# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1922400'
loop_
_audit_author_name
_audit_author_address
lu
;wuhan institute of technology
China
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 N4 Ni O4, 2(C9 H13 O9 P3), 9(H2 O)'
_chemical_formula_sum            'C38 H70 N4 Ni O31 P6'
_chemical_formula_weight         1323.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5385(5)
_cell_length_b                   12.3978(6)
_cell_length_c                   22.3593(12)
_cell_angle_alpha                99.057(2)
_cell_angle_beta                 98.106(2)
_cell_angle_gamma                101.379(2)
_cell_volume                     2783.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6866
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29664
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10129
_reflns_number_gt                6960
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.3505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10129
_refine_ls_number_parameters     829
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6023(3) 0.6887(3) 0.10849(14) 0.0126(7) Uani 1 1 d . . . . .
C2 C 0.5436(3) 0.6889(3) 0.04868(14) 0.0145(7) Uani 1 1 d . . . . .
H2 H 0.5193 0.6210 0.0191 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5199(3) 0.7878(3) 0.03162(14) 0.0142(7) Uani 1 1 d . . . . .
C4 C 0.5569(3) 0.8859(3) 0.07569(14) 0.0157(7) Uani 1 1 d . . . . .
H4 H 0.5412 0.9536 0.0645 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6157(3) 0.8882(3) 0.13522(14) 0.0135(7) Uani 1 1 d . . . . .
C6 C 0.6367(3) 0.7884(3) 0.15135(14) 0.0135(7) Uani 1 1 d . . . . .
H6 H 0.6752 0.7885 0.1924 0.016 Uiso 1 1 calc R U . . .
C7 C 0.6349(3) 0.5833(3) 0.12672(15) 0.0145(7) Uani 1 1 d . . . . .
H7A H 0.7135 0.6057 0.1597 0.017 Uiso 1 1 calc R U . . .
H7B H 0.6590 0.5394 0.0908 0.017 Uiso 1 1 calc R U . . .
C8 C 0.4522(3) 0.7879(3) -0.03317(14) 0.0176(8) Uani 1 1 d . . . . .
H8A H 0.4752 0.7295 -0.0626 0.021 Uiso 1 1 calc R U . . .
H8B H 0.4851 0.8614 -0.0442 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6531(3) 0.9957(3) 0.18276(14) 0.0176(8) Uani 1 1 d . . . . .
H9A H 0.6667 1.0603 0.1616 0.021 Uiso 1 1 calc R U . . .
H9B H 0.7373 0.9980 0.2095 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8908(3) 0.8214(3) 0.38295(14) 0.0133(7) Uani 1 1 d . . . . .
C11 C 0.9529(3) 0.8116(3) 0.44080(14) 0.0159(7) Uani 1 1 d . . . . .
H11 H 0.9843 0.8768 0.4721 0.019 Uiso 1 1 calc R U . . .
C12 C 0.9696(3) 0.7090(3) 0.45336(14) 0.0149(7) Uani 1 1 d . . . . .
C13 C 0.9211(3) 0.6135(3) 0.40734(14) 0.0151(7) Uani 1 1 d . . . . .
H13 H 0.9306 0.5425 0.4158 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8592(3) 0.6206(3) 0.34927(14) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.8452(3) 0.7246(3) 0.33770(14) 0.0143(7) Uani 1 1 d . . . . .
H15 H 0.8038 0.7301 0.2981 0.017 Uiso 1 1 calc R U . . .
C16 C 0.8705(3) 0.9330(3) 0.36960(15) 0.0156(7) Uani 1 1 d . . . . .
H16A H 0.8491 0.9757 0.4067 0.019 Uiso 1 1 calc R U . . .
H16B H 0.7937 0.9194 0.3361 0.019 Uiso 1 1 calc R U . . .
C17 C 1.0387(3) 0.6980(3) 0.51532(14) 0.0178(8) Uani 1 1 d . . . . .
H17A H 0.9990 0.6244 0.5244 0.021 Uiso 1 1 calc R U . . .
H17B H 1.0242 0.7569 0.5473 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8025(3) 0.5161(3) 0.30089(14) 0.0148(7) Uani 1 1 d . . . . .
H18A H 0.7157 0.5219 0.2798 0.018 Uiso 1 1 calc R U . . .
H18B H 0.7879 0.4510 0.3217 0.018 Uiso 1 1 calc R U . . .
C19 C 0.1266(3) 0.2788(3) 0.11995(14) 0.0147(7) Uani 1 1 d . . . . .
H19 H 0.0895 0.3321 0.1428 0.018 Uiso 1 1 calc R U . . .
C20 C 0.0912(3) 0.2557(3) 0.05650(14) 0.0152(7) Uani 1 1 d . . . . .
H20 H 0.0326 0.2937 0.0367 0.018 Uiso 1 1 calc R U . . .
C21 C 0.1421(3) 0.1766(2) 0.02198(14) 0.0129(7) Uani 1 1 d . . . . .
C22 C 0.2288(3) 0.1253(3) 0.05406(14) 0.0153(7) Uani 1 1 d . . . . .
H22 H 0.2654 0.0701 0.0325 0.018 Uiso 1 1 calc R U . . .
C23 C 0.2612(3) 0.1549(3) 0.11707(14) 0.0150(7) Uani 1 1 d . . . . .
H23 H 0.3228 0.1206 0.1378 0.018 Uiso 1 1 calc R U . . .
C24 C 0.0511(3) 0.0097(3) -0.13960(15) 0.0195(8) Uani 1 1 d . . . . .
H24 H 0.0386 -0.0653 -0.1608 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0893(3) 0.0359(3) -0.07658(14) 0.0165(7) Uani 1 1 d . . . . .
H25 H 0.1053 -0.0205 -0.0542 0.020 Uiso 1 1 calc R U . . .
C26 C 0.1043(3) 0.1458(3) -0.04586(14) 0.0137(7) Uani 1 1 d . . . . .
C27 C 0.0828(3) 0.2265(3) -0.08031(14) 0.0182(8) Uani 1 1 d . . . . .
H27 H 0.0927 0.3021 -0.0605 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0472(3) 0.1963(3) -0.14308(15) 0.0200(8) Uani 1 1 d . . . . .
H28 H 0.0335 0.2515 -0.1668 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3768(3) 0.2261(3) 0.37287(14) 0.0170(8) Uani 1 1 d . . . . .
H29 H 0.4138 0.1754 0.3480 0.020 Uiso 1 1 calc R U . . .
C30 C 0.4138(3) 0.2430(3) 0.43577(14) 0.0156(7) Uani 1 1 d . . . . .
H30 H 0.4739 0.2040 0.4534 0.019 Uiso 1 1 calc R U . . .
C31 C 0.3629(3) 0.3172(3) 0.47305(14) 0.0138(7) Uani 1 1 d . . . . .
C32 C 0.2732(3) 0.3702(3) 0.44453(14) 0.0170(8) Uani 1 1 d . . . . .
H32 H 0.2354 0.4216 0.4684 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2397(3) 0.3472(3) 0.38092(14) 0.0163(7) Uani 1 1 d . . . . .
H33 H 0.1771 0.3828 0.3621 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4611(3) 0.4723(3) 0.63707(15) 0.0211(8) Uani 1 1 d . . . . .
H34 H 0.4747 0.5463 0.6598 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4202(3) 0.4504(3) 0.57415(15) 0.0189(8) Uani 1 1 d . . . . .
H35 H 0.4033 0.5090 0.5536 0.023 Uiso 1 1 calc R U . . .
C36 C 0.4037(3) 0.3426(3) 0.54078(14) 0.0138(7) Uani 1 1 d . . . . .
C37 C 0.4288(3) 0.2588(3) 0.57294(15) 0.0209(8) Uani 1 1 d . . . . .
H37 H 0.4195 0.1845 0.5514 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4668(4) 0.2843(3) 0.63572(15) 0.0256(9) Uani 1 1 d . . . . .
H38 H 0.4827 0.2273 0.6577 0.031 Uiso 1 1 calc R U . . .
N1 N 0.2105(3) 0.2297(2) 0.15099(11) 0.0130(6) Uani 1 1 d . . . . .
N2 N 0.0316(3) 0.0907(2) -0.17088(12) 0.0182(7) Uani 1 1 d D . . . .
H2E H 0.011(3) 0.072(3) -0.2100(13) 0.022 Uiso 1 1 d D U . . .
N3 N 0.2912(3) 0.2775(2) 0.34463(11) 0.0122(6) Uani 1 1 d . . . . .
N4 N 0.4817(3) 0.3894(3) 0.66603(13) 0.0238(7) Uani 1 1 d D . . . .
H4E H 0.498(4) 0.406(3) 0.7049(13) 0.029 Uiso 1 1 d D U . . .
Ni1 Ni 0.24976(4) 0.25511(3) 0.24779(2) 0.01077(11) Uani 1 1 d . . . . .
O1 O 0.5632(2) 0.39492(17) 0.16828(9) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.4584(2) 0.55464(17) 0.20619(9) 0.0166(5) Uani 1 1 d . . . . .
O3 O 0.3930(2) 0.44677(19) 0.09658(11) 0.0206(5) Uani 1 1 d D . . . .
H3C H 0.343(3) 0.487(3) 0.0939(16) 0.025 Uiso 1 1 d D U . . .
O4 O 0.3970(2) 0.98770(17) 0.18930(9) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.5692(2) 1.11952(19) 0.27348(10) 0.0256(6) Uani 1 1 d . . . . .
O6 O 0.5335(3) 0.9149(2) 0.26961(11) 0.0264(6) Uani 1 1 d D . . . .
H6C H 0.475(3) 0.860(2) 0.2533(16) 0.032 Uiso 1 1 d D U . . .
O7 O 0.2451(2) 0.8570(2) 0.00494(10) 0.0229(6) Uani 1 1 d D . . . .
H7C H 0.237(4) 0.841(3) 0.0378(9) 0.028 Uiso 1 1 d D U . . .
O8 O 0.2224(2) 0.78877(19) -0.10413(10) 0.0221(6) Uani 1 1 d D . . . .
H8C H 0.209(4) 0.739(2) -0.1337(12) 0.026 Uiso 1 1 d D U . . .
O9 O 0.2215(2) 0.64669(18) -0.03257(10) 0.0222(6) Uani 1 1 d . . . . .
O10 O 1.0518(2) 0.95093(18) 0.29376(9) 0.0175(5) Uani 1 1 d . . . . .
O11 O 1.1213(3) 1.0488(2) 0.40533(11) 0.0245(6) Uani 1 1 d D . . . .
H11C H 1.173(3) 1.010(3) 0.4069(17) 0.029 Uiso 1 1 d D U . . .
O12 O 0.9722(2) 1.12369(18) 0.33453(11) 0.0251(6) Uani 1 1 d . . . . .
O13 O 1.2628(3) 0.6686(2) 0.57817(11) 0.0252(6) Uani 1 1 d D . . . .
H13C H 1.241(3) 0.702(3) 0.6068(11) 0.030 Uiso 1 1 d D U . . .
O14 O 1.2806(2) 0.82458(19) 0.51521(11) 0.0259(6) Uani 1 1 d . . . . .
O15 O 1.2323(3) 0.6164(2) 0.46881(11) 0.0307(7) Uani 1 1 d D . . . .
H15C H 1.237(4) 0.631(3) 0.4344(11) 0.037 Uiso 1 1 d D U . . .
O16 O 1.0207(2) 0.44913(18) 0.26922(10) 0.0208(5) Uani 1 1 d . . . . .
O17 O 0.9329(2) 0.58976(17) 0.21397(10) 0.0181(5) Uani 1 1 d . . . . .
O18 O 0.8068(2) 0.38684(18) 0.19526(10) 0.0185(5) Uani 1 1 d D . . . .
H18C H 0.731(2) 0.395(3) 0.1862(15) 0.022 Uiso 1 1 d D U . . .
O19 O 0.2628(2) 0.42495(18) 0.25284(10) 0.0162(5) Uani 1 1 d D . . . .
H19C H 0.311(2) 0.461(2) 0.2336(14) 0.019 Uiso 1 1 d D U . . .
H19D H 0.1911(19) 0.443(3) 0.2485(15) 0.019 Uiso 1 1 d D U . . .
O20 O 0.0501(2) 0.23257(18) 0.24799(10) 0.0154(5) Uani 1 1 d D . . . .
H20C H 0.019(3) 0.2877(19) 0.2535(14) 0.018 Uiso 1 1 d D U . . .
H20D H 0.028(3) 0.194(2) 0.2733(13) 0.018 Uiso 1 1 d D U . . .
O21 O 0.2295(2) 0.08611(17) 0.24200(10) 0.0172(5) Uani 1 1 d D . . . .
H21C H 0.190(3) 0.050(2) 0.2635(13) 0.021 Uiso 1 1 d D U . . .
H21D H 0.281(3) 0.052(2) 0.2272(14) 0.021 Uiso 1 1 d D U . . .
O22 O 0.4500(2) 0.28444(19) 0.24958(10) 0.0158(5) Uani 1 1 d D . . . .
H22C H 0.483(3) 0.232(2) 0.2536(14) 0.019 Uiso 1 1 d D U . . .
H22D H 0.481(3) 0.319(2) 0.2251(13) 0.019 Uiso 1 1 d D U . . .
O23 O 0.7969(2) 0.24610(19) 0.32587(11) 0.0244(6) Uani 1 1 d D . . . .
H23C H 0.728(2) 0.198(2) 0.3051(11) 0.029 Uiso 1 1 d D U . . .
H23D H 0.851(2) 0.204(2) 0.3315(12) 0.029 Uiso 1 1 d D U . . .
O24 O 0.1418(2) 0.7542(2) 0.27484(12) 0.0275(6) Uani 1 1 d D . . . .
H24C H 0.117(3) 0.8109(18) 0.2882(15) 0.033 Uiso 1 1 d D U . . .
H24D H 0.073(3) 0.706(2) 0.2569(16) 0.033 Uiso 1 1 d D U . . .
O25 O 0.4524(3) 1.0026(2) 0.59662(12) 0.0310(6) Uani 1 1 d D . . . .
H25C H 0.398(3) 0.947(2) 0.5763(13) 0.037 Uiso 1 1 d D U . . .
H25D H 0.453(4) 1.003(3) 0.6330(8) 0.037 Uiso 1 1 d D U . . .
O26 O 0.2179(3) 0.6259(2) 0.35607(12) 0.0351(7) Uani 1 1 d D . . . .
H26C H 0.223(4) 0.6913(15) 0.3512(17) 0.042 Uiso 1 1 d D U . . .
H26D H 0.155(3) 0.583(2) 0.3324(16) 0.042 Uiso 1 1 d D U . . .
O27 O 0.2377(2) 0.8213(2) 0.11005(10) 0.0233(6) Uani 1 1 d D . . . .
H27C H 0.252(3) 0.7629(16) 0.1162(11) 0.028 Uiso 1 1 d D U . . .
H27D H 0.289(3) 0.8743(17) 0.1350(10) 0.028 Uiso 1 1 d D U . . .
O28 O 1.2875(3) 0.9224(3) 0.41437(14) 0.0478(8) Uani 1 1 d D . . . .
H28C H 1.367(2) 0.946(4) 0.4136(18) 0.057 Uiso 1 1 d D U . . .
H28D H 1.285(4) 0.895(3) 0.4460(14) 0.057 Uiso 1 1 d D U . . .
O29 O 0.3560(3) 0.7402(2) 0.22213(15) 0.0415(8) Uani 1 1 d D . . . .
H29C H 0.373(4) 0.679(2) 0.2131(18) 0.050 Uiso 1 1 d D U . . .
H29D H 0.288(3) 0.735(3) 0.2361(18) 0.050 Uiso 1 1 d D U . . .
O30 O 0.9825(3) 0.5251(2) 0.09615(12) 0.0310(6) Uani 1 1 d D . . . .
H30C H 0.973(4) 0.544(3) 0.1311(9) 0.037 Uiso 1 1 d D U . . .
H30D H 0.926(3) 0.471(2) 0.0779(14) 0.037 Uiso 1 1 d D U . . .
O31 O 0.2319(2) 0.5775(2) 0.07830(12) 0.0287(6) Uani 1 1 d D . . . .
H31C H 0.230(3) 0.592(3) 0.0437(10) 0.034 Uiso 1 1 d D U . . .
H31D H 0.155(2) 0.561(3) 0.0840(15) 0.034 Uiso 1 1 d D U . . .
P1 P 0.50709(9) 0.49269(7) 0.15313(4) 0.01246(19) Uani 1 1 d . . . . .
P2 P 0.52950(9) 1.00864(7) 0.22983(4) 0.0158(2) Uani 1 1 d . . . . .
P3 P 0.27659(9) 0.76241(7) -0.04027(4) 0.0158(2) Uani 1 1 d . . . . .
P4 P 1.00954(9) 1.01785(7) 0.34767(4) 0.0142(2) Uani 1 1 d . . . . .
P5 P 1.21343(9) 0.70973(7) 0.51966(4) 0.0175(2) Uani 1 1 d . . . . .
P6 P 0.90252(9) 0.48915(7) 0.24361(4) 0.01389(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.390(4) . ?
C1 C2 1.393(4) . ?
C1 C7 1.515(4) . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 C8 1.523(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C9 1.514(4) . ?
C6 H6 0.9500 . ?
C7 P1 1.806(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 P3 1.795(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 P2 1.802(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.396(4) . ?
C10 C11 1.400(4) . ?
C10 C16 1.508(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 C17 1.511(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C18 1.509(4) . ?
C15 H15 0.9500 . ?
C16 P4 1.803(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 P5 1.805(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 P6 1.802(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N1 1.344(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C26 1.481(4) . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 N1 1.345(4) . ?
C23 H23 0.9500 . ?
C24 N2 1.342(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9500 . ?
C28 N2 1.326(4) . ?
C28 H28 0.9500 . ?
C29 N3 1.347(4) . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C36 1.480(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 N3 1.337(4) . ?
C33 H33 0.9500 . ?
C34 N4 1.333(4) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(4) . ?
C37 C38 1.372(4) . ?
C37 H37 0.9500 . ?
C38 N4 1.339(4) . ?
C38 H38 0.9500 . ?
N1 Ni1 2.106(2) . ?
N2 H2E 0.85(3) . ?
N3 Ni1 2.110(2) . ?
N4 H4E 0.85(3) . ?
Ni1 O21 2.045(2) . ?
Ni1 O22 2.063(2) . ?
Ni1 O19 2.067(2) . ?
Ni1 O20 2.068(2) . ?
O1 P1 1.513(2) . ?
O2 P1 1.517(2) . ?
O3 P1 1.563(2) . ?
O3 H3C 0.796(18) . ?
O4 P2 1.505(2) . ?
O5 P2 1.501(2) . ?
O6 P2 1.574(2) . ?
O6 H6C 0.821(18) . ?
O7 P3 1.544(2) . ?
O7 H7C 0.801(15) . ?
O8 P3 1.569(2) . ?
O8 H8C 0.810(18) . ?
O9 P3 1.484(2) . ?
O10 P4 1.524(2) . ?
O11 P4 1.560(2) . ?
O11 H11C 0.797(18) . ?
O12 P4 1.502(2) . ?
O13 P5 1.538(2) . ?
O13 H13C 0.791(15) . ?
O14 P5 1.485(2) . ?
O15 P5 1.553(3) . ?
O15 H15C 0.823(18) . ?
O16 P6 1.503(2) . ?
O17 P6 1.503(2) . ?
O18 P6 1.597(2) . ?
O18 H18C 0.822(18) . ?
O19 H19C 0.821(17) . ?
O19 H19D 0.824(17) . ?
O20 H20C 0.814(17) . ?
O20 H20D 0.827(17) . ?
O21 H21C 0.808(17) . ?
O21 H21D 0.823(17) . ?
O22 H22C 0.803(16) . ?
O22 H22D 0.808(17) . ?
O23 H23C 0.861(17) . ?
O23 H23D 0.850(16) . ?
O24 H24C 0.825(17) . ?
O24 H24D 0.847(18) . ?
O25 H25C 0.827(18) . ?
O25 H25D 0.812(17) . ?
O26 H26C 0.826(17) . ?
O26 H26D 0.821(18) . ?
O27 H27C 0.796(16) . ?
O27 H27D 0.834(16) . ?
O28 H28C 0.836(18) . ?
O28 H28D 0.835(18) . ?
O29 H29C 0.816(18) . ?
O29 H29D 0.814(18) . ?
O30 H30C 0.809(17) . ?
O30 H30D 0.812(18) . ?
O31 H31C 0.818(17) . ?
O31 H31D 0.825(17) . ?

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
C6 C1 C2 119.1(3) . . ?
C6 C1 C7 119.6(3) . . ?
C2 C1 C7 121.2(3) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C8 120.6(3) . . ?
C2 C3 C8 121.0(3) . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C9 121.1(3) . . ?
C6 C5 C9 120.3(3) . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C1 C7 P1 116.4(2) . . ?
C1 C7 H7A 108.2 . . ?
P1 C7 H7A 108.2 . . ?
C1 C7 H7B 108.2 . . ?
P1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
C3 C8 P3 112.4(2) . . ?
C3 C8 H8A 109.1 . . ?
P3 C8 H8A 109.1 . . ?
C3 C8 H8B 109.1 . . ?
P3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C5 C9 P2 112.4(2) . . ?
C5 C9 H9A 109.1 . . ?
P2 C9 H9A 109.1 . . ?
C5 C9 H9B 109.1 . . ?
P2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C11 118.3(3) . . ?
C15 C10 C16 120.3(3) . . ?
C11 C10 C16 121.4(3) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 C17 121.7(3) . . ?
C13 C12 C17 119.5(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C18 120.7(3) . . ?
C13 C14 C18 120.4(3) . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C10 C16 P4 114.7(2) . . ?
C10 C16 H16A 108.6 . . ?
P4 C16 H16A 108.6 . . ?
C10 C16 H16B 108.6 . . ?
P4 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C12 C17 P5 113.4(2) . . ?
C12 C17 H17A 108.9 . . ?
P5 C17 H17A 108.9 . . ?
C12 C17 H17B 108.9 . . ?
P5 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C14 C18 P6 115.1(2) . . ?
C14 C18 H18A 108.5 . . ?
P6 C18 H18A 108.5 . . ?
C14 C18 H18B 108.5 . . ?
P6 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N1 C19 C20 123.5(3) . . ?
N1 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 117.1(3) . . ?
C20 C21 C26 121.8(3) . . ?
C22 C21 C26 121.0(3) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C23 C22 123.6(3) . . ?
N1 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N2 C24 C25 119.7(3) . . ?
N2 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 C21 120.4(3) . . ?
C25 C26 C21 121.1(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
N2 C28 C27 120.5(3) . . ?
N2 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N3 C29 C30 123.5(3) . . ?
N3 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 117.6(3) . . ?
C30 C31 C36 121.9(3) . . ?
C32 C31 C36 120.6(3) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N3 C33 C32 123.3(3) . . ?
N3 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
N4 C34 C35 120.0(3) . . ?
N4 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 118.1(3) . . ?
C35 C36 C31 121.1(3) . . ?
C37 C36 C31 120.8(3) . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N4 C38 C37 120.1(3) . . ?
N4 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C19 N1 C23 116.5(3) . . ?
C19 N1 Ni1 122.8(2) . . ?
C23 N1 Ni1 120.5(2) . . ?
C28 N2 C24 122.1(3) . . ?
C28 N2 H2E 121(2) . . ?
C24 N2 H2E 117(2) . . ?
C33 N3 C29 116.7(3) . . ?
C33 N3 Ni1 122.2(2) . . ?
C29 N3 Ni1 121.0(2) . . ?
C34 N4 C38 122.0(3) . . ?
C34 N4 H4E 116(2) . . ?
C38 N4 H4E 122(2) . . ?
O21 Ni1 O22 93.65(9) . . ?
O21 Ni1 O19 177.92(10) . . ?
O22 Ni1 O19 88.38(9) . . ?
O21 Ni1 O20 88.52(9) . . ?
O22 Ni1 O20 177.58(9) . . ?
O19 Ni1 O20 89.46(9) . . ?
O21 Ni1 N1 89.30(9) . . ?
O22 Ni1 N1 91.86(9) . . ?
O19 Ni1 N1 90.18(9) . . ?
O20 Ni1 N1 89.23(9) . . ?
O21 Ni1 N3 89.60(9) . . ?
O22 Ni1 N3 87.52(9) . . ?
O19 Ni1 N3 90.94(9) . . ?
O20 Ni1 N3 91.44(9) . . ?
N1 Ni1 N3 178.71(10) . . ?
P1 O3 H3C 112(3) . . ?
P2 O6 H6C 109(3) . . ?
P3 O7 H7C 113(2) . . ?
P3 O8 H8C 117(2) . . ?
P4 O11 H11C 117(3) . . ?
P5 O13 H13C 109(3) . . ?
P5 O15 H15C 118(3) . . ?
P6 O18 H18C 114(2) . . ?
Ni1 O19 H19C 121(2) . . ?
Ni1 O19 H19D 114(2) . . ?
H19C O19 H19D 109(2) . . ?
Ni1 O20 H20C 119(2) . . ?
Ni1 O20 H20D 110(2) . . ?
H20C O20 H20D 108(2) . . ?
Ni1 O21 H21C 124(2) . . ?
Ni1 O21 H21D 122(2) . . ?
H21C O21 H21D 110(2) . . ?
Ni1 O22 H22C 115(2) . . ?
Ni1 O22 H22D 119(2) . . ?
H22C O22 H22D 112(3) . . ?
H23C O23 H23D 101(2) . . ?
H24C O24 H24D 106(2) . . ?
H25C O25 H25D 109(3) . . ?
H26C O26 H26D 111(3) . . ?
H27C O27 H27D 111(2) . . ?
H28C O28 H28D 106(3) . . ?
H29C O29 H29D 111(3) . . ?
H30C O30 H30D 112(3) . . ?
H31C O31 H31D 108(2) . . ?
O1 P1 O2 114.00(12) . . ?
O1 P1 O3 107.69(12) . . ?
O2 P1 O3 110.40(13) . . ?
O1 P1 C7 106.21(14) . . ?
O2 P1 C7 111.99(14) . . ?
O3 P1 C7 106.14(14) . . ?
O5 P2 O4 114.68(13) . . ?
O5 P2 O6 107.23(14) . . ?
O4 P2 O6 110.51(14) . . ?
O5 P2 C9 109.61(15) . . ?
O4 P2 C9 109.57(14) . . ?
O6 P2 C9 104.76(14) . . ?
O9 P3 O7 115.56(14) . . ?
O9 P3 O8 113.85(13) . . ?
O7 P3 O8 101.68(12) . . ?
O9 P3 C8 110.81(14) . . ?
O7 P3 C8 107.35(15) . . ?
O8 P3 C8 106.83(14) . . ?
O12 P4 O10 113.90(13) . . ?
O12 P4 O11 108.45(14) . . ?
O10 P4 O11 110.40(13) . . ?
O12 P4 C16 107.95(14) . . ?
O10 P4 C16 109.85(14) . . ?
O11 P4 C16 105.95(15) . . ?
O14 P5 O13 115.63(14) . . ?
O14 P5 O15 113.92(15) . . ?
O13 P5 O15 101.13(13) . . ?
O14 P5 C17 110.98(15) . . ?
O13 P5 C17 107.01(15) . . ?
O15 P5 C17 107.38(16) . . ?
O16 P6 O17 114.82(14) . . ?
O16 P6 O18 107.75(12) . . ?
O17 P6 O18 110.11(12) . . ?
O16 P6 C18 111.68(14) . . ?
O17 P6 C18 109.51(13) . . ?
O18 P6 C18 102.20(14) . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1922402'
loop_
_audit_author_name
_audit_author_address
lu
;wuhan institute of technology
China
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C20 H26 Co N4 O4, C10 H16 Co N2 O4, 2(C9 H12 O9 P3), 6(H2 O)'
_chemical_formula_sum            'C48 H78 Co2 N6 O32 P6'
_chemical_formula_weight         1554.84

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3714(7)
_cell_length_b                   11.8312(7)
_cell_length_c                   13.1735(7)
_cell_angle_alpha                107.348(2)
_cell_angle_beta                 100.689(2)
_cell_angle_gamma                101.407(2)
_cell_volume                     1600.69(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4642
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13480
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5790
_reflns_number_gt                4342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.1640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5790
_refine_ls_number_parameters     481
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9161(3) 0.8339(3) 0.6039(2) 0.0150(7) Uani 1 1 d . . . . .
C2 C 0.8967(3) 0.7664(3) 0.4931(2) 0.0155(7) Uani 1 1 d . . . . .
H2 H 0.9540 0.7906 0.4544 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7954(3) 0.6645(3) 0.4375(2) 0.0151(7) Uani 1 1 d . . . . .
C4 C 0.7096(3) 0.6318(3) 0.4935(2) 0.0155(7) Uani 1 1 d . . . . .
H4 H 0.6396 0.5626 0.4560 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7250(3) 0.6995(3) 0.6042(2) 0.0144(7) Uani 1 1 d . . . . .
C6 C 0.8296(3) 0.7996(3) 0.6584(2) 0.0141(7) Uani 1 1 d . . . . .
H6 H 0.8418 0.8451 0.7341 0.017 Uiso 1 1 calc R U . . .
C7 C 1.0293(3) 0.9424(3) 0.6642(2) 0.0155(7) Uani 1 1 d . . . . .
H7A H 1.0201 0.9843 0.7383 0.019 Uiso 1 1 calc R U . . .
H7B H 1.0300 1.0013 0.6242 0.019 Uiso 1 1 calc R U . . .
C8 C 0.7813(3) 0.5877(3) 0.3187(2) 0.0174(7) Uani 1 1 d . . . . .
H8A H 0.7325 0.5029 0.3048 0.021 Uiso 1 1 calc R U . . .
H8B H 0.8649 0.5836 0.3093 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6335(3) 0.6594(3) 0.6645(2) 0.0157(7) Uani 1 1 d . . . . .
H9A H 0.5495 0.6233 0.6131 0.019 Uiso 1 1 calc R U . . .
H9B H 0.6308 0.7318 0.7248 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0807(3) 0.7259(3) 0.2111(2) 0.0180(7) Uani 1 1 d . . . . .
H10 H -0.0059 0.7060 0.2058 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1552(3) 0.8344(3) 0.2892(2) 0.0175(7) Uani 1 1 d . . . . .
H11 H 0.1208 0.8866 0.3381 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2815(3) 0.8672(3) 0.2961(2) 0.0132(7) Uani 1 1 d . . . . .
C13 C 0.3277(3) 0.7834(3) 0.2265(2) 0.0136(7) Uani 1 1 d . . . . .
H13 H 0.4140 0.8008 0.2304 0.016 Uiso 1 1 calc R U . . .
C14 C 0.2469(3) 0.6751(3) 0.1521(2) 0.0136(7) Uani 1 1 d . . . . .
H14 H 0.2798 0.6181 0.1060 0.016 Uiso 1 1 calc R U . . .
C15 C 0.5300(3) 1.1662(3) 0.4136(2) 0.0172(7) Uani 1 1 d . . . . .
H15 H 0.5946 1.2113 0.3930 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4572(3) 1.0533(3) 0.3412(2) 0.0161(7) Uani 1 1 d . . . . .
H16 H 0.4710 1.0199 0.2707 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3630(3) 0.9884(3) 0.3730(2) 0.0133(7) Uani 1 1 d . . . . .
C18 C 0.3458(3) 1.0404(3) 0.4768(2) 0.0153(7) Uani 1 1 d . . . . .
H18 H 0.2824 0.9975 0.5002 0.018 Uiso 1 1 calc R U . . .
C19 C 0.4202(3) 1.1535(3) 0.5453(2) 0.0173(7) Uani 1 1 d . . . . .
H19 H 0.4079 1.1896 0.6159 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2309(3) -0.0988(3) 0.0080(3) 0.0223(8) Uani 1 1 d . . . . .
H20 H 0.2562 -0.1715 0.0039 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1076(3) -0.1036(3) 0.0014(3) 0.0224(8) Uani 1 1 d . . . . .
H21 H 0.0508 -0.1779 -0.0057 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0661(3) -0.0003(3) 0.0049(2) 0.0151(7) Uani 1 1 d . . . . .
C23 C 0.1563(3) 0.1059(3) 0.0194(3) 0.0352(10) Uani 1 1 d . . . . .
H23 H 0.1341 0.1803 0.0246 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2771(3) 0.1027(3) 0.0261(3) 0.0322(9) Uani 1 1 d . . . . .
H24 H 0.3364 0.1765 0.0358 0.039 Uiso 1 1 calc R U . . .
Co1 Co 0.0000 0.5000 0.0000 0.01021(14) Uani 1 2 d S . P . .
Co2 Co 0.5000 0.0000 0.0000 0.01194(14) Uani 1 2 d S . P . .
N1 N 0.1245(2) 0.6463(2) 0.14172(19) 0.0140(6) Uani 1 1 d . . . . .
N2 N 0.5105(2) 1.2132(2) 0.5129(2) 0.0169(6) Uani 1 1 d . . . . .
H2E H 0.559(3) 1.286(3) 0.559(3) 0.020 Uiso 1 1 d . U . . .
N3 N 0.3169(2) 0.0028(2) 0.0198(2) 0.0168(6) Uani 1 1 d . . . . .
O1 O 1.27658(19) 1.03058(19) 0.72856(17) 0.0181(5) Uani 1 1 d . . . . .
O2 O 1.1875(2) 0.8220(2) 0.74365(17) 0.0208(5) Uani 1 1 d . . . . .
O3 O 1.1879(2) 0.8461(2) 0.55938(17) 0.0202(5) Uani 1 1 d D . . . .
H3C H 1.167(3) 0.7716(17) 0.532(3) 0.024 Uiso 1 1 d D U . . .
O4 O 0.58079(19) 0.65260(19) 0.22771(16) 0.0158(5) Uani 1 1 d . . . . .
O5 O 0.71130(19) 0.55427(19) 0.10541(16) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.7962(2) 0.7708(2) 0.23731(19) 0.0225(5) Uani 1 1 d D . . . .
H6C H 0.766(3) 0.829(2) 0.243(3) 0.027 Uiso 1 1 d D U . . .
O7 O 0.6556(2) 0.42898(19) 0.62675(17) 0.0207(5) Uani 1 1 d . . . . .
O8 O 0.80842(19) 0.6031(2) 0.79032(16) 0.0178(5) Uani 1 1 d . . . . .
O9 O 0.5893(2) 0.5323(2) 0.79777(18) 0.0212(5) Uani 1 1 d D . . . .
H9C H 0.532(3) 0.470(2) 0.784(3) 0.025 Uiso 1 1 d D U . . .
O10 O -0.11773(19) 0.6138(2) -0.00961(16) 0.0148(5) Uani 1 1 d D . . . .
H10C H -0.171(2) 0.609(3) 0.022(2) 0.018 Uiso 1 1 d D U . . .
H10D H -0.140(3) 0.605(3) -0.0729(15) 0.018 Uiso 1 1 d D U . . .
O11 O -0.1063(2) 0.4321(2) 0.09499(17) 0.0174(5) Uani 1 1 d D . . . .
H11C H -0.072(3) 0.426(3) 0.1523(19) 0.021 Uiso 1 1 d D U . . .
H11D H -0.165(2) 0.462(3) 0.105(2) 0.021 Uiso 1 1 d D U . . .
O12 O 0.5220(2) -0.1070(2) 0.10076(17) 0.0175(5) Uani 1 1 d D . . . .
H12C H 0.509(3) -0.1797(17) 0.066(2) 0.021 Uiso 1 1 d D U . . .
H12D H 0.584(2) -0.082(3) 0.1507(19) 0.021 Uiso 1 1 d D U . . .
O13 O 0.5830(2) 0.1604(2) 0.14093(18) 0.0191(5) Uani 1 1 d D . . . .
H13C H 0.653(2) 0.166(3) 0.177(2) 0.023 Uiso 1 1 d D U . . .
H13D H 0.581(3) 0.227(2) 0.137(3) 0.023 Uiso 1 1 d D U . . .
O14 O 0.5345(2) 0.3398(2) 0.0550(2) 0.0281(6) Uani 1 1 d D . . . .
H14C H 0.591(2) 0.397(3) 0.057(3) 0.034 Uiso 1 1 d D U . . .
H14D H 0.482(2) 0.369(3) 0.081(3) 0.034 Uiso 1 1 d D U . . .
O15 O 0.0174(2) 0.6046(2) 0.71779(19) 0.0228(5) Uani 1 1 d D . . . .
H15C H 0.061(2) 0.668(2) 0.717(3) 0.027 Uiso 1 1 d D U . . .
H15D H -0.049(2) 0.617(3) 0.730(3) 0.027 Uiso 1 1 d D U . . .
O16 O 0.1463(3) 0.6109(3) 0.4628(3) 0.0540(9) Uani 1 1 d D . . . .
H16C H 0.203(3) 0.599(4) 0.436(3) 0.065 Uiso 1 1 d D U . . .
H16D H 0.082(2) 0.559(3) 0.430(3) 0.065 Uiso 1 1 d D U . . .
P1 P 1.17907(7) 0.90770(7) 0.68052(6) 0.01382(19) Uani 1 1 d . . . . .
P2 P 0.70743(7) 0.64150(7) 0.21495(6) 0.01273(18) Uani 1 1 d . . . . .
P3 P 0.67671(7) 0.54732(7) 0.72086(6) 0.01266(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.388(4) . ?
C1 C2 1.391(4) . ?
C1 C7 1.514(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 C8 1.517(4) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(4) . ?
C5 C9 1.508(4) . ?
C6 H6 0.9500 . ?
C7 P1 1.819(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 P2 1.812(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 P3 1.805(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.347(4) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 C17 1.484(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 N1 1.336(4) . ?
C14 H14 0.9500 . ?
C15 N2 1.339(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C18 C19 1.367(4) . ?
C18 H18 0.9500 . ?
C19 N2 1.338(4) . ?
C19 H19 0.9500 . ?
C20 N3 1.339(4) . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C22 1.487(6) 2 ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 N3 1.333(4) . ?
C24 H24 0.9500 . ?
Co1 O10 2.091(2) . ?
Co1 O10 2.091(2) 2_565 ?
Co1 O11 2.109(2) 2_565 ?
Co1 O11 2.109(2) . ?
Co1 N1 2.147(2) 2_565 ?
Co1 N1 2.147(2) . ?
Co2 O12 2.105(2) 2_655 ?
Co2 O12 2.105(2) . ?
Co2 O13 2.117(2) 2_655 ?
Co2 O13 2.117(2) . ?
Co2 N3 2.152(3) 2_655 ?
Co2 N3 2.152(3) . ?
N2 H2E 0.89(3) . ?
O1 P1 1.516(2) . ?
O2 P1 1.497(2) . ?
O3 P1 1.576(2) . ?
O3 H3C 0.812(18) . ?
O4 P2 1.507(2) . ?
O5 P2 1.517(2) . ?
O6 P2 1.567(2) . ?
O6 H6C 0.819(18) . ?
O7 P3 1.509(2) . ?
O8 P3 1.502(2) . ?
O9 P3 1.567(2) . ?
O9 H9C 0.824(18) . ?
O10 H10C 0.796(17) . ?
O10 H10D 0.793(16) . ?
O11 H11C 0.814(17) . ?
O11 H11D 0.830(17) . ?
O12 H12C 0.814(17) . ?
O12 H12D 0.807(17) . ?
O13 H13C 0.824(17) . ?
O13 H13D 0.815(17) . ?
O14 H14C 0.826(17) . ?
O14 H14D 0.823(18) . ?
O15 H15C 0.816(17) . ?
O15 H15D 0.828(17) . ?
O16 H16C 0.809(18) . ?
O16 H16D 0.803(18) . ?

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
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 C7 120.9(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 C8 120.3(3) . . ?
C4 C3 C8 120.7(3) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C9 121.3(3) . . ?
C4 C5 C9 119.9(3) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C1 C7 P1 116.3(2) . . ?
C1 C7 H7A 108.2 . . ?
P1 C7 H7A 108.2 . . ?
C1 C7 H7B 108.2 . . ?
P1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C3 C8 P2 116.0(2) . . ?
C3 C8 H8A 108.3 . . ?
P2 C8 H8A 108.3 . . ?
C3 C8 H8B 108.3 . . ?
P2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C5 C9 P3 110.9(2) . . ?
C5 C9 H9A 109.5 . . ?
P3 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 123.0(3) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C17 120.9(3) . . ?
C13 C12 C17 121.5(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1 C14 C13 123.1(3) . . ?
N1 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N2 C15 C16 120.5(3) . . ?
N2 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C12 120.9(3) . . ?
C16 C17 C12 120.3(3) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N2 C19 C18 120.0(3) . . ?
N2 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N3 C20 C21 123.5(3) . . ?
N3 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 116.1(3) . . ?
C21 C22 C22 123.1(3) . 2 ?
C23 C22 C22 120.8(4) . 2 ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N3 C24 C23 124.3(3) . . ?
N3 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O10 Co1 O10 180.0 . 2_565 ?
O10 Co1 O11 93.09(9) . 2_565 ?
O10 Co1 O11 86.91(9) 2_565 2_565 ?
O10 Co1 O11 86.91(9) . . ?
O10 Co1 O11 93.09(9) 2_565 . ?
O11 Co1 O11 180.0 2_565 . ?
O10 Co1 N1 91.18(9) . 2_565 ?
O10 Co1 N1 88.82(9) 2_565 2_565 ?
O11 Co1 N1 92.98(9) 2_565 2_565 ?
O11 Co1 N1 87.02(9) . 2_565 ?
O10 Co1 N1 88.82(9) . . ?
O10 Co1 N1 91.18(9) 2_565 . ?
O11 Co1 N1 87.02(9) 2_565 . ?
O11 Co1 N1 92.98(9) . . ?
N1 Co1 N1 180.0 2_565 . ?
O12 Co2 O12 180.0 2_655 . ?
O12 Co2 O13 89.08(8) 2_655 2_655 ?
O12 Co2 O13 90.92(8) . 2_655 ?
O12 Co2 O13 90.92(8) 2_655 . ?
O12 Co2 O13 89.08(8) . . ?
O13 Co2 O13 180.0 2_655 . ?
O12 Co2 N3 91.92(9) 2_655 2_655 ?
O12 Co2 N3 88.08(9) . 2_655 ?
O13 Co2 N3 91.73(9) 2_655 2_655 ?
O13 Co2 N3 88.27(9) . 2_655 ?
O12 Co2 N3 88.08(9) 2_655 . ?
O12 Co2 N3 91.92(9) . . ?
O13 Co2 N3 88.27(9) 2_655 . ?
O13 Co2 N3 91.73(9) . . ?
N3 Co2 N3 180.0 2_655 . ?
C14 N1 C10 117.4(3) . . ?
C14 N1 Co1 120.7(2) . . ?
C10 N1 Co1 120.7(2) . . ?
C19 N2 C15 121.9(3) . . ?
C19 N2 H2E 119(2) . . ?
C15 N2 H2E 119(2) . . ?
C24 N3 C20 116.0(3) . . ?
C24 N3 Co2 120.5(2) . . ?
C20 N3 Co2 122.6(2) . . ?
P1 O3 H3C 118(2) . . ?
P2 O6 H6C 118(3) . . ?
P3 O9 H9C 124(2) . . ?
Co1 O10 H10C 117(2) . . ?
Co1 O10 H10D 106(2) . . ?
H10C O10 H10D 117(3) . . ?
Co1 O11 H11C 120(2) . . ?
Co1 O11 H11D 115(2) . . ?
H11C O11 H11D 109(2) . . ?
Co2 O12 H12C 113(2) . . ?
Co2 O12 H12D 117(2) . . ?
H12C O12 H12D 112(3) . . ?
Co2 O13 H13C 117(2) . . ?
Co2 O13 H13D 119(2) . . ?
H13C O13 H13D 109(2) . . ?
H14C O14 H14D 108(3) . . ?
H15C O15 H15D 109(3) . . ?
H16C O16 H16D 113(3) . . ?
O2 P1 O1 116.10(12) . . ?
O2 P1 O3 110.68(13) . . ?
O1 P1 O3 106.58(12) . . ?
O2 P1 C7 111.75(13) . . ?
O1 P1 C7 106.18(13) . . ?
O3 P1 C7 104.78(13) . . ?
O4 P2 O5 116.36(12) . . ?
O4 P2 O6 110.69(13) . . ?
O5 P2 O6 108.39(12) . . ?
O4 P2 C8 110.35(13) . . ?
O5 P2 C8 105.63(14) . . ?
O6 P2 C8 104.70(14) . . ?
O8 P3 O7 115.09(13) . . ?
O8 P3 O9 108.82(12) . . ?
O7 P3 O9 111.81(12) . . ?
O8 P3 C9 107.06(13) . . ?
O7 P3 C9 108.32(14) . . ?
O9 P3 C9 105.16(14) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.080

