# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2288977'
loop_
_audit_author_name
_audit_author_address
'Zhongkui Li'
;beijing institute of technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 Co N4 O11 P, 2(H2 O)'
_chemical_formula_sum            'C19 H29 Co N4 O13 P'
_chemical_formula_weight         611.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.9718(5)
_cell_length_b                   14.0812(9)
_cell_length_c                   11.5373(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.204(2)
_cell_angle_gamma                90
_cell_volume                     1289.75(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6742
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.210
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0745 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.8463.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.569
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                6563
_reflns_number_total             7654
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      0.977
_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)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.988(11)
 0.012(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Free rotating group:
 O10(H10A,H10B), O11(H11C,H11D)
3.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.c Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C15(H15)
3.d Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B)
3.e Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2), C4(H4A), C5(H5), C6(H6), C7(H7), C9(H9A), C10(H10),
 C18(H18), C19(H19)
3.f Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58212(4) 0.41122(2) 0.53626(3) 0.01789(8) Uani 1 1 d . . . . .
P1 P 0.32493(8) 0.59014(5) 0.56063(6) 0.01820(14) Uani 1 1 d . . . . .
O1 O 0.4416(2) 0.28343(14) 0.52456(17) 0.0245(4) Uani 1 1 d . . . . .
H1A H 0.481291 0.246663 0.475365 0.037 Uiso 1 1 d R U . . .
H1B H 0.456853 0.253792 0.588835 0.037 Uiso 1 1 d R U . . .
O2 O 0.8028(3) 0.33289(15) 0.55424(18) 0.0292(5) Uani 1 1 d . . . . .
H2A H 0.782470 0.275913 0.531973 0.044 Uiso 1 1 d R U . . .
H2B H 0.870220 0.353963 0.506863 0.044 Uiso 1 1 d R U . . .
O3 O 0.7269(2) 0.53526(14) 0.55516(17) 0.0266(4) Uani 1 1 d . . . . .
H3A H 0.665745 0.580652 0.575640 0.040 Uiso 1 1 d R U . . .
H3B H 0.755481 0.551969 0.488885 0.040 Uiso 1 1 d R U . . .
O4 O 0.3655(2) 0.48941(13) 0.52685(16) 0.0217(4) Uani 1 1 d . . . . .
O5 O 0.2373(2) 0.64629(13) 0.46053(15) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.4764(2) 0.64341(14) 0.61880(16) 0.0255(4) Uani 1 1 d . . . . .
O7 O 0.1914(3) 0.57496(14) 0.65494(17) 0.0296(5) Uani 1 1 d . . . . .
O8 O 0.0505(3) 0.56968(15) 0.86980(16) 0.0296(5) Uani 1 1 d . . . . .
O9 O -0.3061(3) 0.6560(2) 0.83342(19) 0.0431(6) Uani 1 1 d . . . . .
H9 H -0.366345 0.650146 0.772353 0.065 Uiso 1 1 calc R U . . .
O12 O 0.0269(3) 0.6099(3) 1.2034(2) 0.0796(12) Uani 1 1 d . . . . .
O13 O 0.5823(3) 0.67864(18) 1.26857(19) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.5850(3) 0.4126(2) 1.34642(17) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.5806(3) 0.4068(2) 0.72840(17) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.1749(3) 0.6303(2) 1.0459(2) 0.0332(6) Uani 1 1 d . . . . .
N4 N 0.3071(3) 0.6416(2) 1.2330(2) 0.0336(6) Uani 1 1 d . . . . .
H4 H 0.301231 0.638906 1.307015 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7229(4) 0.4319(2) 1.2943(2) 0.0337(8) Uani 1 1 d . . . . .
H1 H 0.821642 0.444774 1.340895 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7283(4) 0.4341(2) 1.1749(2) 0.0324(8) Uani 1 1 d . . . . .
H2 H 0.828032 0.449451 1.143256 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5837(3) 0.4131(3) 1.1021(2) 0.0252(5) Uani 1 1 d . . . . .
C4 C 0.4410(4) 0.3937(3) 1.1573(2) 0.0374(9) Uani 1 1 d . . . . .
H4A H 0.340499 0.379569 1.113295 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4462(4) 0.3951(3) 1.2777(2) 0.0374(8) Uani 1 1 d . . . . .
H5 H 0.347181 0.383114 1.311977 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7239(4) 0.4004(2) 0.7982(2) 0.0275(6) Uani 1 1 d . . . . .
H6 H 0.824516 0.393834 0.764020 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7306(4) 0.4031(3) 0.9184(2) 0.0290(6) Uani 1 1 d . . . . .
H7 H 0.833765 0.399025 0.962693 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5833(3) 0.4118(3) 0.9726(2) 0.0243(5) Uani 1 1 d . . . . .
C9 C 0.4343(4) 0.4188(3) 0.9005(2) 0.0289(6) Uani 1 1 d . . . . .
H9A H 0.331932 0.425174 0.932527 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4388(3) 0.4161(3) 0.7810(2) 0.0275(6) Uani 1 1 d . . . . .
H10 H 0.337549 0.421138 0.734571 0.033 Uiso 1 1 calc R U . . .
C11 C 0.0956(4) 0.6529(2) 0.6907(2) 0.0279(6) Uani 1 1 d . . . . .
H11A H 0.039670 0.684772 0.623400 0.033 Uiso 1 1 calc R U . . .
H11B H 0.168443 0.698203 0.733931 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0331(4) 0.6143(2) 0.7667(2) 0.0252(6) Uani 1 1 d . . . . .
H12 H -0.102442 0.566843 0.722654 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1480(4) 0.6915(2) 0.8096(3) 0.0324(7) Uani 1 1 d . . . . .
H13 H -0.158875 0.745616 0.756076 0.039 Uiso 1 1 calc R U . . .
C14 C -0.0511(4) 0.7180(3) 0.9258(3) 0.0380(8) Uani 1 1 d . . . . .
H14A H 0.038783 0.762683 0.914783 0.046 Uiso 1 1 calc R U . . .
H14B H -0.125250 0.745027 0.979233 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0182(4) 0.6232(2) 0.9687(2) 0.0302(7) Uani 1 1 d . . . . .
H15 H -0.067090 0.590377 1.009937 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1588(5) 0.6257(3) 1.1643(3) 0.0424(10) Uani 1 1 d . . . . .
C17 C 0.4628(4) 0.6611(2) 1.1969(2) 0.0283(6) Uani 1 1 d . . . . .
C18 C 0.4689(4) 0.6592(2) 1.0724(2) 0.0305(7) Uani 1 1 d . . . . .
H18 H 0.570710 0.667855 1.040358 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3273(4) 0.6450(2) 1.0034(2) 0.0312(7) Uani 1 1 d . . . . .
H19 H 0.332700 0.645109 0.923263 0.037 Uiso 1 1 calc R U . . .
O10 O 0.8849(3) 0.6536(2) 0.4179(2) 0.0441(6) Uani 1 1 d G . . . .
H10A H 0.989448 0.640768 0.420638 0.066 Uiso 1 1 d G U . . .
H10B H 0.851256 0.651670 0.345910 0.066 Uiso 1 1 d G U . . .
O11 O 1.1025(3) 0.36203(19) 0.4641(3) 0.0478(6) Uani 1 1 d G . . . .
H11C H 1.161576 0.410838 0.482916 0.072 Uiso 1 1 d G U . . .
H11D H 1.163730 0.315498 0.488398 0.072 Uiso 1 1 d G U . . .


_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
Co1 O1 2.1175(19) . ?
Co1 O2 2.071(2) . ?
Co1 O3 2.0939(19) . ?
Co1 O4 2.0429(18) . ?
Co1 N1 2.192(2) 1_554 ?
Co1 N2 2.219(2) . ?
P1 O4 1.5136(19) . ?
P1 O5 1.5167(18) . ?
P1 O6 1.524(2) . ?
P1 O7 1.604(2) . ?
O1 H1A 0.8503 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8536 . ?
O2 H2B 0.8536 . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8507 . ?
O7 C11 1.419(3) . ?
O8 C12 1.452(3) . ?
O8 C15 1.410(3) . ?
O9 H9 0.8200 . ?
O9 C13 1.406(4) . ?
O12 C16 1.202(4) . ?
O13 C17 1.229(3) . ?
N1 C1 1.328(4) . ?
N1 C5 1.325(3) . ?
N2 C6 1.340(3) . ?
N2 C10 1.337(3) . ?
N3 C15 1.471(4) . ?
N3 C16 1.385(4) . ?
N3 C19 1.366(4) . ?
N4 H4 0.8600 . ?
N4 C16 1.380(4) . ?
N4 C17 1.372(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(4) . ?
C3 C4 1.381(4) . ?
C3 C8 1.494(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(4) . ?
C8 C9 1.391(4) . ?
C9 H9A 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.532(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.532(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(5) . ?
C15 H15 0.9800 . ?
C17 C18 1.442(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.336(4) . ?
C19 H19 0.9300 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8499 . ?
O11 H11C 0.8501 . ?
O11 H11D 0.8492 . ?

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 N1 89.83(9) . 1_554 ?
O1 Co1 N2 89.39(9) . . ?
O2 Co1 O1 89.63(8) . . ?
O2 Co1 O3 88.78(9) . . ?
O2 Co1 N1 91.08(9) . 1_554 ?
O2 Co1 N2 88.08(9) . . ?
O3 Co1 O1 177.31(8) . . ?
O3 Co1 N1 92.37(9) . 1_554 ?
O3 Co1 N2 88.39(9) . . ?
O4 Co1 O1 90.84(8) . . ?
O4 Co1 O2 177.29(8) . . ?
O4 Co1 O3 90.64(7) . . ?
O4 Co1 N1 91.59(8) . 1_554 ?
O4 Co1 N2 89.26(8) . . ?
N1 Co1 N2 178.86(13) 1_554 . ?
O4 P1 O5 112.76(11) . . ?
O4 P1 O6 113.30(11) . . ?
O4 P1 O7 102.71(11) . . ?
O5 P1 O6 111.74(11) . . ?
O5 P1 O7 107.32(11) . . ?
O6 P1 O7 108.35(11) . . ?
Co1 O1 H1A 109.5 . . ?
Co1 O1 H1B 109.2 . . ?
H1A O1 H1B 104.5 . . ?
Co1 O2 H2A 109.5 . . ?
Co1 O2 H2B 109.2 . . ?
H2A O2 H2B 104.3 . . ?
Co1 O3 H3A 109.4 . . ?
Co1 O3 H3B 109.1 . . ?
H3A O3 H3B 104.4 . . ?
P1 O4 Co1 133.68(12) . . ?
C11 O7 P1 120.13(17) . . ?
C15 O8 C12 109.1(2) . . ?
C13 O9 H9 109.5 . . ?
C1 N1 Co1 122.56(18) . 1_556 ?
C5 N1 Co1 120.84(17) . 1_556 ?
C5 N1 C1 116.6(2) . . ?
C6 N2 Co1 121.42(17) . . ?
C10 N2 Co1 122.13(17) . . ?
C10 N2 C6 116.3(2) . . ?
C16 N3 C15 116.4(2) . . ?
C19 N3 C15 121.8(2) . . ?
C19 N3 C16 121.7(3) . . ?
C16 N4 H4 116.2 . . ?
C17 N4 H4 116.2 . . ?
C17 N4 C16 127.5(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C8 122.1(2) . . ?
C4 C3 C2 115.8(2) . . ?
C4 C3 C8 122.1(2) . . ?
C3 C4 H4A 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 H6 118.2 . . ?
N2 C6 C7 123.6(3) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 121.9(2) . . ?
C7 C8 C9 116.7(2) . . ?
C9 C8 C3 121.4(2) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 123.7(2) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
O7 C11 H11A 110.2 . . ?
O7 C11 H11B 110.2 . . ?
O7 C11 C12 107.6(2) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
O8 C12 C11 110.3(2) . . ?
O8 C12 H12 109.0 . . ?
O8 C12 C13 106.6(2) . . ?
C11 C12 H12 109.0 . . ?
C11 C12 C13 113.0(3) . . ?
C13 C12 H12 109.0 . . ?
O9 C13 C12 112.6(3) . . ?
O9 C13 H13 111.7 . . ?
O9 C13 C14 107.8(3) . . ?
C12 C13 H13 111.7 . . ?
C12 C13 C14 100.7(2) . . ?
C14 C13 H13 111.7 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 C13 102.2(2) . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
O8 C15 N3 108.6(2) . . ?
O8 C15 C14 107.2(2) . . ?
O8 C15 H15 109.1 . . ?
N3 C15 C14 113.8(3) . . ?
N3 C15 H15 109.1 . . ?
C14 C15 H15 109.1 . . ?
O12 C16 N3 122.8(3) . . ?
O12 C16 N4 123.2(3) . . ?
N4 C16 N3 114.1(3) . . ?
O13 C17 N4 120.3(3) . . ?
O13 C17 C18 125.4(3) . . ?
N4 C17 C18 114.3(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
N3 C19 H19 118.7 . . ?
C18 C19 N3 122.7(3) . . ?
C18 C19 H19 118.7 . . ?
H10A O10 H10B 104.5 . . ?
H11C O11 H11D 104.5 . . ?

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
O1 H1A O6 0.85 1.86 2.692(3) 164.2 2_646 yes
O1 H1B O13 0.85 2.00 2.827(3) 162.7 2_647 yes
O2 H2A O5 0.85 1.83 2.651(3) 159.4 2_646 yes
O2 H2B O11 0.85 1.96 2.722(3) 147.6 . yes
O3 H3A O6 0.85 1.86 2.667(3) 159.0 . yes
O3 H3B O10 0.85 1.98 2.690(3) 139.7 . yes
O9 H9 O6 0.82 2.08 2.897(3) 176.6 1_455 yes
N4 H4 O5 0.86 1.89 2.733(3) 166.3 1_556 yes
O10 H10A O5 0.85 1.99 2.809(3) 161.7 1_655 yes
O10 H10B O12 0.85 2.33 2.879(3) 122.8 1_654 yes
O10 H10B O13 0.85 2.28 2.856(3) 125.5 1_554 yes
O11 H11C O4 0.85 1.99 2.804(3) 159.0 1_655 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 N1 C1 C2 -179.4(2) 1_556 . . . ?
Co1 N1 C5 C4 -179.1(3) 1_556 . . . ?
Co1 N2 C6 C7 176.0(3) . . . . ?
Co1 N2 C10 C9 -176.5(3) . . . . ?
P1 O7 C11 C12 172.74(18) . . . . ?
O4 P1 O7 C11 -166.9(2) . . . . ?
O5 P1 O4 Co1 125.05(15) . . . . ?
O5 P1 O7 C11 -47.9(2) . . . . ?
O6 P1 O4 Co1 -3.1(2) . . . . ?
O6 P1 O7 C11 72.9(2) . . . . ?
O7 P1 O4 Co1 -119.76(16) . . . . ?
O7 C11 C12 O8 62.0(3) . . . . ?
O7 C11 C12 C13 -178.8(2) . . . . ?
O8 C12 C13 O9 -85.4(3) . . . . ?
O8 C12 C13 C14 29.2(3) . . . . ?
O9 C13 C14 C15 81.7(3) . . . . ?
O13 C17 C18 C19 -175.8(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
N4 C17 C18 C19 3.9(5) . . . . ?
C1 N1 C5 C4 1.8(6) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C8 -178.4(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C8 C7 19.6(5) . . . . ?
C2 C3 C8 C9 -160.8(4) . . . . ?
C3 C4 C5 N1 -1.5(6) . . . . ?
C3 C8 C9 C10 -179.2(3) . . . . ?
C4 C3 C8 C7 -160.5(4) . . . . ?
C4 C3 C8 C9 19.1(5) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
C6 N2 C10 C9 -0.4(5) . . . . ?
C6 C7 C8 C3 178.8(3) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C3 C4 C5 179.7(3) . . . . ?
C8 C9 C10 N2 0.2(6) . . . . ?
C10 N2 C6 C7 -0.1(5) . . . . ?
C11 C12 C13 O9 153.4(2) . . . . ?
C11 C12 C13 C14 -92.1(3) . . . . ?
C12 O8 C15 N3 -137.8(2) . . . . ?
C12 O8 C15 C14 -14.5(3) . . . . ?
C12 C13 C14 C15 -36.5(3) . . . . ?
C13 C14 C15 O8 32.7(3) . . . . ?
C13 C14 C15 N3 152.7(2) . . . . ?
C15 O8 C12 C11 113.1(3) . . . . ?
C15 O8 C12 C13 -9.9(3) . . . . ?
C15 N3 C16 O12 5.2(6) . . . . ?
C15 N3 C16 N4 -174.2(3) . . . . ?
C15 N3 C19 C18 174.5(3) . . . . ?
C16 N3 C15 O8 -142.3(3) . . . . ?
C16 N3 C15 C14 98.5(3) . . . . ?
C16 N3 C19 C18 -2.4(5) . . . . ?
C16 N4 C17 O13 176.2(3) . . . . ?
C16 N4 C17 C18 -3.6(5) . . . . ?
C17 N4 C16 O12 -179.2(4) . . . . ?
C17 N4 C16 N3 0.3(6) . . . . ?
C17 C18 C19 N3 -1.2(5) . . . . ?
C19 N3 C15 O8 40.7(4) . . . . ?
C19 N3 C15 C14 -78.6(4) . . . . ?
C19 N3 C16 O12 -177.7(4) . . . . ?
C19 N3 C16 N4 2.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.988(11)
2 0.012(11)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2288979'
loop_
_audit_author_name
_audit_author_address
'Zhongkui Li'
;beijing institute of technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H36 Co N8 O18 P2, 4(H2 O), Co H12 O6, 3(O), C3 H7 N O'
_chemical_formula_sum            'C33 H63 Co2 N9 O32 P2'
_chemical_formula_weight         1277.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.7824(6)
_cell_length_b                   13.8721(12)
_cell_length_c                   15.7504(14)
_cell_angle_alpha                68.453(3)
_cell_angle_beta                 89.860(3)
_cell_angle_gamma                80.963(3)
_cell_volume                     1358.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.203
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7542.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18386
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.359
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                10276
_reflns_number_total             14757
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14757
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.031
_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)+(0.0807P)²+1.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1780
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 H3B-O13
 2 with sigma of 0.02
 H1B-O1
 0.86 with sigma of 0.02
 H3A_$1-O5
 1.8 with sigma of 0.02
 H3A-H28A
 2.12 with sigma of 0.02
 O3_$1-H3A_$1
 0.86 with sigma of 0.02
 O1-H1A
 0.86 with sigma of 0.02
 O3_$1-H3B_$1
 0.86 with sigma of 0.02
 H3A_$1-H1B
 2.12 with sigma of 0.02
 O5-H1B
 1.8 with sigma of 0.02
 O5-H28A_$1
 2.077 with sigma of 0.02
 O32-H19B
 1.95 with sigma of 0.02
 H1A-O13_$1
 1.6 with sigma of 0.02
 Co2-H21A \\sim Co2-H21B
 with sigma of 0.02
 Co2-H24A \\sim Co2-H24B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Free rotating group:
 O28(H28A,H28B), O21(H21A,H21B), O24(H24A,H24B), O25(H25C,H25D), O26(H26A,
 H26B), O27(H27A,H27B)
5.b Rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O19(H19A,H19B), O20(H20A,H20B), O22(H22C,H22D),
 O23(H23A,H23B)
5.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15A), C17(H17), C23(H23), C24(H24), C26(H26)
5.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C22(H22A,H22B), C25(H25A,H25B)
5.e Aromatic/amide H refined with riding coordinates:
 N6(H6), N8(H8A), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6A), C7(H7), C8(H8B),
 C10(H10), C11(H11), C12(H12), C20(H20), C21(H21), C27(H27), C28(H28), C33(H33)
5.f Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
5.g Idealised tetrahedral OH refined as rotating group:
 O8(H8), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68676(15) 0.46542(9) 0.31029(7) 0.0157(2) Uani 1 1 d . . . . .
P1 P 1.0306(3) 0.24490(15) 0.37745(13) 0.0164(4) Uani 1 1 d . . . . .
P2 P 0.3464(3) 0.68900(15) 0.23891(13) 0.0161(4) Uani 1 1 d . . . . .
O1 O 0.4089(9) 0.4223(5) 0.3554(5) 0.0262(14) Uani 1 1 d D . . . .
H1A H 0.375993 0.378719 0.332213 0.039 Uiso 1 1 d DR U . . .
H1B H 0.313357 0.476152 0.334096 0.039 Uiso 1 1 d DR U . . .
O2 O 0.5558(9) 0.6257(4) 0.2495(4) 0.0204(13) Uani 1 1 d . . . . .
O3 O 0.9625(9) 0.5080(5) 0.2571(4) 0.0247(14) Uani 1 1 d . . . . .
H3A H 1.006677 0.546797 0.282975 0.037 Uiso 1 1 d DR U . . .
H3B H 1.055174 0.452718 0.272393 0.037 Uiso 1 1 d DR U . . .
O4 O 0.8315(10) 0.3139(5) 0.3734(4) 0.0215(13) Uani 1 1 d . . . . .
O5 O 0.1985(8) 0.6246(4) 0.2944(4) 0.0214(12) Uani 1 1 d D . . . .
O6 O 0.3454(9) 0.7904(5) 0.2540(4) 0.0263(13) Uani 1 1 d . . . . .
O7 O 0.2607(9) 0.7206(5) 0.1341(4) 0.0224(12) Uani 1 1 d . . . . .
O8 O -0.0189(11) 0.9223(6) -0.1316(4) 0.0438(17) Uani 1 1 d . . . . .
H8 H -0.140070 0.942679 -0.139846 0.066 Uiso 1 1 calc R U . . .
O9 O 0.2894(10) 0.7194(5) -0.0474(4) 0.0292(14) Uani 1 1 d . . . . .
O10 O 0.1088(12) 0.5814(5) -0.1780(4) 0.0394(18) Uani 1 1 d . . . . .
O11 O 0.2293(14) 0.2642(5) 0.0548(5) 0.048(2) Uani 1 1 d . . . . .
O12 O 1.0133(9) 0.1414(5) 0.3676(4) 0.0253(13) Uani 1 1 d . . . . .
O13 O 1.1807(9) 0.3021(4) 0.3124(4) 0.0203(11) Uani 1 1 d D . . . .
O14 O 1.1236(9) 0.2167(5) 0.4805(4) 0.0270(14) Uani 1 1 d . . . . .
O15 O 1.2708(11) -0.0008(5) 0.7526(4) 0.0412(17) Uani 1 1 d . . . . .
H15 H 1.180773 -0.023038 0.785122 0.062 Uiso 1 1 calc R U . . .
O16 O 1.4047(10) 0.2021(5) 0.6331(4) 0.0309(14) Uani 1 1 d . . . . .
O17 O 1.1928(13) 0.3407(5) 0.8007(4) 0.0424(19) Uani 1 1 d . . . . .
O18 O 1.1458(14) 0.6587(6) 0.5708(5) 0.049(2) Uani 1 1 d . . . . .
O28 O 0.8247(10) 0.7604(5) 0.2443(6) 0.0447(18) Uani 1 1 d G . . . .
H28A H 0.905849 0.703686 0.271970 0.067 Uiso 1 1 d DG U . . .
H28B H 0.728613 0.740801 0.223799 0.067 Uiso 1 1 d G U . . .
N1 N 0.7000(10) 0.4891(6) 0.4415(5) 0.0197(14) Uani 1 1 d . . . . .
N2 N 0.6595(11) 0.4421(5) 1.1810(4) 0.0199(14) Uani 1 1 d . . . . .
N3 N 0.6596(13) 0.4726(6) 0.8516(5) 0.0329(18) Uani 1 1 d . . . . .
N4 N 0.6679(14) 0.4401(7) 0.7760(5) 0.0354(19) Uani 1 1 d . . . . .
N5 N 0.1240(12) 0.5803(6) -0.0329(4) 0.0250(15) Uani 1 1 d . . . . .
N6 N 0.1650(13) 0.4235(6) -0.0593(5) 0.0293(17) Uani 1 1 d . . . . .
H6 H 0.168259 0.392366 -0.097669 0.035 Uiso 1 1 calc R U . . .
N7 N 1.2124(13) 0.3452(6) 0.6548(5) 0.0311(18) Uani 1 1 d . . . . .
N8 N 1.1661(13) 0.4987(6) 0.6828(5) 0.0302(17) Uani 1 1 d . . . . .
H8A H 1.150682 0.529242 0.721552 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7031(12) 0.4025(7) 0.5183(5) 0.0215(16) Uani 1 1 d . . . . .
H1 H 0.713423 0.337308 0.513090 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6916(13) 0.4076(7) 0.6041(6) 0.0238(18) Uani 1 1 d . . . . .
H2 H 0.691410 0.346818 0.655452 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6801(14) 0.5042(7) 0.6132(6) 0.0258(18) Uani 1 1 d . . . . .
C4 C 0.6760(16) 0.5921(7) 0.5340(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.666363 0.658230 0.537328 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6864(15) 0.5817(7) 0.4498(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.683688 0.641605 0.397334 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6702(16) 0.5166(8) 0.7021(6) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.665494 0.583348 0.703662 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6877(14) 0.3452(7) 1.1776(6) 0.0244(18) Uani 1 1 d . . . . .
H7 H 0.703076 0.287429 1.232467 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6950(15) 0.3273(7) 1.0970(6) 0.029(2) Uani 1 1 d . . . . .
H8B H 0.713804 0.259197 1.097602 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6734(14) 0.4143(7) 1.0141(6) 0.0258(18) Uani 1 1 d . . . . .
C10 C 0.6444(13) 0.5141(7) 1.0180(6) 0.0239(18) Uani 1 1 d . . . . .
H10 H 0.628611 0.573673 0.964483 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6393(14) 0.5236(7) 1.1015(6) 0.0257(18) Uani 1 1 d . . . . .
H11 H 0.620515 0.590838 1.102847 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6789(15) 0.3975(8) 0.9273(6) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.697111 0.329137 0.928530 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3531(13) 0.7961(6) 0.0639(5) 0.0245(16) Uani 1 1 d . . . . .
H13A H 0.495016 0.770104 0.065459 0.029 Uiso 1 1 calc R U . . .
H13B H 0.337412 0.861734 0.073907 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2560(13) 0.8140(6) -0.0275(5) 0.0250(17) Uani 1 1 d . . . . .
H14 H 0.316882 0.867594 -0.074454 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0280(14) 0.8503(7) -0.0383(6) 0.0292(18) Uani 1 1 d . . . . .
H15A H -0.018184 0.882878 0.005451 0.035 Uiso 1 1 calc R U . . .
C16 C -0.0544(14) 0.7503(7) -0.0212(6) 0.030(2) Uani 1 1 d . . . . .
H16A H -0.186856 0.764329 -0.050636 0.036 Uiso 1 1 calc R U . . .
H16B H -0.058545 0.710133 0.043655 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1030(13) 0.6939(7) -0.0663(6) 0.0245(18) Uani 1 1 d . . . . .
H17 H 0.072722 0.722528 -0.132605 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1308(14) 0.5326(7) -0.0960(6) 0.0284(19) Uani 1 1 d . . . . .
C19 C 0.1943(14) 0.3594(7) 0.0321(6) 0.0278(19) Uani 1 1 d . . . . .
C20 C 0.1804(14) 0.4165(7) 0.0934(6) 0.0273(19) Uani 1 1 d . . . . .
H20 H 0.193047 0.379788 0.156321 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1498(14) 0.5209(7) 0.0603(6) 0.0268(19) Uani 1 1 d . . . . .
H21 H 0.145495 0.555524 0.100957 0.032 Uiso 1 1 calc R U . . .
C22 C 1.3150(14) 0.1517(8) 0.5064(6) 0.033(2) Uani 1 1 d . . . . .
H22A H 1.417216 0.190463 0.474271 0.039 Uiso 1 1 calc R U . . .
H22B H 1.318116 0.090639 0.489911 0.039 Uiso 1 1 calc R U . . .
C23 C 1.3565(14) 0.1168(7) 0.6092(5) 0.0276(18) Uani 1 1 d . . . . .
H23 H 1.471612 0.059666 0.628092 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1848(14) 0.0791(7) 0.6660(6) 0.0290(19) Uani 1 1 d . . . . .
H24 H 1.096251 0.051730 0.634646 0.035 Uiso 1 1 calc R U . . .
C25 C 1.0803(16) 0.1764(8) 0.6788(7) 0.035(2) Uani 1 1 d . . . . .
H25A H 1.006032 0.159074 0.733579 0.042 Uiso 1 1 calc R U . . .
H25B H 0.990489 0.220599 0.626391 0.042 Uiso 1 1 calc R U . . .
C26 C 1.2573(15) 0.2291(7) 0.6874(5) 0.028(2) Uani 1 1 d . . . . .
H26 H 1.309469 0.200886 0.751335 0.034 Uiso 1 1 calc R U . . .
C27 C 1.2026(15) 0.4040(8) 0.5632(6) 0.029(2) Uani 1 1 d . . . . .
H27 H 1.215533 0.369136 0.522570 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1753(14) 0.5092(8) 0.5289(7) 0.031(2) Uani 1 1 d . . . . .
H28 H 1.165749 0.546267 0.466054 0.038 Uiso 1 1 calc R U . . .
C29 C 1.1611(15) 0.5635(7) 0.5913(6) 0.029(2) Uani 1 1 d . . . . .
C30 C 1.1926(15) 0.3923(7) 0.7173(6) 0.0295(19) Uani 1 1 d . . . . .
Co2 Co 0.56980(15) 1.02056(8) 0.30923(8) 0.0234(2) Uani 1 1 d D . . . .
O19 O 0.6827(10) 1.0555(6) 0.4145(4) 0.0373(16) Uani 1 1 d . . . . .
H19A H 0.775506 1.091725 0.395551 0.056 Uiso 1 1 d R U . . .
H19B H 0.740550 0.999074 0.456261 0.056 Uiso 1 1 d DR U . . .
O20 O 0.3195(10) 0.9821(5) 0.3834(5) 0.0336(15) Uani 1 1 d . . . . .
H20A H 0.322737 0.911986 0.409008 0.050 Uiso 1 1 d R U . . .
H20B H 0.205140 1.002701 0.347482 0.050 Uiso 1 1 d R U . . .
O21 O 0.4043(11) 1.1710(5) 0.2419(4) 0.0324(15) Uani 1 1 d G . . . .
H21A H 0.405145 1.225864 0.253851 0.049 Uiso 1 1 d DG U . . .
H21B H 0.340242 1.193073 0.190222 0.049 Uiso 1 1 d DG U . . .
O22 O 0.8232(10) 1.0755(5) 0.2394(4) 0.0313(14) Uani 1 1 d . . . . .
H22C H 0.911535 1.023166 0.240596 0.047 Uiso 1 1 d R U . . .
H22D H 0.882182 1.105682 0.268480 0.047 Uiso 1 1 d R U . . .
O23 O 0.7191(12) 0.8606(6) 0.3712(5) 0.0409(17) Uani 1 1 d . . . . .
H23A H 0.852438 0.855261 0.384882 0.061 Uiso 1 1 d R U . . .
H23B H 0.723983 0.825042 0.332279 0.061 Uiso 1 1 d R U . . .
O24 O 0.4903(13) 0.9748(6) 0.2030(5) 0.0459(19) Uani 1 1 d G . . . .
H24A H 0.470119 1.016927 0.147560 0.069 Uiso 1 1 d DG U . . .
H24B H 0.408785 0.932247 0.209212 0.069 Uiso 1 1 d DG U . . .
O25 O 0.1455(11) 0.8131(5) 0.4022(5) 0.0366(15) Uani 1 1 d G . . . .
H25C H 0.132067 0.759152 0.448486 0.055 Uiso 1 1 d G U . . .
H25D H 0.148846 0.792202 0.357576 0.055 Uiso 1 1 d G U . . .
O26 O 0.5951(18) 0.0138(9) 0.8561(9) 0.098(4) Uani 1 1 d G . . . .
H26A H 0.614092 0.077152 0.833392 0.147 Uiso 1 1 d G U . . .
H26B H 0.510366 0.009439 0.818488 0.147 Uiso 1 1 d G U . . .
O27 O 1.0014(11) 0.9414(5) 0.1604(5) 0.0401(16) Uani 1 1 d G . . . .
H27A H 0.906849 0.905712 0.170310 0.060 Uiso 1 1 d G U . . .
H27B H 1.098682 0.899940 0.195888 0.060 Uiso 1 1 d G U . . .
O29 O 0.984(3) 0.1237(12) 0.9941(10) 0.149(7) Uani 1 1 d . . . . .
O30 O 0.724(3) 0.1988(9) 0.8428(9) 0.114(5) Uani 1 1 d . . . . .
O31 O 0.460(3) 1.0889(13) 0.0155(9) 0.162(7) Uani 1 1 d . U . . .
O32 O 0.742(2) 0.8970(10) 0.5809(8) 0.105(4) Uani 1 1 d D . . . .
N9 N 0.533(2) 0.8067(8) 0.6783(7) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.329(3) 0.7775(16) 0.6978(15) 0.109(6) Uani 1 1 d . U . . .
H31A H 0.253354 0.795036 0.641148 0.164 Uiso 1 1 calc R U . . .
H31B H 0.261279 0.815399 0.732520 0.164 Uiso 1 1 calc R U . . .
H31C H 0.342112 0.703328 0.732087 0.164 Uiso 1 1 calc R U . . .
C32 C 0.645(3) 0.7865(16) 0.7577(12) 0.110(7) Uani 1 1 d . U . . .
H32A H 0.784129 0.770892 0.748040 0.165 Uiso 1 1 calc R U . . .
H32B H 0.606729 0.727496 0.805798 0.165 Uiso 1 1 calc R U . . .
H32C H 0.621742 0.847091 0.774419 0.165 Uiso 1 1 calc R U . . .
C33 C 0.569(3) 0.8592(11) 0.5981(10) 0.075(4) Uani 1 1 d . . . . .
H33 H 0.475630 0.872214 0.550279 0.090 Uiso 1 1 calc R U . . .


_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
Co1 O1 2.110(6) . ?
Co1 O2 2.114(6) . ?
Co1 O3 2.127(6) . ?
Co1 O4 2.048(6) . ?
Co1 N1 2.213(7) . ?
Co1 N2 2.188(7) 1_554 ?
P1 O4 1.514(7) . ?
P1 O12 1.522(6) . ?
P1 O13 1.539(6) . ?
P1 O14 1.626(6) . ?
P2 O2 1.522(6) . ?
P2 O5 1.507(6) . ?
P2 O6 1.509(6) . ?
P2 O7 1.626(6) . ?
O1 H1A 0.8674 . ?
O1 H1B 0.8691 . ?
O3 H3A 0.8704 . ?
O3 H3B 0.8685 . ?
O7 C13 1.437(9) . ?
O8 H8 0.8200 . ?
O8 C15 1.444(10) . ?
O9 C14 1.442(10) . ?
O9 C17 1.426(11) . ?
O10 C18 1.215(11) . ?
O11 C19 1.218(11) . ?
O14 C22 1.425(10) . ?
O15 H15 0.8200 . ?
O15 C24 1.455(10) . ?
O16 C23 1.448(10) . ?
O16 C26 1.409(10) . ?
O17 C30 1.244(11) . ?
O18 C29 1.226(11) . ?
O28 H28A 0.8513 . ?
O28 H28B 0.8511 . ?
N1 C1 1.353(11) . ?
N1 C5 1.326(11) . ?
N2 C7 1.349(10) . ?
N2 C11 1.333(11) . ?
N3 N4 1.418(8) . ?
N3 C12 1.253(12) . ?
N4 C6 1.256(12) . ?
N5 C17 1.449(11) . ?
N5 C18 1.379(11) . ?
N5 C21 1.389(10) . ?
N6 H6 0.8600 . ?
N6 C18 1.389(12) . ?
N6 C19 1.381(11) . ?
N7 C26 1.479(12) . ?
N7 C27 1.368(11) . ?
N7 C30 1.363(11) . ?
N8 H8A 0.8600 . ?
N8 C29 1.387(11) . ?
N8 C30 1.355(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(12) . ?
C3 C4 1.384(13) . ?
C3 C6 1.473(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(12) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.380(11) . ?
C8 H8B 0.9300 . ?
C8 C9 1.404(12) . ?
C9 C10 1.392(12) . ?
C9 C12 1.468(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(11) . ?
C14 H14 0.9800 . ?
C14 C15 1.539(12) . ?
C15 H15A 0.9800 . ?
C15 C16 1.509(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.549(13) . ?
C17 H17 0.9800 . ?
C19 C20 1.452(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.327(12) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.524(11) . ?
C23 H23 0.9800 . ?
C23 C24 1.507(13) . ?
C24 H24 0.9800 . ?
C24 C25 1.504(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(15) . ?
C26 H26 0.9800 . ?
C27 H27 0.9300 . ?
C27 C28 1.338(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.437(13) . ?
Co2 O19 2.069(7) . ?
Co2 O20 2.085(6) . ?
Co2 O21 2.093(6) . ?
Co2 O22 2.128(6) . ?
Co2 O23 2.147(7) . ?
Co2 O24 2.095(7) . ?
O19 H19A 0.8521 . ?
O19 H19B 0.8519 . ?
O20 H20A 0.9030 . ?
O20 H20B 0.9044 . ?
O21 H21A 0.8494 . ?
O21 H21B 0.8501 . ?
O22 H22C 0.8604 . ?
O22 H22D 0.8596 . ?
O23 H23A 0.9150 . ?
O23 H23B 0.9158 . ?
O24 H24A 0.8503 . ?
O24 H24B 0.8501 . ?
O25 H25C 0.8486 . ?
O25 H25D 0.8512 . ?
O26 H26A 0.8491 . ?
O26 H26B 0.8508 . ?
O27 H27A 0.8502 . ?
O27 H27B 0.8514 . ?
O32 C33 1.35(2) . ?
N9 C31 1.50(2) . ?
N9 C32 1.378(19) . ?
N9 C33 1.250(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?

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 O2 91.5(2) . . ?
O1 Co1 O3 176.5(3) . . ?
O1 Co1 N1 82.4(2) . . ?
O1 Co1 N2 95.2(3) . 1_554 ?
O2 Co1 O3 88.3(2) . . ?
O2 Co1 N1 87.2(3) . . ?
O2 Co1 N2 92.1(3) . 1_554 ?
O3 Co1 N1 101.1(3) . . ?
O3 Co1 N2 81.3(2) . 1_554 ?
O4 Co1 O1 91.7(3) . . ?
O4 Co1 O2 175.4(3) . . ?
O4 Co1 O3 88.7(2) . . ?
O4 Co1 N1 90.0(2) . . ?
O4 Co1 N2 90.8(2) . 1_554 ?
N2 Co1 N1 177.5(3) 1_554 . ?
O4 P1 O12 114.1(3) . . ?
O4 P1 O13 113.8(3) . . ?
O4 P1 O14 103.6(3) . . ?
O12 P1 O13 111.3(3) . . ?
O12 P1 O14 107.2(3) . . ?
O13 P1 O14 106.0(3) . . ?
O2 P2 O7 107.8(3) . . ?
O5 P2 O2 112.8(3) . . ?
O5 P2 O6 113.0(3) . . ?
O5 P2 O7 103.1(3) . . ?
O6 P2 O2 112.5(4) . . ?
O6 P2 O7 106.9(3) . . ?
Co1 O1 H1A 110.7 . . ?
Co1 O1 H1B 110.6 . . ?
H1A O1 H1B 103.4 . . ?
P2 O2 Co1 136.0(4) . . ?
Co1 O3 H3A 110.4 . . ?
Co1 O3 H3B 110.3 . . ?
H3A O3 H3B 103.5 . . ?
P1 O4 Co1 141.1(4) . . ?
C13 O7 P2 116.8(5) . . ?
C15 O8 H8 109.5 . . ?
C17 O9 C14 110.1(7) . . ?
C22 O14 P1 117.6(5) . . ?
C24 O15 H15 109.5 . . ?
C26 O16 C23 109.9(7) . . ?
H28A O28 H28B 104.4 . . ?
C1 N1 Co1 116.3(5) . . ?
C5 N1 Co1 125.1(6) . . ?
C5 N1 C1 118.3(7) . . ?
C7 N2 Co1 121.6(5) . 1_556 ?
C11 N2 Co1 120.7(5) . 1_556 ?
C11 N2 C7 117.1(7) . . ?
C12 N3 N4 113.3(8) . . ?
C6 N4 N3 111.2(8) . . ?
C18 N5 C17 118.2(7) . . ?
C18 N5 C21 120.9(7) . . ?
C21 N5 C17 120.7(7) . . ?
C18 N6 H6 116.5 . . ?
C19 N6 H6 116.5 . . ?
C19 N6 C18 127.1(8) . . ?
C27 N7 C26 120.1(7) . . ?
C30 N7 C26 119.1(7) . . ?
C30 N7 C27 120.7(8) . . ?
C29 N8 H8A 116.6 . . ?
C30 N8 H8A 116.6 . . ?
C30 N8 C29 126.7(8) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(8) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 123.2(8) . . ?
C4 C3 C2 117.5(8) . . ?
C4 C3 C6 119.3(8) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(9) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.2(9) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N4 C6 C3 122.2(9) . . ?
N4 C6 H6A 118.9 . . ?
C3 C6 H6A 118.9 . . ?
N2 C7 H7 118.3 . . ?
N2 C7 C8 123.4(8) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8B 120.8 . . ?
C7 C8 C9 118.5(8) . . ?
C9 C8 H8B 120.8 . . ?
C8 C9 C12 119.6(8) . . ?
C10 C9 C8 117.9(7) . . ?
C10 C9 C12 122.5(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 124.0(8) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N3 C12 C9 121.9(9) . . ?
N3 C12 H12 119.0 . . ?
C9 C12 H12 119.0 . . ?
O7 C13 H13A 109.9 . . ?
O7 C13 H13B 109.9 . . ?
O7 C13 C14 109.0(7) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O9 C14 C13 111.2(7) . . ?
O9 C14 H14 108.1 . . ?
O9 C14 C15 105.5(7) . . ?
C13 C14 H14 108.1 . . ?
C13 C14 C15 115.6(7) . . ?
C15 C14 H14 108.1 . . ?
O8 C15 C14 107.0(7) . . ?
O8 C15 H15A 111.7 . . ?
O8 C15 C16 110.8(7) . . ?
C14 C15 H15A 111.7 . . ?
C16 C15 C14 103.7(7) . . ?
C16 C15 H15A 111.7 . . ?
C15 C16 H16A 111.7 . . ?
C15 C16 H16B 111.7 . . ?
C15 C16 C17 100.4(7) . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16A 111.7 . . ?
C17 C16 H16B 111.7 . . ?
O9 C17 N5 107.7(7) . . ?
O9 C17 C16 105.3(7) . . ?
O9 C17 H17 109.1 . . ?
N5 C17 C16 116.2(7) . . ?
N5 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
O10 C18 N5 123.2(8) . . ?
O10 C18 N6 121.7(8) . . ?
N5 C18 N6 115.2(8) . . ?
O11 C19 N6 120.3(8) . . ?
O11 C19 C20 125.9(8) . . ?
N6 C19 C20 113.8(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20 119.8 . . ?
N5 C21 H21 118.7 . . ?
C20 C21 N5 122.6(8) . . ?
C20 C21 H21 118.7 . . ?
O14 C22 H22A 109.8 . . ?
O14 C22 H22B 109.8 . . ?
O14 C22 C23 109.4(7) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O16 C23 C22 111.1(7) . . ?
O16 C23 H23 108.3 . . ?
O16 C23 C24 105.7(7) . . ?
C22 C23 H23 108.3 . . ?
C24 C23 C22 114.9(8) . . ?
C24 C23 H23 108.3 . . ?
O15 C24 C23 107.1(7) . . ?
O15 C24 H24 111.6 . . ?
O15 C24 C25 111.3(7) . . ?
C23 C24 H24 111.6 . . ?
C25 C24 C23 103.1(7) . . ?
C25 C24 H24 111.6 . . ?
C24 C25 H25A 111.5 . . ?
C24 C25 H25B 111.5 . . ?
C24 C25 C26 101.5(8) . . ?
H25A C25 H25B 109.3 . . ?
C26 C25 H25A 111.5 . . ?
C26 C25 H25B 111.5 . . ?
O16 C26 N7 107.7(7) . . ?
O16 C26 C25 106.2(7) . . ?
O16 C26 H26 109.3 . . ?
N7 C26 C25 114.8(8) . . ?
N7 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
N7 C27 H27 118.3 . . ?
C28 C27 N7 123.4(8) . . ?
C28 C27 H27 118.3 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(9) . . ?
C29 C28 H28 120.7 . . ?
O18 C29 N8 119.2(8) . . ?
O18 C29 C28 126.3(9) . . ?
N8 C29 C28 114.5(8) . . ?
O17 C30 N7 122.0(8) . . ?
O17 C30 N8 122.1(8) . . ?
N8 C30 N7 115.9(8) . . ?
O19 Co2 O20 89.1(3) . . ?
O19 Co2 O21 94.8(3) . . ?
O19 Co2 O22 85.3(3) . . ?
O19 Co2 O23 90.5(3) . . ?
O19 Co2 O24 173.0(4) . . ?
O20 Co2 O21 87.4(3) . . ?
O20 Co2 O22 172.8(3) . . ?
O20 Co2 O23 90.4(3) . . ?
O20 Co2 O24 95.6(3) . . ?
O21 Co2 O22 88.5(3) . . ?
O21 Co2 O23 174.2(3) . . ?
O21 Co2 O24 90.5(3) . . ?
O22 Co2 O23 94.2(3) . . ?
O24 Co2 O22 90.3(3) . . ?
O24 Co2 O23 84.3(3) . . ?
Co2 O19 H19A 109.7 . . ?
Co2 O19 H19B 109.6 . . ?
H19A O19 H19B 104.5 . . ?
Co2 O20 H20A 112.2 . . ?
Co2 O20 H20B 112.6 . . ?
H20A O20 H20B 101.2 . . ?
Co2 O21 H21A 128.1 . . ?
Co2 O21 H21B 126.3 . . ?
H21A O21 H21B 104.5 . . ?
Co2 O22 H22C 110.1 . . ?
Co2 O22 H22D 110.0 . . ?
H22C O22 H22D 104.1 . . ?
Co2 O23 H23A 112.9 . . ?
Co2 O23 H23B 112.8 . . ?
H23A O23 H23B 101.0 . . ?
Co2 O24 H24A 123.1 . . ?
Co2 O24 H24B 122.4 . . ?
H24A O24 H24B 104.6 . . ?
H25C O25 H25D 104.5 . . ?
H26A O26 H26B 104.3 . . ?
H27A O27 H27B 104.4 . . ?
C32 N9 C31 111.7(14) . . ?
C33 N9 C31 119.3(15) . . ?
C33 N9 C32 127.9(17) . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O32 C33 H33 120.0 . . ?
N9 C33 O32 120.1(15) . . ?
N9 C33 H33 120.0 . . ?

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
O1 H1A O13 0.87 1.92 2.697(8) 149.2 1_455 yes
O1 H1B O5 0.87 1.95 2.758(8) 154.6 . yes
O3 H3A O5 0.87 1.86 2.653(8) 149.9 1_655 yes
O3 H3B O13 0.87 1.99 2.820(8) 159.4 . yes
O8 H8 O26 0.82 1.90 2.698(14) 164.9 1_464 yes
O15 H15 O8 0.82 1.93 2.746(10) 176.2 1_646 yes
O28 H28A O5 0.85 2.07 2.831(9) 147.8 1_655 yes
O28 H28B O2 0.85 2.05 2.789(9) 145.1 . yes
N6 H6 O17 0.86 1.98 2.829(10) 170.8 1_454 yes
N8 H8A O10 0.86 1.97 2.825(9) 172.5 1_656 yes
O19 H19A O12 0.85 1.84 2.679(9) 167.0 1_565 yes
O19 H19B O32 0.85 1.95 2.713(13) 148.0 . yes
O20 H20A O25 0.90 1.99 2.710(9) 135.3 . yes
O21 H21A O13 0.85 2.12 2.730(8) 128.4 1_465 yes
O22 H22C O27 0.86 2.02 2.731(10) 139.2 . yes
O22 H22D O12 0.86 2.05 2.883(9) 164.3 1_565 yes
O23 H23A O25 0.92 1.97 2.865(11) 164.8 1_655 yes
O23 H23B O28 0.92 1.98 2.857(11) 160.9 . yes
O24 H24A O31 0.85 1.95 2.782(16) 167.6 . yes
O24 H24B O6 0.85 1.95 2.725(9) 151.3 . yes
O25 H25C O18 0.85 1.91 2.732(10) 162.4 1_455 yes
O25 H25D O6 0.85 2.11 2.788(9) 136.4 . yes
O26 H26A O30 0.85 2.00 2.773(17) 151.2 . yes
O26 H26B O15 0.85 1.98 2.817(13) 167.1 1_455 yes
O27 H27A O28 0.85 2.09 2.826(10) 145.0 . yes
O27 H27B O6 0.85 2.03 2.867(9) 166.0 1_655 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 N1 C1 C2 -173.5(6) . . . . ?
Co1 N1 C5 C4 173.5(7) . . . . ?
Co1 N2 C7 C8 -172.2(7) 1_556 . . . ?
Co1 N2 C11 C10 172.2(7) 1_556 . . . ?
P1 O14 C22 C23 -168.8(6) . . . . ?
P2 O7 C13 C14 179.4(5) . . . . ?
O2 P2 O7 C13 -69.4(6) . . . . ?
O4 P1 O14 C22 -179.7(6) . . . . ?
O5 P2 O2 Co1 9.0(7) . . . . ?
O5 P2 O7 C13 171.1(6) . . . . ?
O6 P2 O2 Co1 138.3(5) . . . . ?
O6 P2 O7 C13 51.7(6) . . . . ?
O7 P2 O2 Co1 -104.1(5) . . . . ?
O7 C13 C14 O9 -63.7(9) . . . . ?
O7 C13 C14 C15 56.6(9) . . . . ?
O8 C15 C16 C17 77.9(8) . . . . ?
O9 C14 C15 O8 -92.0(8) . . . . ?
O9 C14 C15 C16 25.1(8) . . . . ?
O11 C19 C20 C21 177.1(10) . . . . ?
O12 P1 O4 Co1 -131.0(6) . . . . ?
O12 P1 O14 C22 59.3(7) . . . . ?
O13 P1 O4 Co1 -1.9(7) . . . . ?
O13 P1 O14 C22 -59.7(7) . . . . ?
O14 P1 O4 Co1 112.8(6) . . . . ?
O14 C22 C23 O16 -74.5(10) . . . . ?
O14 C22 C23 C24 45.4(10) . . . . ?
O15 C24 C25 C26 78.3(9) . . . . ?
O16 C23 C24 O15 -88.4(8) . . . . ?
O16 C23 C24 C25 29.1(9) . . . . ?
N1 C1 C2 C3 -1.3(13) . . . . ?
N2 C7 C8 C9 0.5(15) . . . . ?
N3 N4 C6 C3 179.5(9) . . . . ?
N4 N3 C12 C9 -179.6(9) . . . . ?
N6 C19 C20 C21 -2.4(13) . . . . ?
N7 C27 C28 C29 1.8(15) . . . . ?
C1 N1 C5 C4 0.2(14) . . . . ?
C1 C2 C3 C4 1.5(13) . . . . ?
C1 C2 C3 C6 -179.1(9) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C2 C3 C6 N4 -1.3(16) . . . . ?
C3 C4 C5 N1 0.1(16) . . . . ?
C4 C3 C6 N4 178.0(10) . . . . ?
C5 N1 C1 C2 0.4(13) . . . . ?
C6 C3 C4 C5 179.6(9) . . . . ?
C7 N2 C11 C10 0.4(13) . . . . ?
C7 C8 C9 C10 -0.4(14) . . . . ?
C7 C8 C9 C12 -179.5(9) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
C8 C9 C12 N3 179.8(10) . . . . ?
C9 C10 C11 N2 -0.4(14) . . . . ?
C10 C9 C12 N3 0.8(15) . . . . ?
C11 N2 C7 C8 -0.4(13) . . . . ?
C12 N3 N4 C6 -172.7(10) . . . . ?
C12 C9 C10 C11 179.4(9) . . . . ?
C13 C14 C15 O8 144.6(7) . . . . ?
C13 C14 C15 C16 -98.2(8) . . . . ?
C14 O9 C17 N5 -146.5(6) . . . . ?
C14 O9 C17 C16 -21.9(9) . . . . ?
C14 C15 C16 C17 -36.5(8) . . . . ?
C15 C16 C17 O9 36.4(8) . . . . ?
C15 C16 C17 N5 155.5(7) . . . . ?
C17 O9 C14 C13 124.4(7) . . . . ?
C17 O9 C14 C15 -1.7(8) . . . . ?
C17 N5 C18 O10 -4.3(14) . . . . ?
C17 N5 C18 N6 175.7(8) . . . . ?
C17 N5 C21 C20 -176.3(9) . . . . ?
C18 N5 C17 O9 -108.5(9) . . . . ?
C18 N5 C17 C16 133.7(8) . . . . ?
C18 N5 C21 C20 -0.5(14) . . . . ?
C18 N6 C19 O11 -177.6(10) . . . . ?
C18 N6 C19 C20 1.9(14) . . . . ?
C19 N6 C18 O10 179.3(10) . . . . ?
C19 N6 C18 N5 -0.7(14) . . . . ?
C19 C20 C21 N5 1.9(15) . . . . ?
C21 N5 C17 O9 67.3(10) . . . . ?
C21 N5 C17 C16 -50.4(11) . . . . ?
C21 N5 C18 O10 179.9(9) . . . . ?
C21 N5 C18 N6 -0.1(13) . . . . ?
C22 C23 C24 O15 148.7(7) . . . . ?
C22 C23 C24 C25 -93.7(9) . . . . ?
C23 O16 C26 N7 -137.5(7) . . . . ?
C23 O16 C26 C25 -14.0(9) . . . . ?
C23 C24 C25 C26 -36.2(9) . . . . ?
C24 C25 C26 O16 31.6(9) . . . . ?
C24 C25 C26 N7 150.4(7) . . . . ?
C26 O16 C23 C22 115.9(8) . . . . ?
C26 O16 C23 C24 -9.4(9) . . . . ?
C26 N7 C27 C28 -175.6(9) . . . . ?
C26 N7 C30 O17 -6.7(15) . . . . ?
C26 N7 C30 N8 175.4(8) . . . . ?
C27 N7 C26 O16 39.5(11) . . . . ?
C27 N7 C26 C25 -78.6(11) . . . . ?
C27 N7 C30 O17 177.0(10) . . . . ?
C27 N7 C30 N8 -0.9(14) . . . . ?
C27 C28 C29 O18 176.3(10) . . . . ?
C27 C28 C29 N8 -3.6(14) . . . . ?
C29 N8 C30 O17 -179.3(10) . . . . ?
C29 N8 C30 N7 -1.4(15) . . . . ?
C30 N7 C26 O16 -136.8(9) . . . . ?
C30 N7 C26 C25 105.2(10) . . . . ?
C30 N7 C27 C28 0.6(15) . . . . ?
C30 N8 C29 O18 -176.3(10) . . . . ?
C30 N8 C29 C28 3.6(15) . . . . ?
C31 N9 C33 O32 172.0(14) . . . . ?
C32 N9 C33 O32 5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2288980'
loop_
_audit_author_name
_audit_author_address
'Zhongkui Li'
;beijing institute of technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Co N8 O20 P2, Co H12 O6, H2 O'
_chemical_formula_sum            'C30 H50 Co2 N8 O27 P2'
_chemical_formula_weight         1134.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.9314(10)
_cell_length_b                   13.624(2)
_cell_length_c                   15.739(2)
_cell_angle_alpha                115.138(4)
_cell_angle_beta                 93.184(4)
_cell_angle_gamma                96.631(5)
_cell_volume                     1327.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6681.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.1724
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9661
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                5080
_reflns_number_total             8522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(5)
 0.11(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H,H) groups
3. Restrained distances
 H4b-O4
 0.85 with sigma of 0.02
 O2-H2b
 0.85 with sigma of 0.02
 H24b-O24
 0.85 with sigma of 0.02
 O24-H24a
 0.85 with sigma of 0.02
 O27-H27a
 0.85 with sigma of 0.02
 O27-H27b
 0.85 with sigma of 0.02
 O19-C25
 1.4 with sigma of 0.02
 H2b-H4b_$4
 2.12 with sigma of 0.02
 H2a-O13_$4
 1.9 with sigma of 0.02
 O13-H4b
 2.08 with sigma of 0.02
 O5_$1-H4a
 2.07 with sigma of 0.02
 O5-H2b
 1.9 with sigma of 0.02
 H4b-O13
 1.9 with sigma of 0.02
 H4a-O5_$1
 1.9 with sigma of 0.02
 O1-H27a
 1.85 with sigma of 0.02
 H9-H19_$7
 2.12 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(C12) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(Co2)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C19) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(O20) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O18) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O19)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed X: Co2(0.08473)
 Fixed Y: Co2(-0.02316)
 Fixed Z: Co1(0.65621)
6.a Free rotating group:
 O27(H24a,H24b,H27a,H27b)
6.b Rotating group:
 O2(H2a,H2b), O4(H4a,H4b), O21(H21a,H21b), O22(H22c,H22d), O23(H23a,H23b),
 O25(H25a,H25b), O26(H26a,H26b)
6.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26)
6.d Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C22(H22a,H22b)
6.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C1(H1), C6(H6), C7(H7), C8(H8), C12(H12), C11(H11),
 C9(H9a), N6(H6a), C19(H19a), C18(H18), C28(H28), C27(H27), N8(H8a)
6.f Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,N1,C1), C8(N4,C12,C11,C10,C9), N6(C20,C19,C18,N5,C21), C28(C27,N7,
 C30,N8,C29)
6.g Tetrahedral OH refined with riding coordinates:
 O19(H19), O20(H20)
6.h Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.4777(4) 0.4684(2) 0.656210 0.0205(5) Uani 1 1 d . . . . .
P1 P 0.6817(7) 0.2371(4) 0.5787(3) 0.0193(10) Uani 1 1 d . . . . .
P2 P 0.2770(7) 0.6995(4) 0.7475(3) 0.0232(11) Uani 1 1 d . . . . .
O1 O 0.5183(15) 0.3035(9) 0.5869(7) 0.018(2) Uani 1 1 d D U . . .
O2 O 0.7778(15) 0.5101(9) 0.7082(8) 0.028(3) Uani 1 1 d D U . . .
H2A H 0.845150 0.559095 0.706119 0.042 Uiso 1 1 d DR U . . .
H2B H 0.837709 0.450788 0.698784 0.042 Uiso 1 1 d DR U . . .
O3 O 0.4424(18) 0.6317(9) 0.7276(8) 0.030(3) Uani 1 1 d . U . . .
O4 O 0.1751(16) 0.4279(9) 0.6079(9) 0.034(3) Uani 1 1 d D U . . .
H4A H 0.123296 0.368241 0.612445 0.051 Uiso 1 1 d DR U . . .
H4B H 0.108371 0.478017 0.644545 0.051 Uiso 1 1 d DR U . . .
O5 O 0.8663(14) 0.3033(9) 0.6323(8) 0.024(3) Uani 1 1 d D U . . .
O6 O 0.6261(15) 0.1379(9) 0.5971(8) 0.026(3) Uani 1 1 d . U . . .
O7 O 0.7343(17) 0.1941(9) 0.4720(8) 0.031(3) Uani 1 1 d . U . . .
O8 O 0.6892(18) 0.1886(10) 0.2858(8) 0.037(3) Uani 1 1 d . U . . .
O9 O 0.892(2) -0.0296(11) 0.2058(9) 0.063(4) Uani 1 1 d . U . . .
H9 H 0.894216 -0.088137 0.208536 0.095 Uiso 1 1 calc DR U . . .
O10 O 1.184(2) 0.1346(13) 0.2709(11) 0.065(4) Uani 1 1 d . U . . .
H10 H 1.167860 0.076311 0.223062 0.098 Uiso 1 1 calc R U . . .
O11 O 0.934(2) 0.3247(11) 0.1580(9) 0.050(4) Uani 1 1 d . U . . .
O12 O 1.051(2) 0.6568(12) 0.4089(9) 0.052(4) Uani 1 1 d . . . . .
O13 O 0.0838(17) 0.6335(10) 0.6837(9) 0.037(3) Uani 1 1 d D U . . .
O14 O 0.3296(18) 0.8089(9) 0.7422(8) 0.033(3) Uani 1 1 d . U . . .
O15 O 0.244(2) 0.7267(10) 0.8545(8) 0.043(3) Uani 1 1 d . U . . .
O16 O 0.012(2) 0.7539(12) 1.0066(10) 0.059(4) Uani 1 1 d . U . . .
O17 O -0.082(2) 0.2561(11) 0.8926(10) 0.051(4) Uani 1 1 d . U . . .
O18 O 0.012(2) 0.5807(11) 1.1624(9) 0.054(4) Uani 1 1 d . U . . .
O19 O 0.265(3) 0.8429(13) 1.2088(10) 0.087(5) Uani 1 1 d D U . . .
H19 H 0.186505 0.881087 1.203012 0.130 Uiso 1 1 calc R U . . .
O20 O 0.521(3) 0.8663(15) 1.0853(12) 0.103(5) Uani 1 1 d . U . . .
H20 H 0.614752 0.838937 1.060477 0.155 Uiso 1 1 calc R U . . .
N2 N 0.471(3) 0.4448(14) 0.1898(12) 0.047(5) Uani 1 1 d . U . . .
N3 N 0.478(2) 0.4766(14) 0.1142(12) 0.043(4) Uani 1 1 d . U . . .
C2 C 0.4683(17) 0.4096(7) 0.3549(6) 0.032(4) Uani 1 1 d G . . . .
H2 H 0.445178 0.347973 0.296922 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5018(16) 0.5138(8) 0.3582(6) 0.019(4) Uani 1 1 d G U . . .
C4 C 0.5365(17) 0.6058(7) 0.4449(7) 0.034(5) Uani 1 1 d G . . . .
H4 H 0.558850 0.675574 0.447118 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5376(17) 0.5937(7) 0.5282(5) 0.031(4) Uani 1 1 d G U . . .
H5 H 0.560781 0.655294 0.586233 0.037 Uiso 1 1 calc R U . . .
N1 N 0.5041(15) 0.4895(8) 0.5249(6) 0.026(4) Uani 1 1 d G U . . .
C1 C 0.4695(16) 0.3974(7) 0.4383(7) 0.027(4) Uani 1 1 d G U . . .
H1 H 0.447109 0.327692 0.436040 0.033 Uiso 1 1 calc R U . . .
C6 C 0.501(3) 0.5290(17) 0.2696(13) 0.038(5) Uani 1 1 d . . . . .
H6 H 0.523170 0.599127 0.272652 0.045 Uiso 1 1 calc R U . . .
C7 C 0.455(3) 0.3977(17) 0.0347(14) 0.044(6) Uani 1 1 d . . . . .
H7 H 0.435221 0.326471 0.029160 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3885(18) 0.3411(7) -0.2215(7) 0.044(5) Uani 1 1 d G . . . .
H8 H 0.344726 0.281490 -0.279367 0.053 Uiso 1 1 calc R U . . .
N4 N 0.4488(15) 0.4439(8) -0.2176(6) 0.026(4) Uani 1 1 d G . . . .
C12 C 0.5143(15) 0.5330(7) -0.1312(7) 0.023(4) Uani 1 1 d G U . . .
H12 H 0.554623 0.601829 -0.128565 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5195(17) 0.5192(9) -0.0485(5) 0.028(4) Uani 1 1 d G . . . .
H11 H 0.563267 0.578778 0.009338 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4592(18) 0.4163(11) -0.0524(7) 0.045(6) Uani 1 1 d G . . . .
C9 C 0.394(2) 0.3273(8) -0.1389(9) 0.055(6) Uani 1 1 d G . . . .
H9A H 0.353371 0.258438 -0.141461 0.066 Uiso 1 1 calc R U . . .
C13 C 0.591(3) 0.1141(13) 0.3950(11) 0.031(4) Uani 1 1 d . . . . .
H13A H 0.470312 0.143884 0.394908 0.038 Uiso 1 1 calc R U . . .
H13B H 0.561875 0.047748 0.403624 0.038 Uiso 1 1 calc R U . . .
C14 C 0.673(3) 0.0875(15) 0.3016(12) 0.034(4) Uani 1 1 d . U . . .
H14 H 0.580369 0.029950 0.251019 0.041 Uiso 1 1 calc R U . . .
C15 C 0.867(3) 0.0512(14) 0.2950(11) 0.037(5) Uani 1 1 d . . . . .
H15 H 0.896672 0.027489 0.344270 0.044 Uiso 1 1 calc R U . . .
C16 C 1.012(3) 0.1512(17) 0.3083(15) 0.045(5) Uani 1 1 d . . . . .
H16 H 1.042844 0.197799 0.376359 0.054 Uiso 1 1 calc R U . . .
C17 C 0.881(3) 0.2093(14) 0.2668(13) 0.031(4) Uani 1 1 d . U . . .
H17 H 0.883647 0.178142 0.198244 0.037 Uiso 1 1 calc R U . . .
N6 N 0.9947(16) 0.4923(8) 0.2853(6) 0.027(3) Uani 1 1 d G . . . .
H6A H 1.010365 0.524261 0.248843 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0112(19) 0.5543(6) 0.3826(7) 0.043(6) Uani 1 1 d G . . . .
C19 C 0.9859(19) 0.5027(8) 0.4416(5) 0.028(4) Uani 1 1 d G U . . .
H19A H 0.996999 0.544181 0.506695 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9441(16) 0.3889(8) 0.4032(6) 0.034(5) Uani 1 1 d G . . . .
H18 H 0.927109 0.354330 0.442648 0.041 Uiso 1 1 calc R U . . .
N5 N 0.9275(16) 0.3268(6) 0.3059(7) 0.033(4) Uani 1 1 d G U . . .
C21 C 0.9528(16) 0.3785(8) 0.2469(5) 0.032(4) Uani 1 1 d G U . . .
C22 C 0.201(3) 0.8301(14) 0.9186(12) 0.041(5) Uani 1 1 d . . . . .
H22A H 0.078814 0.844110 0.896305 0.049 Uiso 1 1 calc R U . . .
H22B H 0.304284 0.888492 0.925517 0.049 Uiso 1 1 calc R U . . .
C23 C 0.187(4) 0.8237(19) 1.0116(15) 0.057(6) Uani 1 1 d . U . . .
H23 H 0.175767 0.897588 1.058943 0.069 Uiso 1 1 calc R U . . .
C24 C 0.350(4) 0.7871(19) 1.0486(13) 0.066(8) Uani 1 1 d . . . . .
H24 H 0.383374 0.722221 0.996440 0.079 Uiso 1 1 calc R U . . .
C25 C 0.270(4) 0.7517(17) 1.1187(12) 0.071(8) Uani 1 1 d D . . . .
H25 H 0.335216 0.694238 1.124368 0.086 Uiso 1 1 calc R U . . .
C26 C 0.054(4) 0.7094(19) 1.0735(16) 0.066(7) Uani 1 1 d . U . . .
H26 H -0.034048 0.732344 1.122790 0.079 Uiso 1 1 calc R U . . .
C28 C -0.0414(18) 0.4171(9) 0.8747(5) 0.043(5) Uani 1 1 d G . . . .
H28 H -0.055019 0.380107 0.809116 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0061(18) 0.5311(9) 0.9190(7) 0.034(5) Uani 1 1 d G U . . .
H27 H 0.003903 0.570408 0.882987 0.041 Uiso 1 1 calc R U . . .
N7 N 0.0143(17) 0.5865(7) 1.0170(7) 0.038(4) Uani 1 1 d G U . . .
C30 C -0.0006(17) 0.5278(8) 1.0708(5) 0.041(5) Uani 1 1 d G U . . .
N8 N -0.0359(17) 0.4138(8) 1.0265(7) 0.045(4) Uani 1 1 d G . . . .
H8A H -0.045122 0.377456 1.059798 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0563(16) 0.3584(7) 0.9285(7) 0.030(5) Uani 1 1 d G . . . .
Co2 Co 0.084729 -0.023161 0.6476(2) 0.0312(6) Uani 1 1 d . U . . .
O21 O -0.173(2) -0.1347(11) 0.6037(9) 0.053(3) Uani 1 1 d . U . . .
H21A H -0.216170 -0.181314 0.628723 0.080 Uiso 1 1 d R U . . .
H21B H -0.270060 -0.148156 0.556820 0.080 Uiso 1 1 d R U . . .
O22 O 0.1063(18) -0.0312(10) 0.7777(8) 0.041(3) Uani 1 1 d . U . . .
H22C H 0.172951 0.030701 0.822833 0.062 Uiso 1 1 d R U . . .
H22D H 0.179224 -0.080456 0.779380 0.062 Uiso 1 1 d R U . . .
O23 O 0.2258(19) -0.1663(10) 0.5871(8) 0.041(3) Uani 1 1 d . U . . .
H23A H 0.287749 -0.177191 0.631593 0.061 Uiso 1 1 d R U . . .
H23B H 0.139235 -0.225979 0.558553 0.061 Uiso 1 1 d R U . . .
O24 O 0.063(2) -0.0189(11) 0.5185(8) 0.049(3) Uani 1 1 d D U . . .
O25 O 0.3556(18) 0.0758(9) 0.6923(9) 0.040(3) Uani 1 1 d . U . . .
H25A H 0.423543 0.066122 0.644451 0.060 Uiso 1 1 d R U . . .
H25B H 0.429614 0.056450 0.728129 0.060 Uiso 1 1 d R U . . .
O26 O -0.0618(19) 0.1123(10) 0.7014(9) 0.050(3) Uani 1 1 d . U . . .
H26A H -0.063957 0.138046 0.764339 0.075 Uiso 1 1 d R U . . .
H26B H -0.191320 0.095926 0.680933 0.075 Uiso 1 1 d R U . . .
O27 O 0.1613(18) 0.1761(9) 0.5237(8) 0.040(3) Uani 1 1 d DG U . . .
H24A H -0.050480 -0.049588 0.488150 0.061 Uiso 1 1 d DG U . . .
H24B H 0.118207 -0.064855 0.474174 0.061 Uiso 1 1 d DG U . . .
H27A H 0.270834 0.228180 0.575340 0.061 Uiso 1 1 d DG U . . .
H27B H 0.134163 0.108096 0.509800 0.061 Uiso 1 1 d DG U . . .


_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
Co1 O1 2.101(10) . ?
Co1 O2 2.112(11) . ?
Co1 O3 2.075(11) . ?
Co1 O4 2.116(11) . ?
Co1 N1 2.218(7) . ?
Co1 N4 2.165(15) 1_556 ?
P1 O1 1.507(10) . ?
P1 O5 1.459(11) . ?
P1 O6 1.511(11) . ?
P1 O7 1.605(12) . ?
P2 O3 1.517(12) . ?
P2 O13 1.554(13) . ?
P2 O14 1.532(11) . ?
P2 O15 1.597(12) . ?
O2 H2A 0.7826 . ?
O2 H2B 0.9117 . ?
O4 H4A 0.8831 . ?
O4 H4B 0.8838 . ?
O7 C13 1.464(19) . ?
O8 C14 1.493(19) . ?
O8 C17 1.40(2) . ?
O9 H9 0.8200 . ?
O9 C15 1.404(18) . ?
O10 H10 0.8200 . ?
O10 C16 1.36(2) . ?
O11 C21 1.265(14) . ?
O12 C20 1.267(15) . ?
O15 C22 1.420(19) . ?
O16 C23 1.42(3) . ?
O16 C26 1.45(2) . ?
O17 C29 1.247(14) . ?
O18 C30 1.301(14) . ?
O19 H19 0.8200 . ?
O19 C25 1.442(18) . ?
O20 H20 0.8200 . ?
O20 C24 1.41(3) . ?
N2 N3 1.430(17) . ?
N2 C6 1.28(2) . ?
N3 C7 1.24(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.494(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 N1 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C10 1.50(2) . ?
C8 H8 0.9300 . ?
C8 N4 1.3900 . ?
C8 C9 1.3900 . ?
N4 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 H9A 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.52(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.47(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.53(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.56(2) . ?
C17 H17 0.9800 . ?
C17 N5 1.439(18) . ?
N6 H6A 0.8600 . ?
N6 C20 1.3900 . ?
N6 C21 1.3900 . ?
C20 C19 1.3900 . ?
C19 H19A 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 N5 1.3900 . ?
N5 C21 1.3900 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.51(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.48(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.49(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.56(3) . ?
C26 H26 0.9800 . ?
C26 N7 1.51(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C28 C29 1.3900 . ?
C27 H27 0.9300 . ?
C27 N7 1.3900 . ?
N7 C30 1.3900 . ?
C30 N8 1.3900 . ?
N8 H8A 0.8600 . ?
N8 C29 1.3900 . ?
Co2 O21 2.080(13) . ?
Co2 O22 2.095(12) . ?
Co2 O23 2.153(12) . ?
Co2 O24 2.055(12) . ?
Co2 O25 2.074(12) . ?
Co2 O26 2.086(12) . ?
O21 H21A 0.9105 . ?
O21 H21B 0.9115 . ?
O22 H22C 0.8903 . ?
O22 H22D 0.8938 . ?
O23 H23A 0.8757 . ?
O23 H23B 0.8770 . ?
O24 H24A 0.8588 . ?
O24 H24B 0.8583 . ?
O25 H25A 0.8804 . ?
O25 H25B 0.8815 . ?
O26 H26A 0.9017 . ?
O26 H26B 0.9058 . ?
O27 H27A 1.0284 . ?
O27 H27B 0.8511 . ?

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 O2 88.8(4) . . ?
O1 Co1 O4 91.8(4) . . ?
O1 Co1 N1 91.2(4) . . ?
O1 Co1 N4 88(2) . 1_556 ?
O2 Co1 O4 178.4(5) . . ?
O2 Co1 N1 97.3(4) . . ?
O2 Co1 N4 83(2) . 1_556 ?
O3 Co1 O1 178.5(5) . . ?
O3 Co1 O2 90.1(4) . . ?
O3 Co1 O4 89.3(5) . . ?
O3 Co1 N1 89.9(4) . . ?
O3 Co1 N4 91(2) . 1_556 ?
O4 Co1 N1 84.1(4) . . ?
O4 Co1 N4 95(2) . 1_556 ?
N4 Co1 N1 179(2) 1_556 . ?
O1 P1 O6 113.3(6) . . ?
O1 P1 O7 106.9(6) . . ?
O5 P1 O1 113.3(6) . . ?
O5 P1 O6 112.9(6) . . ?
O5 P1 O7 101.7(6) . . ?
O6 P1 O7 107.7(6) . . ?
O3 P2 O13 112.1(7) . . ?
O3 P2 O14 113.1(7) . . ?
O3 P2 O15 104.4(7) . . ?
O13 P2 O15 108.2(7) . . ?
O14 P2 O13 111.1(6) . . ?
O14 P2 O15 107.5(7) . . ?
P1 O1 Co1 137.7(7) . . ?
Co1 O2 H2A 122.6 . . ?
Co1 O2 H2B 113.4 . . ?
H2A O2 H2B 114.3 . . ?
P2 O3 Co1 138.2(8) . . ?
Co1 O4 H4A 111.2 . . ?
Co1 O4 H4B 111.8 . . ?
H4A O4 H4B 102.6 . . ?
C13 O7 P1 119.2(10) . . ?
C17 O8 C14 107.2(12) . . ?
C15 O9 H9 109.5 . . ?
C16 O10 H10 109.5 . . ?
C22 O15 P2 122.3(10) . . ?
C23 O16 C26 106.0(17) . . ?
C25 O19 H19 109.5 . . ?
C24 O20 H20 109.5 . . ?
C6 N2 N3 110.7(15) . . ?
C7 N3 N2 113.5(16) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 121.0(10) . . ?
C4 C3 C6 119.0(10) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 C4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 Co1 120.6(5) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Co1 119.1(5) . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
N2 C6 C3 119.3(17) . . ?
N2 C6 H6 120.3 . . ?
C3 C6 H6 120.3 . . ?
N3 C7 H7 119.7 . . ?
N3 C7 C10 120.6(17) . . ?
C10 C7 H7 119.7 . . ?
N4 C8 H8 120.0 . . ?
N4 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 N4 Co1 122.2(5) . 1_554 ?
C12 N4 Co1 117.5(5) . 1_554 ?
C12 N4 C8 120.0 . . ?
N4 C12 H12 120.0 . . ?
C11 C12 N4 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C7 122.2(11) . . ?
C9 C10 C7 117.8(11) . . ?
C9 C10 C11 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
O7 C13 H13A 109.9 . . ?
O7 C13 H13B 109.9 . . ?
O7 C13 C14 109.1(14) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O8 C14 C13 107.5(14) . . ?
O8 C14 H14 108.4 . . ?
C13 C14 H14 108.4 . . ?
C15 C14 O8 108.2(14) . . ?
C15 C14 C13 115.8(14) . . ?
C15 C14 H14 108.4 . . ?
O9 C15 C14 114.6(15) . . ?
O9 C15 H15 110.7 . . ?
O9 C15 C16 104.4(15) . . ?
C14 C15 H15 110.7 . . ?
C14 C15 C16 105.4(14) . . ?
C16 C15 H15 110.7 . . ?
O10 C16 C15 118.4(17) . . ?
O10 C16 H16 107.8 . . ?
O10 C16 C17 114.1(16) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 100.3(14) . . ?
C17 C16 H16 107.8 . . ?
O8 C17 C16 107.9(14) . . ?
O8 C17 H17 109.1 . . ?
O8 C17 N5 105.2(13) . . ?
C16 C17 H17 109.1 . . ?
N5 C17 C16 116.3(15) . . ?
N5 C17 H17 109.1 . . ?
C20 N6 H6A 120.0 . . ?
C20 N6 C21 120.0 . . ?
C21 N6 H6A 120.0 . . ?
O12 C20 N6 114.0(9) . . ?
O12 C20 C19 126.0(9) . . ?
C19 C20 N6 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 N5 120.0 . . ?
N5 C18 H18 120.0 . . ?
C18 N5 C17 119.5(9) . . ?
C21 N5 C17 120.5(9) . . ?
C21 N5 C18 120.0 . . ?
O11 C21 N6 118.3(9) . . ?
O11 C21 N5 121.6(9) . . ?
N5 C21 N6 120.0 . . ?
O15 C22 H22A 110.5 . . ?
O15 C22 H22B 110.5 . . ?
O15 C22 C23 106.0(15) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
O16 C23 C22 110.5(18) . . ?
O16 C23 H23 107.0 . . ?
O16 C23 C24 107.2(18) . . ?
C22 C23 H23 107.0 . . ?
C24 C23 C22 117.5(19) . . ?
C24 C23 H23 107.0 . . ?
O20 C24 C23 114(2) . . ?
O20 C24 H24 107.7 . . ?
O20 C24 C25 113.8(18) . . ?
C23 C24 H24 107.7 . . ?
C23 C24 C25 105(2) . . ?
C25 C24 H24 107.7 . . ?
O19 C25 C24 112.4(18) . . ?
O19 C25 H25 112.6 . . ?
O19 C25 C26 106.0(19) . . ?
C24 C25 H25 112.6 . . ?
C24 C25 C26 99.9(18) . . ?
C26 C25 H25 112.6 . . ?
O16 C26 C25 109.3(19) . . ?
O16 C26 H26 109.9 . . ?
O16 C26 N7 105.6(16) . . ?
C25 C26 H26 109.9 . . ?
N7 C26 C25 112.3(17) . . ?
N7 C26 H26 109.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 N7 120.0 . . ?
N7 C27 H27 120.0 . . ?
C27 N7 C26 125.2(10) . . ?
C27 N7 C30 120.0 . . ?
C30 N7 C26 114.8(10) . . ?
O18 C30 N7 119.3(9) . . ?
O18 C30 N8 120.6(9) . . ?
N8 C30 N7 120.0 . . ?
C30 N8 H8A 120.0 . . ?
C30 N8 C29 120.0 . . ?
C29 N8 H8A 120.0 . . ?
O17 C29 C28 122.7(10) . . ?
O17 C29 N8 117.3(10) . . ?
N8 C29 C28 120.0 . . ?
O21 Co2 O22 90.2(5) . . ?
O21 Co2 O23 84.9(5) . . ?
O21 Co2 O26 93.1(5) . . ?
O22 Co2 O23 90.0(5) . . ?
O24 Co2 O21 89.2(5) . . ?
O24 Co2 O22 178.8(6) . . ?
O24 Co2 O23 89.0(5) . . ?
O24 Co2 O25 93.4(5) . . ?
O24 Co2 O26 89.5(5) . . ?
O25 Co2 O21 174.3(5) . . ?
O25 Co2 O22 87.2(5) . . ?
O25 Co2 O23 90.1(5) . . ?
O25 Co2 O26 92.0(5) . . ?
O26 Co2 O22 91.6(5) . . ?
O26 Co2 O23 177.5(5) . . ?
Co2 O21 H21A 127.0 . . ?
Co2 O21 H21B 129.4 . . ?
H21A O21 H21B 103.6 . . ?
Co2 O22 H22C 110.8 . . ?
Co2 O22 H22D 113.5 . . ?
H22C O22 H22D 101.2 . . ?
Co2 O23 H23A 110.5 . . ?
Co2 O23 H23B 110.9 . . ?
H23A O23 H23B 103.1 . . ?
Co2 O24 H24A 110.5 . . ?
Co2 O24 H24B 117.9 . . ?
H24A O24 H24B 91.2 . . ?
Co2 O25 H25A 111.3 . . ?
Co2 O25 H25B 111.1 . . ?
H25A O25 H25B 102.8 . . ?
Co2 O26 H26A 111.9 . . ?
Co2 O26 H26B 113.4 . . ?
H26A O26 H26B 101.0 . . ?
H27A O27 H27B 123.1 . . ?

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
O2 H2B O5 0.91 1.87 2.714(14) 152.8 . yes
O4 H4A O5 0.88 2.00 2.724(13) 138.8 1_455 yes
O4 H4B O13 0.88 1.97 2.707(16) 139.8 . yes
N6 H6A O18 0.86 1.83 2.680(13) 172.2 1_654 yes
N8 H8A O11 0.86 1.97 2.814(14) 168.0 1_456 yes
O22 H22D O14 0.89 1.84 2.701(17) 161.3 1_545 yes
O23 H23A O14 0.88 1.84 2.674(14) 158.5 1_545 yes
O23 H23B O12 0.88 2.21 2.889(18) 133.7 1_445 yes
O25 H25A O6 0.88 1.97 2.738(15) 144.2 . yes
O26 H26A O17 0.90 2.00 2.832(18) 153.0 . yes
O26 H26B O6 0.91 2.07 2.786(16) 134.9 1_455 yes
O27 H27B O24 0.85 1.81 2.630(17) 162.1 . 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 N1 C1 C2 174.3(6) . . . . ?
Co1 N4 C12 C11 -172.9(6) 1_554 . . . ?
P1 O7 C13 C14 179.4(11) . . . . ?
P2 O15 C22 C23 -178.6(14) . . . . ?
O1 P1 O7 C13 -67.2(12) . . . . ?
O3 P2 O15 C22 141.4(14) . . . . ?
O5 P1 O1 Co1 -0.8(12) . . . . ?
O5 P1 O7 C13 173.7(11) . . . . ?
O6 P1 O1 Co1 129.5(9) . . . . ?
O6 P1 O7 C13 54.9(13) . . . . ?
O7 P1 O1 Co1 -112.0(9) . . . . ?
O7 C13 C14 O8 -67.1(17) . . . . ?
O7 C13 C14 C15 54(2) . . . . ?
O8 C14 C15 O9 -95.5(18) . . . . ?
O8 C14 C15 C16 18.7(18) . . . . ?
O8 C17 N5 C18 66.9(14) . . . . ?
O8 C17 N5 C21 -112.0(11) . . . . ?
O9 C15 C16 O10 -34(2) . . . . ?
O9 C15 C16 C17 91.2(16) . . . . ?
O10 C16 C17 O8 160.4(16) . . . . ?
O10 C16 C17 N5 -82(2) . . . . ?
O12 C20 C19 C18 -179.4(15) . . . . ?
O13 P2 O3 Co1 -13.4(12) . . . . ?
O13 P2 O15 C22 -99.1(15) . . . . ?
O14 P2 O3 Co1 -140.0(9) . . . . ?
O14 P2 O15 C22 21.0(16) . . . . ?
O15 P2 O3 Co1 103.4(10) . . . . ?
O15 C22 C23 O16 -72(2) . . . . ?
O15 C22 C23 C24 52(3) . . . . ?
O16 C23 C24 O20 -161.3(17) . . . . ?
O16 C23 C24 C25 -36(2) . . . . ?
O16 C26 N7 C27 15(2) . . . . ?
O16 C26 N7 C30 -165.2(12) . . . . ?
O18 C30 N8 C29 177.6(13) . . . . ?
O19 C25 C26 O16 98.6(19) . . . . ?
O19 C25 C26 N7 -144.6(16) . . . . ?
O20 C24 C25 O19 45(3) . . . . ?
O20 C24 C25 C26 157(2) . . . . ?
N2 N3 C7 C10 -179.9(14) . . . . ?
N3 N2 C6 C3 -179.4(13) . . . . ?
N3 C7 C10 C11 11(3) . . . . ?
N3 C7 C10 C9 -167.2(16) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C6 N2 0(2) . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C4 C3 C6 N2 179.6(15) . . . . ?
C4 C5 N1 Co1 -174.2(7) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 180.0(12) . . . . ?
C6 N2 N3 C7 178(2) . . . . ?
C6 C3 C4 C5 -180.0(11) . . . . ?
C7 C10 C9 C8 177.9(13) . . . . ?
C8 N4 C12 C11 0.0 . . . . ?
N4 C8 C9 C10 0.0 . . . . ?
N4 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C7 -177.8(13) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C9 C8 N4 Co1 172.6(7) . . . 1_554 ?
C9 C8 N4 C12 0.0 . . . . ?
C13 C14 C15 O9 143.9(16) . . . . ?
C13 C14 C15 C16 -102.0(18) . . . . ?
C14 O8 C17 C16 -22.2(18) . . . . ?
C14 O8 C17 N5 -147.0(12) . . . . ?
C14 C15 C16 O10 -154.8(16) . . . . ?
C14 C15 C16 C17 -30.0(18) . . . . ?
C15 C16 C17 O8 32.6(18) . . . . ?
C15 C16 C17 N5 150.5(15) . . . . ?
C16 C17 N5 C18 -52.4(18) . . . . ?
C16 C17 N5 C21 128.6(13) . . . . ?
C17 O8 C14 C13 128.0(15) . . . . ?
C17 O8 C14 C15 2.3(18) . . . . ?
C17 N5 C21 O11 0.7(14) . . . . ?
C17 N5 C21 N6 179.0(12) . . . . ?
N6 C20 C19 C18 0.0 . . . . ?
C20 N6 C21 O11 178.3(12) . . . . ?
C20 N6 C21 N5 0.0 . . . . ?
C20 C19 C18 N5 0.0 . . . . ?
C19 C18 N5 C17 -179.0(12) . . . . ?
C19 C18 N5 C21 0.0 . . . . ?
C18 N5 C21 O11 -178.3(13) . . . . ?
C18 N5 C21 N6 0.0 . . . . ?
C21 N6 C20 O12 179.5(13) . . . . ?
C21 N6 C20 C19 0.0 . . . . ?
C22 C23 C24 O20 74(3) . . . . ?
C22 C23 C24 C25 -160.9(19) . . . . ?
C23 O16 C26 C25 -2(2) . . . . ?
C23 O16 C26 N7 -123.4(18) . . . . ?
C23 C24 C25 O19 -81(2) . . . . ?
C23 C24 C25 C26 31(2) . . . . ?
C24 C25 C26 O16 -18(2) . . . . ?
C24 C25 C26 N7 98.5(19) . . . . ?
C25 C26 N7 C27 -103.9(15) . . . . ?
C25 C26 N7 C30 75.8(18) . . . . ?
C26 O16 C23 C22 152.2(16) . . . . ?
C26 O16 C23 C24 23(2) . . . . ?
C26 N7 C30 O18 2.7(16) . . . . ?
C26 N7 C30 N8 -179.7(14) . . . . ?
C28 C27 N7 C26 179.7(16) . . . . ?
C28 C27 N7 C30 0.0 . . . . ?
C27 C28 C29 O17 -177.8(13) . . . . ?
C27 C28 C29 N8 0.0 . . . . ?
C27 N7 C30 O18 -177.6(13) . . . . ?
C27 N7 C30 N8 0.0 . . . . ?
N7 C30 N8 C29 0.0 . . . . ?
C30 N8 C29 O17 177.9(12) . . . . ?
C30 N8 C29 C28 0.0 . . . . ?
C29 C28 C27 N7 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.081 0.036 -0.035 173.5 58.8 ?
2 -0.104 0.807 0.339 83.2 37.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(5)
2 0.11(5)

####################################################################### 
# 
# 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_3_a
_database_code_depnum_ccdc_archive 'CCDC 2288978'
loop_
_audit_author_name
_audit_author_address
'Zhongkui Li'
;beijing institute of technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H24 Co N8 O4, C29 H33 Co N10 O11 P, C9 H11 N2 O8 P, 7(H2 O)'
_chemical_formula_sum            'C58 H82 Co2 N20 O30 P2'
_chemical_formula_weight         1719.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.700(2)
_cell_length_b                   31.930(6)
_cell_length_c                   11.774(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.376(7)
_cell_angle_gamma                90
_cell_volume                     4220.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.288
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1598 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8639.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41264
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                12944
_reflns_number_total             15105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.082(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         15105
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+2.0978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.918(19)
 0.082(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H3a-H35a
 2.12 with sigma of 0.02
 O3-H3b
 0.85 with sigma of 0.02
 O16-H28a
 1.962 with sigma of 0.02
 O9-H25b
 1.916 with sigma of 0.02
 N5-H26a
 2.01 with sigma of 0.02
 H24c-H25b
 2.12 with sigma of 0.02
 H3b-O3
 0.85 with sigma of 0.02
 H8a-H26b_$5
 2.12 with sigma of 0.02
 H27a-O28
 1.938 with sigma of 0.02
 H3b_$2-H27a
 2.12 with sigma of 0.02
 O2-H33a
 2.05 with sigma of 0.02
 H33b-N7_$5
 2.05 with sigma of 0.02
 H24d-O33
 2.07 with sigma of 0.02
 H6b_$9-H33a
 2.12 with sigma of 0.02
 H33b-H24d
 2.12 with sigma of 0.02
 H33a-H24d
 2.09 with sigma of 0.02
 H24d-H33a
 2.12 with sigma of 0.02
 Co2-H7a \\sim Co2-H7b
 with sigma of 0.02
4. Restrained planarity
 N18, C29, N17, C26, C27, C28
 with sigma of 0.1
 C57, C56, C55, N20, C58, N19
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6.a Free rotating group:
 O7(H7a,H7b), O24(H24c,H24d), O25(H25a,H25b), O26(H26a,H26b), O27(H27a,H27b),
 O28(H28a,H28b), O33(H33a,H33b), O35(H35a,H35b)
6.b Rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b), O4(H4a,H4b), O6(H6a,H6b), O8(H8a,H8b)
6.c Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C51(H51), C52(H52), C54(H54)
6.d Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C24(H24a,H24b), C50(H50a,H50b), C53(H53a,H53b)
6.e Aromatic/amide H refined with riding coordinates:
 N18(H18), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C48(H48), C49(H49), N20(H20a), C56(H56), C57(H57)
6.f Idealised tetrahedral OH refined as rotating group:
 O13(H13), O21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.40820(7) 0.21333(3) -0.05025(7) 0.02565(18) Uani 1 1 d . . . . .
Co2 Co 0.94567(7) 0.20969(3) 0.40594(7) 0.0306(2) Uani 1 1 d D . . . .
P1 P 1.02776(14) 0.19534(5) 0.14963(14) 0.0266(3) Uani 1 1 d . . . . .
O1 O 1.5877(3) 0.20869(16) -0.0444(4) 0.0366(10) Uani 1 1 d . . . . .
H1A H 1.593810 0.202716 -0.113643 0.055 Uiso 1 1 d R U . . .
H1B H 1.619661 0.187538 -0.001790 0.055 Uiso 1 1 d R U . . .
O2 O 1.3465(4) 0.20935(16) -0.2356(3) 0.0340(9) Uani 1 1 d D . . . .
H2A H 1.333041 0.238170 -0.259879 0.051 Uiso 1 1 d R U . . .
H2B H 1.411786 0.203488 -0.268051 0.051 Uiso 1 1 d R U . . .
O3 O 1.4656(4) 0.22034(15) 0.1332(4) 0.0403(11) Uani 1 1 d D . . . .
H3A H 1.405518 0.219102 0.161550 0.060 Uiso 1 1 d DR U . . .
H3B H 1.493092 0.245231 0.150730 0.060 Uiso 1 1 d DR U . . .
O4 O 1.2291(4) 0.21731(16) -0.0425(4) 0.0402(11) Uani 1 1 d . . . . .
H4A H 1.209076 0.194526 -0.013554 0.060 Uiso 1 1 d R U . . .
H4B H 1.180825 0.218468 -0.112922 0.060 Uiso 1 1 d R U . . .
O5 O 1.0207(4) 0.20821(17) 0.2701(4) 0.0393(10) Uani 1 1 d . . . . .
O6 O 1.1226(4) 0.2108(2) 0.5180(4) 0.0570(13) Uani 1 1 d . . . . .
H6A H 1.143636 0.236376 0.547836 0.085 Uiso 1 1 d R U . . .
H6B H 1.130306 0.195616 0.583285 0.085 Uiso 1 1 d R U . . .
O7 O 0.8890(5) 0.2089(2) 0.5617(4) 0.0539(13) Uani 1 1 d G . . . .
H7A H 0.907174 0.190729 0.616356 0.081 Uiso 1 1 d DG U . . .
H7B H 0.828969 0.221570 0.572385 0.081 Uiso 1 1 d DG U . . .
O8 O 0.7683(4) 0.20796(17) 0.3019(4) 0.0385(10) Uani 1 1 d . . . . .
H8A H 0.760882 0.193893 0.235985 0.058 Uiso 1 1 d DR U . . .
H8B H 0.743114 0.233194 0.275890 0.058 Uiso 1 1 d R U . . .
O9 O 0.9462(4) 0.15867(14) 0.0977(4) 0.0377(11) Uani 1 1 d D . . . .
O10 O 1.1547(4) 0.18834(15) 0.1466(4) 0.0321(10) Uani 1 1 d . . . . .
O11 O 0.9867(4) 0.23530(15) 0.0628(4) 0.0371(11) Uani 1 1 d . . . . .
O12 O 0.8955(4) 0.32088(15) 0.0185(4) 0.0381(11) Uani 1 1 d . . . . .
O13 O 0.8170(6) 0.30188(17) -0.2544(5) 0.0553(15) Uani 1 1 d . . . . .
H13 H 0.758144 0.287362 -0.283090 0.083 Uiso 1 1 calc R U . . .
O14 O 1.3291(5) 0.40978(16) 0.3162(5) 0.0515(14) Uani 1 1 d . . . . .
O15 O 1.0179(6) 0.42464(16) -0.0077(6) 0.0676(19) Uani 1 1 d . U . . .
N1 N 1.4152(5) 0.28154(18) -0.0726(5) 0.0306(13) Uani 1 1 d . . . . .
N2 N 1.4011(5) 0.14469(18) -0.0474(5) 0.0358(14) Uani 1 1 d . . . . .
N3 N 0.9356(5) 0.2773(2) 0.4035(5) 0.0369(15) Uani 1 1 d . . . . .
N4 N 0.9415(5) 0.1415(2) 0.4157(5) 0.0368(15) Uani 1 1 d . . . . .
N5 N 1.3144(7) 0.5621(2) -0.1464(7) 0.0541(18) Uani 1 1 d D . . . .
N6 N 1.3539(7) -0.1358(2) -0.1482(7) 0.0568(19) Uani 1 1 d . . . . .
N7 N 0.8460(10) 0.5562(3) 0.3160(10) 0.086(3) Uani 1 1 d . U . . .
N8 N 0.8486(10) -0.1378(3) 0.3547(9) 0.080(3) Uani 1 1 d . . . . .
N9 N 1.3347(6) 0.4313(2) -0.0986(6) 0.0484(16) Uani 1 1 d . . . . .
N10 N 1.4028(6) 0.4109(2) -0.1404(6) 0.0464(16) Uani 1 1 d . . . . .
N11 N 1.3592(7) 0.0125(3) -0.0624(7) 0.0620(19) Uani 1 1 d . . . . .
N12 N 1.4074(7) -0.0049(2) -0.1244(7) 0.0586(19) Uani 1 1 d . . . . .
N13 N 0.9202(7) 0.4282(2) 0.3200(7) 0.0567(18) Uani 1 1 d . . . . .
N14 N 0.8722(7) 0.4071(2) 0.3808(7) 0.0548(18) Uani 1 1 d . . . . .
N15 N 0.9289(7) 0.0111(3) 0.3822(8) 0.068(2) Uani 1 1 d . . . . .
N16 N 0.8542(8) -0.0075(2) 0.4182(7) 0.065(2) Uani 1 1 d . . . . .
N17 N 1.0728(5) 0.35765(18) 0.0522(5) 0.0351(13) Uani 1 1 d . . . . .
N18 N 1.1729(5) 0.41568(18) 0.1512(5) 0.0404(14) Uani 1 1 d . . . . .
H18 H 1.182385 0.442395 0.156328 0.048 Uiso 1 1 calc R U . . .
C1 C 1.3918(9) 0.5395(3) -0.1912(8) 0.054(2) Uani 1 1 d . . . . .
H1 H 1.439451 0.553749 -0.229708 0.065 Uiso 1 1 calc R U . . .
C2 C 1.4013(8) 0.4964(3) -0.1812(8) 0.054(2) Uani 1 1 d . . . . .
H2 H 1.452557 0.481572 -0.214185 0.065 Uiso 1 1 calc R U . . .
C3 C 1.3321(7) 0.4760(2) -0.1205(7) 0.0418(18) Uani 1 1 d . . . . .
C4 C 1.2553(9) 0.4979(2) -0.0745(9) 0.059(2) Uani 1 1 d . . . . .
H4 H 1.208581 0.484462 -0.033489 0.071 Uiso 1 1 calc R U . . .
C5 C 1.2495(9) 0.5414(3) -0.0912(9) 0.060(2) Uani 1 1 d . . . . .
H5 H 1.196277 0.556449 -0.061382 0.072 Uiso 1 1 calc R U . . .
C6 C 1.4700(7) 0.2991(2) -0.1457(7) 0.0383(17) Uani 1 1 d . . . . .
H6 H 1.511208 0.281771 -0.184008 0.046 Uiso 1 1 calc R U . . .
C7 C 1.4692(8) 0.3417(2) -0.1678(7) 0.0470(19) Uani 1 1 d . . . . .
H7 H 1.511409 0.352758 -0.217001 0.056 Uiso 1 1 calc R U . . .
C8 C 1.4050(6) 0.3670(2) -0.1158(6) 0.0355(16) Uani 1 1 d . . . . .
C9 C 1.3506(7) 0.3492(2) -0.0374(8) 0.0459(19) Uani 1 1 d . . . . .
H9 H 1.309259 0.365853 0.002530 0.055 Uiso 1 1 calc R U . . .
C10 C 1.3581(7) 0.3064(2) -0.0188(7) 0.0435(19) Uani 1 1 d . . . . .
H10 H 1.321052 0.294795 0.033999 0.052 Uiso 1 1 calc R U . . .
C11 C 1.4576(7) 0.1223(2) -0.1108(7) 0.0406(18) Uani 1 1 d . . . . .
H11 H 1.503983 0.136457 -0.150919 0.049 Uiso 1 1 calc R U . . .
C12 C 1.4504(7) 0.0791(3) -0.1196(8) 0.0468(19) Uani 1 1 d . . . . .
H12 H 1.491450 0.064523 -0.164095 0.056 Uiso 1 1 calc R U . . .
C13 C 1.3803(8) 0.0581(2) -0.0603(7) 0.047(2) Uani 1 1 d . . . . .
C14 C 1.3217(9) 0.0810(3) 0.0038(10) 0.065(3) Uani 1 1 d . . . . .
H14 H 1.273901 0.067638 0.043825 0.078 Uiso 1 1 calc R U . . .
C15 C 1.3335(8) 0.1243(2) 0.0091(7) 0.0460(19) Uani 1 1 d . . . . .
H15 H 1.293253 0.139517 0.053194 0.055 Uiso 1 1 calc R U . . .
C16 C 1.4142(9) -0.1148(3) -0.2104(10) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.445720 -0.129796 -0.262141 0.074 Uiso 1 1 calc R U . . .
C17 C 1.4325(10) -0.0724(3) -0.2030(11) 0.070(3) Uani 1 1 d . . . . .
H17 H 1.475342 -0.058939 -0.247829 0.084 Uiso 1 1 calc R U . . .
C18 C 1.3849(7) -0.0505(2) -0.1264(9) 0.051(2) Uani 1 1 d . . . . .
C19 C 1.3191(8) -0.0711(3) -0.0602(9) 0.057(2) Uani 1 1 d . . . . .
H19 H 1.284978 -0.056429 -0.009763 0.069 Uiso 1 1 calc R U . . .
C20 C 1.3069(8) -0.1140(3) -0.0726(9) 0.057(2) Uani 1 1 d . . . . .
H20 H 1.265341 -0.128398 -0.028135 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8647(6) 0.2465(2) 0.0329(7) 0.0395(16) Uani 1 1 d . . . . .
H21A H 0.842365 0.252874 0.104341 0.047 Uiso 1 1 calc R U . . .
H21B H 0.816318 0.223206 -0.006447 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8420(6) 0.2839(2) -0.0470(7) 0.0370(16) Uani 1 1 d . . . . .
H22 H 0.755736 0.288295 -0.075582 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8915(7) 0.2815(2) -0.1556(6) 0.0377(17) Uani 1 1 d . . . . .
H23 H 0.905278 0.252408 -0.174328 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0084(7) 0.3053(2) -0.1143(6) 0.0395(16) Uani 1 1 d . . . . .
H24A H 1.071860 0.287759 -0.067221 0.047 Uiso 1 1 calc R U . . .
H24B H 1.032127 0.316871 -0.180425 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9747(6) 0.3393(2) -0.0405(6) 0.0349(15) Uani 1 1 d . . . . .
H25 H 0.932760 0.361697 -0.092859 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1461(6) 0.3325(2) 0.1348(6) 0.0335(15) Uani 1 1 d . . . . .
H26 H 1.134457 0.303708 0.130218 0.040 Uiso 1 1 calc R U . . .
C27 C 1.2340(6) 0.3483(2) 0.2220(7) 0.0356(15) Uani 1 1 d . . . . .
H27 H 1.285562 0.330282 0.274256 0.043 Uiso 1 1 calc R U . . .
C28 C 1.2503(6) 0.3919(2) 0.2366(6) 0.0364(16) Uani 1 1 d . . . . .
C29 C 1.0835(7) 0.4012(2) 0.0601(7) 0.0407(17) Uani 1 1 d . . . . .
C30 C 0.9138(12) 0.5410(4) 0.2562(14) 0.097(4) Uani 1 1 d . . . . .
H30 H 0.946139 0.559182 0.211715 0.117 Uiso 1 1 calc R U . . .
C31 C 0.9405(9) 0.4981(3) 0.2558(12) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.989508 0.487710 0.212513 0.097 Uiso 1 1 calc R U . . .
C32 C 0.8913(8) 0.4725(3) 0.3217(9) 0.059(2) Uani 1 1 d . . . . .
C33 C 0.8158(11) 0.4883(3) 0.3823(10) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.780807 0.470773 0.425947 0.096 Uiso 1 1 calc R U . . .
C34 C 0.7932(14) 0.5312(4) 0.3766(13) 0.103(5) Uani 1 1 d . . . . .
H34 H 0.740993 0.542497 0.415176 0.124 Uiso 1 1 calc R U . . .
C35 C 0.9779(7) 0.3009(2) 0.3299(7) 0.0454(19) Uani 1 1 d . . . . .
H35 H 1.022392 0.287954 0.285681 0.054 Uiso 1 1 calc R U . . .
C36 C 0.9588(9) 0.3426(3) 0.3170(8) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.987815 0.357484 0.263074 0.073 Uiso 1 1 calc R U . . .
C37 C 0.8970(7) 0.3631(3) 0.3832(8) 0.0453(19) Uani 1 1 d . . . . .
C38 C 0.8575(8) 0.3401(3) 0.4614(9) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.815562 0.353044 0.508141 0.067 Uiso 1 1 calc R U . . .
C39 C 0.8788(9) 0.2987(3) 0.4716(9) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.853298 0.283880 0.528023 0.069 Uiso 1 1 calc R U . . .
C40 C 1.0186(7) 0.1192(2) 0.3757(7) 0.0405(17) Uani 1 1 d . . . . .
H40 H 1.078467 0.133247 0.353476 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0133(9) 0.0749(3) 0.3655(8) 0.059(2) Uani 1 1 d . . . . .
H41 H 1.067945 0.060263 0.336755 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9269(8) 0.0548(3) 0.3985(7) 0.047(2) Uani 1 1 d . . . . .
C43 C 0.8470(10) 0.0774(3) 0.4446(10) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.788875 0.064050 0.471291 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8590(8) 0.1208(3) 0.4483(8) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.804816 0.136222 0.475747 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9202(14) -0.1133(4) 0.3171(14) 0.107(5) Uani 1 1 d . . . . .
H45 H 0.967465 -0.125467 0.274537 0.129 Uiso 1 1 calc R U . . .
C46 C 0.9303(12) -0.0711(3) 0.3359(11) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.983291 -0.055464 0.307374 0.101 Uiso 1 1 calc R U . . .
C47 C 0.8608(9) -0.0522(3) 0.3976(9) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.7851(12) -0.0767(3) 0.4338(12) 0.087(3) Uani 1 1 d . . . . .
H48 H 0.734431 -0.064795 0.473148 0.104 Uiso 1 1 calc R U . . .
C49 C 0.7813(12) -0.1194(3) 0.4133(11) 0.082(3) Uani 1 1 d . . . . .
H49 H 0.729521 -0.135675 0.441756 0.098 Uiso 1 1 calc R U . . .
P2 P 0.60699(13) 0.21145(6) 0.64920(13) 0.0314(3) Uani 1 1 d . . . . .
O16 O 0.6922(4) 0.24056(17) 0.6098(4) 0.0444(12) Uani 1 1 d D . . . .
O17 O 0.4888(4) 0.23261(17) 0.6413(4) 0.0446(12) Uani 1 1 d . . . . .
O18 O 0.6592(5) 0.19026(18) 0.7666(4) 0.0485(13) Uani 1 1 d . . . . .
O19 O 0.5772(5) 0.17334(14) 0.5567(4) 0.0419(12) Uani 1 1 d . . . . .
O20 O 0.5383(4) 0.10580(14) 0.3959(4) 0.0374(11) Uani 1 1 d . . . . .
O21 O 0.2691(4) 0.12463(17) 0.2862(5) 0.0506(14) Uani 1 1 d . . . . .
H21 H 0.255642 0.142366 0.233732 0.076 Uiso 1 1 calc R U . . .
O22 O 0.4905(7) -0.00766(19) 0.4838(7) 0.088(2) Uani 1 1 d . U . . .
O23 O 0.8020(5) 0.00177(17) 0.8176(5) 0.0550(15) Uani 1 1 d . . . . .
N19 N 0.5539(6) 0.05858(18) 0.5507(6) 0.0455(16) Uani 1 1 d . . . . .
N20 N 0.6462(6) -0.00127(19) 0.6524(6) 0.0487(17) Uani 1 1 d . . . . .
H20A H 0.649033 -0.028087 0.659378 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5539(6) 0.1812(2) 0.4322(5) 0.0318(14) Uani 1 1 d . . . . .
H50A H 0.628256 0.182697 0.411358 0.038 Uiso 1 1 calc R U . . .
H50B H 0.512676 0.207734 0.412042 0.038 Uiso 1 1 calc R U . . .
C51 C 0.4771(6) 0.14575(19) 0.3643(5) 0.0276(13) Uani 1 1 d . . . . .
H51 H 0.464670 0.150496 0.279408 0.033 Uiso 1 1 calc R U . . .
C52 C 0.3548(6) 0.1400(2) 0.3867(7) 0.0399(17) Uani 1 1 d . . . . .
H52 H 0.327847 0.166173 0.414346 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3804(6) 0.1067(3) 0.4840(7) 0.0480(19) Uani 1 1 d . . . . .
H53A H 0.413357 0.119154 0.561503 0.058 Uiso 1 1 calc R U . . .
H53B H 0.308835 0.091272 0.483426 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4702(7) 0.0790(2) 0.4509(7) 0.0442(18) Uani 1 1 d . . . . .
H54 H 0.428545 0.057779 0.393971 0.053 Uiso 1 1 calc R U . . .
C55 C 0.7270(7) 0.0214(2) 0.7374(7) 0.0434(18) Uani 1 1 d . . . . .
C56 C 0.7158(7) 0.0656(2) 0.7272(7) 0.0481(19) Uani 1 1 d . . . . .
H56 H 0.764809 0.083023 0.783823 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6336(7) 0.0818(2) 0.6347(7) 0.0455(18) Uani 1 1 d . . . . .
H57 H 0.630254 0.110834 0.626800 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5604(8) 0.0152(2) 0.5562(8) 0.056(2) Uani 1 1 d . . . . .
O24 O 1.0443(6) 0.1852(2) -0.2251(5) 0.0657(17) Uani 1 1 d G . . . .
H24C H 1.016728 0.176441 -0.169854 0.099 Uiso 1 1 d DG U . . .
H24D H 1.065560 0.163124 -0.254005 0.099 Uiso 1 1 d DG U . . .
O25 O 0.8734(5) 0.1499(2) -0.1452(5) 0.0547(15) Uani 1 1 d G . . . .
H25A H 0.809809 0.163335 -0.177217 0.082 Uiso 1 1 d G U . . .
H25B H 0.895518 0.158756 -0.074453 0.082 Uiso 1 1 d DG U . . .
O26 O 1.2750(4) 0.65125(14) -0.1232(4) 0.0383(11) Uani 1 1 d G . . . .
H26A H 1.281690 0.625380 -0.136920 0.057 Uiso 1 1 d DG U . . .
H26B H 1.209515 0.653035 -0.105476 0.057 Uiso 1 1 d G U . . .
O27 O 0.6397(6) 0.27938(16) 0.2201(6) 0.0584(16) Uani 1 1 d G . . . .
H27A H 0.600537 0.289421 0.264595 0.088 Uiso 1 1 d DG U . . .
H27B H 0.666624 0.300717 0.192976 0.088 Uiso 1 1 d G U . . .
O28 O 0.5819(9) 0.2927(3) 0.4192(7) 0.090(2) Uani 1 1 d DG U . . .
H28A H 0.631610 0.282463 0.479888 0.134 Uiso 1 1 d DG U . . .
H28B H 0.540823 0.309659 0.447132 0.134 Uiso 1 1 d G U . . .
O33 O 1.1940(5) 0.14195(18) -0.3301(5) 0.0583(15) Uani 1 1 d DG . . . .
H33A H 1.236313 0.158196 -0.277604 0.087 Uiso 1 1 d DG U . . .
H33B H 1.186535 0.119879 -0.292540 0.087 Uiso 1 1 d DG U . . .
O35 O 1.3094(6) 0.24903(19) 0.2460(6) 0.0582(15) Uani 1 1 d G . . . .
H35A H 1.249497 0.234358 0.210861 0.087 Uiso 1 1 d DG U . . .
H35B H 1.305626 0.250848 0.317032 0.087 Uiso 1 1 d G U . . .


_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
Co1 O1 2.087(4) . ?
Co1 O2 2.100(4) . ?
Co1 O3 2.085(4) . ?
Co1 O4 2.127(4) . ?
Co1 N1 2.198(6) . ?
Co1 N2 2.194(6) . ?
Co2 O5 2.031(4) . ?
Co2 O6 2.118(5) . ?
Co2 O7 2.118(5) . ?
Co2 O8 2.092(4) . ?
Co2 N3 2.161(7) . ?
Co2 N4 2.181(7) . ?
P1 O5 1.501(4) . ?
P1 O9 1.525(5) . ?
P1 O10 1.512(4) . ?
P1 O11 1.621(5) . ?
O1 H1A 0.8596 . ?
O1 H1B 0.8611 . ?
O2 H2A 0.9633 . ?
O2 H2B 0.9641 . ?
O3 H3A 0.8604 . ?
O3 H3B 0.8604 . ?
O4 H4A 0.8630 . ?
O4 H4B 0.8628 . ?
O6 H6A 0.8954 . ?
O6 H6B 0.8916 . ?
O7 H7A 0.8491 . ?
O7 H7B 0.8497 . ?
O8 H8A 0.8798 . ?
O8 H8B 0.8826 . ?
O11 C21 1.417(8) . ?
O12 C22 1.453(8) . ?
O12 C25 1.432(8) . ?
O13 H13 0.8200 . ?
O13 C23 1.401(9) . ?
O14 C28 1.252(8) . ?
O15 C29 1.201(9) . ?
N1 C6 1.334(9) . ?
N1 C10 1.310(9) . ?
N2 C11 1.335(9) . ?
N2 C15 1.338(10) . ?
N3 C35 1.345(9) . ?
N3 C39 1.361(11) . ?
N4 C40 1.337(9) . ?
N4 C44 1.313(10) . ?
N5 C1 1.374(12) . ?
N5 C5 1.309(12) . ?
N6 C16 1.333(12) . ?
N6 C20 1.363(12) . ?
N7 C30 1.295(17) . ?
N7 C34 1.332(18) . ?
N8 C45 1.312(16) . ?
N8 C49 1.324(15) . ?
N9 N10 1.233(9) . ?
N9 C3 1.450(9) . ?
N10 C8 1.431(9) . ?
N11 N12 1.179(10) . ?
N11 C13 1.475(11) . ?
N12 C18 1.478(10) . ?
N13 N14 1.228(10) . ?
N13 C32 1.454(11) . ?
N14 C37 1.433(11) . ?
N15 N16 1.228(11) . ?
N15 C42 1.409(11) . ?
N16 C47 1.455(11) . ?
N17 C25 1.464(8) . ?
N17 C26 1.362(9) . ?
N17 C29 1.397(9) . ?
N18 H18 0.8600 . ?
N18 C28 1.377(9) . ?
N18 C29 1.351(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(12) . ?
C3 C4 1.366(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(11) . ?
C8 C9 1.383(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.384(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(12) . ?
C13 C14 1.366(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.368(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(13) . ?
C18 C19 1.405(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(12) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.546(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.520(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(10) . ?
C25 H25 0.9800 . ?
C26 H26 0.9300 . ?
C26 C27 1.331(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.407(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.404(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(15) . ?
C32 C33 1.378(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.352(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(11) . ?
C37 C38 1.356(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.346(12) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.417(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.344(13) . ?
C42 C43 1.405(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.363(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(15) . ?
C47 C48 1.337(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.383(15) . ?
C49 H49 0.9300 . ?
P2 O16 1.528(5) . ?
P2 O17 1.518(5) . ?
P2 O18 1.505(5) . ?
P2 O19 1.604(5) . ?
O19 C50 1.436(8) . ?
O20 C51 1.459(7) . ?
O20 C54 1.442(9) . ?
O21 H21 0.8200 . ?
O21 C52 1.406(9) . ?
O22 C58 1.239(10) . ?
O23 C55 1.260(9) . ?
N19 C54 1.454(9) . ?
N19 C57 1.371(10) . ?
N19 C58 1.387(9) . ?
N20 H20A 0.8600 . ?
N20 C55 1.374(10) . ?
N20 C58 1.388(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.525(9) . ?
C51 H51 0.9800 . ?
C51 C52 1.538(9) . ?
C52 H52 0.9800 . ?
C52 C53 1.529(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(11) . ?
C54 H54 0.9800 . ?
C55 C56 1.420(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.338(11) . ?
C57 H57 0.9300 . ?
O24 H24C 0.8503 . ?
O24 H24D 0.8512 . ?
O25 H25A 0.8488 . ?
O25 H25B 0.8483 . ?
O26 H26A 0.8496 . ?
O26 H26B 0.8509 . ?
O27 H27A 0.8502 . ?
O27 H27B 0.8497 . ?
O28 H28A 0.8491 . ?
O28 H28B 0.8497 . ?
O33 H33A 0.8507 . ?
O33 H33B 0.8495 . ?
O35 H35A 0.8474 . ?
O35 H35B 0.8516 . ?

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 O2 94.48(17) . . ?
O1 Co1 O4 175.76(18) . . ?
O1 Co1 N1 90.2(2) . . ?
O1 Co1 N2 88.3(2) . . ?
O2 Co1 O4 89.67(17) . . ?
O2 Co1 N1 87.1(2) . . ?
O2 Co1 N2 87.3(2) . . ?
O3 Co1 O1 86.91(18) . . ?
O3 Co1 O2 177.1(2) . . ?
O3 Co1 O4 89.00(18) . . ?
O3 Co1 N1 90.3(2) . . ?
O3 Co1 N2 95.4(2) . . ?
O4 Co1 N1 90.9(2) . . ?
O4 Co1 N2 91.0(2) . . ?
N2 Co1 N1 174.0(2) . . ?
O5 Co2 O6 85.84(19) . . ?
O5 Co2 O7 172.7(2) . . ?
O5 Co2 O8 96.66(18) . . ?
O5 Co2 N3 92.7(2) . . ?
O5 Co2 N4 92.3(2) . . ?
O6 Co2 N3 91.8(3) . . ?
O6 Co2 N4 90.9(3) . . ?
O7 Co2 O6 87.1(2) . . ?
O7 Co2 N3 89.6(2) . . ?
O7 Co2 N4 85.8(2) . . ?
O8 Co2 O6 177.43(19) . . ?
O8 Co2 O7 90.3(2) . . ?
O8 Co2 N3 88.7(2) . . ?
O8 Co2 N4 88.4(2) . . ?
N3 Co2 N4 174.5(2) . . ?
O5 P1 O9 113.2(3) . . ?
O5 P1 O10 112.2(3) . . ?
O5 P1 O11 107.2(3) . . ?
O9 P1 O11 108.1(3) . . ?
O10 P1 O9 112.6(3) . . ?
O10 P1 O11 102.7(2) . . ?
Co1 O1 H1A 109.6 . . ?
Co1 O1 H1B 110.0 . . ?
H1A O1 H1B 103.9 . . ?
Co1 O2 H2A 103.3 . . ?
Co1 O2 H2B 110.2 . . ?
H2A O2 H2B 98.6 . . ?
Co1 O3 H3A 109.7 . . ?
Co1 O3 H3B 109.7 . . ?
H3A O3 H3B 103.9 . . ?
Co1 O4 H4A 110.3 . . ?
Co1 O4 H4B 110.3 . . ?
H4A O4 H4B 103.8 . . ?
P1 O5 Co2 154.4(3) . . ?
Co2 O6 H6A 111.8 . . ?
Co2 O6 H6B 111.8 . . ?
H6A O6 H6B 102.0 . . ?
Co2 O7 H7A 126.3 . . ?
Co2 O7 H7B 126.6 . . ?
H7A O7 H7B 104.6 . . ?
Co2 O8 H8A 111.4 . . ?
Co2 O8 H8B 111.0 . . ?
H8A O8 H8B 102.7 . . ?
C21 O11 P1 117.0(4) . . ?
C25 O12 C22 108.5(5) . . ?
C23 O13 H13 109.5 . . ?
C6 N1 Co1 122.4(5) . . ?
C10 N1 Co1 120.1(5) . . ?
C10 N1 C6 117.4(6) . . ?
C11 N2 Co1 119.9(5) . . ?
C11 N2 C15 118.3(7) . . ?
C15 N2 Co1 121.6(5) . . ?
C35 N3 Co2 122.7(5) . . ?
C35 N3 C39 115.3(7) . . ?
C39 N3 Co2 121.8(5) . . ?
C40 N4 Co2 119.2(5) . . ?
C44 N4 Co2 123.2(5) . . ?
C44 N4 C40 117.3(7) . . ?
C5 N5 C1 117.6(7) . . ?
C16 N6 C20 118.3(7) . . ?
C30 N7 C34 121.0(11) . . ?
C45 N8 C49 116.1(10) . . ?
N10 N9 C3 115.6(7) . . ?
N9 N10 C8 114.4(6) . . ?
N12 N11 C13 111.7(8) . . ?
N11 N12 C18 111.2(8) . . ?
N14 N13 C32 112.3(8) . . ?
N13 N14 C37 115.3(7) . . ?
N16 N15 C42 113.0(8) . . ?
N15 N16 C47 109.9(8) . . ?
C26 N17 C25 120.1(6) . . ?
C26 N17 C29 120.8(6) . . ?
C29 N17 C25 118.9(6) . . ?
C28 N18 H18 116.8 . . ?
C29 N18 H18 116.8 . . ?
C29 N18 C28 126.4(6) . . ?
N5 C1 H1 118.8 . . ?
N5 C1 C2 122.4(8) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(8) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 N9 124.7(7) . . ?
C4 C3 N9 114.6(7) . . ?
C4 C3 C2 120.7(7) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(8) . . ?
C5 C4 H4 121.2 . . ?
N5 C5 C4 123.9(8) . . ?
N5 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N1 C6 H6 118.1 . . ?
N1 C6 C7 123.8(7) . . ?
C7 C6 H6 118.1 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 N10 118.1(6) . . ?
C7 C8 C9 118.3(7) . . ?
C9 C8 N10 123.5(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C9 122.8(7) . . ?
N1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 H11 118.5 . . ?
N2 C11 C12 123.0(7) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 N11 126.0(8) . . ?
C14 C13 N11 115.5(8) . . ?
C14 C13 C12 118.5(7) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(9) . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 121.8(8) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N6 C16 H16 117.9 . . ?
N6 C16 C17 124.1(9) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 N12 114.1(8) . . ?
C17 C18 C19 120.8(8) . . ?
C19 C18 N12 125.1(8) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(8) . . ?
C20 C19 H19 121.2 . . ?
N6 C20 C19 121.8(8) . . ?
N6 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O11 C21 H21A 109.6 . . ?
O11 C21 H21B 109.6 . . ?
O11 C21 C22 110.2(5) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O12 C22 C21 109.9(6) . . ?
O12 C22 H22 108.2 . . ?
O12 C22 C23 105.8(5) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C23 116.1(6) . . ?
C23 C22 H22 108.2 . . ?
O13 C23 C22 112.0(6) . . ?
O13 C23 H23 110.8 . . ?
O13 C23 C24 109.1(6) . . ?
C22 C23 H23 110.8 . . ?
C24 C23 C22 103.0(5) . . ?
C24 C23 H23 110.8 . . ?
C23 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C25 C24 C23 100.7(6) . . ?
C25 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
O12 C25 N17 106.3(5) . . ?
O12 C25 C24 107.0(5) . . ?
O12 C25 H25 109.1 . . ?
N17 C25 C24 116.1(6) . . ?
N17 C25 H25 109.1 . . ?
C24 C25 H25 109.1 . . ?
N17 C26 H26 119.3 . . ?
C27 C26 N17 121.5(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(6) . . ?
C28 C27 H27 119.4 . . ?
O14 C28 N18 119.2(6) . . ?
O14 C28 C27 126.0(7) . . ?
N18 C28 C27 114.7(6) . . ?
O15 C29 N17 123.2(7) . . ?
O15 C29 N18 121.4(7) . . ?
N18 C29 N17 115.4(6) . . ?
N7 C30 H30 118.7 . . ?
N7 C30 C31 122.5(13) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 121.5 . . ?
C32 C31 C30 117.1(12) . . ?
C32 C31 H31 121.5 . . ?
C31 C32 N13 116.1(9) . . ?
C31 C32 C33 120.6(9) . . ?
C33 C32 N13 123.3(10) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.5(13) . . ?
C34 C33 H33 120.8 . . ?
N7 C34 C33 120.2(13) . . ?
N7 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
N3 C35 H35 118.5 . . ?
N3 C35 C36 123.1(7) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 N14 126.3(8) . . ?
C38 C37 N14 116.0(7) . . ?
C38 C37 C36 117.6(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(8) . . ?
C39 C38 H38 119.9 . . ?
N3 C39 H39 118.3 . . ?
C38 C39 N3 123.4(8) . . ?
C38 C39 H39 118.3 . . ?
N4 C40 H40 118.5 . . ?
N4 C40 C41 123.0(8) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.1(8) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 N15 113.0(8) . . ?
C41 C42 C43 120.1(8) . . ?
C43 C42 N15 126.9(8) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 C42 116.8(9) . . ?
C44 C43 H43 121.6 . . ?
N4 C44 C43 124.6(8) . . ?
N4 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
N8 C45 H45 117.6 . . ?
N8 C45 C46 124.7(13) . . ?
C46 C45 H45 117.6 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.9(11) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 N16 126.0(9) . . ?
C48 C47 N16 116.6(9) . . ?
C48 C47 C46 117.1(9) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(11) . . ?
C49 C48 H48 119.6 . . ?
N8 C49 C48 122.4(11) . . ?
N8 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
O16 P2 O19 106.9(3) . . ?
O17 P2 O16 111.8(3) . . ?
O17 P2 O19 106.0(3) . . ?
O18 P2 O16 115.0(3) . . ?
O18 P2 O17 112.5(3) . . ?
O18 P2 O19 103.7(3) . . ?
C50 O19 P2 120.2(4) . . ?
C54 O20 C51 109.9(5) . . ?
C52 O21 H21 109.5 . . ?
C57 N19 C54 120.4(6) . . ?
C57 N19 C58 119.3(6) . . ?
C58 N19 C54 120.0(6) . . ?
C55 N20 H20A 117.1 . . ?
C55 N20 C58 125.8(6) . . ?
C58 N20 H20A 117.1 . . ?
O19 C50 H50A 110.0 . . ?
O19 C50 H50B 110.0 . . ?
O19 C50 C51 108.7(5) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
O20 C51 C50 110.0(5) . . ?
O20 C51 H51 108.4 . . ?
O20 C51 C52 105.4(5) . . ?
C50 C51 H51 108.4 . . ?
C50 C51 C52 115.9(5) . . ?
C52 C51 H51 108.4 . . ?
O21 C52 C51 111.9(6) . . ?
O21 C52 H52 110.9 . . ?
O21 C52 C53 109.3(6) . . ?
C51 C52 H52 110.9 . . ?
C53 C52 C51 102.5(5) . . ?
C53 C52 H52 110.9 . . ?
C52 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 C52 102.6(6) . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
O20 C54 N19 107.3(6) . . ?
O20 C54 C53 106.3(6) . . ?
O20 C54 H54 109.5 . . ?
N19 C54 C53 114.5(7) . . ?
N19 C54 H54 109.5 . . ?
C53 C54 H54 109.5 . . ?
O23 C55 N20 118.3(7) . . ?
O23 C55 C56 125.9(7) . . ?
N20 C55 C56 115.8(7) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.8(7) . . ?
C57 C56 H56 120.6 . . ?
N19 C57 H57 117.8 . . ?
C56 C57 N19 124.4(7) . . ?
C56 C57 H57 117.8 . . ?
O22 C58 N19 122.6(8) . . ?
O22 C58 N20 121.5(7) . . ?
N19 C58 N20 115.8(7) . . ?
H24C O24 H24D 104.4 . . ?
H25A O25 H25B 104.8 . . ?
H26A O26 H26B 104.4 . . ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 104.3 . . ?
H33A O33 H33B 104.6 . . ?
H35A O35 H35B 104.6 . . ?

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
O1 H1A O18 0.86 1.83 2.655(6) 160.9 1_654 yes
O1 H1B O26 0.86 2.00 2.837(7) 163.4 2_845 yes
O2 H2B O17 0.96 1.83 2.605(6) 135.0 1_654 yes
O3 H3A O35 0.86 1.95 2.705(7) 145.9 . yes
O3 H3B O27 0.86 2.00 2.752(8) 145.1 1_655 yes
O4 H4A O10 0.86 2.16 2.768(6) 126.9 . yes
O4 H4B O24 0.86 2.06 2.779(8) 140.7 . yes
O6 H6B O33 0.89 2.03 2.808(9) 145.9 1_556 yes
O7 H7A O24 0.85 2.10 2.758(8) 134.2 1_556 yes
O7 H7B O16 0.85 1.88 2.716(7) 169.7 . yes
O8 H8A O26 0.88 1.87 2.714(7) 161.3 2_745 yes
O8 H8B O27 0.88 1.90 2.752(7) 160.9 . yes
O13 H13 O16 0.82 1.97 2.685(7) 145.6 1_554 yes
N18 H18 O23 0.86 1.92 2.778(8) 174.0 2_756 yes
O21 H21 O10 0.82 1.98 2.719(7) 149.6 1_455 yes
N20 H20A O14 0.86 2.01 2.868(8) 174.9 2_746 yes
O24 H24C O25 0.85 1.97 2.685(9) 140.8 . yes
O24 H24D O33 0.85 2.07 2.780(9) 140.8 . yes
O25 H25A O18 0.85 1.90 2.748(8) 172.5 1_554 yes
O25 H25B O9 0.85 1.95 2.759(8) 160.5 . yes
O26 H26B O9 0.85 1.86 2.698(7) 169.0 2_755 yes
O27 H27A O28 0.85 1.90 2.651(11) 147.1 . yes
O27 H27B N6 0.85 2.09 2.845(9) 147.5 2_755 yes
O28 H28A O16 0.85 2.00 2.799(9) 155.4 . yes
O33 H33A O2 0.85 2.05 2.817(7) 149.0 . yes
O33 H33B N7 0.85 2.07 2.790(11) 141.9 2_745 yes
O35 H35A O10 0.85 1.87 2.684(8) 161.3 . 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 N1 C6 C7 175.4(6) . . . . ?
Co1 N1 C10 C9 -174.2(6) . . . . ?
Co1 N2 C11 C12 -175.5(6) . . . . ?
Co1 N2 C15 C14 175.1(7) . . . . ?
Co2 N3 C35 C36 171.4(7) . . . . ?
Co2 N3 C39 C38 -171.2(8) . . . . ?
Co2 N4 C40 C41 -172.3(6) . . . . ?
Co2 N4 C44 C43 173.5(8) . . . . ?
P1 O11 C21 C22 179.8(5) . . . . ?
O5 P1 O11 C21 -70.2(5) . . . . ?
O9 P1 O5 Co2 -15.7(9) . . . . ?
O9 P1 O11 C21 52.1(6) . . . . ?
O10 P1 O5 Co2 -144.6(7) . . . . ?
O10 P1 O11 C21 171.4(5) . . . . ?
O11 P1 O5 Co2 103.4(8) . . . . ?
O11 C21 C22 O12 -70.3(7) . . . . ?
O11 C21 C22 C23 49.7(8) . . . . ?
O12 C22 C23 O13 -92.3(6) . . . . ?
O12 C22 C23 C24 24.7(7) . . . . ?
O13 C23 C24 C25 82.7(7) . . . . ?
N1 C6 C7 C8 -2.7(13) . . . . ?
N2 C11 C12 C13 0.5(13) . . . . ?
N3 C35 C36 C37 2.0(15) . . . . ?
N4 C40 C41 C42 -0.4(13) . . . . ?
N5 C1 C2 C3 -1.9(14) . . . . ?
N6 C16 C17 C18 -0.2(17) . . . . ?
N7 C30 C31 C32 0.2(19) . . . . ?
N8 C45 C46 C47 -1(2) . . . . ?
N9 N10 C8 C7 174.0(7) . . . . ?
N9 N10 C8 C9 -9.5(11) . . . . ?
N9 C3 C4 C5 179.2(8) . . . . ?
N10 N9 C3 C2 -1.5(12) . . . . ?
N10 N9 C3 C4 179.4(8) . . . . ?
N10 C8 C9 C10 -179.6(8) . . . . ?
N11 N12 C18 C17 176.1(9) . . . . ?
N11 N12 C18 C19 -2.4(13) . . . . ?
N11 C13 C14 C15 -178.5(9) . . . . ?
N12 N11 C13 C12 -1.8(13) . . . . ?
N12 N11 C13 C14 176.2(9) . . . . ?
N12 C18 C19 C20 -179.9(8) . . . . ?
N13 N14 C37 C36 -6.2(14) . . . . ?
N13 N14 C37 C38 171.9(9) . . . . ?
N13 C32 C33 C34 -179.2(10) . . . . ?
N14 N13 C32 C31 -179.7(9) . . . . ?
N14 N13 C32 C33 -1.8(13) . . . . ?
N14 C37 C38 C39 -178.6(9) . . . . ?
N15 N16 C47 C46 -6.6(15) . . . . ?
N15 N16 C47 C48 179.3(10) . . . . ?
N15 C42 C43 C44 -177.6(9) . . . . ?
N16 N15 C42 C41 176.3(9) . . . . ?
N16 N15 C42 C43 -3.2(14) . . . . ?
N16 C47 C48 C49 177.2(10) . . . . ?
N17 C26 C27 C28 3.9(11) . . . . ?
C1 N5 C5 C4 0.7(15) . . . . ?
C1 C2 C3 N9 -177.7(8) . . . . ?
C1 C2 C3 C4 1.4(14) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C3 N9 N10 C8 179.0(6) . . . . ?
C3 C4 C5 N5 -1.2(16) . . . . ?
C5 N5 C1 C2 0.9(14) . . . . ?
C6 N1 C10 C9 1.6(12) . . . . ?
C6 C7 C8 N10 -179.0(7) . . . . ?
C6 C7 C8 C9 4.2(12) . . . . ?
C7 C8 C9 C10 -3.1(12) . . . . ?
C8 C9 C10 N1 0.1(13) . . . . ?
C10 N1 C6 C7 -0.3(12) . . . . ?
C11 N2 C15 C14 0.4(12) . . . . ?
C11 C12 C13 N11 178.0(8) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C12 C13 C14 C15 -0.4(14) . . . . ?
C13 N11 N12 C18 -179.6(7) . . . . ?
C13 C14 C15 N2 0.2(15) . . . . ?
C15 N2 C11 C12 -0.7(12) . . . . ?
C16 N6 C20 C19 0.6(14) . . . . ?
C16 C17 C18 N12 -179.4(9) . . . . ?
C16 C17 C18 C19 -0.8(15) . . . . ?
C17 C18 C19 C20 1.6(14) . . . . ?
C18 C19 C20 N6 -1.6(14) . . . . ?
C20 N6 C16 C17 0.3(16) . . . . ?
C21 C22 C23 O13 145.4(6) . . . . ?
C21 C22 C23 C24 -97.5(7) . . . . ?
C22 O12 C25 N17 -146.8(5) . . . . ?
C22 O12 C25 C24 -22.2(7) . . . . ?
C22 C23 C24 C25 -36.4(7) . . . . ?
C23 C24 C25 O12 36.8(7) . . . . ?
C23 C24 C25 N17 155.3(6) . . . . ?
C25 O12 C22 C21 124.2(6) . . . . ?
C25 O12 C22 C23 -1.9(7) . . . . ?
C25 N17 C26 C27 -178.2(6) . . . . ?
C25 N17 C29 O15 -2.1(11) . . . . ?
C25 N17 C29 N18 177.1(6) . . . . ?
C26 N17 C25 O12 63.8(8) . . . . ?
C26 N17 C25 C24 -55.0(8) . . . . ?
C26 N17 C29 O15 -176.8(8) . . . . ?
C26 N17 C29 N18 2.4(9) . . . . ?
C26 C27 C28 O14 179.1(7) . . . . ?
C26 C27 C28 N18 -3.1(10) . . . . ?
C28 N18 C29 O15 177.4(8) . . . . ?
C28 N18 C29 N17 -1.9(10) . . . . ?
C29 N17 C25 O12 -110.9(6) . . . . ?
C29 N17 C25 C24 130.2(7) . . . . ?
C29 N17 C26 C27 -3.5(10) . . . . ?
C29 N18 C28 O14 -179.9(7) . . . . ?
C29 N18 C28 C27 2.2(10) . . . . ?
C30 N7 C34 C33 4(2) . . . . ?
C30 C31 C32 N13 180.0(10) . . . . ?
C30 C31 C32 C33 2.1(17) . . . . ?
C31 C32 C33 C34 -1.4(17) . . . . ?
C32 N13 N14 C37 -180.0(7) . . . . ?
C32 C33 C34 N7 -1.6(19) . . . . ?
C34 N7 C30 C31 -3(2) . . . . ?
C35 N3 C39 C38 4.7(14) . . . . ?
C35 C36 C37 N14 178.6(9) . . . . ?
C35 C36 C37 C38 0.6(15) . . . . ?
C36 C37 C38 C39 -0.4(15) . . . . ?
C37 C38 C39 N3 -2.4(16) . . . . ?
C39 N3 C35 C36 -4.5(13) . . . . ?
C40 N4 C44 C43 0.4(13) . . . . ?
C40 C41 C42 N15 178.8(8) . . . . ?
C40 C41 C42 C43 -1.7(13) . . . . ?
C41 C42 C43 C44 3.0(15) . . . . ?
C42 N15 N16 C47 179.5(8) . . . . ?
C42 C43 C44 N4 -2.4(16) . . . . ?
C44 N4 C40 C41 1.1(12) . . . . ?
C45 N8 C49 C48 0.3(19) . . . . ?
C45 C46 C47 N16 -175.4(12) . . . . ?
C45 C46 C47 C48 -1.3(19) . . . . ?
C46 C47 C48 C49 2.5(18) . . . . ?
C47 C48 C49 N8 -2(2) . . . . ?
C49 N8 C45 C46 1(2) . . . . ?
P2 O19 C50 C51 -154.9(4) . . . . ?
O16 P2 O19 C50 -42.4(6) . . . . ?
O17 P2 O19 C50 77.0(5) . . . . ?
O18 P2 O19 C50 -164.3(5) . . . . ?
O19 C50 C51 O20 -58.8(6) . . . . ?
O19 C50 C51 C52 60.6(7) . . . . ?
O20 C51 C52 O21 -89.5(6) . . . . ?
O20 C51 C52 C53 27.5(7) . . . . ?
O21 C52 C53 C54 83.0(7) . . . . ?
O23 C55 C56 C57 178.0(8) . . . . ?
N20 C55 C56 C57 -3.3(10) . . . . ?
C50 C51 C52 O21 148.7(6) . . . . ?
C50 C51 C52 C53 -94.4(7) . . . . ?
C51 O20 C54 N19 -138.0(6) . . . . ?
C51 O20 C54 C53 -15.1(7) . . . . ?
C51 C52 C53 C54 -35.9(7) . . . . ?
C52 C53 C54 O20 32.0(8) . . . . ?
C52 C53 C54 N19 150.2(6) . . . . ?
C54 O20 C51 C50 117.5(6) . . . . ?
C54 O20 C51 C52 -8.2(7) . . . . ?
C54 N19 C57 C56 -177.9(8) . . . . ?
C54 N19 C58 O22 -6.2(15) . . . . ?
C54 N19 C58 N20 177.6(8) . . . . ?
C55 N20 C58 O22 -179.6(9) . . . . ?
C55 N20 C58 N19 -3.3(13) . . . . ?
C55 C56 C57 N19 3.5(12) . . . . ?
C57 N19 C54 O20 52.8(9) . . . . ?
C57 N19 C54 C53 -64.9(9) . . . . ?
C57 N19 C58 O22 179.2(10) . . . . ?
C57 N19 C58 N20 3.0(13) . . . . ?
C58 N19 C54 O20 -121.7(8) . . . . ?
C58 N19 C54 C53 120.6(9) . . . . ?
C58 N19 C57 C56 -3.4(13) . . . . ?
C58 N20 C55 O23 -177.8(8) . . . . ?
C58 N20 C55 C56 3.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.320 -0.064 0.275 273.6 74.8 ?
2 -0.320 0.436 0.725 273.6 74.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.918(19)
2 0.082(19)

####################################################################### 
# 
# 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_00
_database_code_depnum_ccdc_archive 'CCDC 2288981'
loop_
_audit_author_name
_audit_author_address
'Zhongkui Li'
;beijing institute of technology
China
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 Cd N8 O11 P, 3(H2 O)'
_chemical_formula_sum            'C27 H35 Cd N8 O14 P'
_chemical_formula_weight         839.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7744(4)
_cell_length_b                   25.5061(11)
_cell_length_c                   31.6431(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8695.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0757 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.7159.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            49298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.287
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7596
_reflns_number_total             9610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.032
_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)+(0.0496P)²+5.6080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 H13b-O5
 1.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, N6, N9, N10, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N6(0.5) N9(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5) N2(0.5)
 C17(0.5) H17(0.5) C16(0.5) H16(0.5) C15(0.5) C18(0.5) H18(0.5) C21(0.5)
 C20(0.5) H20(0.5) C19(0.5) H19(0.5) N10(0.5) C23(0.5) H23(0.5) C22(0.5)
 H22(0.5) C24(0.5) H24(0.5)
6.a Free rotating group:
 O13(H13a,H13b), O14(H14a,H14b), O12(H12a,H12b)
6.b Rotating group:
 O1(H1a,H1b), O3(H3a,H3b)
6.c Ternary CH refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C4(H4), C6(H6), C7(H7), C8(H8a), C10(H10), C11(H11),
 C12(H12), C25(H25), N8(H8b), C32(H32), C33(H33), C14(H14), C13(H13), C17(H17),
 C16(H16), C18(H18), C20(H20), C19(H19), C23(H23), C22(H22), C24(H24)
6.e Fitted hexagon refined as free rotating group:
 C2(C1,N1,C5,C4,C3), C7(C8,C9,C10,C11,N5), C30(N8,C31,C32,C33,N7), C14(C13,N2,
 C17,C16,C15), C21(C20,C19,N10,C23,C22)
6.f Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cd1 Cd 0.26555(4) 0.500000 0.500000 0.02745(13) Uani 1 2 d S T P . .
Cd2 Cd 0.59258(4) 0.500000 0.500000 0.02778(13) Uani 1 2 d S T P . .
P1 P 0.43447(13) 0.61791(4) 0.49518(4) 0.0277(3) Uani 1 1 d . . . . .
O1 O 0.1042(4) 0.43913(18) 0.49819(18) 0.0717(15) Uani 1 1 d . . . . .
H1A H 0.048532 0.443986 0.475600 0.108 Uiso 1 1 d R U . . .
H1B H 0.050571 0.442651 0.521130 0.108 Uiso 1 1 d R U . . .
O2 O 0.4291(3) 0.55822(10) 0.49907(14) 0.0315(6) Uani 1 1 d . . . . .
O3 O 0.7471(4) 0.56334(16) 0.49465(16) 0.0453(11) Uani 1 1 d . . . . .
H3A H 0.717046 0.594667 0.499727 0.068 Uiso 1 1 d R U . . .
H3B H 0.803273 0.559338 0.514591 0.068 Uiso 1 1 d R U . . .
O4 O 0.3487(5) 0.64105(18) 0.46319(16) 0.0543(14) Uani 1 1 d . . . . .
O5 O 0.5670(4) 0.63640(14) 0.49035(11) 0.0427(10) Uani 1 1 d D . . . .
O6 O 0.3904(4) 0.63657(15) 0.54157(13) 0.0392(11) Uani 1 1 d . . . . .
O7 O 0.2000(4) 0.67781(14) 0.59559(12) 0.0396(9) Uani 1 1 d . . . . .
O8 O 0.0832(4) 0.77049(16) 0.54871(14) 0.0531(12) Uani 1 1 d . . . . .
H8 H 0.080998 0.797080 0.534162 0.080 Uiso 1 1 calc R U . . .
O9 O 0.1602(6) 0.81255(18) 0.62575(17) 0.0717(16) Uani 1 1 d . . . . .
H9 H 0.091393 0.815825 0.614982 0.108 Uiso 1 1 calc R U . . .
O10 O 0.0082(4) 0.71162(17) 0.69507(12) 0.0479(11) Uani 1 1 d . . . . .
O11 O 0.3164(5) 0.6674(3) 0.78426(15) 0.099(2) Uani 1 1 d . . . . .
N3 N 0.1704(5) 0.4662(2) 0.27081(14) 0.0509(14) Uani 1 1 d . . . . .
N4 N 0.1562(5) 0.4783(2) 0.22752(14) 0.0524(15) Uani 1 1 d . . . . .
C2 C 0.2296(5) 0.54946(15) 0.36151(12) 0.056(2) Uani 1 1 d G . . . .
H2 H 0.226895 0.581393 0.347361 0.067 Uiso 1 1 calc R U . . .
C1 C 0.2468(5) 0.54829(15) 0.40503(12) 0.058(3) Uani 1 1 d G . . . .
H1 H 0.255696 0.579440 0.420002 0.070 Uiso 1 1 calc R U . . .
N1 N 0.2508(3) 0.50055(19) 0.42618(6) 0.0348(9) Uani 1 1 d G . . . .
C5 C 0.2376(5) 0.45399(15) 0.40381(12) 0.0390(18) Uani 1 1 d G . . . .
H5 H 0.240289 0.422050 0.417963 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2203(5) 0.45516(16) 0.36029(12) 0.0447(18) Uani 1 1 d G . . . .
H4 H 0.211487 0.424002 0.345321 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2163(3) 0.5029(2) 0.33914(6) 0.0376(11) Uani 1 1 d G . . . .
C6 C 0.1953(6) 0.5063(3) 0.29286(16) 0.0485(16) Uani 1 1 d . . . . .
H6 H 0.200502 0.538777 0.279682 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0917(4) 0.49060(12) 0.09440(10) 0.0584(19) Uani 1 1 d G . . . .
H7 H 0.092064 0.522336 0.079928 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1097(4) 0.48978(12) 0.13789(10) 0.0471(17) Uani 1 1 d G . . . .
H8A H 0.122212 0.520964 0.152514 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1091(4) 0.44235(15) 0.15952(7) 0.0403(14) Uani 1 1 d G . . . .
C10 C 0.0904(4) 0.39574(12) 0.13766(10) 0.0427(15) Uani 1 1 d G . . . .
H10 H 0.090030 0.364008 0.152137 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0724(4) 0.39656(12) 0.09417(10) 0.0531(16) Uani 1 1 d G . . . .
H11 H 0.059881 0.365379 0.079550 0.064 Uiso 1 1 calc R U . . .
N5 N 0.0730(4) 0.44399(15) 0.07254(7) 0.0507(13) Uani 1 1 d G . . . .
C12 C 0.1265(6) 0.4393(3) 0.20595(18) 0.0441(15) Uani 1 1 d . . . . .
H12 H 0.114877 0.407251 0.219436 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3707(6) 0.6915(2) 0.5488(2) 0.0433(16) Uani 1 1 d . . . . .
H25 H 0.432689 0.716836 0.548094 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2363(5) 0.7024(2) 0.55751(17) 0.0316(12) Uani 1 1 d . . . . .
H26 H 0.186613 0.687875 0.534355 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2069(6) 0.7609(2) 0.56165(19) 0.0389(13) Uani 1 1 d . . . . .
H27 H 0.266600 0.782722 0.546316 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2170(7) 0.7681(2) 0.60993(19) 0.0459(15) Uani 1 1 d . . . . .
H28 H 0.304998 0.768847 0.617732 0.055 Uiso 1 1 calc R U . . .
C29 C 0.1611(6) 0.7172(2) 0.62558(17) 0.0370(14) Uani 1 1 d . . . . .
H29 H 0.070413 0.719978 0.625328 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1220(3) 0.70435(16) 0.70115(10) 0.0411(14) Uani 1 1 d G . . . .
N8 N 0.1652(3) 0.69272(17) 0.74147(9) 0.0534(15) Uani 1 1 d G . . . .
H8B H 0.115786 0.694523 0.762757 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2883(4) 0.6782(2) 0.74737(9) 0.076(2) Uani 1 1 d G . . . .
C32 C 0.3682(3) 0.6753(2) 0.71296(12) 0.090(3) Uani 1 1 d G . . . .
H32 H 0.450599 0.665541 0.716907 0.108 Uiso 1 1 calc R U . . .
C33 C 0.3250(3) 0.68689(19) 0.67264(10) 0.064(2) Uani 1 1 d G . . . .
H33 H 0.378448 0.684944 0.649622 0.077 Uiso 1 1 calc R U . . .
N7 N 0.2019(3) 0.70143(16) 0.66674(8) 0.0455(13) Uani 1 1 d G . . . .
N6 N 0.517(3) 0.5150(11) 0.7302(9) 0.045(5) Uani 0.5 1 d . . P A -1
N9 N 0.509(3) 0.5011(12) 0.7724(9) 0.051(5) Uani 0.5 1 d . . P A -1
C14 C 0.5922(11) 0.4438(3) 0.6362(3) 0.049(4) Uani 0.5 1 d G . P A -1
H14 H 0.600561 0.411353 0.649266 0.058 Uiso 0.5 1 calc R U P A -1
C13 C 0.6038(11) 0.4479(3) 0.5926(2) 0.039(4) Uani 0.5 1 d G . P A -1
H13 H 0.619929 0.418232 0.576456 0.047 Uiso 0.5 1 calc R U P A -1
N2 N 0.5913(11) 0.4965(4) 0.57306(17) 0.030(3) Uani 0.5 1 d G . P A -1
C17 C 0.5672(12) 0.5409(3) 0.5972(2) 0.040(4) Uani 0.5 1 d G . P A -1
H17 H 0.558800 0.573357 0.584094 0.048 Uiso 0.5 1 calc R U P A -1
C16 C 0.5556(13) 0.5368(3) 0.6408(2) 0.046(4) Uani 0.5 1 d G . P A -1
H16 H 0.539432 0.566479 0.656903 0.055 Uiso 0.5 1 calc R U P A -1
C15 C 0.5681(12) 0.4882(4) 0.66030(17) 0.033(3) Uani 0.5 1 d G . P A -1
C18 C 0.5474(18) 0.4801(6) 0.7064(4) 0.058(4) Uani 0.5 1 d . . P A -1
H18 H 0.557896 0.446541 0.717423 0.070 Uiso 0.5 1 calc R U P A -1
C21 C 0.4429(12) 0.5270(4) 0.84150(17) 0.038(3) Uani 0.5 1 d G . P A -1
C20 C 0.4176(11) 0.5694(3) 0.8677(2) 0.038(3) Uani 0.5 1 d G . P A -1
H20 H 0.412276 0.602982 0.856411 0.046 Uiso 0.5 1 calc R U P A -1
C19 C 0.4002(13) 0.5616(3) 0.9108(2) 0.044(5) Uani 0.5 1 d G . P A -1
H19 H 0.383272 0.589987 0.928301 0.052 Uiso 0.5 1 calc R U P A -1
N10 N 0.4081(15) 0.5114(4) 0.92765(18) 0.047(5) Uani 0.5 1 d G . P A -1
C23 C 0.4334(13) 0.4690(3) 0.9014(2) 0.035(3) Uani 0.5 1 d G . P A -1
H23 H 0.438671 0.435392 0.912737 0.041 Uiso 0.5 1 calc R U P A -1
C22 C 0.4508(11) 0.4768(3) 0.8584(2) 0.038(3) Uani 0.5 1 d G . P A -1
H22 H 0.467675 0.448385 0.840847 0.045 Uiso 0.5 1 calc R U P A -1
C24 C 0.4588(12) 0.5350(6) 0.7957(3) 0.040(3) Uani 0.5 1 d . . P A -1
H24 H 0.430794 0.566052 0.783661 0.048 Uiso 0.5 1 calc R U P A -1
O13 O 0.6939(6) 0.6901(3) 0.5552(2) 0.094(2) Uani 1 1 d G . . . .
H13A H 0.769877 0.697089 0.550669 0.142 Uiso 1 1 d G U . . .
H13B H 0.672193 0.671403 0.534261 0.142 Uiso 1 1 d DG U . . .
O14 O 0.4146(10) 0.6687(4) 0.3830(2) 0.166(4) Uani 1 1 d G U . . .
H14A H 0.386251 0.699830 0.381785 0.249 Uiso 1 1 d G U . . .
H14B H 0.395234 0.658187 0.407613 0.249 Uiso 1 1 d G U . . .
O12 O -0.0790(7) 0.6951(2) 0.5187(2) 0.0945(19) Uani 1 1 d G . . . .
H12A H -0.051084 0.675578 0.499084 0.142 Uiso 1 1 d G U . . .
H12B H -0.033760 0.722348 0.517734 0.142 Uiso 1 1 d G U . . .


_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
Cd1 O1 2.332(4) . ?
Cd1 O1 2.332(4) 4_566 ?
Cd1 O2 2.305(3) 4_566 ?
Cd1 O2 2.305(3) . ?
Cd1 N1 2.341(2) 4_566 ?
Cd1 N1 2.341(2) . ?
Cd2 O2 2.304(3) . ?
Cd2 O2 2.304(3) 4_566 ?
Cd2 O3 2.326(4) . ?
Cd2 O3 2.326(4) 4_566 ?
Cd2 N2 2.314(6) . ?
P1 O2 1.529(3) . ?
P1 O4 1.492(5) . ?
P1 O5 1.512(4) . ?
P1 O6 1.614(4) . ?
O1 H1A 0.9412 . ?
O1 H1B 0.9319 . ?
O3 H3A 0.8771 . ?
O3 H3B 0.8802 . ?
O6 C25 1.435(7) . ?
O7 C26 1.413(6) . ?
O7 C29 1.445(6) . ?
O8 H8 0.8200 . ?
O8 C27 1.415(7) . ?
O9 H9 0.8200 . ?
O9 C28 1.383(7) . ?
O10 C30 1.255(5) . ?
O11 C31 1.237(5) . ?
N3 N4 1.412(6) . ?
N3 C6 1.265(8) . ?
N4 C12 1.248(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 N1 1.3900 . ?
N1 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 C6 1.484(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C7 N5 1.3900 . ?
C8 H8A 0.9300 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C12 1.483(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 N5 1.3900 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.500(8) . ?
C26 H26 0.9800 . ?
C26 C27 1.530(8) . ?
C27 H27 0.9800 . ?
C27 C28 1.543(8) . ?
C28 H28 0.9800 . ?
C28 C29 1.512(8) . ?
C29 H29 0.9800 . ?
C29 N7 1.432(6) . ?
C30 N8 1.3900 . ?
C30 N7 1.3900 . ?
N8 H8B 0.8600 . ?
N8 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 N7 1.3900 . ?
N6 N9 1.385(17) . ?
N6 C18 1.21(3) . ?
N9 C24 1.26(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C14 C15 1.3900 . ?
C13 H13 0.9300 . ?
C13 N2 1.3900 . ?
N2 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C18 1.491(15) . ?
C18 H18 0.9300 . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.473(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 N10 1.3900 . ?
N10 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8496 . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8500 . ?
O12 H12A 0.8515 . ?
O12 H12B 0.8496 . ?

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 Cd1 O1 83.6(3) 4_566 . ?
O1 Cd1 N1 88.28(17) 4_566 . ?
O1 Cd1 N1 88.3(4) . 4_566 ?
O1 Cd1 N1 85.93(17) . . ?
O1 Cd1 N1 85.9(4) 4_566 4_566 ?
O2 Cd1 O1 177.30(18) . . ?
O2 Cd1 O1 98.14(15) 4_566 . ?
O2 Cd1 O1 98.14(15) . 4_566 ?
O2 Cd1 O1 177.31(18) 4_566 4_566 ?
O2 Cd1 O2 80.24(15) 4_566 . ?
O2 Cd1 N1 92.02(15) . . ?
O2 Cd1 N1 92.0(3) 4_566 4_566 ?
O2 Cd1 N1 93.92(15) 4_566 . ?
O2 Cd1 N1 93.9(4) . 4_566 ?
N1 Cd1 N1 172.2(3) 4_566 . ?
O2 Cd2 O2 80.29(14) . 4_566 ?
O2 Cd2 O3 95.66(13) 4_566 4_566 ?
O2 Cd2 O3 174.73(16) . 4_566 ?
O2 Cd2 O3 95.66(13) . . ?
O2 Cd2 O3 174.73(16) 4_566 . ?
O2 Cd2 N2 87.6(3) 4_566 . ?
O2 Cd2 N2 91.9(3) . . ?
O3 Cd2 O3 88.6(2) 4_566 . ?
N2 Cd2 O3 84.5(3) . 4_566 ?
N2 Cd2 O3 96.0(3) . . ?
O2 P1 O6 102.1(2) . . ?
O4 P1 O2 115.2(3) . . ?
O4 P1 O5 113.1(3) . . ?
O4 P1 O6 108.5(3) . . ?
O5 P1 O2 110.8(2) . . ?
O5 P1 O6 106.1(2) . . ?
Cd1 O1 H1A 114.0 . . ?
Cd1 O1 H1B 112.3 . . ?
H1A O1 H1B 100.6 . . ?
Cd2 O2 Cd1 99.73(10) . . ?
P1 O2 Cd1 132.18(18) . . ?
P1 O2 Cd2 127.91(18) . . ?
Cd2 O3 H3A 110.8 . . ?
Cd2 O3 H3B 111.1 . . ?
H3A O3 H3B 103.2 . . ?
C25 O6 P1 118.4(4) . . ?
C26 O7 C29 109.4(4) . . ?
C27 O8 H8 109.5 . . ?
C28 O9 H9 109.5 . . ?
C6 N3 N4 112.5(6) . . ?
C12 N4 N3 112.6(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 N1 Cd1 119.2(2) . . ?
C5 N1 Cd1 120.7(2) . . ?
C5 N1 C1 120.0 . . ?
N1 C5 H5 120.0 . . ?
N1 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C6 117.9(5) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 122.0(5) . . ?
N3 C6 C3 122.0(6) . . ?
N3 C6 H6 119.0 . . ?
C3 C6 H6 119.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 N5 120.0 . . ?
N5 C7 H7 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C12 122.2(3) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C12 117.8(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
N5 C11 C10 120.0 . . ?
N5 C11 H11 120.0 . . ?
C11 N5 C7 120.0 . . ?
N4 C12 C9 122.1(5) . . ?
N4 C12 H12 118.9 . . ?
C9 C12 H12 118.9 . . ?
O6 C25 H25 124.7 . . ?
O6 C25 C26 110.7(5) . . ?
C26 C25 H25 124.7 . . ?
O7 C26 C25 110.0(5) . . ?
O7 C26 H26 108.6 . . ?
O7 C26 C27 107.6(4) . . ?
C25 C26 H26 108.6 . . ?
C25 C26 C27 113.3(5) . . ?
C27 C26 H26 108.6 . . ?
O8 C27 C26 109.8(5) . . ?
O8 C27 H27 112.1 . . ?
O8 C27 C28 109.4(5) . . ?
C26 C27 H27 112.1 . . ?
C26 C27 C28 100.7(4) . . ?
C28 C27 H27 112.1 . . ?
O9 C28 C27 115.1(5) . . ?
O9 C28 H28 108.7 . . ?
O9 C28 C29 114.1(6) . . ?
C27 C28 H28 108.7 . . ?
C29 C28 C27 101.2(5) . . ?
C29 C28 H28 108.7 . . ?
O7 C29 C28 105.4(4) . . ?
O7 C29 H29 109.5 . . ?
C28 C29 H29 109.5 . . ?
N7 C29 O7 108.2(4) . . ?
N7 C29 C28 114.7(5) . . ?
N7 C29 H29 109.5 . . ?
O10 C30 N8 120.0(3) . . ?
O10 C30 N7 119.5(3) . . ?
N8 C30 N7 120.0 . . ?
C30 N8 H8B 120.0 . . ?
C30 N8 C31 120.0 . . ?
C31 N8 H8B 120.0 . . ?
O11 C31 N8 114.8(4) . . ?
O11 C31 C32 125.2(4) . . ?
C32 C31 N8 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
N7 C33 C32 120.0 . . ?
N7 C33 H33 120.0 . . ?
C30 N7 C29 120.5(3) . . ?
C33 N7 C29 119.3(3) . . ?
C33 N7 C30 120.0 . . ?
C18 N6 N9 115(3) . . ?
C24 N9 N6 115(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C13 C14 120.0 . . ?
N2 C13 H13 120.0 . . ?
C13 N2 Cd2 118.6(5) . . ?
C13 N2 C17 120.0 . . ?
C17 N2 Cd2 121.2(5) . . ?
N2 C17 H17 120.0 . . ?
N2 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C18 116.8(9) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C18 123.0(9) . . ?
N6 C18 C15 123.1(19) . . ?
N6 C18 H18 118.5 . . ?
C15 C18 H18 118.5 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 120.1(8) . . ?
C22 C21 C24 119.9(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 N10 120.0 . . ?
N10 C19 H19 120.0 . . ?
C23 N10 C19 120.0 . . ?
N10 C23 H23 120.0 . . ?
N10 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
N9 C24 C21 122.0(15) . . ?
N9 C24 H24 119.0 . . ?
C21 C24 H24 119.0 . . ?
H13A O13 H13B 104.5 . . ?
H14A O14 H14B 104.4 . . ?
H12A O12 H12B 104.4 . . ?

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
O3 H3A O5 0.88 1.96 2.694(6) 140.6 . yes
O8 H8 O5 0.82 1.87 2.683(5) 170.0 8_466 yes
O9 H9 O14 0.82 1.95 2.703(12) 153.1 8_466 yes
N8 H8B O10 0.86 1.94 2.785(5) 168.1 3_556 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
Cd1 N1 C5 C4 175.5(2) . . . . ?
Cd2 N2 C17 C16 174.0(8) . . . . ?
P1 O6 C25 C26 114.3(5) . . . . ?
O2 P1 O6 C25 -173.3(4) . . . . ?
O4 P1 O2 Cd1 -42.3(4) . . . . ?
O4 P1 O2 Cd2 131.8(3) . . . . ?
O4 P1 O6 C25 -51.3(5) . . . . ?
O5 P1 O2 Cd1 -172.3(3) . . . . ?
O5 P1 O2 Cd2 1.8(4) . . . . ?
O5 P1 O6 C25 70.6(5) . . . . ?
O6 P1 O2 Cd1 75.0(4) . . . . ?
O6 P1 O2 Cd2 -110.8(3) . . . . ?
O6 C25 C26 O7 64.6(6) . . . . ?
O6 C25 C26 C27 -174.9(5) . . . . ?
O7 C26 C27 O8 -87.5(5) . . . . ?
O7 C26 C27 C28 27.8(6) . . . . ?
O7 C29 N7 C30 -134.4(4) . . . . ?
O7 C29 N7 C33 50.5(6) . . . . ?
O8 C27 C28 O9 -45.8(7) . . . . ?
O8 C27 C28 C29 77.8(6) . . . . ?
O9 C28 C29 O7 160.3(5) . . . . ?
O9 C28 C29 N7 -80.8(7) . . . . ?
O10 C30 N8 C31 171.9(5) . . . . ?
O10 C30 N7 C29 13.0(5) . . . . ?
O10 C30 N7 C33 -171.9(5) . . . . ?
O11 C31 C32 C33 178.1(7) . . . . ?
N3 N4 C12 C9 -178.7(5) . . . . ?
N4 N3 C6 C3 -178.9(5) . . . . ?
C2 C1 N1 Cd1 -175.60(19) . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
C2 C3 C6 N3 -173.1(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 178.6(4) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C3 C6 -178.6(4) . . . . ?
C4 C3 C6 N3 5.5(8) . . . . ?
C3 C2 C1 N1 0.0 . . . . ?
C6 N3 N4 C12 -177.1(6) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C12 -179.3(4) . . . . ?
C8 C7 N5 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C12 N4 -8.1(8) . . . . ?
C9 C10 C11 N5 0.0 . . . . ?
C10 C9 C12 N4 172.6(5) . . . . ?
C10 C11 N5 C7 0.0 . . . . ?
N5 C7 C8 C9 0.0 . . . . ?
C12 C9 C10 C11 179.3(4) . . . . ?
C25 C26 C27 O8 150.7(5) . . . . ?
C25 C26 C27 C28 -94.0(6) . . . . ?
C26 O7 C29 C28 -19.5(6) . . . . ?
C26 O7 C29 N7 -142.6(4) . . . . ?
C26 C27 C28 O9 -161.4(6) . . . . ?
C26 C27 C28 C29 -37.9(6) . . . . ?
C27 C28 C29 O7 36.1(6) . . . . ?
C27 C28 C29 N7 154.9(5) . . . . ?
C28 C29 N7 C30 108.3(5) . . . . ?
C28 C29 N7 C33 -66.9(5) . . . . ?
C29 O7 C26 C25 118.0(5) . . . . ?
C29 O7 C26 C27 -5.9(6) . . . . ?
C30 N8 C31 O11 -178.3(6) . . . . ?
C30 N8 C31 C32 0.0 . . . . ?
N8 C30 N7 C29 -175.1(5) . . . . ?
N8 C30 N7 C33 0.0 . . . . ?
N8 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 N7 0.0 . . . . ?
C32 C33 N7 C29 175.1(4) . . . . ?
C32 C33 N7 C30 0.0 . . . . ?
N7 C30 N8 C31 0.0 . . . . ?
N6 N9 C24 C21 -179.6(14) . . . . ?
N9 N6 C18 C15 -176.5(15) . . . . ?
C14 C13 N2 Cd2 -174.2(8) . . . . ?
C14 C13 N2 C17 0.0 . . . . ?
C14 C15 C18 N6 -174.9(19) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 175.5(13) . . . . ?
C13 N2 C17 C16 0.0 . . . . ?
N2 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C16 C15 C18 -175.2(14) . . . . ?
C16 C15 C18 N6 0(3) . . . . ?
C15 C14 C13 N2 0.0 . . . . ?
C18 N6 N9 C24 -169(3) . . . . ?
C21 C20 C19 N10 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C24 N9 163(2) . . . . ?
C20 C19 N10 C23 0.0 . . . . ?
C19 N10 C23 C22 0.0 . . . . ?
N10 C23 C22 C21 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C22 C21 C24 N9 -18(3) . . . . ?
C24 C21 C20 C19 178.8(13) . . . . ?
C24 C21 C22 C23 -178.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.713 0.172 0.250 541.1 158.3 ?
2 0.200 0.328 0.750 541.1 158.3 ?
3 -0.793 0.672 0.250 541.1 158.3 ?
4 -0.767 0.828 0.750 541.1 158.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
