(3) . ?
P2 C23 1.831(4) . ?
O2 C1 1.407(5) . ?
O4 H4 0.869(10) . ?
O4 C13 1.457(5) . ?
O8 H8 0.8400 . ?
O8 C23 1.451(5) . ?
O6 C26 1.411(5) . ?
N1 C16 1.401(5) . ?
N1 C22 1.329(5) . ?
N2 H2 0.8800 . ?
N2 C21 1.384(5) . ?
N2 C22 1.346(5) . ?
N3 C38 1.407(5) . ?
N3 C44 1.318(5) . ?
N4 H4A 0.8800 . ?
N4 C43 1.394(6) . ?
N4 C44 1.338(6) . ?
C1 C2 1.400(8) . ?
C1 C6 1.404(7) . ?
C2 C3 1.404(9) . ?
C2 C10 1.530(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(10) . ?
C4 H4B 0.9500 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.431(9) . ?
C6 C7 1.513(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(10) . ?
C7 C9 1.535(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.533(11) . ?
C10 C12 1.530(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(6) . ?
C13 C15 1.538(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(6) . ?
C16 C21 1.397(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.526(6) . ?
C23 C25 1.533(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.410(6) . ?
C26 C31 1.402(6) . ?
C27 C28 1.386(7) . ?
C27 C35 1.524(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(6) . ?
C31 C32 1.528(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.538(6) . ?
C32 C34 1.543(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.535(7) . ?
C35 C37 1.544(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.395(6) . ?
C38 C43 1.400(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.408(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(6) . ?
C44 H44 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O7 0.869(10) 1.97(3) 2.592(4) 128(3) . yes
O8 H8 O3 0.84 2.02 2.826(4) 159.3 . yes
N2 H2 O8 0.88 2.00 2.802(5) 151.0 3_666 yes
N4 H4A O3 0.88 1.85 2.723(4) 169.9 1_545 yes
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 O4 C13 P1 -36.0(3) . . . . ?
Co1 O4 C13 C14 -157.5(3) . . . . ?
Co1 O4 C13 C15 81.1(3) . . . . ?
Co1 N1 C16 C17 -9.4(7) . . . . ?
Co1 N1 C16 C21 170.7(3) . . . . ?
Co1 N1 C22 N2 -171.4(3) . . . . ?
Co1 N3 C38 C39 5.0(6) . . . . ?
Co1 N3 C38 C43 -173.1(3) . . . . ?
Co1 N3 C44 N4 174.2(3) . . . . ?
P1 O2 C1 C2 91.0(5) . . . . ?
P1 O2 C1 C6 -95.4(4) . . . . ?
P2 O6 C26 C27 98.7(4) . . . . ?
P2 O6 C26 C31 -86.1(4) . . . . ?
O1 P1 O2 C1 -69.1(4) . . . . ?
O1 P1 C13 O4 45.9(3) . . . . ?
O1 P1 C13 C14 165.8(3) . . . . ?
O1 P1 C13 C15 -67.5(3) . . . . ?
O3 P1 O1 Co1 87.1(2) . . . . ?
O3 P1 O2 C1 59.8(4) . . . . ?
O3 P1 C13 O4 -79.6(3) . . . . ?
O3 P1 C13 C14 40.3(4) . . . . ?
O3 P1 C13 C15 167.1(3) . . . . ?
O2 P1 O1 Co1 -145.43(16) . . . . ?
O2 P1 C13 O4 161.2(2) . . . . ?
O2 P1 C13 C14 -78.9(3) . . . . ?
O2 P1 C13 C15 47.8(3) . . . . ?
O2 C1 C2 C3 177.6(4) . . . . ?
O2 C1 C2 C10 5.5(7) . . . . ?
O2 C1 C6 C5 -176.9(4) . . . . ?
O2 C1 C6 C7 -1.6(6) . . . . ?
O5 P2 O6 C26 -67.6(3) . . . . ?
O5 P2 C23 O8 57.7(3) . . . . ?
O5 P2 C23 C24 178.4(3) . . . . ?
O5 P2 C23 C25 -56.4(3) . . . . ?
O6 P2 O5 Co1 158.20(19) . . . . ?
O6 P2 C23 O8 172.4(3) . . . . ?
O6 P2 C23 C24 -66.9(3) . . . . ?
O6 P2 C23 C25 58.3(3) . . . . ?
O6 C26 C27 C28 177.0(4) . . . . ?
O6 C26 C27 C35 -0.5(6) . . . . ?
O6 C26 C31 C30 -177.1(4) . . . . ?
O6 C26 C31 C32 1.9(6) . . . . ?
O7 P2 O5 Co1 30.2(3) . . . . ?
O7 P2 O6 C26 62.1(3) . . . . ?
O7 P2 C23 O8 -70.1(3) . . . . ?
O7 P2 C23 C24 50.6(4) . . . . ?
O7 P2 C23 C25 175.8(3) . . . . ?
N1 C16 C17 C18 179.1(5) . . . . ?
N1 C16 C21 N2 0.8(5) . . . . ?
N1 C16 C21 C20 -178.2(4) . . . . ?
N3 C38 C39 C40 -177.4(4) . . . . ?
N3 C38 C43 N4 -0.7(4) . . . . ?
N3 C38 C43 C42 177.3(4) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C1 C2 C10 C11 77.8(6) . . . . ?
C1 C2 C10 C12 -159.0(5) . . . . ?
C1 C6 C7 C8 -71.2(6) . . . . ?
C1 C6 C7 C9 165.8(5) . . . . ?
C2 C1 C6 C5 -3.7(7) . . . . ?
C2 C1 C6 C7 171.5(5) . . . . ?
C2 C3 C4 C5 -3.2(11) . . . . ?
C3 C2 C10 C11 -94.1(7) . . . . ?
C3 C2 C10 C12 29.1(8) . . . . ?
C3 C4 C5 C6 3.9(12) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C4 C5 C6 C7 -175.4(6) . . . . ?
C5 C6 C7 C8 103.5(7) . . . . ?
C5 C6 C7 C9 -19.5(8) . . . . ?
C6 C1 C2 C3 4.5(8) . . . . ?
C6 C1 C2 C10 -167.7(5) . . . . ?
C10 C2 C3 C4 171.2(6) . . . . ?
C13 P1 O1 Co1 -37.4(2) . . . . ?
C13 P1 O2 C1 179.8(4) . . . . ?
C16 N1 C22 N2 0.5(5) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C16 C21 N2 -179.0(4) . . . . ?
C17 C16 C21 C20 1.9(7) . . . . ?
C17 C18 C19 C20 0.5(9) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 N2 179.8(5) . . . . ?
C19 C20 C21 C16 -1.5(7) . . . . ?
C21 N2 C22 N1 0.0(5) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
C22 N1 C16 C17 179.0(5) . . . . ?
C22 N1 C16 C21 -0.8(5) . . . . ?
C22 N2 C21 C16 -0.5(5) . . . . ?
C22 N2 C21 C20 178.4(5) . . . . ?
C23 P2 O5 Co1 -94.6(3) . . . . ?
C23 P2 O6 C26 177.8(3) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C26 C27 C35 C36 -157.4(5) . . . . ?
C26 C27 C35 C37 78.0(6) . . . . ?
C26 C31 C32 C33 114.1(4) . . . . ?
C26 C31 C32 C34 -122.7(5) . . . . ?
C27 C26 C31 C30 -2.2(6) . . . . ?
C27 C26 C31 C32 176.8(4) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C27 C35 C36 25.2(7) . . . . ?
C28 C27 C35 C37 -99.4(6) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C26 0.8(7) . . . . ?
C29 C30 C31 C32 -178.3(4) . . . . ?
C30 C31 C32 C33 -66.9(5) . . . . ?
C30 C31 C32 C34 56.3(5) . . . . ?
C31 C26 C27 C28 2.0(6) . . . . ?
C31 C26 C27 C35 -175.5(4) . . . . ?
C35 C27 C28 C29 177.2(4) . . . . ?
C38 N3 C44 N4 1.2(5) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C38 C43 N4 -179.0(4) . . . . ?
C39 C38 C43 C42 -1.0(7) . . . . ?
C39 C40 C41 C42 -0.6(8) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C41 C42 C43 N4 178.1(5) . . . . ?
C41 C42 C43 C38 0.7(7) . . . . ?
C43 N4 C44 N3 -1.6(5) . . . . ?
C43 C38 C39 C40 0.5(6) . . . . ?
C44 N3 C38 C39 177.8(4) . . . . ?
C44 N3 C38 C43 -0.3(4) . . . . ?
C44 N4 C43 C38 1.3(5) . . . . ?
C44 N4 C43 C42 -176.4(5) . . . . ?
