# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_a21101a_a
_database_code_depnum_ccdc_archive 'CCDC 2294663'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H86 Co12 N6 O50 P6, 0.167(H12 O6), 11.538(C1.04 H3.813 N0.52)'
_chemical_formula_sum            'C114 H132.01 Co12 N12 O51 P6'
_chemical_formula_weight         3379.29
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.208(8)
_cell_length_b                   17.208(8)
_cell_length_c                   40.485(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10382(10)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.995
_cell_measurement_theta_min      2.432
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.197211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purle
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5166
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            16655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         1.697
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4013
_reflns_number_total             5097
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.037
_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)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-C18 = N2-C19
 1.45 with sigma of 0.01
 O9-C15 = O9A-C15A
 1.22 with sigma of 0.01
 C15-N1 = C15A-N1A
 1.35 with sigma of 0.01
 N1-C16 = N1-C17 = N1A-C16A = N1A-C17A
 1.45 with sigma of 0.01
 C15-C16 = C15-C17 = C15A-C16A = C15A-C17A
 2.45 with sigma of 0.01
 N2-C18 \\sim N2-C19
 with sigma of 0.01
 N2-C18 \\sim N2A-C18A \\sim N2-C19 \\sim N2A-C19A \\sim N2B-C18B \\sim N2B-C19B
 with sigma of 0.01
 O9A-C15A \\sim O9-C15
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 N1-C15 \\sim N1A-C15A
 with sigma of 0.02
 N1A-C17A \\sim N1A-C16A \\sim N1-C17 \\sim N1-C16
 with sigma of 0.02
 Co2-O9A \\sim Co2-O9
 with sigma of 0.02
 Co2-O1 \\sim Co2A-O1
 with sigma of 0.02
 Co2A-O9 \\sim Co2-O9A
 with sigma of 0.02
3. Restrained planarity
 O9, C15, N1, C16, C17
 with sigma of 0.01
 O9A, C15A, N1A, C17A, C16A
 with sigma of 0.01
 O9, C15, C16, C17, N1
 with sigma of 0.01
 O9A, C15A, C16A, C17A, N1A
 with sigma of 0.01
4. Rigid bond restraints
 N2, C18, C19, N2A, C18A, C19A, N2B, C18B, C19B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C15, N1, C16, C17, O9A, C15A, N1A, C16A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N2 \\sim C18 \\sim C19 \\sim N2A \\sim C18A \\sim C19A \\sim N2B \\sim C18B
\\sim C19B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O9 \\sim C15 \\sim N1 \\sim C16 \\sim C17 \\sim O9A \\sim C15A \\sim N1A \\sim
C16A \\sim C17A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O9 \\sim C15 \\sim N1 \\sim C16 \\sim C17 \\sim O9A \\sim C15A \\sim N1A \\sim
C16A \\sim C17A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(N2) \\sim Ueq: with sigma of 0.06 and sigma for terminal atoms of 0.12
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9A) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(N1) = Uanis(N1A)
Uanis(Co2A) = Uanis(Co2)
6. Others
 Sof(O9A)=Sof(C15A)=Sof(H15A)=Sof(N1A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(O9)=Sof(C15)=Sof(H15)=Sof(N1)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(Co2A)=1-FVAR(2)
 Sof(Co2)=FVAR(2)
 Fixed Sof: H10A(0.16667) H10B(0.16667) N2(0.52) H2A(0.52) H2B(0.17333)
 C18(0.52) H18A(0.52) H18B(0.52) H18C(0.52) C19(0.52) H19A(0.52) H19B(0.52)
 H19C(0.52) N2A(0.26) H2AA(0.26) H2AB(0.08667) C18A(0.26) H18D(0.26) H18E(0.26)
 H18F(0.26) C19A(0.26) H19D(0.26) H19E(0.26) H19F(0.26) N2B(0.22) H2BA(0.22)
 H2BB(0.07333) C18B(0.22) H18G(0.22) H18H(0.22) H18I(0.22) C19B(0.22)
 H19G(0.22) H19H(0.22) H19I(0.22)
7.a Riding coordinates:
 O10(H10A,H10B)
7.b Ternary CH refined with riding coordinates:
 O8(H8)
7.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N2A(H2AA,H2AB), N2B(H2BA,H2BB)
7.d Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C18B(H18G,H18H,H18I), C19B(H19G,H19H,H19I), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
7.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8A), C10(H10), C12(H12), C15(H15),
 C15A(H15A)
;
_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 0.78191(2) 0.45266(2) 0.73220(2) 0.01915(13) Uani 1 1 d . . . . .
Co2 Co 0.98234(9) 0.78960(16) 0.46702(2) 0.0348(3) Uani 0.844(6) 1 d D . P A 1
P1 P 1.00425(5) 0.82764(5) 0.54751(2) 0.01876(17) Uani 1 1 d . . . . .
O1 O 1.01971(16) 0.82676(17) 0.51091(5) 0.0362(5) Uani 1 1 d D . . . .
O5 O 0.75528(15) 0.26246(14) 0.68953(5) 0.0323(5) Uani 1 1 d . . . . .
O6 O 0.97729(15) 0.22413(14) 0.60616(5) 0.0287(5) Uani 1 1 d . . . . .
O7 O 0.96492(18) 0.27179(16) 0.55638(5) 0.0384(6) Uani 1 1 d . . . . .
O8 O 0.666667 0.333333 0.74012(8) 0.0180(6) Uani 1 3 d S T P . .
H8 H 0.666667 0.333334 0.764330 0.027 Uiso 1 3 calc R U P . .
O10 O 1.000000 1.000000 0.500000 0.161(6) Uani 1 6 d S T P . .
H10A H 1.022750 1.010670 0.480750 0.241 Uiso 0.1667 1 d R U P . .
H10B H 0.953890 1.005700 0.498150 0.241 Uiso 0.1667 1 d R U P . .
O2 O 1.09041(13) 0.90452(13) 0.56219(5) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.92281(13) 0.83526(13) 0.55686(5) 0.0230(4) Uani 1 1 d . . . . .
O4 O 0.84169(15) 0.40731(15) 0.70084(5) 0.0345(5) Uani 1 1 d . . . . .
C2 C 1.0216(3) 0.6749(3) 0.55079(11) 0.0598(13) Uani 1 1 d . . . . .
H2 H 1.058971 0.697900 0.532497 0.072 Uiso 1 1 calc R U . . .
C3 C 1.0029(4) 0.5928(3) 0.56373(11) 0.0656(15) Uani 1 1 d . . . . .
H3 H 1.028317 0.561937 0.553883 0.079 Uiso 1 1 calc R U . . .
C4 C 0.9479(2) 0.5556(2) 0.59069(8) 0.0313(7) Uani 1 1 d . . . . .
C5 C 0.9126(3) 0.6049(2) 0.60445(9) 0.0438(9) Uani 1 1 d . . . . .
H5 H 0.875555 0.582425 0.622855 0.053 Uiso 1 1 calc R U . . .
C6 C 0.9312(3) 0.6866(2) 0.59153(9) 0.0379(8) Uani 1 1 d . . . . .
H6 H 0.906050 0.717734 0.601394 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9262(2) 0.4678(2) 0.60499(8) 0.0328(7) Uani 1 1 d . . . . .
C8 C 0.9471(2) 0.4086(2) 0.58898(8) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.974196 0.423437 0.568293 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9280(2) 0.3277(2) 0.60365(7) 0.0264(6) Uani 1 1 d . . . . .
C10 C 0.8835(2) 0.30257(19) 0.63388(7) 0.0247(6) Uani 1 1 d . . . . .
H10 H 0.869319 0.247805 0.643347 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8605(2) 0.3590(2) 0.64967(7) 0.0262(6) Uani 1 1 d . . . . .
C12 C 0.8835(2) 0.4416(2) 0.63529(8) 0.0331(7) Uani 1 1 d . . . . .
H12 H 0.869765 0.480409 0.646478 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8144(2) 0.33981(19) 0.68248(7) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.9584(2) 0.26945(19) 0.58751(7) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.9856(2) 0.72304(18) 0.56462(7) 0.0241(6) Uani 1 1 d . . . . .
N2 N 1.1739(8) 0.3696(7) 0.6328(3) 0.103(3) Uani 0.52 1 d D U P B 1
H2A H 1.143519 0.309847 0.632566 0.123 Uiso 0.52 1 calc R U P B 1
H2B H 1.227164 0.386603 0.641913 0.123 Uiso 0.1733 1 calc R U P B 1
C18 C 1.1883(14) 0.4012(12) 0.5989(3) 0.123(5) Uani 0.52 1 d D U P B 1
H18A H 1.220147 0.377304 0.587153 0.185 Uiso 0.52 1 calc R U P B 1
H18B H 1.131379 0.381715 0.588435 0.185 Uiso 0.52 1 calc R U P B 1
H18C H 1.222778 0.465587 0.598648 0.185 Uiso 0.52 1 calc R U P B 1
C19 C 1.1263(9) 0.4003(9) 0.6537(3) 0.104(3) Uani 0.52 1 d D U P B 1
H19A H 1.120233 0.375886 0.675526 0.156 Uiso 0.52 1 calc R U P B 1
H19B H 1.159198 0.464678 0.654889 0.156 Uiso 0.52 1 calc R U P B 1
H19C H 1.067798 0.380806 0.644676 0.156 Uiso 0.52 1 calc R U P B 1
N2A N 1.2631(17) 0.4017(13) 0.6416(6) 0.117(5) Uani 0.26 1 d D U P C 2
H2AA H 1.209940 0.364781 0.650598 0.140 Uiso 0.26 1 calc R U P C 2
H2AB H 1.280515 0.368308 0.630539 0.140 Uiso 0.0867 1 calc R U P C 2
C18A C 1.253(2) 0.4603(19) 0.6183(7) 0.124(6) Uani 0.26 1 d D U P C 2
H18D H 1.209354 0.424574 0.601739 0.186 Uiso 0.26 1 calc R U P C 2
H18E H 1.232139 0.495488 0.629829 0.186 Uiso 0.26 1 calc R U P C 2
H18F H 1.309144 0.499336 0.607942 0.186 Uiso 0.26 1 calc R U P C 2
C19A C 1.327(2) 0.449(2) 0.6677(8) 0.139(9) Uani 0.26 1 d D U P C 2
H19D H 1.330454 0.406278 0.682020 0.209 Uiso 0.26 1 calc R U P C 2
H19E H 1.384959 0.487760 0.658237 0.209 Uiso 0.26 1 calc R U P C 2
H19F H 1.307954 0.483912 0.680124 0.209 Uiso 0.26 1 calc R U P C 2
N2B N 1.1795(18) 0.4455(15) 0.6241(7) 0.108(5) Uani 0.22 1 d D U P D 3
H2BA H 1.188527 0.446834 0.645783 0.130 Uiso 0.22 1 calc R U P D 3
H2BB H 1.120722 0.421193 0.620900 0.130 Uiso 0.0733 1 calc R U P D 3
C18B C 1.208(3) 0.387(3) 0.6093(12) 0.119(6) Uani 0.22 1 d D U P D 3
H18G H 1.174754 0.328191 0.618959 0.178 Uiso 0.22 1 calc R U P D 3
H18H H 1.196657 0.382750 0.585931 0.178 Uiso 0.22 1 calc R U P D 3
H18I H 1.270787 0.410783 0.613136 0.178 Uiso 0.22 1 calc R U P D 3
C19B C 1.223(3) 0.5374(15) 0.6121(11) 0.143(8) Uani 0.22 1 d D U P D 3
H19G H 1.199613 0.569894 0.623533 0.215 Uiso 0.22 1 calc R U P D 3
H19H H 1.286715 0.565483 0.616056 0.215 Uiso 0.22 1 calc R U P D 3
H19I H 1.212584 0.537450 0.588851 0.215 Uiso 0.22 1 calc R U P D 3
O9 O 0.8835(6) 0.6562(5) 0.4793(2) 0.078(2) Uani 0.679(7) 1 d D U P E 1
C15 C 0.8357(6) 0.6195(6) 0.5030(2) 0.143(4) Uani 0.679(7) 1 d D U P E 1
H15 H 0.816667 0.650219 0.516611 0.172 Uiso 0.679(7) 1 calc R U P E 1
N1 N 0.8102(6) 0.5311(7) 0.5092(2) 0.160(3) Uani 0.679(7) 1 d D U P E 1
C16 C 0.8444(12) 0.4894(9) 0.4859(4) 0.190(5) Uani 0.679(7) 1 d D U P E 1
H16A H 0.823021 0.428244 0.492254 0.285 Uiso 0.679(7) 1 calc R U P E 1
H16B H 0.823645 0.490789 0.463975 0.285 Uiso 0.679(7) 1 calc R U P E 1
H16C H 0.908823 0.521874 0.486167 0.285 Uiso 0.679(7) 1 calc R U P E 1
C17 C 0.7522(10) 0.4875(10) 0.5378(3) 0.220(7) Uani 0.679(7) 1 d D U P E 1
H17A H 0.739533 0.426543 0.539298 0.330 Uiso 0.679(7) 1 calc R U P E 1
H17B H 0.782074 0.519184 0.557573 0.330 Uiso 0.679(7) 1 calc R U P E 1
H17C H 0.697030 0.488097 0.535305 0.330 Uiso 0.679(7) 1 calc R U P E 1
O9A O 0.8776(17) 0.6676(14) 0.4870(5) 0.097(5) Uani 0.321(7) 1 d D U P E 2
C15A C 0.8547(12) 0.5915(12) 0.4786(5) 0.151(4) Uani 0.321(7) 1 d D U P E 2
H15A H 0.887557 0.577781 0.463810 0.181 Uiso 0.321(7) 1 calc R U P E 2
N1A N 0.7756(13) 0.5271(11) 0.4927(4) 0.160(3) Uani 0.321(7) 1 d D U P E 2
C16A C 0.7302(16) 0.5583(17) 0.5158(7) 0.152(6) Uani 0.321(7) 1 d D U P E 2
H16D H 0.676265 0.507575 0.523981 0.228 Uiso 0.321(7) 1 calc R U P E 2
H16E H 0.769402 0.589371 0.533977 0.228 Uiso 0.321(7) 1 calc R U P E 2
H16F H 0.715339 0.598122 0.504446 0.228 Uiso 0.321(7) 1 calc R U P E 2
C17A C 0.745(2) 0.4335(11) 0.4832(7) 0.192(7) Uani 0.321(7) 1 d D U P E 2
H17D H 0.689587 0.394248 0.494379 0.288 Uiso 0.321(7) 1 calc R U P E 2
H17E H 0.735380 0.426975 0.459770 0.288 Uiso 0.321(7) 1 calc R U P E 2
H17F H 0.789449 0.418160 0.489285 0.288 Uiso 0.321(7) 1 calc R U P E 2
Co2A Co 1.0009(5) 0.8250(6) 0.46657(11) 0.0348(3) Uani 0.156(6) 1 d D . P A 2


_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 O5 2.138(2) 2_655 ?
Co1 O6 2.063(2) 14_566 ?
Co1 O8 2.0444(11) . ?
Co1 O2 2.195(2) 15_546 ?
Co1 O3 2.183(2) 13_666 ?
Co1 O4 2.020(2) . ?
Co1 Co2A 2.918(5) 5_655 ?
Co2 O1 1.889(2) . ?
Co2 O7 1.948(3) 10_766 ?
Co2 O2 1.983(2) 11_566 ?
Co2 O3 2.306(3) 12_656 ?
P1 O1 1.507(2) . ?
P1 O2 1.530(2) . ?
P1 O3 1.519(2) . ?
P1 C1 1.801(3) . ?
O1 Co2A 1.822(5) . ?
O5 C13 1.239(4) . ?
O6 C14 1.240(4) . ?
O7 C14 1.264(4) . ?
O7 Co2A 2.228(7) 10_766 ?
O8 H8 0.9800 . ?
O10 H10A 0.8499 12_656 ?
O10 H10A 0.8500 . ?
O10 H10A 0.8499 11_566 ?
O10 H10A 0.8499 10_776 ?
O10 H10A 0.8499 2_765 ?
O10 H10A 0.8499 3_675 ?
O10 H10B 0.8501 . ?
O10 H10B 0.8501 12_656 ?
O10 H10B 0.8501 10_776 ?
O10 H10B 0.8501 3_675 ?
O10 H10B 0.8501 2_765 ?
O10 H10B 0.8501 11_566 ?
O2 Co2A 1.957(5) 12_656 ?
O3 Co2A 1.856(9) 11_566 ?
O4 C13 1.256(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(5) . ?
C2 C1 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C4 C5 1.383(4) . ?
C4 C7 1.481(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9300 . ?
C6 C1 1.367(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.384(4) . ?
C8 H8A 0.9300 . ?
C8 C9 1.392(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.494(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 C12 1.398(4) . ?
C11 C13 1.497(4) . ?
C12 H12 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C18 1.452(7) . ?
N2 C19 1.452(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
N2A C18A 1.456(10) . ?
N2A C19A 1.447(10) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8900 . ?
N2B C18B 1.451(10) . ?
N2B C19B 1.453(10) . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?
O9 C15 1.214(8) . ?
C15 H15 0.9300 . ?
C15 N1 1.378(8) . ?
N1 C16 1.476(8) . ?
N1 C17 1.468(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O9A C15A 1.214(9) . ?
C15A H15A 0.9300 . ?
C15A N1A 1.379(9) . ?
N1A C16A 1.480(8) . ?
N1A C17A 1.474(9) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?

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
O5 Co1 O2 168.95(8) 2_655 15_546 ?
O5 Co1 O3 109.16(9) 2_655 13_666 ?
O5 Co1 Co2A 140.73(13) 2_655 5_655 ?
O6 Co1 O5 81.82(8) 14_566 2_655 ?
O6 Co1 O2 90.03(8) 14_566 15_546 ?
O6 Co1 O3 88.61(8) 14_566 13_666 ?
O6 Co1 Co2A 75.92(16) 14_566 5_655 ?
O8 Co1 O5 97.33(9) . 2_655 ?
O8 Co1 O6 173.13(8) . 14_566 ?
O8 Co1 O2 91.64(9) . 15_546 ?
O8 Co1 O3 85.23(9) . 13_666 ?
O8 Co1 Co2A 101.00(18) . 5_655 ?
O2 Co1 Co2A 42.11(14) 15_546 5_655 ?
O3 Co1 O2 77.91(8) 13_666 15_546 ?
O3 Co1 Co2A 39.47(18) 13_666 5_655 ?
O4 Co1 O5 87.14(10) . 2_655 ?
O4 Co1 O6 88.95(9) . 14_566 ?
O4 Co1 O8 97.83(9) . . ?
O4 Co1 O2 85.25(9) . 15_546 ?
O4 Co1 O3 162.97(9) . 13_666 ?
O4 Co1 Co2A 123.81(18) . 5_655 ?
O1 Co2 O7 117.95(11) . 10_766 ?
O1 Co2 O2 129.83(12) . 11_566 ?
O1 Co2 O3 95.32(13) . 12_656 ?
O7 Co2 O2 111.88(10) 10_766 11_566 ?
O7 Co2 O3 89.32(10) 10_766 12_656 ?
O2 Co2 O3 79.44(10) 11_566 12_656 ?
O1 P1 O2 106.93(13) . . ?
O1 P1 O3 114.89(12) . . ?
O1 P1 C1 108.20(14) . . ?
O2 P1 C1 109.05(13) . . ?
O3 P1 O2 111.44(11) . . ?
O3 P1 C1 106.20(12) . . ?
P1 O1 Co2 153.70(18) . . ?
P1 O1 Co2A 159.8(2) . . ?
C13 O5 Co1 128.08(19) . 3_665 ?
C14 O6 Co1 136.04(19) . 15_546 ?
Co2 O7 Co2A 12.35(19) 10_766 10_766 ?
C14 O7 Co2 121.7(2) . 10_766 ?
C14 O7 Co2A 116.4(2) . 10_766 ?
Co1 O8 Co1 117.59(5) 3_665 2_655 ?
Co1 O8 Co1 117.58(5) 3_665 . ?
Co1 O8 Co1 117.59(5) . 2_655 ?
Co1 O8 H8 99.0 . . ?
Co1 O8 H8 99.0 3_665 . ?
Co1 O8 H8 99.0 2_655 . ?
H10A O10 H10A 180.0 . 10_776 ?
H10A O10 H10A 139.6 11_566 3_675 ?
H10A O10 H10A 40.4 11_566 12_656 ?
H10A O10 H10A 40.4 2_765 3_675 ?
H10A O10 H10A 40.4 10_776 12_656 ?
H10A O10 H10A 139.6 2_765 12_656 ?
H10A O10 H10A 139.6 . 11_566 ?
H10A O10 H10A 40.4 . 2_765 ?
H10A O10 H10A 40.4 10_776 11_566 ?
H10A O10 H10A 139.6 . 12_656 ?
H10A O10 H10A 180.0 2_765 11_566 ?
H10A O10 H10A 139.6 10_776 2_765 ?
H10A O10 H10A 40.4 . 3_675 ?
H10A O10 H10A 139.6 10_776 3_675 ?
H10A O10 H10A 180.0 3_675 12_656 ?
H10A O10 H10B 115.9 3_675 11_566 ?
H10A O10 H10B 64.1 11_566 10_776 ?
H10A O10 H10B 86.9 12_656 10_776 ?
H10A O10 H10B 64.1 . 3_675 ?
H10A O10 H10B 93.1 3_675 10_776 ?
H10A O10 H10B 86.9 2_765 3_675 ?
H10A O10 H10B 86.9 . 2_765 ?
H10A O10 H10B 75.5 12_656 3_675 ?
H10A O10 H10B 93.1 11_566 3_675 ?
H10A O10 H10B 64.1 10_776 12_656 ?
H10A O10 H10B 93.1 2_765 12_656 ?
H10A O10 H10B 86.9 11_566 12_656 ?
H10A O10 H10B 75.5 2_765 11_566 ?
H10A O10 H10B 104.5 12_656 12_656 ?
H10A O10 H10B 104.5 3_675 3_675 ?
H10A O10 H10B 93.2 10_776 2_765 ?
H10A O10 H10B 104.5 . . ?
H10A O10 H10B 104.5 2_765 2_765 ?
H10A O10 H10B 104.5 11_566 11_566 ?
H10A O10 H10B 75.5 11_566 2_765 ?
H10A O10 H10B 115.9 . 12_656 ?
H10A O10 H10B 64.1 3_675 2_765 ?
H10A O10 H10B 75.5 . 10_776 ?
H10A O10 H10B 115.9 12_656 2_765 ?
H10A O10 H10B 104.5 10_776 10_776 ?
H10A O10 H10B 93.1 . 11_566 ?
H10A O10 H10B 75.5 3_675 12_656 ?
H10A O10 H10B 86.8 10_776 11_566 ?
H10A O10 H10B 115.9 2_765 10_776 ?
H10A O10 H10B 64.1 12_656 11_566 ?
H10A O10 H10B 115.9 10_776 3_675 ?
H10B O10 H10A 75.5 . 10_776 ?
H10B O10 H10A 93.2 . 12_656 ?
H10B O10 H10A 86.8 . 3_675 ?
H10B O10 H10A 64.1 . 2_765 ?
H10B O10 H10A 115.9 . 11_566 ?
H10B O10 H10B 119.2 2_765 3_675 ?
H10B O10 H10B 180.0 . 10_776 ?
H10B O10 H10B 60.8 . 12_656 ?
H10B O10 H10B 60.8 11_566 3_675 ?
H10B O10 H10B 60.8 10_776 2_765 ?
H10B O10 H10B 119.2 . 3_675 ?
H10B O10 H10B 119.2 . 2_765 ?
H10B O10 H10B 119.2 10_776 12_656 ?
H10B O10 H10B 180.0 2_765 11_566 ?
H10B O10 H10B 119.2 11_566 12_656 ?
H10B O10 H10B 180.0 3_675 12_656 ?
H10B O10 H10B 60.8 . 11_566 ?
H10B O10 H10B 60.8 10_776 3_675 ?
H10B O10 H10B 60.8 2_765 12_656 ?
H10B O10 H10B 119.2 10_776 11_566 ?
Co2 O2 Co1 97.06(9) 12_656 14_566 ?
P1 O2 Co1 134.24(12) . 14_566 ?
P1 O2 Co2 120.11(12) . 12_656 ?
P1 O2 Co2A 119.64(19) . 12_656 ?
Co2A O2 Co1 89.1(2) 12_656 14_566 ?
Co1 O3 Co2 88.52(8) 13_666 11_566 ?
P1 O3 Co1 133.65(12) . 13_666 ?
P1 O3 Co2 137.83(12) . 11_566 ?
P1 O3 Co2A 133.8(2) . 11_566 ?
Co2A O3 Co2 7.68(19) 11_566 11_566 ?
C13 O4 Co1 134.6(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C7 123.3(3) . . ?
C5 C4 C7 120.3(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.1 . . ?
C1 C6 C5 121.7(3) . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C4 122.4(3) . . ?
C12 C7 C4 120.0(3) . . ?
C12 C7 C8 117.5(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 C14 119.8(3) . . ?
C10 C9 C14 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 C13 124.4(3) . . ?
C12 C11 C13 116.3(3) . . ?
C7 C12 C11 122.3(3) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O5 C13 O4 125.7(3) . . ?
O5 C13 C11 120.1(3) . . ?
O4 C13 C11 114.2(3) . . ?
O6 C14 O7 125.5(3) . . ?
O6 C14 C9 116.5(3) . . ?
O7 C14 C9 118.0(3) . . ?
C2 C1 P1 122.4(2) . . ?
C6 C1 P1 120.3(2) . . ?
C6 C1 C2 117.3(3) . . ?
H2A N2 H2B 107.4 . . ?
C18 N2 H2A 108.3 . . ?
C18 N2 H2B 108.3 . . ?
C19 N2 H2A 108.3 . . ?
C19 N2 H2B 108.3 . . ?
C19 N2 C18 115.9(12) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H2AA N2A H2AB 107.6 . . ?
C18A N2A H2AA 108.7 . . ?
C18A N2A H2AB 108.7 . . ?
C19A N2A H2AA 108.7 . . ?
C19A N2A H2AB 108.7 . . ?
C19A N2A C18A 114.0(16) . . ?
N2A C18A H18D 109.5 . . ?
N2A C18A H18E 109.5 . . ?
N2A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2A C19A H19D 109.5 . . ?
N2A C19A H19E 109.5 . . ?
N2A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H2BA N2B H2BB 107.3 . . ?
C18B N2B H2BA 108.2 . . ?
C18B N2B H2BB 108.2 . . ?
C18B N2B C19B 116.5(18) . . ?
C19B N2B H2BA 108.2 . . ?
C19B N2B H2BB 108.2 . . ?
N2B C18B H18G 109.5 . . ?
N2B C18B H18H 109.5 . . ?
N2B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C19B H19G 109.5 . . ?
N2B C19B H19H 109.5 . . ?
N2B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
O9 C15 H15 120.8 . . ?
O9 C15 N1 118.5(9) . . ?
N1 C15 H15 120.8 . . ?
C15 N1 C16 115.9(8) . . ?
C15 N1 C17 117.9(9) . . ?
C17 N1 C16 126.2(11) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9A C15A H15A 123.0 . . ?
O9A C15A N1A 114.0(18) . . ?
N1A C15A H15A 123.0 . . ?
C15A N1A C16A 117.4(10) . . ?
C15A N1A C17A 116.1(10) . . ?
C17A N1A C16A 126.5(15) . . ?
N1A C16A H16D 109.5 . . ?
N1A C16A H16E 109.5 . . ?
N1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N1A C17A H17D 109.5 . . ?
N1A C17A H17E 109.5 . . ?
N1A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1 Co2A Co1 161.4(5) . 9_664 ?
O1 Co2A O7 108.2(3) . 10_766 ?
O1 Co2A O2 136.3(3) . 11_566 ?
O1 Co2A O3 115.6(4) . 12_656 ?
O7 Co2A Co1 84.62(15) 10_766 9_664 ?
O2 Co2A Co1 48.76(13) 11_566 9_664 ?
O2 Co2A O7 102.0(3) 11_566 10_766 ?
O3 Co2A Co1 48.36(13) 12_656 9_664 ?
O3 Co2A O7 94.1(2) 12_656 10_766 ?
O3 Co2A O2 92.3(3) 12_656 11_566 ?

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 O5 C13 O4 6.5(5) 3_665 . . . ?
Co1 O5 C13 C11 -173.9(2) 3_665 . . . ?
Co1 O6 C14 O7 -17.7(5) 15_546 . . . ?
Co1 O6 C14 C9 164.1(2) 15_546 . . . ?
Co1 O4 C13 O5 -39.9(5) . . . . ?
Co1 O4 C13 C11 140.4(2) . . . . ?
Co2 O7 C14 O6 -5.8(5) 10_766 . . . ?
Co2 O7 C14 C9 172.4(2) 10_766 . . . ?
P1 O1 Co2A Co1 91.5(14) . . . 9_664 ?
P1 O1 Co2A O7 -136.6(7) . . . 10_766 ?
P1 O1 Co2A O2 -5.2(17) . . . 11_566 ?
P1 O1 Co2A O3 119.4(9) . . . 12_656 ?
O1 P1 O2 Co1 141.84(16) . . . 14_566 ?
O1 P1 O2 Co2 2.11(19) . . . 12_656 ?
O1 P1 O2 Co2A 19.9(4) . . . 12_656 ?
O1 P1 O3 Co1 -157.57(15) . . . 13_666 ?
O1 P1 O3 Co2 22.1(2) . . . 11_566 ?
O1 P1 O3 Co2A 12.8(3) . . . 11_566 ?
O1 P1 C1 C2 28.1(4) . . . . ?
O1 P1 C1 C6 -149.3(3) . . . . ?
O7 Co2 O1 P1 -120.0(4) 10_766 . . . ?
O2 Co2 O1 P1 67.3(5) 11_566 . . . ?
O2 P1 O1 Co2 -168.8(4) . . . . ?
O2 P1 O1 Co2A -129.8(10) . . . . ?
O2 P1 O3 Co1 -35.77(19) . . . 13_666 ?
O2 P1 O3 Co2 143.92(16) . . . 11_566 ?
O2 P1 O3 Co2A 134.6(3) . . . 11_566 ?
O2 P1 C1 C2 -87.9(4) . . . . ?
O2 P1 C1 C6 94.7(3) . . . . ?
O3 Co2 O1 P1 147.9(4) 12_656 . . . ?
O3 P1 O1 Co2 -44.6(4) . . . . ?
O3 P1 O1 Co2A -5.5(10) . . . . ?
O3 P1 O2 Co1 15.5(2) . . . 14_566 ?
O3 P1 O2 Co2 -124.20(15) . . . 12_656 ?
O3 P1 O2 Co2A -106.5(4) . . . 12_656 ?
O3 P1 C1 C2 151.9(3) . . . . ?
O3 P1 C1 C6 -25.5(3) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C7 179.6(5) . . . . ?
C3 C2 C1 P1 -177.3(4) . . . . ?
C3 C2 C1 C6 0.2(7) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C4 C7 C8 -11.3(6) . . . . ?
C3 C4 C7 C12 168.7(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C7 C8 C9 178.1(3) . . . . ?
C4 C7 C12 C11 179.1(3) . . . . ?
C5 C4 C7 C8 168.9(4) . . . . ?
C5 C4 C7 C12 -11.1(5) . . . . ?
C5 C6 C1 P1 177.4(3) . . . . ?
C5 C6 C1 C2 -0.1(6) . . . . ?
C7 C4 C5 C6 -179.6(4) . . . . ?
C7 C8 C9 C10 3.2(5) . . . . ?
C7 C8 C9 C14 -174.5(3) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C8 C9 C14 O6 148.3(3) . . . . ?
C8 C9 C14 O7 -30.0(4) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C9 C10 C11 C13 -178.6(3) . . . . ?
C10 C9 C14 O6 -29.3(4) . . . . ?
C10 C9 C14 O7 152.3(3) . . . . ?
C10 C11 C12 C7 2.3(5) . . . . ?
C10 C11 C13 O5 -38.0(5) . . . . ?
C10 C11 C13 O4 141.6(3) . . . . ?
C12 C7 C8 C9 -1.9(5) . . . . ?
C12 C11 C13 O5 144.3(3) . . . . ?
C12 C11 C13 O4 -36.1(4) . . . . ?
C13 C11 C12 C7 -179.8(3) . . . . ?
C14 C9 C10 C11 176.0(3) . . . . ?
C1 P1 O1 Co2 73.9(4) . . . . ?
C1 P1 O1 Co2A 112.9(10) . . . . ?
C1 P1 O2 Co1 -101.39(18) . . . 14_566 ?
C1 P1 O2 Co2 118.88(16) . . . 12_656 ?
C1 P1 O2 Co2A 136.6(4) . . . 12_656 ?
C1 P1 O3 Co1 82.87(18) . . . 13_666 ?
C1 P1 O3 Co2 -97.43(19) . . . 11_566 ?
C1 P1 O3 Co2A -106.8(3) . . . 11_566 ?
C1 C2 C3 C4 0.1(9) . . . . ?
O9 C15 N1 C16 -0.1(2) . . . . ?
O9 C15 N1 C17 -179.91(16) . . . . ?
O9A C15A N1A C16A 0.0(2) . . . . ?
O9A C15A N1A C17A 179.96(16) . . . . ?
Co2A O7 C14 O6 6.9(5) 10_766 . . . ?
Co2A O7 C14 C9 -174.9(3) 10_766 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT220_a21101a_a           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.1 Ratio 
RESPONSE: This alert is generated because there are some high thermal motions
of C atoms from disorder DMF and dimethylamine in the structure at the room 
temperature.
;
_vrf_PLAT430_a21101a_a           
;
PROBLEM: Short Inter D...A Contact  O1       ..O9A      .       2.78 Ang.  
RESPONSE: This is a normal hydrogen bond distance. However, the hydrogen bond 
between O atoms is impossible in this structure. And no interaction taken.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_50104b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2294669'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H56 Co12 O50 P6, 10(H2 O)'
_chemical_formula_sum            'C84 H76 Co12 O60 P6'
_chemical_formula_weight         2938.42
_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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.070(5)
_cell_length_b                   17.070(5)
_cell_length_c                   39.806(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10045(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.680
_cell_measurement_theta_min      2.386
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0708 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4422
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            19924
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.469
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2090
_reflns_number_total             3941
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      1.150
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2877
_refine_ls_wR_factor_ref         0.3460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Co1-O1 = Co1A-O1
 2 with sigma of 0.01
 C4-C3A \\sim C3A-C2A \\sim C2A-C1A \\sim C6A-C1A \\sim C6A-C5A \\sim C5A-C4
\\sim C4-C3 \\sim C3-C2 \\sim C2-
 C1 \\sim C6-C1 \\sim C6-C5 \\sim C5-C4
 with sigma of 0.02
 P1-C1A \\sim P1-C1
 with sigma of 0.02
 Co1-O1 \\sim Co1A-O1
 with sigma of 0.02
3. Restrained planarity
 C3, C2, C1, C6, C5, C4
 with sigma of 0.01
 C1A, C2A, C3A, C4, C5A, C6A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C3A \\sim C2A \\sim C1A
\\sim C6A \\sim C5A: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Co1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=
 Sof(H3A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=FVAR(1)
 Sof(Co1A)=1-FVAR(2)
 Sof(Co1)=FVAR(2)
 Fixed Sof: O12(0.5) H12A(0.5) H12B(0.5) O11(0.5) H11A(0.5) H11B(0.5)
 H10A(0.16667) H10B(0.16667) O13(0.25) H13A(0.25) H13B(0.25) O14(0.25)
 H14A(0.25) H14B(0.25)
6.a Riding coordinates:
 O9(H9A,H9B), O12(H12A,H12B), O11(H11A,H11B), O10(H10A,H10B), O13(H13A,H13B),
 O14(H14A,H14B)
6.b Ternary CH refined with riding coordinates:
 O8(H8)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5A(H5A), C6A(H6A), C2A(H2A), C3A(H3A), C5(H5), C6(H6),
 C10(H10), C8(H8A), C12(H12)
6.d Fitted hexagon refined as free rotating group:
 C4(C5A,C6A,C1A,C2A,C3A), C11(C10,C9,C8,C7,C12)
;
_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
Co1 Co 0.7854(2) 0.80953(16) 0.53197(5) 0.0769(11) Uani 0.867(11) 1 d D . P A 1
Co2 Co 0.45235(8) 0.66897(9) 0.26712(4) 0.0522(5) Uani 1 1 d . . . . .
P1 P 0.82550(17) 0.82492(17) 0.45221(7) 0.0539(8) Uani 1 1 d D . . . .
O1 O 0.8285(6) 0.8082(6) 0.48715(17) 0.087(3) Uani 1 1 d D . . . .
O5 O 0.2610(6) 0.5077(6) 0.3095(2) 0.086(3) Uani 1 1 d . . . . .
O6 O 0.2282(6) 0.2419(5) 0.3933(2) 0.080(2) Uani 1 1 d . . . . .
O7 O 0.2767(6) 0.3018(6) 0.4421(3) 0.090(3) Uani 1 1 d . . . . .
O8 O 0.333333 0.666667 0.2591(3) 0.056(3) Uani 1 3 d S T P . .
H8 H 0.333333 0.666667 0.234435 0.084 Uiso 1 3 calc R U P . .
O9 O 0.6546(9) 0.7793(9) 0.5183(4) 0.151(5) Uani 1 1 d . . . . .
H9A H 0.625697 0.770637 0.500018 0.227 Uiso 1 1 d R U . A .
H9B H 0.625037 0.764127 0.536618 0.227 Uiso 1 1 d R U . . .
O2 O 0.8335(4) 0.9144(4) 0.44341(18) 0.0560(17) Uani 1 1 d . . . . .
O3 O 0.9027(5) 0.8154(5) 0.4380(2) 0.066(2) Uani 1 1 d . . . . .
O4 O 0.4001(7) 0.5630(7) 0.2980(3) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.7206(8) 0.7395(8) 0.4355(3) 0.060(4) Uani 0.726(17) 1 d D U P B 1
C2 C 0.6831(10) 0.7621(10) 0.4086(4) 0.082(5) Uani 0.726(17) 1 d D U P B 1
H2 H 0.713002 0.820350 0.399767 0.098 Uiso 0.726(17) 1 calc R U P B 1
C3 C 0.6003(9) 0.6965(8) 0.3950(4) 0.088(5) Uani 0.726(17) 1 d D U P B 1
H3 H 0.575424 0.711516 0.377038 0.105 Uiso 0.726(17) 1 calc R U P B 1
C4 C 0.5552(6) 0.6098(6) 0.4079(3) 0.083(4) Uani 1 1 d DG U . . .
C5A C 0.6221(13) 0.5876(14) 0.4137(9) 0.104(8) Uani 0.274(17) 1 d DG U P B 2
H5A H 0.610471 0.529065 0.409649 0.125 Uiso 0.274(17) 1 calc R U P B 2
C6A C 0.7064(12) 0.653(2) 0.4256(11) 0.097(8) Uani 0.274(17) 1 d DG U P B 2
H6A H 0.751186 0.638062 0.429435 0.116 Uiso 0.274(17) 1 calc R U P B 2
C1A C 0.7239(13) 0.7404(18) 0.4316(8) 0.081(8) Uani 0.274(17) 1 d DG U P B 2
C2A C 0.657(2) 0.7626(11) 0.4258(10) 0.085(7) Uani 0.274(17) 1 d DG U P B 2
H2A H 0.668644 0.821080 0.429852 0.102 Uiso 0.274(17) 1 calc R U P B 2
C3A C 0.5727(15) 0.6972(10) 0.4139(9) 0.084(8) Uani 0.274(17) 1 d DG U P B 2
H3A H 0.527928 0.712084 0.410067 0.101 Uiso 0.274(17) 1 calc R U P B 2
C5 C 0.5951(10) 0.5907(11) 0.4345(4) 0.125(7) Uani 0.726(17) 1 d D U P B 1
H5 H 0.565272 0.532396 0.443317 0.150 Uiso 0.726(17) 1 calc R U P B 1
C6 C 0.6766(10) 0.6529(9) 0.4488(5) 0.103(6) Uani 0.726(17) 1 d D U P B 1
H6 H 0.701028 0.637139 0.466672 0.124 Uiso 0.726(17) 1 calc R U P B 1
C11 C 0.3292(4) 0.3952(4) 0.39553(18) 0.068(3) Uani 1 1 d G . . . .
C10 C 0.3022(4) 0.4142(4) 0.36512(18) 0.065(3) Uani 1 1 d G . . . .
H10 H 0.247415 0.372058 0.355534 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3571(4) 0.4961(5) 0.34906(17) 0.073(3) Uani 1 1 d G . . . .
C8 C 0.4390(4) 0.5590(4) 0.3634(2) 0.085(4) Uani 1 1 d G . . . .
H8A H 0.475671 0.613840 0.352644 0.102 Uiso 1 1 calc R U . . .
C7 C 0.4660(4) 0.5400(4) 0.3938(2) 0.081(4) Uani 1 1 d G . . . .
C12 C 0.4111(5) 0.4581(5) 0.40986(17) 0.082(4) Uani 1 1 d G . . . .
H12 H 0.429229 0.445395 0.430200 0.098 Uiso 1 1 calc R U . . .
C13 C 0.3333(8) 0.5251(7) 0.3173(4) 0.072(4) Uani 1 1 d . . . . .
C14 C 0.2758(8) 0.3063(9) 0.4105(4) 0.072(3) Uani 1 1 d . . . . .
Co1A Co 0.8428(19) 0.8500(19) 0.5333(3) 0.105(8) Uani 0.133(11) 1 d D U P A 2
O12 O 0.8178(15) 0.6330(11) 0.3697(6) 0.124(8) Uani 0.5 1 d . . P C 1
H12A H 0.813229 0.664502 0.385230 0.185 Uiso 0.5 1 d R U P C 1
H12B H 0.874409 0.657222 0.366240 0.185 Uiso 0.5 1 d R U P C 1
O11 O 0.5622(14) 0.834(2) 0.4795(6) 0.174(14) Uani 0.5 1 d . . P D 1
H11A H 0.563277 0.862116 0.461730 0.261 Uiso 0.5 1 d R U P D 1
H11B H 0.616888 0.846456 0.477600 0.261 Uiso 0.5 1 d R U P D 1
O10 O 1.000000 1.000000 0.500000 0.191(17) Uani 1 6 d S T P . .
H10A H 1.018280 1.012170 0.479790 0.286 Uiso 0.1667 1 d R U P . .
H10B H 0.942650 0.970760 0.498470 0.286 Uiso 0.1667 1 d R U P . .
O13 O 0.633(3) 0.384(2) 0.3555(10) 0.101(11) Uani 0.25 1 d . U P E 1
H13A H 0.653006 0.435641 0.346720 0.152 Uiso 0.25 1 d R U P E 1
H13B H 0.604116 0.380221 0.373370 0.152 Uiso 0.25 1 d R U P E 1
O14 O 0.812(3) 0.538(3) 0.4266(9) 0.108(13) Uani 0.25 1 d . . P F 1
H14A H 0.759628 0.503271 0.434587 0.162 Uiso 0.25 1 d R U P F 1
H14B H 0.848119 0.537011 0.440897 0.162 Uiso 0.25 1 d R U P F 1


_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 1.935(7) . ?
Co1 O7 1.946(8) 10_666 ?
Co1 O9 2.096(13) . ?
Co1 O2 2.323(7) 12_656 ?
Co1 O3 1.973(8) 11_566 ?
Co2 O5 2.099(8) 2_665 ?
Co2 O6 2.023(8) 17 ?
Co2 O8 2.038(3) . ?
Co2 O2 2.139(7) 16_665 ?
Co2 O3 2.146(7) 18_545 ?
Co2 O4 1.991(10) . ?
Co2 Co1A 2.747(10) 8_654 ?
P1 O1 1.426(8) . ?
P1 O2 1.506(7) . ?
P1 O3 1.516(7) . ?
P1 C1 1.779(11) . ?
P1 C1A 1.806(10) . ?
P1 Co1A 2.777(19) 12_656 ?
O1 Co1A 1.940(9) . ?
O5 C13 1.158(13) . ?
O6 C14 1.203(14) . ?
O7 C14 1.258(15) . ?
O8 H8 0.9800 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8506 . ?
O2 Co1A 1.732(18) 11_566 ?
O3 Co1A 1.782(15) 12_656 ?
O4 C13 1.254(15) . ?
C1 C2 1.398(12) . ?
C1 C6 1.385(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(12) . ?
C4 C5A 1.3900 . ?
C4 C3A 1.3900 . ?
C4 C5 1.383(13) . ?
C4 C7 1.497(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.381(13) . ?
C6 H6 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.451(13) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C9 C13 1.488(15) . ?
C8 H8A 0.9300 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 H12 0.9300 . ?
O12 H12A 0.8496 . ?
O12 H12B 0.8502 . ?
O11 H11A 0.8503 . ?
O11 H11B 0.8503 . ?
O10 H10A 0.8502 . ?
O10 H10A 0.8502 11_566 ?
O10 H10A 0.8502 10_776 ?
O10 H10A 0.8502 2_765 ?
O10 H10A 0.8502 12_656 ?
O10 H10A 0.8502 3_675 ?
O10 H10B 0.8500 . ?
O10 H10B 0.8500 3_675 ?
O10 H10B 0.8500 10_776 ?
O10 H10B 0.8500 12_656 ?
O10 H10B 0.8500 11_566 ?
O10 H10B 0.8500 2_765 ?
O13 H13A 0.8502 . ?
O13 H13B 0.8493 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8497 . ?

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 O7 120.2(4) . 10_666 ?
O1 Co1 O9 97.0(5) . . ?
O1 Co1 O2 92.6(3) . 12_656 ?
O1 Co1 O3 129.7(4) . 11_566 ?
O7 Co1 O9 84.5(5) 10_666 . ?
O7 Co1 O2 87.5(3) 10_666 12_656 ?
O7 Co1 O3 108.7(4) 10_666 11_566 ?
O9 Co1 O2 169.7(5) . 12_656 ?
O3 Co1 O9 98.4(5) 11_566 . ?
O3 Co1 O2 78.1(3) 11_566 12_656 ?
O5 Co2 O2 108.4(3) 2_665 16_665 ?
O5 Co2 O3 169.6(3) 2_665 18_545 ?
O5 Co2 Co1A 144.8(5) 2_665 8_654 ?
O6 Co2 O5 82.5(4) 17 2_665 ?
O6 Co2 O8 175.7(3) 17 . ?
O6 Co2 O2 90.4(3) 17 16_665 ?
O6 Co2 O3 90.2(3) 17 18_545 ?
O6 Co2 Co1A 84.5(7) 17 8_654 ?
O8 Co2 O5 96.8(4) . 2_665 ?
O8 Co2 O2 85.8(4) . 16_665 ?
O8 Co2 O3 91.0(3) . 18_545 ?
O8 Co2 Co1A 93.7(8) . 8_654 ?
O2 Co2 O3 78.8(3) 16_665 18_545 ?
O2 Co2 Co1A 39.1(4) 16_665 8_654 ?
O3 Co2 Co1A 40.4(4) 18_545 8_654 ?
O4 Co2 O5 88.4(4) . 2_665 ?
O4 Co2 O6 89.0(4) . 17 ?
O4 Co2 O8 95.2(4) . . ?
O4 Co2 O2 163.0(4) . 16_665 ?
O4 Co2 O3 84.2(4) . 18_545 ?
O4 Co2 Co1A 124.0(5) . 8_654 ?
O1 P1 O2 115.9(5) . . ?
O1 P1 O3 102.8(5) . . ?
O1 P1 C1 108.8(6) . . ?
O1 P1 C1A 113.6(12) . . ?
O1 P1 Co1A 71.4(4) . 12_656 ?
O2 P1 O3 112.3(4) . . ?
O2 P1 C1 106.8(5) . . ?
O2 P1 C1A 105.6(12) . . ?
O2 P1 Co1A 111.7(6) . 12_656 ?
O3 P1 C1 110.2(6) . . ?
O3 P1 C1A 106.5(13) . . ?
O3 P1 Co1A 35.7(5) . 12_656 ?
C1 P1 Co1A 136.6(8) . 12_656 ?
P1 O1 Co1 147.7(6) . . ?
P1 O1 Co1A 149.3(9) . . ?
C13 O5 Co2 129.9(9) . 3_565 ?
C14 O6 Co2 137.1(9) . 18_545 ?
C14 O7 Co1 124.9(8) . 10_666 ?
Co2 O8 Co2 117.6(2) 2_665 3_565 ?
Co2 O8 Co2 117.6(2) 3_565 . ?
Co2 O8 Co2 117.6(2) 2_665 . ?
Co2 O8 H8 99.1 2_665 . ?
Co2 O8 H8 99.1 3_565 . ?
Co2 O8 H8 99.1 . . ?
Co1 O9 H9A 136.1 . . ?
Co1 O9 H9B 104.5 . . ?
H9A O9 H9B 118.4 . . ?
Co2 O2 Co1 88.3(2) 16_665 11_566 ?
P1 O2 Co1 139.1(4) . 11_566 ?
P1 O2 Co2 132.5(4) . 16_665 ?
P1 O2 Co1A 133.9(8) . 11_566 ?
Co1A O2 Co1 18.4(10) 11_566 11_566 ?
Co1 O3 Co2 98.0(3) 12_656 17 ?
P1 O3 Co1 119.9(5) . 12_656 ?
P1 O3 Co2 134.9(4) . 17 ?
P1 O3 Co1A 114.5(9) . 12_656 ?
Co1A O3 Co2 88.2(6) 12_656 17 ?
C13 O4 Co2 136.5(10) . . ?
C2 C1 P1 118.2(10) . . ?
C6 C1 P1 121.3(10) . . ?
C6 C1 C2 120.6(12) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(13) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(13) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.5(12) . . ?
C3 C4 C7 120.8(9) . . ?
C5A C4 C3A 120.0 . . ?
C5A C4 C7 119.6(11) . . ?
C3A C4 C7 120.4(11) . . ?
C5 C4 C7 121.7(9) . . ?
C4 C5A H5A 120.0 . . ?
C4 C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C6A C1A P1 123(2) . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A P1 117(2) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4 C3A H3A 120.0 . . ?
C2A C3A C4 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.0(14) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 H6 121.2 . . ?
C5 C6 C1 117.6(14) . . ?
C5 C6 H6 121.2 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 119.6(7) . . ?
C12 C11 C14 120.2(6) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C13 124.6(6) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C13 115.4(6) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C7 C4 117.8(6) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C4 122.2(6) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
O5 C13 O4 123.3(14) . . ?
O5 C13 C9 125.0(11) . . ?
O4 C13 C9 111.3(10) . . ?
O6 C14 O7 122.5(11) . . ?
O6 C14 C11 120.3(11) . . ?
O7 C14 C11 117.0(11) . . ?
Co2 Co1A P1 75.7(3) 6_565 11_566 ?
O1 Co1A Co2 164.9(9) . 6_565 ?
O1 Co1A P1 118.9(8) . 11_566 ?
O2 Co1A Co2 51.1(3) 12_656 6_565 ?
O2 Co1A P1 118.3(9) 12_656 11_566 ?
O2 Co1A O1 114.4(9) 12_656 . ?
O2 Co1A O3 101.4(6) 12_656 11_566 ?
O3 Co1A Co2 51.3(3) 11_566 6_565 ?
O3 Co1A P1 29.8(5) 11_566 11_566 ?
O3 Co1A O1 143.7(10) 11_566 . ?
H12A O12 H12B 104.5 . . ?
H11A O11 H11B 94.2 . . ?
H10A O10 H10A 32.5 10_776 11_566 ?
H10A O10 H10A 32.5 10_776 12_656 ?
H10A O10 H10A 32.5 . 2_765 ?
H10A O10 H10A 147.5 11_566 3_675 ?
H10A O10 H10A 32.5 11_566 12_656 ?
H10A O10 H10A 180.0 . 10_776 ?
H10A O10 H10A 147.4 . 12_656 ?
H10A O10 H10A 180.0 3_675 12_656 ?
H10A O10 H10A 147.5 . 11_566 ?
H10A O10 H10A 147.5 10_776 3_675 ?
H10A O10 H10A 147.5 10_776 2_765 ?
H10A O10 H10A 180.0 2_765 11_566 ?
H10A O10 H10A 32.6 . 3_675 ?
H10A O10 H10A 147.5 2_765 12_656 ?
H10A O10 H10A 32.5 2_765 3_675 ?
H10A O10 H10B 104.5 . . ?
H10A O10 H10B 104.5 2_765 2_765 ?
H10A O10 H10B 100.2 . 11_566 ?
H10A O10 H10B 106.0 . 12_656 ?
H10A O10 H10B 74.0 3_675 2_765 ?
H10A O10 H10B 104.5 10_776 10_776 ?
H10A O10 H10B 75.5 2_765 11_566 ?
H10A O10 H10B 79.8 2_765 3_675 ?
H10A O10 H10B 75.5 11_566 2_765 ?
H10A O10 H10B 106.0 2_765 10_776 ?
H10A O10 H10B 106.0 12_656 2_765 ?
H10A O10 H10B 75.5 3_675 12_656 ?
H10A O10 H10B 79.8 10_776 11_566 ?
H10A O10 H10B 74.0 11_566 10_776 ?
H10A O10 H10B 74.0 12_656 11_566 ?
H10A O10 H10B 74.0 . 3_675 ?
H10A O10 H10B 106.0 10_776 3_675 ?
H10A O10 H10B 100.2 3_675 10_776 ?
H10A O10 H10B 100.2 11_566 3_675 ?
H10A O10 H10B 104.5 3_675 3_675 ?
H10A O10 H10B 75.5 12_656 3_675 ?
H10A O10 H10B 79.8 12_656 10_776 ?
H10A O10 H10B 74.0 10_776 12_656 ?
H10A O10 H10B 100.2 2_765 12_656 ?
H10A O10 H10B 79.8 11_566 12_656 ?
H10A O10 H10B 79.8 . 2_765 ?
H10A O10 H10B 104.5 12_656 12_656 ?
H10A O10 H10B 104.5 11_566 11_566 ?
H10A O10 H10B 106.0 3_675 11_566 ?
H10A O10 H10B 100.2 10_776 2_765 ?
H10A O10 H10B 75.5 . 10_776 ?
H10B O10 H10A 75.5 . 10_776 ?
H10B O10 H10A 79.8 . 3_675 ?
H10B O10 H10A 106.0 . 11_566 ?
H10B O10 H10A 100.2 . 12_656 ?
H10B O10 H10A 74.0 . 2_765 ?
H10B O10 H10B 60.5 2_765 12_656 ?
H10B O10 H10B 60.5 . 12_656 ?
H10B O10 H10B 60.5 11_566 3_675 ?
H10B O10 H10B 60.5 10_776 3_675 ?
H10B O10 H10B 119.5 2_765 3_675 ?
H10B O10 H10B 119.5 10_776 11_566 ?
H10B O10 H10B 180.0 . 10_776 ?
H10B O10 H10B 119.5 10_776 12_656 ?
H10B O10 H10B 180.0 3_675 12_656 ?
H10B O10 H10B 119.5 11_566 12_656 ?
H10B O10 H10B 60.5 . 11_566 ?
H10B O10 H10B 119.5 . 2_765 ?
H10B O10 H10B 60.5 10_776 2_765 ?
H10B O10 H10B 119.5 . 3_675 ?
H10B O10 H10B 180.0 2_765 11_566 ?
H13A O13 H13B 109.5 . . ?
H14A O14 H14B 104.5 . . ?

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 O7 C14 O6 7.8(19) 10_666 . . . ?
Co1 O7 C14 C11 -177.6(7) 10_666 . . . ?
Co2 O5 C13 O4 -11(2) 3_565 . . . ?
Co2 O5 C13 C9 176.8(8) 3_565 . . . ?
Co2 O6 C14 O7 18(2) 18_545 . . . ?
Co2 O6 C14 C11 -156.5(9) 18_545 . . . ?
Co2 O4 C13 O5 47(2) . . . . ?
Co2 O4 C13 C9 -140.0(11) . . . . ?
P1 C1 C2 C3 -179.7(10) . . . . ?
P1 C1 C6 C5 179.6(10) . . . . ?
P1 C1A C2A C3A -172(2) . . . . ?
O1 P1 O2 Co1 -23.2(8) . . . 11_566 ?
O1 P1 O2 Co2 153.8(6) . . . 16_665 ?
O1 P1 O2 Co1A 2.7(15) . . . 11_566 ?
O1 P1 O3 Co1 0.4(6) . . . 12_656 ?
O1 P1 O3 Co2 -142.5(7) . . . 17 ?
O1 P1 O3 Co1A -28.6(11) . . . 12_656 ?
O1 P1 C1 C2 149.5(10) . . . . ?
O1 P1 C1 C6 -30.3(11) . . . . ?
O1 P1 C1A C6A -71(2) . . . . ?
O1 P1 C1A C2A 101(2) . . . . ?
O2 P1 O1 Co1 47.7(13) . . . . ?
O2 P1 O1 Co1A -3(2) . . . . ?
O2 P1 O3 Co1 125.6(5) . . . 12_656 ?
O2 P1 O3 Co2 -17.3(8) . . . 17 ?
O2 P1 O3 Co1A 96.7(10) . . . 12_656 ?
O2 P1 C1 C2 23.7(11) . . . . ?
O2 P1 C1 C6 -156.1(10) . . . . ?
O2 P1 C1A C6A 161.1(19) . . . . ?
O2 P1 C1A C2A -27(2) . . . . ?
O3 P1 O1 Co1 170.5(10) . . . . ?
O3 P1 O1 Co1A 119.6(19) . . . . ?
O3 P1 O2 Co1 -140.9(6) . . . 11_566 ?
O3 P1 O2 Co2 36.1(7) . . . 16_665 ?
O3 P1 O2 Co1A -115.1(15) . . . 11_566 ?
O3 P1 C1 C2 -98.5(10) . . . . ?
O3 P1 C1 C6 81.8(10) . . . . ?
O3 P1 C1A C6A 42(2) . . . . ?
O3 P1 C1A C2A -146.7(18) . . . . ?
C1 P1 O1 Co1 -72.6(12) . . . . ?
C1 P1 O2 Co1 98.2(7) . . . 11_566 ?
C1 P1 O2 Co2 -84.8(7) . . . 16_665 ?
C1 P1 O3 Co1 -115.5(6) . . . 12_656 ?
C1 P1 O3 Co2 101.6(7) . . . 17 ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 C7 178.9(11) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C3 C4 C7 C8 12.9(14) . . . . ?
C3 C4 C7 C12 -167.8(10) . . . . ?
C4 C5A C6A C1A 0.0 . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C4 C7 C12 C11 -179.3(10) . . . . ?
C5A C4 C3A C2A 0.0 . . . . ?
C5A C4 C7 C8 -120.6(18) . . . . ?
C5A C4 C7 C12 59(2) . . . . ?
C5A C6A C1A P1 171(2) . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1A P1 O1 Co1A -126(2) . . . . ?
C1A P1 O2 Co2 -79.6(13) . . . 16_665 ?
C1A P1 O2 Co1A 129.3(18) . . . 11_566 ?
C1A P1 O3 Co2 97.8(13) . . . 17 ?
C1A P1 O3 Co1A -148.2(15) . . . 12_656 ?
C1A C2A C3A C4 0.0 . . . . ?
C3A C4 C5A C6A 0.0 . . . . ?
C3A C4 C7 C8 56.9(19) . . . . ?
C3A C4 C7 C12 -123.8(18) . . . . ?
C5 C4 C7 C8 -168.1(10) . . . . ?
C5 C4 C7 C12 11.2(15) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C9 C13 -177.4(10) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C10 C11 C14 O6 24.2(16) . . . . ?
C10 C11 C14 O7 -150.5(9) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C13 O5 34.2(18) . . . . ?
C10 C9 C13 O4 -138.7(9) . . . . ?
C9 C8 C7 C4 179.3(10) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C9 C13 O5 -143.3(12) . . . . ?
C8 C9 C13 O4 43.9(13) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 C4 C5A C6A 177.5(12) . . . . ?
C7 C4 C3A C2A -177.5(13) . . . . ?
C7 C4 C5 C6 -178.9(12) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C14 O6 -150.0(10) . . . . ?
C12 C11 C14 O7 35.3(15) . . . . ?
C13 C9 C8 C7 177.6(9) . . . . ?
C14 C11 C10 C9 -174.2(10) . . . . ?
C14 C11 C12 C7 174.2(10) . . . . ?
Co1A P1 O1 Co1A 102(2) 12_656 . . . ?
Co1A P1 O2 Co2 74.7(7) 12_656 . . 16_665 ?
Co1A P1 O2 Co1A -76.5(17) 12_656 . . 11_566 ?
Co1A P1 O3 Co2 -114.0(12) 12_656 . . 17 ?
Co1A P1 C1A C6A 16(3) 12_656 . . . ?
Co1A P1 C1A C2A -172.4(17) 12_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT601_mo_50104b_0m_a      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        481 Ang**3
RESPONSE: This is expected in this porous MOF.
;
_vrf_PLAT973_mo_50104b_0m_a      
;
PROBLEM: Check Calcd Positive Resid. Density on       Co2       2.03 eA-3  
RESPONSE: It is common for residual density to remain near heavy
atoms, due to fourier termination ripples.
;
# end Validation Reply Form
####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_5013b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2294740'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H42 Co12 O42 P6, 0.833(H6 O3)'
_chemical_formula_sum            'C84 H47 Co12 O44.50 P6'
_chemical_formula_weight         2661.19
_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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.417(3)
_cell_length_b                   17.417(3)
_cell_length_c                   37.879(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9951(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.306
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8180.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3963
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5052
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3685
_reflns_number_total             5052
_reflns_special_details          
;
 _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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.278
_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)+(0.0876P)²+123.5752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 H9A-O9 = H9A-H9B
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
4. Others
 Fixed Sof: O8(0.16667) H8A(0.16667) H8B(0.16667) O9(0.25) H9A(0.25) H9B(0.25)
5.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12)
;
_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
P1 P 0.34093(8) 0.49763(8) 0.61471(3) 0.0209(3) Uani 1 1 d . . . . .
O1 O 0.3445(3) 0.4869(3) 0.65380(10) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.3520(4) 0.4114(4) 0.59393(14) 0.0272(11) Uani 1 1 d . . . . .
Co2 Co 0.53909(5) 0.33836(5) 0.44251(2) 0.0225(2) Uani 1 1 d . . . . .
O2 O 0.2539(2) 0.4907(3) 0.60333(10) 0.0271(8) Uani 1 1 d . . . . .
C2 C 0.2810(5) 0.3255(5) 0.5934(3) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.225449 0.313337 0.601251 0.083 Uiso 1 1 calc R U . . .
O3 O 0.4215(2) 0.5864(2) 0.60256(9) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.2939(5) 0.2566(5) 0.5807(3) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.246897 0.198583 0.581053 0.081 Uiso 1 1 calc R U . . .
O4 O 0.5588(3) 0.2482(3) 0.46581(10) 0.0304(8) Uani 1 1 d . . . . .
C4 C 0.3739(4) 0.2734(4) 0.56786(16) 0.0341(13) Uani 1 1 d . . . . .
O5 O 0.5714(3) 0.1351(3) 0.48183(10) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.4430(5) 0.3613(4) 0.5666(2) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.497397 0.374485 0.557020 0.066 Uiso 1 1 calc R U . . .
O6 O 0.3375(3) -0.0370(3) 0.60945(11) 0.0344(9) Uani 1 1 d . . . . .
C6 C 0.4309(5) 0.4288(4) 0.5796(2) 0.0488(18) Uani 1 1 d . . . . .
H6 H 0.477405 0.487061 0.578450 0.059 Uiso 1 1 calc R U . . .
O7 O 0.3152(3) -0.0987(3) 0.55603(10) 0.0319(9) Uani 1 1 d . . . . .
C7 C 0.3898(4) 0.2014(4) 0.55440(17) 0.0340(12) Uani 1 1 d . . . . .
O8 O 0.666667 0.333333 0.5693(8) 0.102(9) Uani 0.5 3 d S T P A 1
H8A H 0.722980 0.356010 0.575760 0.122 Uiso 0.1667 1 d R U P A 1
H8B H 0.646540 0.290210 0.584280 0.122 Uiso 0.1667 1 d R U P A 1
C8 C 0.3557(4) 0.1198(4) 0.57148(15) 0.0331(12) Uani 1 1 d . . . . .
H8 H 0.321776 0.108697 0.591804 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3723(4) 0.0550(4) 0.55826(15) 0.0297(11) Uani 1 1 d . . . . .
C10 C 0.4278(4) 0.0734(3) 0.52888(14) 0.0262(10) Uani 1 1 d . . . . .
H10 H 0.439490 0.030388 0.520121 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4652(4) 0.1559(4) 0.51299(13) 0.0264(10) Uani 1 1 d . . . . .
C12 C 0.4446(4) 0.2189(4) 0.52504(15) 0.0311(12) Uani 1 1 d . . . . .
H12 H 0.467602 0.273060 0.513470 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5338(4) 0.1803(3) 0.48510(13) 0.0258(10) Uani 1 1 d . . . . .
C14 C 0.3380(4) -0.0338(4) 0.57593(15) 0.0290(11) Uani 1 1 d . . . . .
Co1 Co 0.34376(5) 0.48115(5) 0.70355(2) 0.0249(2) Uani 1 1 d . . . . .
O9 O 0.516(2) 0.406(3) 0.6718(9) 0.107(10) Uani 0.25 1 d D U P B 2
H9A H 0.560089 0.405415 0.683444 0.128 Uiso 0.25 1 d DR U P B 2
H9B H 0.488399 0.347295 0.673934 0.128 Uiso 0.25 1 d DR U P B 2


_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
P1 O1 1.498(4) . ?
P1 C1 1.789(5) . ?
P1 O2 1.521(4) . ?
P1 O3 1.550(4) . ?
O1 Co1 1.887(4) . ?
C1 C2 1.386(9) . ?
C1 C6 1.364(8) . ?
Co2 O2 2.316(4) 11_556 ?
Co2 O3 2.050(3) 10_666 ?
Co2 O4 1.974(4) . ?
Co2 O5 2.049(4) 3_665 ?
Co2 O7 2.011(4) 12_556 ?
Co2 Co1 2.9443(10) 9_554 ?
O2 Co1 1.974(4) 14_456 ?
C2 H2 0.9300 . ?
C2 C3 1.412(10) . ?
O3 Co1 2.029(3) 15_556 ?
C3 H3 0.9300 . ?
C3 C4 1.361(9) . ?
O4 C13 1.269(6) . ?
C4 C5 1.397(9) . ?
C4 C7 1.501(8) . ?
O5 C13 1.258(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(9) . ?
O6 C14 1.271(7) . ?
O6 Co1 1.974(4) 13_556 ?
C6 H6 0.9300 . ?
O7 C14 1.246(7) . ?
C7 C8 1.396(8) . ?
C7 C12 1.397(8) . ?
O8 H8A 0.8888 3_665 ?
O8 H8A 0.8889 2_655 ?
O8 H8A 0.8888 . ?
O8 H8B 0.8628 . ?
O8 H8B 0.8627 2_655 ?
O8 H8B 0.8627 3_665 ?
C8 H8 0.9300 . ?
C8 C9 1.390(8) . ?
C9 C10 1.402(8) . ?
C9 C14 1.508(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(7) . ?
C11 C12 1.389(8) . ?
C11 C13 1.489(7) . ?
C12 H12 0.9300 . ?
O9 H9A 0.8909 . ?
O9 H9B 0.8834 . ?

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 P1 C1 107.6(2) . . ?
O1 P1 O2 111.9(2) . . ?
O1 P1 O3 110.2(2) . . ?
O2 P1 C1 109.3(2) . . ?
O2 P1 O3 111.3(2) . . ?
O3 P1 C1 106.4(2) . . ?
P1 O1 Co1 174.0(3) . . ?
C2 C1 P1 120.1(5) . . ?
C6 C1 P1 120.6(5) . . ?
C6 C1 C2 119.3(6) . . ?
O2 Co2 Co1 42.00(9) 11_556 9_554 ?
O3 Co2 O2 75.02(13) 10_666 11_556 ?
O3 Co2 Co1 43.52(10) 10_666 9_554 ?
O4 Co2 O2 82.50(15) . 11_556 ?
O4 Co2 O3 138.10(16) . 10_666 ?
O4 Co2 O5 103.42(16) . 3_665 ?
O4 Co2 O7 115.49(17) . 12_556 ?
O4 Co2 Co1 124.48(12) . 9_554 ?
O5 Co2 O2 170.92(15) 3_665 11_556 ?
O5 Co2 O3 103.92(15) 3_665 10_666 ?
O5 Co2 Co1 131.76(12) 3_665 9_554 ?
O7 Co2 O2 85.62(15) 12_556 11_556 ?
O7 Co2 O3 97.73(15) 12_556 10_666 ?
O7 Co2 O5 85.60(16) 12_556 3_665 ?
O7 Co2 Co1 70.05(11) 12_556 9_554 ?
P1 O2 Co2 138.4(2) . 12_556 ?
P1 O2 Co1 132.7(2) . 14_456 ?
Co1 O2 Co2 86.29(14) 14_456 12_556 ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
P1 O3 Co2 137.1(2) . 10_666 ?
P1 O3 Co1 130.5(2) . 15_556 ?
Co1 O3 Co2 92.39(14) 15_556 10_666 ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C13 O4 Co2 152.2(4) . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 C7 122.5(6) . . ?
C5 C4 C7 119.1(5) . . ?
C13 O5 Co2 102.5(3) . 2_655 ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C14 O6 Co1 115.3(3) . 13_556 ?
C1 C6 C5 121.1(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C14 O7 Co2 132.1(4) . 11_556 ?
C8 C7 C4 122.1(5) . . ?
C8 C7 C12 119.1(5) . . ?
C12 C7 C4 118.7(5) . . ?
H8A O8 H8A 112.8 . 2_655 ?
H8A O8 H8A 112.8 2_655 3_665 ?
H8A O8 H8A 112.8 . 3_665 ?
H8A O8 H8B 94.9 . . ?
H8A O8 H8B 105.8 3_665 2_655 ?
H8A O8 H8B 26.2 2_655 3_665 ?
H8A O8 H8B 94.9 3_665 3_665 ?
H8A O8 H8B 94.9 2_655 2_655 ?
H8A O8 H8B 26.2 . 2_655 ?
H8A O8 H8B 105.8 . 3_665 ?
H8B O8 H8A 26.2 . 3_665 ?
H8B O8 H8A 105.8 . 2_655 ?
H8B O8 H8B 81.6 2_655 3_665 ?
H8B O8 H8B 81.6 . 3_665 ?
H8B O8 H8B 81.6 . 2_655 ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 C14 122.4(5) . . ?
C10 C9 C14 117.4(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 C13 119.8(5) . . ?
C12 C11 C13 119.7(5) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
O4 C13 C11 121.8(5) . . ?
O5 C13 O4 119.0(5) . . ?
O5 C13 C11 119.2(5) . . ?
O6 C14 C9 118.6(5) . . ?
O7 C14 O6 125.0(5) . . ?
O7 C14 C9 116.4(5) . . ?
O1 Co1 Co2 155.71(14) . 5 ?
O1 Co1 O2 118.37(17) . 15_556 ?
O1 Co1 O3 119.00(17) . 14_456 ?
O1 Co1 O6 115.86(18) . 13_556 ?
O2 Co1 Co2 51.71(11) 15_556 5 ?
O2 Co1 O3 83.52(15) 15_556 14_456 ?
O3 Co1 Co2 44.09(10) 14_456 5 ?
O6 Co1 Co2 87.48(12) 13_556 5 ?
O6 Co1 O2 112.55(17) 13_556 15_556 ?
O6 Co1 O3 102.52(16) 13_556 14_456 ?
H9A O9 H9B 85.5 . . ?

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
P1 C1 C2 C3 -172.5(8) . . . . ?
P1 C1 C6 C5 173.4(7) . . . . ?
O1 P1 C1 C2 76.0(7) . . . . ?
O1 P1 C1 C6 -101.8(6) . . . . ?
O1 P1 O2 Co2 154.7(3) . . . 12_556 ?
O1 P1 O2 Co1 -0.1(4) . . . 14_456 ?
O1 P1 O3 Co2 -169.6(3) . . . 10_666 ?
O1 P1 O3 Co1 6.6(4) . . . 15_556 ?
C1 P1 O2 Co2 -86.3(4) . . . 12_556 ?
C1 P1 O2 Co1 119.0(3) . . . 14_456 ?
C1 P1 O3 Co2 74.0(4) . . . 10_666 ?
C1 P1 O3 Co1 -109.8(3) . . . 15_556 ?
C1 C2 C3 C4 -2.3(16) . . . . ?
Co2 O4 C13 O5 157.5(6) . . . . ?
Co2 O4 C13 C11 -26.4(11) . . . . ?
Co2 O5 C13 O4 -0.8(6) 2_655 . . . ?
Co2 O5 C13 C11 -177.0(4) 2_655 . . . ?
Co2 O7 C14 O6 -42.2(8) 11_556 . . . ?
Co2 O7 C14 C9 135.0(4) 11_556 . . . ?
O2 P1 C1 C2 -45.7(7) . . . . ?
O2 P1 C1 C6 136.5(6) . . . . ?
O2 P1 O3 Co2 -44.9(4) . . . 10_666 ?
O2 P1 O3 Co1 131.3(3) . . . 15_556 ?
C2 C1 C6 C5 -4.4(12) . . . . ?
C2 C3 C4 C5 -1.7(14) . . . . ?
C2 C3 C4 C7 179.6(9) . . . . ?
O3 P1 C1 C2 -166.0(6) . . . . ?
O3 P1 C1 C6 16.2(6) . . . . ?
O3 P1 O2 Co2 31.0(4) . . . 12_556 ?
O3 P1 O2 Co1 -123.8(3) . . . 14_456 ?
C3 C4 C5 C6 2.8(13) . . . . ?
C3 C4 C7 C8 -41.2(11) . . . . ?
C3 C4 C7 C12 142.5(8) . . . . ?
C4 C5 C6 C1 0.3(13) . . . . ?
C4 C7 C8 C9 -179.7(6) . . . . ?
C4 C7 C12 C11 176.3(6) . . . . ?
C5 C4 C7 C8 140.1(7) . . . . ?
C5 C4 C7 C12 -36.1(10) . . . . ?
C6 C1 C2 C3 5.4(14) . . . . ?
C7 C4 C5 C6 -178.5(7) . . . . ?
C7 C8 C9 C10 3.9(9) . . . . ?
C7 C8 C9 C14 179.3(6) . . . . ?
C8 C7 C12 C11 -0.1(9) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C8 C9 C14 O6 -38.3(8) . . . . ?
C8 C9 C14 O7 144.3(6) . . . . ?
C9 C10 C11 C12 -2.9(8) . . . . ?
C9 C10 C11 C13 171.5(5) . . . . ?
C10 C9 C14 O6 137.2(6) . . . . ?
C10 C9 C14 O7 -40.2(8) . . . . ?
C10 C11 C12 C7 3.3(9) . . . . ?
C10 C11 C13 O4 167.9(5) . . . . ?
C10 C11 C13 O5 -16.0(8) . . . . ?
C12 C7 C8 C9 -3.5(10) . . . . ?
C12 C11 C13 O4 -17.7(8) . . . . ?
C12 C11 C13 O5 158.4(5) . . . . ?
C13 C11 C12 C7 -171.1(5) . . . . ?
C14 C9 C10 C11 -176.3(5) . . . . ?
Co1 O6 C14 O7 13.0(7) 13_556 . . . ?
Co1 O6 C14 C9 -164.1(4) 13_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT602_mo_5013b_0m_a       
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE:This is expected in the porous MOF.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_40720c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2294664'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H214 Co24 N12 O107 P12'
_chemical_formula_weight         6403.88

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   17.1911(10)
_cell_length_b                   17.1911(10)
_cell_length_c                   27.1386(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6945.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.46

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             3242
_exptl_transmission_factor_min   0.7046
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49599
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5336
_reflns_number_gt                4511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+29.1292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5336
_refine_ls_number_parameters     376
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66912(3) 0.45326(3) 0.59938(2) 0.01139(13) Uani 1 1 d . . . . .
Co2 Co 0.55681(4) 0.69970(4) 0.19965(2) 0.02230(15) Uani 1 1 d . U . . .
P1 P 0.50169(5) 0.65731(6) 0.32039(3) 0.01210(18) Uani 1 1 d . U . . .
O1 O 0.50994(18) 0.66199(18) 0.26498(9) 0.0230(5) Uani 1 1 d . U . . .
O2 O 0.41095(16) 0.58064(16) 0.33684(8) 0.0153(5) Uani 1 1 d . U . . .
O3 O 0.51748(16) 0.74776(16) 0.34077(9) 0.0165(5) Uani 1 1 d . U . . .
O4 O 0.77492(17) 0.50934(17) 0.55254(9) 0.0208(5) Uani 1 1 d . U . . .
O5 O 0.82553(17) 0.41524(17) 0.53405(9) 0.0196(5) Uani 1 1 d . U . . .
O6 O 1.02708(19) 0.6390(2) 0.33585(10) 0.0325(7) Uani 1 1 d . U . . .
O7 O 1.08984(16) 0.65527(17) 0.40984(9) 0.0194(5) Uani 1 1 d . U . . .
O8 O 0.666667 0.333333 0.60605(18) 0.0199(9) Uani 1 3 d S T P . .
H8 H 0.666667 0.333333 0.642164 0.030 Uiso 1 3 calc R U P . .
O10 O 0.333333 0.666667 0.250000 0.083(4) Uani 1 6 d S T P . .
H10A H 0.283690 0.665380 0.245900 0.125 Uiso 0.0833 1 d R U P . .
O12 O 1.003(2) 1.140(2) 0.1171(11) 0.077(8) Uani 0.1667 1 d . U P A 1
H12A H 1.012166 1.163072 0.145665 0.116 Uiso 0.0833 1 d R U P A 1
H12B H 0.981056 1.083291 0.119795 0.116 Uiso 0.0833 1 d R U P A 1
C7 C 0.7857(3) 0.5812(3) 0.40659(14) 0.0267(8) Uani 1 1 d . U . . .
C8 C 0.7702(3) 0.5372(3) 0.45183(15) 0.0276(8) Uani 1 1 d . U . . .
H8A H 0.715702 0.518216 0.467749 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8340(2) 0.5211(3) 0.47387(13) 0.0199(7) Uani 1 1 d . U . . .
C10 C 0.9165(2) 0.5503(2) 0.45111(12) 0.0177(7) Uani 1 1 d . U . . .
H10 H 0.959598 0.540244 0.465746 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9339(2) 0.5951(3) 0.40601(13) 0.0192(7) Uani 1 1 d . U . . .
C12 C 0.8687(2) 0.6089(3) 0.38398(14) 0.0234(7) Uani 1 1 d . U . . .
H12 H 0.880560 0.637351 0.353496 0.028 Uiso 1 1 calc R U . . .
C13 C 1.0242(2) 0.6323(3) 0.38229(13) 0.0192(7) Uani 1 1 d . U . . .
C14 C 0.8100(2) 0.4770(2) 0.52402(12) 0.0164(6) Uani 1 1 d . U . . .
O9 O 0.6853(2) 0.8002(2) 0.21659(12) 0.0385(7) Uani 1 1 d D U . . .
C15 C 0.7229(5) 0.8614(3) 0.250000 0.060(2) Uani 1 2 d S TU P B 1
C16 C 0.8240(8) 0.9120(4) 0.250000 0.135(6) Uani 1 2 d S TU P B 1
H16A H 0.845521 0.955757 0.275988 0.203 Uiso 0.5 1 calc R U P B 1
H16B H 0.845521 0.870732 0.255107 0.203 Uiso 0.5 1 calc R U P B 1
H16C H 0.845521 0.941792 0.218904 0.203 Uiso 0.5 1 calc R U P B 1
O11A O 0.7813(13) 0.8328(15) 0.1374(7) 0.073(4) Uani 0.25 1 d D U P B 2
C15A C 0.7625(15) 0.816(2) 0.1888(7) 0.076(5) Uani 0.25 1 d D U P B 2
C16A C 0.834(2) 0.806(3) 0.2156(15) 0.120(12) Uani 0.25 1 d D U P B 2
H16D H 0.881919 0.818255 0.193407 0.180 Uiso 0.25 1 calc R U P B 2
H16E H 0.856163 0.847170 0.242766 0.180 Uiso 0.25 1 calc R U P B 2
H16F H 0.808045 0.745531 0.227767 0.180 Uiso 0.25 1 calc R U P B 2
C1 C 0.58703(18) 0.6354(2) 0.34526(11) 0.0225(6) Uani 1 1 d DG U . . .
C2 C 0.6630(3) 0.6547(5) 0.31789(14) 0.0285(11) Uani 0.593(14) 1 d DG U P C 1
H2 H 0.670860 0.679785 0.286640 0.034 Uiso 0.593(14) 1 calc R U P C 1
C3 C 0.7271(3) 0.6366(5) 0.33724(16) 0.0298(11) Uani 0.593(14) 1 d DG U P C 1
H3 H 0.777870 0.649476 0.318937 0.036 Uiso 0.593(14) 1 calc R U P C 1
C4 C 0.71526(18) 0.5991(2) 0.38396(11) 0.0265(7) Uani 1 1 d DG U . C .
C5 C 0.6393(3) 0.5798(5) 0.41132(13) 0.0203(10) Uani 0.593(14) 1 d DG U P C 1
H5 H 0.631435 0.554761 0.442570 0.024 Uiso 0.593(14) 1 calc R U P C 1
C6 C 0.5752(3) 0.5980(5) 0.39197(14) 0.0185(10) Uani 0.593(14) 1 d DG U P C 1
H6 H 0.524425 0.585069 0.410275 0.022 Uiso 0.593(14) 1 calc R U P C 1
C2A C 0.6764(5) 0.6823(7) 0.3290(4) 0.0286(13) Uani 0.407(14) 1 d D U P C 2
H2A H 0.692026 0.725021 0.304281 0.034 Uiso 0.407(14) 1 calc R U P C 2
C3A C 0.7424(6) 0.6674(7) 0.3485(4) 0.0277(12) Uani 0.407(14) 1 d D U P C 2
H3A H 0.801942 0.701101 0.338518 0.033 Uiso 0.407(14) 1 calc R U P C 2
C5A C 0.6304(5) 0.5570(7) 0.4030(4) 0.0223(12) Uani 0.407(14) 1 d D U P C 2
H5A H 0.615282 0.516765 0.429059 0.027 Uiso 0.407(14) 1 calc R U P C 2
C6A C 0.5673(6) 0.5752(7) 0.3831(3) 0.0223(12) Uani 0.407(14) 1 d D U P C 2
H6A H 0.509228 0.545514 0.395666 0.027 Uiso 0.407(14) 1 calc R U P C 2
N1 N 0.6986(6) 0.8404(7) 0.0479(4) 0.063(2) Uani 0.5 1 d D U P D 1
H1A H 0.701588 0.885003 0.029860 0.075 Uiso 0.5 1 calc R U P D 1
H1B H 0.640153 0.802784 0.052231 0.075 Uiso 0.5 1 calc R U P D 1
C18 C 0.7263(9) 0.8821(10) 0.0965(4) 0.072(3) Uani 0.5 1 d D U P D 1
H18A H 0.689328 0.906894 0.105974 0.108 Uiso 0.5 1 calc R U P D 1
H18B H 0.719675 0.837681 0.120195 0.108 Uiso 0.5 1 calc R U P D 1
H18C H 0.787964 0.929073 0.095329 0.108 Uiso 0.5 1 calc R U P D 1
C17 C 0.7231(9) 0.7911(10) 0.0113(5) 0.077(4) Uani 0.5 1 d D U P D 1
H17A H 0.684443 0.775833 -0.016880 0.116 Uiso 0.5 1 calc R U P D 1
H17B H 0.784360 0.828666 0.001259 0.116 Uiso 0.5 1 calc R U P D 1
H17C H 0.716071 0.737274 0.026125 0.116 Uiso 0.5 1 calc R U P D 1
N1A N 0.7734(15) 0.8107(18) 0.0357(8) 0.081(4) Uani 0.25 1 d D U P D -1
H1AA H 0.721191 0.759414 0.034703 0.097 Uiso 0.25 1 calc R U P D -1
H1AB H 0.773626 0.845317 0.011282 0.097 Uiso 0.25 1 calc R U P D -1
C17A C 0.8472(17) 0.7911(19) 0.0277(10) 0.072(7) Uani 0.25 1 d D U P D -1
H17D H 0.839113 0.761853 -0.003534 0.108 Uiso 0.25 1 calc R U P D -1
H17E H 0.903694 0.846263 0.027956 0.108 Uiso 0.25 1 calc R U P D -1
H17F H 0.846508 0.752577 0.053500 0.108 Uiso 0.25 1 calc R U P D -1
C18A C 0.7800(18) 0.8565(19) 0.0836(10) 0.076(4) Uani 0.25 1 d D U P D -1
H18D H 0.730585 0.867242 0.086599 0.114 Uiso 0.25 1 calc R U P D -1
H18E H 0.778323 0.818924 0.110265 0.114 Uiso 0.25 1 calc R U P D -1
H18F H 0.835509 0.912610 0.084722 0.114 Uiso 0.25 1 calc R U P D -1
N2 N 0.5956(13) 0.4044(13) 0.250000 0.144(10) Uani 0.234(17) 2 d DS TU P E 1
H2B H 0.642565 0.416917 0.269060 0.173 Uiso 0.117(8) 1 calc R U P E 1
H2C H 0.583080 0.357435 0.230939 0.173 Uiso 0.117(8) 1 calc R U P E 1
N2A N 0.5306(13) 0.4694(13) 0.250000 0.144(10) Uani 0.266(17) 2 d DS TU P E 2
H2AA H 0.543200 0.516336 0.269076 0.173 Uiso 0.133(8) 1 calc R U P E 2
H2AB H 0.483666 0.456799 0.230922 0.173 Uiso 0.133(8) 1 calc R U P E 2
C22 C 0.5168(18) 0.3899(19) 0.2792(9) 0.150(9) Uani 0.5 1 d D U P . .
H22A H 0.498618 0.339410 0.300709 0.225 Uiso 0.5 1 calc R U P E 1
H22B H 0.532313 0.442582 0.298474 0.225 Uiso 0.5 1 calc R U P E 1
H22C H 0.468205 0.378478 0.257390 0.225 Uiso 0.5 1 calc R U P E 1


_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 O4 2.025(3) . ?
Co1 O8 2.0489(6) . ?
Co1 O7 2.073(2) 8_566 ?
Co1 O2 2.104(2) 7_666 ?
Co1 O5 2.173(2) 2_655 ?
Co1 O3 2.222(2) 9_656 ?
Co2 O1 1.921(2) . ?
Co2 O6 1.976(3) 5_655 ?
Co2 O3 1.981(2) 6_565 ?
Co2 O9 2.064(3) . ?
Co2 O2 2.385(2) 4_665 ?
P1 O1 1.509(3) . ?
P1 O2 1.521(2) . ?
P1 O3 1.541(2) . ?
P1 C1 1.817(2) . ?
O4 C14 1.267(4) . ?
O5 C14 1.248(4) . ?
O6 C13 1.264(4) . ?
O7 C13 1.242(4) . ?
O8 H8 0.9800 . ?
O10 H10A 0.8499 . ?
O10 H10A 0.8499 2_665 ?
O10 H10A 0.8499 3_565 ?
O10 H10A 0.8499 4_665 ?
O10 H10A 0.8499 5 ?
O10 H10A 0.8499 6_565 ?
O12 H12A 0.8499 . ?
O12 H12B 0.8499 . ?
C7 C8 1.395(5) . ?
C7 C12 1.400(5) . ?
C7 C4 1.521(4) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.390(5) . ?
C9 C14 1.511(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(5) . ?
C11 C13 1.496(5) . ?
C12 H12 0.9300 . ?
O9 C15 1.291(5) . ?
O9 C15A 1.428(16) . ?
C15 C16 1.506(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 6_565 ?
C16 H16B 0.9600 6_565 ?
C16 H16C 0.9600 6_565 ?
O11A C15A 1.430(16) . ?
C15A C16A 1.508(10) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C1 C6A 1.374(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C2A 1.402(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5A 1.366(7) . ?
C4 C5 1.3900 . ?
C4 C3A 1.405(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C2A C3A 1.386(8) . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C5A C6A 1.380(8) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
N1 C18 1.462(9) . ?
N1 C17 1.496(9) . ?
N1 C18A 1.61(3) . ?
N1 N1A 1.64(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C18 C18A 1.26(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 N1A 1.00(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1A C17A 1.482(18) . ?
N1A C18A 1.493(18) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
N2 C22 1.480(10) 4_665 ?
N2 C22 1.480(10) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2A C22 1.491(10) . ?
N2A C22 1.491(10) 4_665 ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
O4 Co1 O8 95.52(11) . . ?
O4 Co1 O7 88.56(10) . 8_566 ?
O8 Co1 O7 173.01(9) . 8_566 ?
O4 Co1 O2 162.88(10) . 7_666 ?
O8 Co1 O2 88.12(13) . 7_666 ?
O7 Co1 O2 89.62(10) 8_566 7_666 ?
O4 Co1 O5 86.42(10) . 2_655 ?
O8 Co1 O5 93.19(13) . 2_655 ?
O7 Co1 O5 81.39(10) 8_566 2_655 ?
O2 Co1 O5 110.13(10) 7_666 2_655 ?
O4 Co1 O3 86.07(10) . 9_656 ?
O8 Co1 O3 93.13(12) . 9_656 ?
O7 Co1 O3 92.80(10) 8_566 9_656 ?
O2 Co1 O3 77.01(9) 7_666 9_656 ?
O5 Co1 O3 170.62(10) 2_655 9_656 ?
O1 Co2 O6 120.18(13) . 5_655 ?
O1 Co2 O3 120.22(11) . 6_565 ?
O6 Co2 O3 116.77(11) 5_655 6_565 ?
O1 Co2 O9 99.77(12) . . ?
O6 Co2 O9 87.47(14) 5_655 . ?
O3 Co2 O9 99.33(13) 6_565 . ?
O1 Co2 O2 91.89(10) . 4_665 ?
O6 Co2 O2 85.50(11) 5_655 4_665 ?
O3 Co2 O2 75.62(9) 6_565 4_665 ?
O9 Co2 O2 168.26(11) . 4_665 ?
O1 P1 O2 111.54(14) . . ?
O1 P1 O3 109.85(14) . . ?
O2 P1 O3 110.84(14) . . ?
O1 P1 C1 108.48(15) . . ?
O2 P1 C1 107.21(14) . . ?
O3 P1 C1 108.81(15) . . ?
P1 O1 Co2 161.84(19) . . ?
P1 O2 Co1 136.62(14) . 7_666 ?
P1 O2 Co2 134.50(13) . 4_665 ?
Co1 O2 Co2 88.85(9) 7_666 4_665 ?
P1 O3 Co2 124.26(14) . 6_565 ?
P1 O3 Co1 133.21(14) . 8_566 ?
Co2 O3 Co1 96.87(10) 6_565 8_566 ?
C14 O4 Co1 133.3(2) . . ?
C14 O5 Co1 127.4(2) . 3_665 ?
C13 O6 Co2 121.2(2) . 5_655 ?
C13 O7 Co1 134.1(2) . 9_656 ?
Co1 O8 Co1 119.23(4) 3_665 2_655 ?
Co1 O8 Co1 119.23(4) 3_665 . ?
Co1 O8 Co1 119.23(4) 2_655 . ?
Co1 O8 H8 95.1 3_665 . ?
Co1 O8 H8 95.1 2_655 . ?
Co1 O8 H8 95.1 . . ?
H10A O10 H10A 118.3 . 2_665 ?
H10A O10 H10A 118.3 . 3_565 ?
H10A O10 H10A 118.3 2_665 3_565 ?
H10A O10 H10A 64.2 . 4_665 ?
H10A O10 H10A 177.4 2_665 4_665 ?
H10A O10 H10A 59.2 3_565 4_665 ?
H10A O10 H10A 177.4 . 5 ?
H10A O10 H10A 59.2 2_665 5 ?
H10A O10 H10A 64.2 3_565 5 ?
H10A O10 H10A 118.3 4_665 5 ?
H10A O10 H10A 59.2 . 6_565 ?
H10A O10 H10A 64.2 2_665 6_565 ?
H10A O10 H10A 177.4 3_565 6_565 ?
H10A O10 H10A 118.3 4_665 6_565 ?
H10A O10 H10A 118.3 5 6_565 ?
H12A O12 H12B 109.5 . . ?
C8 C7 C12 117.2(3) . . ?
C8 C7 C4 120.6(3) . . ?
C12 C7 C4 122.2(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C14 123.7(3) . . ?
C8 C9 C14 116.2(3) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 C13 119.6(3) . . ?
C10 C11 C13 120.2(3) . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O7 C13 O6 125.6(3) . . ?
O7 C13 C11 117.4(3) . . ?
O6 C13 C11 116.9(3) . . ?
O5 C14 O4 126.2(3) . . ?
O5 C14 C9 120.1(3) . . ?
O4 C14 C9 113.7(3) . . ?
C15 O9 Co2 136.8(4) . . ?
C15A O9 Co2 123.1(12) . . ?
O9 C15 O9 128.7(7) . 6_565 ?
O9 C15 C16 115.7(4) . . ?
O9 C15 C16 115.7(4) 6_565 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.471(3) . 6_565 ?
H16A C16 H16A 141.1 . 6_565 ?
H16B C16 H16A 56.2 . 6_565 ?
H16C C16 H16A 56.3 . 6_565 ?
C15 C16 H16B 109.469(2) . 6_565 ?
H16A C16 H16B 56.2 . 6_565 ?
H16B C16 H16B 141.1 . 6_565 ?
H16C C16 H16B 56.3 . 6_565 ?
H16A C16 H16B 109.5 6_565 6_565 ?
C15 C16 H16C 109.470(2) . 6_565 ?
H16A C16 H16C 56.2 . 6_565 ?
H16B C16 H16C 56.3 . 6_565 ?
H16C C16 H16C 141.1 . 6_565 ?
H16A C16 H16C 109.5 6_565 6_565 ?
H16B C16 H16C 109.5 6_565 6_565 ?
O9 C15A O11A 131(2) . . ?
O9 C15A C16A 117(2) . . ?
O11A C15A C16A 112(2) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C2 C1 C6 120.0 . . ?
C6A C1 C2A 117.0(6) . . ?
C6A C1 P1 120.8(4) . . ?
C2 C1 P1 120.75(16) . . ?
C6 C1 P1 119.25(16) . . ?
C2A C1 P1 122.0(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5A C4 C3A 121.5(5) . . ?
C5A C4 C7 119.2(4) . . ?
C3 C4 C7 121.0(2) . . ?
C5 C4 C7 118.9(2) . . ?
C3A C4 C7 118.8(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C3A C2A C1 122.4(7) . . ?
C3A C2A H2A 118.8 . . ?
C1 C2A H2A 118.8 . . ?
C2A C3A C4 117.1(7) . . ?
C2A C3A H3A 121.4 . . ?
C4 C3A H3A 121.4 . . ?
C4 C5A C6A 118.9(7) . . ?
C4 C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C1 C6A C5A 122.6(7) . . ?
C1 C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
C18 N1 C17 139.7(11) . . ?
C18 N1 C18A 48.0(9) . . ?
C17 N1 C18A 91.7(10) . . ?
C18 N1 N1A 102.8(11) . . ?
C17 N1 N1A 37.1(9) . . ?
C18A N1 N1A 54.8(9) . . ?
C18 N1 H1A 102.1 . . ?
C17 N1 H1A 102.1 . . ?
C18A N1 H1A 120.9 . . ?
N1A N1 H1A 116.2 . . ?
C18 N1 H1B 102.1 . . ?
C17 N1 H1B 102.1 . . ?
C18A N1 H1B 128.0 . . ?
N1A N1 H1B 125.3 . . ?
H1A N1 H1B 104.8 . . ?
C18A C18 N1 72.1(14) . . ?
C18A C18 H18A 175.1 . . ?
N1 C18 H18A 109.5 . . ?
C18A C18 H18B 73.9 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C18A C18 H18C 65.7 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1A C17 N1 79.1(16) . . ?
N1A C17 H17A 168.4 . . ?
N1 C17 H17A 109.5 . . ?
N1A C17 H17B 59.4 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1A C17 H17C 73.7 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 N1A C17A 121(2) . . ?
C17 N1A C18A 125(2) . . ?
C17A N1A C18A 113.5(15) . . ?
C17 N1A N1 63.8(13) . . ?
C17A N1A N1 174(2) . . ?
C18A N1A N1 61.6(15) . . ?
C17 N1A H1AA 51.3 . . ?
C17A N1A H1AA 108.9 . . ?
C18A N1A H1AA 108.9 . . ?
N1 N1A H1AA 75.9 . . ?
C17 N1A H1AB 56.5 . . ?
C17A N1A H1AB 108.9 . . ?
C18A N1A H1AB 108.9 . . ?
N1 N1A H1AB 71.6 . . ?
H1AA N1A H1AB 107.7 . . ?
N1A C17A H17D 109.5 . . ?
N1A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N1A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C18 C18A N1A 123(2) . . ?
C18 C18A N1 59.9(13) . . ?
N1A C18A N1 63.6(14) . . ?
C18 C18A H18D 14.2 . . ?
N1A C18A H18D 109.5 . . ?
N1 C18A H18D 46.0 . . ?
C18 C18A H18E 104.1 . . ?
N1A C18A H18E 109.5 . . ?
N1 C18A H18E 127.3 . . ?
H18D C18A H18E 109.5 . . ?
C18 C18A H18F 100.0 . . ?
N1A C18A H18F 109.5 . . ?
N1 C18A H18F 122.2 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C22 N2 C22 99(3) 4_665 . ?
C22 N2 H2B 111.9 4_665 . ?
C22 N2 H2B 111.9 . . ?
C22 N2 H2C 111.9 4_665 . ?
C22 N2 H2C 111.9 . . ?
H2B N2 H2C 109.6 . . ?
C22 N2A C22 98(3) . 4_665 ?
C22 N2A H2AA 112.1 . . ?
C22 N2A H2AA 112.1 4_665 . ?
C22 N2A H2AB 112.1 . . ?
C22 N2A H2AB 112.1 4_665 . ?
H2AA N2A H2AB 109.8 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
O2 P1 O1 Co2 179.2(6) . . . . ?
O3 P1 O1 Co2 55.9(6) . . . . ?
C1 P1 O1 Co2 -63.0(6) . . . . ?
O1 P1 O2 Co1 -159.60(19) . . . 7_666 ?
O3 P1 O2 Co1 -36.9(2) . . . 7_666 ?
C1 P1 O2 Co1 81.8(2) . . . 7_666 ?
O1 P1 O2 Co2 22.9(2) . . . 4_665 ?
O3 P1 O2 Co2 145.62(17) . . . 4_665 ?
C1 P1 O2 Co2 -95.8(2) . . . 4_665 ?
O1 P1 O3 Co2 -6.6(2) . . . 6_565 ?
O2 P1 O3 Co2 -130.36(16) . . . 6_565 ?
C1 P1 O3 Co2 111.98(17) . . . 6_565 ?
O1 P1 O3 Co1 140.32(19) . . . 8_566 ?
O2 P1 O3 Co1 16.6(2) . . . 8_566 ?
C1 P1 O3 Co1 -101.1(2) . . . 8_566 ?
C12 C7 C8 C9 -0.2(7) . . . . ?
C4 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C7 C8 C9 C14 177.0(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C14 C9 C10 C11 -176.1(3) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C9 C10 C11 C13 176.2(3) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C13 C11 C12 C7 -175.3(4) . . . . ?
C8 C7 C12 C11 -1.2(7) . . . . ?
C4 C7 C12 C11 177.5(4) . . . . ?
Co1 O7 C13 O6 -25.4(6) 9_656 . . . ?
Co1 O7 C13 C11 155.8(3) 9_656 . . . ?
Co2 O6 C13 O7 -6.0(6) 5_655 . . . ?
Co2 O6 C13 C11 172.9(3) 5_655 . . . ?
C12 C11 C13 O7 148.5(4) . . . . ?
C10 C11 C13 O7 -28.5(5) . . . . ?
C12 C11 C13 O6 -30.4(6) . . . . ?
C10 C11 C13 O6 152.5(4) . . . . ?
Co1 O5 C14 O4 8.1(5) 3_665 . . . ?
Co1 O5 C14 C9 -172.3(2) 3_665 . . . ?
Co1 O4 C14 O5 -43.8(5) . . . . ?
Co1 O4 C14 C9 136.6(3) . . . . ?
C10 C9 C14 O5 -47.4(5) . . . . ?
C8 C9 C14 O5 136.9(4) . . . . ?
C10 C9 C14 O4 132.3(4) . . . . ?
C8 C9 C14 O4 -43.4(5) . . . . ?
Co2 O9 C15 O9 -8.0(3) . . . 6_565 ?
Co2 O9 C15 C16 171.9(2) . . . . ?
Co2 O9 C15A O11A 55(4) . . . . ?
Co2 O9 C15A C16A -118(3) . . . . ?
O1 P1 C1 C6A -137.8(6) . . . . ?
O2 P1 C1 C6A -17.2(6) . . . . ?
O3 P1 C1 C6A 102.8(6) . . . . ?
O1 P1 C1 C2 21.3(4) . . . . ?
O2 P1 C1 C2 141.9(4) . . . . ?
O3 P1 C1 C2 -98.2(4) . . . . ?
O1 P1 C1 C6 -157.9(4) . . . . ?
O2 P1 C1 C6 -37.3(4) . . . . ?
O3 P1 C1 C6 82.6(4) . . . . ?
O1 P1 C1 C2A 46.0(6) . . . . ?
O2 P1 C1 C2A 166.6(6) . . . . ?
O3 P1 C1 C2A -73.5(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -179.2(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 -178.2(4) . . . . ?
C8 C7 C4 C5A -12.7(8) . . . . ?
C12 C7 C4 C5A 168.5(7) . . . . ?
C8 C7 C4 C3 -175.0(5) . . . . ?
C12 C7 C4 C3 6.3(6) . . . . ?
C8 C7 C4 C5 6.8(7) . . . . ?
C12 C7 C4 C5 -171.9(5) . . . . ?
C8 C7 C4 C3A 158.8(6) . . . . ?
C12 C7 C4 C3A -19.9(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 178.2(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 179.2(2) . . . . ?
C6A C1 C2A C3A 2.2(3) . . . . ?
P1 C1 C2A C3A 178.6(3) . . . . ?
C1 C2A C3A C4 3.3(3) . . . . ?
C5A C4 C3A C2A -8.1(6) . . . . ?
C7 C4 C3A C2A -179.4(4) . . . . ?
C3A C4 C5A C6A 7.2(8) . . . . ?
C7 C4 C5A C6A 178.5(5) . . . . ?
C2A C1 C6A C5A -3.3(6) . . . . ?
P1 C1 C6A C5A -179.8(5) . . . . ?
C4 C5A C6A C1 -1.3(8) . . . . ?
C17 N1 C18 C18A 5(2) . . . . ?
N1A N1 C18 C18A 0(2) . . . . ?
C18 N1 C17 N1A -8(3) . . . . ?
C18A N1 C17 N1A -4(2) . . . . ?
N1 C17 N1A C17A -177(3) . . . . ?
N1 C17 N1A C18A 6(3) . . . . ?
C18 N1 N1A C17 174.6(17) . . . . ?
C18A N1 N1A C17 174(3) . . . . ?
C18 N1 N1A C18A 0.1(18) . . . . ?
C17 N1 N1A C18A -174(3) . . . . ?
N1 C18 C18A N1A 0(3) . . . . ?
C17 N1A C18A C18 -6(5) . . . . ?
C17A N1A C18A C18 177(3) . . . . ?
N1 N1A C18A C18 0(2) . . . . ?
C17 N1A C18A N1 -6(3) . . . . ?
C17A N1A C18A N1 177(2) . . . . ?
C17 N1 C18A C18 -176.8(16) . . . . ?
N1A N1 C18A C18 180(2) . . . . ?
C18 N1 C18A N1A -180(2) . . . . ?
C17 N1 C18A N1A 3.3(16) . . . . ?

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.131

# start Validation Reply Form
_vrf_PLAT220_mo_40720c_0m_a      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.2 Ratio 
RESPONSE: .This alert is generated because there are some high thermal
motions of C atoms from disorder ligand and coordinated acetate in the
structure at the room temperature.
;
_vrf_PLAT306_mo_40720c_0m_a      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check 
RESPONSE: In fact, O10 have the H-atom. In order to make the molecular 
charge balance, we reduce the occupancy of H-atom.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_21125a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2294739'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H130 Mn12 N12 O50 P6'
_chemical_formula_weight         3313.39

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.364(6)
_cell_length_b                   17.364(6)
_cell_length_c                   41.589(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10859(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1088
_cell_measurement_theta_min      2.768
_cell_measurement_theta_max      19.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             5064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22198
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_av_R_equivalents  0.2056
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4270
_reflns_number_gt                2465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1183P)²+8.2204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4270
_refine_ls_number_parameters     406
_refine_ls_number_restraints     978
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2312
_refine_ls_wR_factor_gt          0.1974
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.34786(9) 0.47882(9) 0.69990(3) 0.0268(4) Uani 1 1 d D U . . .
Mn2 Mn 0.33851(8) -0.21121(7) 0.56285(3) 0.0166(3) Uani 1 1 d . U . . .
P1 P 0.33112(14) 0.49106(13) 0.61824(5) 0.0175(5) Uani 1 1 d . U . . .
O1 O 0.3143(4) 0.4743(4) 0.65406(15) 0.0318(14) Uani 1 1 d . U . . .
O2 O 0.2467(3) 0.4801(3) 0.60244(13) 0.0199(13) Uani 1 1 d . U . . .
O3 O 0.4122(3) 0.5812(3) 0.61009(14) 0.0199(13) Uani 1 1 d . U . . .
O4 O 0.3544(4) -0.0822(4) 0.56251(15) 0.0298(14) Uani 1 1 d . U . . .
O5 O 0.3722(5) -0.0206(4) 0.61093(15) 0.0351(16) Uani 1 1 d . U . . .
O6 O 0.5751(4) 0.1675(4) 0.47989(14) 0.0295(14) Uani 1 1 d . U . . .
O7 O 0.4919(4) 0.2279(4) 0.46865(14) 0.0299(14) Uani 1 1 d . U . . .
O8 O 0.333333 -0.333333 0.5721(2) 0.016(2) Uani 1 3 d S TU P . .
H8 H 0.333333 -0.333331 0.595635 0.024 Uiso 1 3 calc R U P . .
C1 C 0.3528(5) 0.4075(5) 0.60224(17) 0.0235(16) Uani 1 1 d D U . . .
C2 C 0.3831(13) 0.4125(16) 0.5711(4) 0.024(3) Uani 0.335(18) 1 d D U P A 1
H2 H 0.390296 0.459127 0.558004 0.029 Uiso 0.335(18) 1 calc R U P A 1
C3 C 0.4030(14) 0.3506(11) 0.5587(5) 0.023(3) Uani 0.335(18) 1 d D U P A 1
H3 H 0.422814 0.355892 0.537561 0.027 Uiso 0.335(18) 1 calc R U P A 1
C4 C 0.3935(5) 0.2806(5) 0.57762(17) 0.0243(16) Uani 1 1 d D U . . .
C5 C 0.3639(13) 0.2741(15) 0.6091(4) 0.027(3) Uani 0.335(18) 1 d D U P A 1
H5 H 0.357293 0.227584 0.622035 0.033 Uiso 0.335(18) 1 calc R U P A 1
C6 C 0.3439(14) 0.3367(11) 0.6213(5) 0.026(3) Uani 0.335(18) 1 d D U P A 1
H6 H 0.324305 0.331579 0.642411 0.031 Uiso 0.335(18) 1 calc R U P A 1
C7 C 0.4136(6) 0.2131(5) 0.5634(2) 0.0247(19) Uani 1 1 d . U . . .
C8 C 0.4553(6) 0.2286(5) 0.5335(2) 0.0262(19) Uani 1 1 d . U . . .
H8A H 0.470467 0.281104 0.522642 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4752(5) 0.1669(5) 0.5193(2) 0.0215(18) Uani 1 1 d . U . . .
C10 C 0.4502(5) 0.0861(5) 0.5349(2) 0.0213(18) Uani 1 1 d . U . . .
H10 H 0.460957 0.043799 0.525554 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4087(6) 0.0708(5) 0.5649(2) 0.0233(18) Uani 1 1 d . U . . .
C12 C 0.3916(6) 0.1339(5) 0.5790(2) 0.0243(18) Uani 1 1 d . U . . .
H12 H 0.364990 0.122669 0.599176 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3773(6) -0.0165(6) 0.5814(2) 0.0255(19) Uani 1 1 d . U . . .
C14 C 0.5183(5) 0.1894(5) 0.4871(2) 0.0211(18) Uani 1 1 d . U . . .
N2 N 0.1555(19) -0.1404(18) 0.5306(6) 0.111(6) Uani 0.53 1 d D U P B 1
H2B H 0.177949 -0.176605 0.530585 0.133 Uiso 0.53 1 calc R U P B 1
H2C H 0.103942 -0.168668 0.520116 0.133 Uiso 0.1767 1 calc R U P B 1
C18 C 0.135(2) -0.133(2) 0.5632(8) 0.103(7) Uani 0.53 1 d D U P B 1
H18A H 0.094904 -0.190584 0.571701 0.155 Uiso 0.53 1 calc R U P B 1
H18B H 0.188570 -0.105288 0.575698 0.155 Uiso 0.53 1 calc R U P B 1
H18C H 0.107280 -0.096571 0.564199 0.155 Uiso 0.53 1 calc R U P B 1
C19 C 0.213(2) -0.065(2) 0.5116(8) 0.108(7) Uani 0.53 1 d D U P B 1
H19A H 0.218461 -0.084734 0.490481 0.162 Uiso 0.53 1 calc R U P B 1
H19B H 0.189735 -0.025952 0.509984 0.162 Uiso 0.53 1 calc R U P B 1
H19C H 0.271024 -0.034669 0.521482 0.162 Uiso 0.53 1 calc R U P B 1
N2A N 0.142110 -0.061(5) 0.5867(18) 0.106(10) Uani 0.13 1 d D U P C 2
H2AA H 0.193302 -0.035274 0.597409 0.127 Uiso 0.13 1 calc R U P C 2
H2AB H 0.098941 -0.080739 0.601291 0.127 Uiso 0.0433 1 calc R U P C 2
C18A C 0.138(9) 0.008(6) 0.569(3) 0.110(11) Uani 0.13 1 d D U P C 2
H18D H 0.143890 0.053139 0.583614 0.165 Uiso 0.13 1 calc R U P C 2
H18E H 0.185954 0.033018 0.553708 0.165 Uiso 0.13 1 calc R U P C 2
H18F H 0.082395 -0.016879 0.557969 0.165 Uiso 0.13 1 calc R U P C 2
C19A C 0.135386 -0.137(5) 0.571(3) 0.105(10) Uani 0.13 1 d D U P C 2
H19D H 0.139326 -0.175566 0.586548 0.158 Uiso 0.13 1 calc R U P C 2
H19E H 0.079375 -0.168297 0.559918 0.158 Uiso 0.13 1 calc R U P C 2
H19F H 0.182934 -0.118399 0.555657 0.158 Uiso 0.13 1 calc R U P C 2
N2B N 0.210(3) -0.006(3) 0.5045(10) 0.130(9) Uani 0.34 1 d D U P D 3
H2BA H 0.252035 -0.020892 0.500908 0.157 Uiso 0.34 1 calc R U P D 3
H2BB H 0.166603 -0.037576 0.490645 0.157 Uiso 0.1133 1 calc R U P D 3
C18B C 0.175(3) -0.039(3) 0.5358(11) 0.118(8) Uani 0.34 1 d D U P D 3
H18G H 0.153575 -0.101743 0.536706 0.177 Uiso 0.34 1 calc R U P D 3
H18H H 0.221624 -0.009249 0.551522 0.177 Uiso 0.34 1 calc R U P D 3
H18I H 0.127784 -0.027575 0.540250 0.177 Uiso 0.34 1 calc R U P D 3
C19B C 0.248(4) 0.085(3) 0.4959(13) 0.147(13) Uani 0.34 1 d D U P D 3
H19G H 0.267171 0.092668 0.473926 0.221 Uiso 0.34 1 calc R U P D 3
H19H H 0.203622 0.102197 0.498329 0.221 Uiso 0.34 1 calc R U P D 3
H19I H 0.297461 0.120522 0.509602 0.221 Uiso 0.34 1 calc R U P D 3
O9 O 0.4484(6) 0.4357(7) 0.6883(2) 0.066(2) Uani 0.821(13) 1 d D U P E 1
C15 C 0.5010(7) 0.4564(9) 0.6656(3) 0.092(3) Uani 0.821(13) 1 d D U P E 1
H15 H 0.518665 0.508851 0.654309 0.110 Uiso 0.821(13) 1 calc R U P E 1
N1 N 0.5346(8) 0.3986(9) 0.6569(3) 0.102(3) Uani 0.821(13) 1 d D U P E 1
C16 C 0.5962(11) 0.4286(15) 0.6299(4) 0.137(7) Uani 0.821(13) 1 d D U P E 1
H16A H 0.615041 0.386096 0.625774 0.206 Uiso 0.821(13) 1 calc R U P E 1
H16B H 0.567200 0.434308 0.611122 0.206 Uiso 0.821(13) 1 calc R U P E 1
H16C H 0.647066 0.485191 0.634914 0.206 Uiso 0.821(13) 1 calc R U P E 1
C17 C 0.5008(15) 0.3179(11) 0.6768(5) 0.126(5) Uani 0.821(13) 1 d D U P E 1
H17A H 0.526132 0.282960 0.669483 0.190 Uiso 0.821(13) 1 calc R U P E 1
H17B H 0.517058 0.334591 0.698811 0.190 Uiso 0.821(13) 1 calc R U P E 1
H17C H 0.437214 0.283733 0.675009 0.190 Uiso 0.821(13) 1 calc R U P E 1
O9A O 0.4668(12) 0.4663(13) 0.6823(3) 0.070(3) Uani 0.179(13) 1 d DG U P E 2
C2A C 0.4102(6) 0.4267(5) 0.57686(19) 0.022(2) Uani 0.665(18) 1 d DG U P A 2
H2A H 0.435575 0.482950 0.567641 0.026 Uiso 0.665(18) 1 calc R U P A 2
C5A C 0.3338(6) 0.2589(4) 0.6033(2) 0.033(3) Uani 0.665(18) 1 d DG U P A 2
H5A H 0.307402 0.202534 0.612440 0.039 Uiso 0.665(18) 1 calc R U P A 2
C15A C 0.4926(14) 0.4175(16) 0.6935(2) 0.088(4) Uani 0.179(13) 1 d DG U P E 2
H15A H 0.485696 0.402604 0.715149 0.106 Uiso 0.179(13) 1 calc R U P E 2
C6A C 0.3143(4) 0.3224(6) 0.61496(18) 0.032(3) Uani 0.665(18) 1 d DG U P A 2
H6A H 0.274183 0.307275 0.631844 0.038 Uiso 0.665(18) 1 calc R U P A 2
N1A N 0.5312(13) 0.3864(15) 0.6732(3) 0.095(4) Uani 0.179(13) 1 d DG U P E 2
C3A C 0.4321(5) 0.3659(5) 0.56434(16) 0.024(2) Uani 0.665(18) 1 d DG U P A 2
H3A H 0.471892 0.381826 0.547314 0.028 Uiso 0.665(18) 1 calc R U P A 2
C16A C 0.5432(8) 0.4084(12) 0.6393(3) 0.112(7) Uani 0.179(13) 1 d DG U P E 2
H16D H 0.571837 0.379704 0.629141 0.168 Uiso 0.179(13) 1 calc R U P E 2
H16E H 0.486318 0.388571 0.629437 0.168 Uiso 0.179(13) 1 calc R U P E 2
H16F H 0.579465 0.471685 0.636770 0.168 Uiso 0.179(13) 1 calc R U P E 2
C17A C 0.5641(17) 0.3285(19) 0.6834(3) 0.106(6) Uani 0.179(13) 1 d DG U P E 2
H17D H 0.588984 0.314134 0.665358 0.158 Uiso 0.179(13) 1 calc R U P E 2
H17E H 0.609174 0.358065 0.699535 0.158 Uiso 0.179(13) 1 calc R U P E 2
H17F H 0.516058 0.274829 0.692269 0.158 Uiso 0.179(13) 1 calc R U P E 2


_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
Mn1 O1 1.983(6) . ?
Mn1 O2 2.083(6) 15_556 ?
Mn1 O5 2.104(6) 13_556 ?
Mn1 O3 2.199(5) 14_456 ?
Mn1 O9 2.268(9) . ?
Mn1 O9A 2.302(15) . ?
Mn1 Mn2 3.229(2) 13_556 ?
Mn2 O8 2.112(2) . ?
Mn2 O4 2.116(6) . ?
Mn2 O7 2.118(6) 11_556 ?
Mn2 O6 2.201(6) 10_656 ?
Mn2 O2 2.301(5) 3 ?
Mn2 O3 2.306(6) 2_655 ?
P1 O1 1.518(7) . ?
P1 O2 1.530(6) . ?
P1 O3 1.531(6) . ?
P1 C1 1.798(8) . ?
O4 C13 1.273(10) . ?
O5 C13 1.232(10) . ?
O6 C14 1.259(10) . ?
O7 C14 1.245(10) . ?
O8 H8 0.9800 . ?
C1 C2A 1.373(9) . ?
C1 C2 1.386(14) . ?
C1 C6A 1.386(9) . ?
C1 C6 1.405(14) . ?
C2 C3 1.383(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(14) . ?
C4 C3A 1.399(9) . ?
C4 C5A 1.402(10) . ?
C4 C7 1.502(11) . ?
C5 C6 1.392(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.391(11) . ?
C7 C8 1.395(12) . ?
C8 C9 1.408(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.404(11) . ?
C9 C14 1.488(12) . ?
C10 C11 1.398(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(11) . ?
C11 C13 1.495(11) . ?
C12 H12 0.9300 . ?
N2 C19 1.42(2) . ?
N2 C18 1.43(2) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2A C19A 1.43(3) . ?
N2A C18A 1.43(2) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
N2B C19B 1.42(2) . ?
N2B C18B 1.43(2) . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8900 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?
O9 C15 1.235(9) . ?
C15 N1 1.438(17) . ?
C15 H15 0.9300 . ?
N1 C16 1.456(9) . ?
N1 C17 1.472(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O9A C15A 1.2285 . ?
C2A C3A 1.3890 . ?
C2A H2A 0.9300 . ?
C5A C6A 1.3929 . ?
C5A H5A 0.9300 . ?
C15A N1A 1.3478 . ?
C15A H15A 0.9300 . ?
C6A H6A 0.9300 . ?
N1A C16A 1.4475 . ?
N1A C17A 1.4480 . ?
C3A H3A 0.9300 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?

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 Mn1 O2 134.3(2) . 15_556 ?
O1 Mn1 O5 114.7(3) . 13_556 ?
O2 Mn1 O5 110.8(2) 15_556 13_556 ?
O1 Mn1 O3 100.8(2) . 14_456 ?
O2 Mn1 O3 82.2(2) 15_556 14_456 ?
O5 Mn1 O3 90.7(2) 13_556 14_456 ?
O1 Mn1 O9 92.4(3) . . ?
O2 Mn1 O9 94.0(3) 15_556 . ?
O5 Mn1 O9 76.7(3) 13_556 . ?
O3 Mn1 O9 164.7(3) 14_456 . ?
O1 Mn1 O9A 87.2(3) . . ?
O2 Mn1 O9A 89.0(3) 15_556 . ?
O5 Mn1 O9A 89.9(6) 13_556 . ?
O3 Mn1 O9A 170.8(2) 14_456 . ?
O1 Mn1 Mn2 143.76(18) . 13_556 ?
O2 Mn1 Mn2 45.25(15) 15_556 13_556 ?
O5 Mn1 Mn2 83.66(18) 13_556 13_556 ?
O3 Mn1 Mn2 45.55(14) 14_456 13_556 ?
O9 Mn1 Mn2 123.0(3) . 13_556 ?
O8 Mn2 O4 169.0(3) . . ?
O8 Mn2 O7 95.9(2) . 11_556 ?
O4 Mn2 O7 93.7(2) . 11_556 ?
O8 Mn2 O6 99.9(3) . 10_656 ?
O4 Mn2 O6 85.6(2) . 10_656 ?
O7 Mn2 O6 87.9(2) 11_556 10_656 ?
O8 Mn2 O2 88.4(2) . 3 ?
O4 Mn2 O2 87.4(2) . 3 ?
O7 Mn2 O2 84.3(2) 11_556 3 ?
O6 Mn2 O2 169.2(2) 10_656 3 ?
O8 Mn2 O3 83.1(3) . 2_655 ?
O4 Mn2 O3 86.1(2) . 2_655 ?
O7 Mn2 O3 159.7(2) 11_556 2_655 ?
O6 Mn2 O3 112.3(2) 10_656 2_655 ?
O2 Mn2 O3 75.38(19) 3 2_655 ?
O8 Mn2 Mn1 103.3(3) . 13_556 ?
O4 Mn2 Mn1 67.21(17) . 13_556 ?
O7 Mn2 Mn1 118.80(18) 11_556 13_556 ?
O6 Mn2 Mn1 141.85(17) 10_656 13_556 ?
O2 Mn2 Mn1 40.01(14) 3 13_556 ?
O3 Mn2 Mn1 42.89(14) 2_655 13_556 ?
O1 P1 O2 108.5(3) . . ?
O1 P1 O3 113.8(3) . . ?
O2 P1 O3 111.5(3) . . ?
O1 P1 C1 107.9(3) . . ?
O2 P1 C1 108.4(3) . . ?
O3 P1 C1 106.7(3) . . ?
P1 O1 Mn1 155.6(4) . . ?
P1 O2 Mn1 116.3(3) . 14_456 ?
P1 O2 Mn2 137.2(3) . 2 ?
Mn1 O2 Mn2 94.7(2) 14_456 2 ?
P1 O3 Mn1 138.2(3) . 15_556 ?
P1 O3 Mn2 130.2(3) . 3_665 ?
Mn1 O3 Mn2 91.56(19) 15_556 3_665 ?
C13 O4 Mn2 139.6(6) . . ?
C13 O5 Mn1 119.1(6) . 13_556 ?
C14 O6 Mn2 126.1(5) . 10_656 ?
C14 O7 Mn2 137.1(6) . 12_556 ?
Mn2 O8 Mn2 116.78(15) 2_545 3_655 ?
Mn2 O8 Mn2 116.78(15) 2_545 . ?
Mn2 O8 Mn2 116.78(15) 3_655 . ?
Mn2 O8 H8 100.5 2_545 . ?
Mn2 O8 H8 100.5 3_655 . ?
Mn2 O8 H8 100.5 . . ?
C2A C1 C6A 117.1(7) . . ?
C2 C1 C6 117.0(16) . . ?
C2A C1 P1 120.5(5) . . ?
C2 C1 P1 121.5(11) . . ?
C6A C1 P1 122.3(6) . . ?
C6 C1 P1 121.4(11) . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.9(16) . . ?
C3A C4 C5A 118.9(7) . . ?
C3 C4 C7 119.2(12) . . ?
C5 C4 C7 122.0(12) . . ?
C3A C4 C7 119.8(6) . . ?
C5A C4 C7 121.3(7) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 117.8(8) . . ?
C12 C7 C4 122.1(7) . . ?
C8 C7 C4 120.1(7) . . ?
C7 C8 C9 121.8(8) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 C14 122.9(7) . . ?
C8 C9 C14 117.4(7) . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 C13 119.5(7) . . ?
C12 C11 C13 119.3(8) . . ?
C7 C12 C11 121.2(8) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O5 C13 O4 125.5(8) . . ?
O5 C13 C11 119.7(8) . . ?
O4 C13 C11 114.8(8) . . ?
O7 C14 O6 124.8(8) . . ?
O7 C14 C9 115.0(8) . . ?
O6 C14 C9 120.2(7) . . ?
C19 N2 C18 122(3) . . ?
C19 N2 H2B 106.7 . . ?
C18 N2 H2B 106.7 . . ?
C19 N2 H2C 106.7 . . ?
C18 N2 H2C 106.7 . . ?
H2B N2 H2C 106.6 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19A N2A C18A 121(3) . . ?
C19A N2A H2AA 107.0 . . ?
C18A N2A H2AA 107.0 . . ?
C19A N2A H2AB 107.0 . . ?
C18A N2A H2AB 107.0 . . ?
H2AA N2A H2AB 106.7 . . ?
N2A C18A H18D 109.5 . . ?
N2A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N2A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2A C19A H19D 109.5 . . ?
N2A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N2A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C19B N2B C18B 122(3) . . ?
C19B N2B H2BA 106.7 . . ?
C18B N2B H2BA 106.7 . . ?
C19B N2B H2BB 106.7 . . ?
C18B N2B H2BB 106.7 . . ?
H2BA N2B H2BB 106.6 . . ?
N2B C18B H18G 109.5 . . ?
N2B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
N2B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C19B H19G 109.5 . . ?
N2B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
N2B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C15 O9 Mn1 130.2(9) . . ?
O9 C15 N1 119.3(12) . . ?
O9 C15 H15 120.3 . . ?
N1 C15 H15 120.3 . . ?
C15 N1 C16 115.3(11) . . ?
C15 N1 C17 114.5(11) . . ?
C16 N1 C17 130.2(18) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15A O9A Mn1 126.8(5) . . ?
C1 C2A C3A 123.0(4) . . ?
C1 C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C6A C5A C4 119.5(4) . . ?
C6A C5A H5A 120.3 . . ?
C4 C5A H5A 120.3 . . ?
O9A C15A N1A 117.8 . . ?
O9A C15A H15A 121.1 . . ?
N1A C15A H15A 121.1 . . ?
C1 C6A C5A 122.2(4) . . ?
C1 C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C15A N1A C16A 122.6 . . ?
C15A N1A C17A 122.8 . . ?
C16A N1A C17A 114.6 . . ?
C2A C3A C4 119.3(4) . . ?
C2A C3A H3A 120.4 . . ?
C4 C3A H3A 120.4 . . ?
N1A C16A H16D 109.5 . . ?
N1A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N1A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N1A C17A H17D 109.5 . . ?
N1A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N1A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

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
O2 P1 O1 Mn1 -162.8(9) . . . . ?
O3 P1 O1 Mn1 -38.1(10) . . . . ?
C1 P1 O1 Mn1 80.0(10) . . . . ?
O1 P1 O2 Mn1 7.9(4) . . . 14_456 ?
O3 P1 O2 Mn1 -118.1(3) . . . 14_456 ?
C1 P1 O2 Mn1 124.8(3) . . . 14_456 ?
O1 P1 O2 Mn2 140.0(4) . . . 2 ?
O3 P1 O2 Mn2 14.0(6) . . . 2 ?
C1 P1 O2 Mn2 -103.1(5) . . . 2 ?
O1 P1 O3 Mn1 22.4(6) . . . 15_556 ?
O2 P1 O3 Mn1 145.4(4) . . . 15_556 ?
C1 P1 O3 Mn1 -96.5(5) . . . 15_556 ?
O1 P1 O3 Mn2 -161.1(4) . . . 3_665 ?
O2 P1 O3 Mn2 -38.0(5) . . . 3_665 ?
C1 P1 O3 Mn2 80.1(4) . . . 3_665 ?
O1 P1 C1 C2A -147.5(5) . . . . ?
O2 P1 C1 C2A 95.2(5) . . . . ?
O3 P1 C1 C2A -24.9(6) . . . . ?
O1 P1 C1 C2 -170.6(10) . . . . ?
O2 P1 C1 C2 72.1(10) . . . . ?
O3 P1 C1 C2 -48.0(10) . . . . ?
O1 P1 C1 C6A 31.4(6) . . . . ?
O2 P1 C1 C6A -85.9(6) . . . . ?
O3 P1 C1 C6A 154.0(5) . . . . ?
O1 P1 C1 C6 6.3(11) . . . . ?
O2 P1 C1 C6 -111.0(10) . . . . ?
O3 P1 C1 C6 128.9(10) . . . . ?
C6 C1 C2 C3 0.8(9) . . . . ?
P1 C1 C2 C3 177.8(6) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C7 178.6(8) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C7 C4 C5 C6 -178.5(7) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
P1 C1 C6 C5 -177.7(5) . . . . ?
C3 C4 C7 C12 -169.0(11) . . . . ?
C5 C4 C7 C12 9.5(14) . . . . ?
C3A C4 C7 C12 167.3(7) . . . . ?
C5A C4 C7 C12 -15.3(11) . . . . ?
C3 C4 C7 C8 10.8(14) . . . . ?
C5 C4 C7 C8 -170.7(11) . . . . ?
C3A C4 C7 C8 -12.8(11) . . . . ?
C5A C4 C7 C8 164.5(7) . . . . ?
C12 C7 C8 C9 -0.1(13) . . . . ?
C4 C7 C8 C9 -179.9(8) . . . . ?
C7 C8 C9 C10 2.0(13) . . . . ?
C7 C8 C9 C14 178.9(8) . . . . ?
C8 C9 C10 C11 -2.2(12) . . . . ?
C14 C9 C10 C11 -178.9(8) . . . . ?
C9 C10 C11 C12 0.6(13) . . . . ?
C9 C10 C11 C13 176.9(8) . . . . ?
C8 C7 C12 C11 -1.5(13) . . . . ?
C4 C7 C12 C11 178.3(8) . . . . ?
C10 C11 C12 C7 1.3(13) . . . . ?
C13 C11 C12 C7 -175.0(8) . . . . ?
Mn1 O5 C13 O4 -1.6(12) 13_556 . . . ?
Mn1 O5 C13 C11 175.4(6) 13_556 . . . ?
Mn2 O4 C13 O5 -24.9(15) . . . . ?
Mn2 O4 C13 C11 158.0(6) . . . . ?
C10 C11 C13 O5 152.9(9) . . . . ?
C12 C11 C13 O5 -30.8(13) . . . . ?
C10 C11 C13 O4 -29.8(12) . . . . ?
C12 C11 C13 O4 146.5(8) . . . . ?
Mn2 O7 C14 O6 -47.3(13) 12_556 . . . ?
Mn2 O7 C14 C9 134.6(7) 12_556 . . . ?
Mn2 O6 C14 O7 12.0(12) 10_656 . . . ?
Mn2 O6 C14 C9 -169.9(5) 10_656 . . . ?
C10 C9 C14 O7 139.6(8) . . . . ?
C8 C9 C14 O7 -37.2(11) . . . . ?
C10 C9 C14 O6 -38.7(12) . . . . ?
C8 C9 C14 O6 144.5(8) . . . . ?
Mn1 O9 C15 N1 -157.7(9) . . . . ?
O9 C15 N1 C16 -179.9(3) . . . . ?
O9 C15 N1 C17 0.1(3) . . . . ?
C6A C1 C2A C3A -1.5(6) . . . . ?
P1 C1 C2A C3A 177.4(4) . . . . ?
C3A C4 C5A C6A -0.1(2) . . . . ?
C7 C4 C5A C6A -177.4(6) . . . . ?
Mn1 O9A C15A N1A 149.0(5) . . . . ?
C2A C1 C6A C5A 1.4(5) . . . . ?
P1 C1 C6A C5A -177.5(4) . . . . ?
C4 C5A C6A C1 -0.6(3) . . . . ?
O9A C15A N1A C16A 0.2 . . . . ?
O9A C15A N1A C17A -180.0 . . . . ?
C1 C2A C3A C4 0.9(3) . . . . ?
C5A C4 C3A C2A 0.0(2) . . . . ?
C7 C4 C3A C2A 177.3(6) . . . . ?

_refine_diff_density_max         0.719
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.159

# start Validation Reply Form
_vrf_RINTA01_mo_21125a_0ma_a     
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The high Rint can be attributed to the bad diffraction quality.
;
_vrf_PLAT020_mo_21125a_0ma_a     
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.206 Report
RESPONSE: The high Rint can be attributed to the bad diffraction quality.
;
_vrf_PLAT220_mo_21125a_0ma_a     
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: This alert is generated because there are some high thermal
motions of C atoms from disorder ligand and coordinated DMF in the 
structure at the room temperature.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_230721b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2294666'
loop_
_audit_author_name
_audit_author_address
'Wenyan Dan'
;Tongji University
China
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C210 H214 Mn24 N12 O107 P12, (H2O)'
_chemical_formula_sum            'C210 H216 Mn24 N12 O108 P12'
_chemical_formula_weight         6308.12

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'
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   17.4015(2)
_cell_length_b                   17.4015(2)
_cell_length_c                   27.7085(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7266.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9731
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             3194
_exptl_transmission_factor_min   0.6574
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.151
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88459
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         26.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4794
_reflns_number_gt                4248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+36.9931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4794
_refine_ls_number_parameters     367
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.31162(4) -0.14285(4) 0.80104(2) 0.01563(17) Uani 1 1 d . U . . .
Mn2 Mn 0.54847(3) 0.21274(3) 0.40365(2) 0.01201(16) Uani 1 1 d . . . . .
P1 P 0.34302(6) -0.15293(6) 0.67757(3) 0.0119(2) Uani 1 1 d . U . . .
O1 O 0.33921(18) -0.1424(2) 0.73137(9) 0.0231(6) Uani 1 1 d . U . . .
O2 O 0.42228(16) -0.16250(16) 0.66244(8) 0.0143(5) Uani 1 1 d . U . . .
O3 O 0.25558(16) -0.22995(16) 0.65844(9) 0.0152(5) Uani 1 1 d . U . . .
O4 O 0.49178(18) 0.26950(18) 0.44759(9) 0.0205(6) Uani 1 1 d . U . . .
O5 O 0.57901(17) 0.41166(17) 0.46885(9) 0.0200(5) Uani 1 1 d . U . . .
O6 O 0.34272(18) 0.42856(17) 0.59297(9) 0.0195(5) Uani 1 1 d . U . . .
O7 O 0.3699(2) 0.3879(2) 0.66454(10) 0.0292(7) Uani 1 1 d . U . . .
O8 O 0.666667 0.333333 0.39026(15) 0.0125(8) Uani 1 3 d S T P . .
H8 H 0.709960 0.345100 0.363628 0.015 Uiso 0.3333 1 d R U P . .
O9 O 0.2034(2) -0.1143(2) 0.78644(12) 0.0366(8) Uani 1 1 d . U . . .
C1 C 0.3607(2) -0.04967(16) 0.65002(11) 0.0197(7) Uani 1 1 d DG U . . .
C2 C 0.4076(5) -0.0192(3) 0.60705(19) 0.0177(11) Uani 0.531(17) 1 d DG U P A 1
H2 H 0.428386 -0.053472 0.590859 0.021 Uiso 0.531(17) 1 calc R U P A 1
C3 C 0.4242(5) 0.0614(3) 0.58777(19) 0.0198(11) Uani 0.531(17) 1 d DG U P A 1
H3 H 0.456250 0.082233 0.558398 0.024 Uiso 0.531(17) 1 calc R U P A 1
C4 C 0.3938(2) 0.11155(17) 0.61145(11) 0.0231(7) Uani 1 1 d DG U . A .
C5 C 0.3469(6) 0.0811(4) 0.6544(2) 0.0246(12) Uani 0.531(17) 1 d DG U P A 1
H5 H 0.326183 0.115360 0.670607 0.029 Uiso 0.531(17) 1 calc R U P A 1
C6 C 0.3304(6) 0.0005(4) 0.6737(2) 0.0246(12) Uani 0.531(17) 1 d DG U P A 1
H6 H 0.298317 -0.020344 0.703068 0.030 Uiso 0.531(17) 1 calc R U P A 1
C2A C 0.4267(5) -0.0054(5) 0.6164(3) 0.0190(12) Uani 0.469(17) 1 d D U P A 2
H2A H 0.462360 -0.029950 0.606878 0.023 Uiso 0.469(17) 1 calc R U P A 2
C3A C 0.4426(6) 0.0737(5) 0.5962(3) 0.0192(12) Uani 0.469(17) 1 d D U P A 2
H3A H 0.486732 0.101713 0.572053 0.023 Uiso 0.469(17) 1 calc R U P A 2
C5A C 0.3224(6) 0.0653(6) 0.6431(4) 0.0241(12) Uani 0.469(17) 1 d D U P A 2
H5A H 0.284683 0.088372 0.650991 0.029 Uiso 0.469(17) 1 calc R U P A 2
C6A C 0.3070(7) -0.0146(6) 0.6631(4) 0.0243(12) Uani 0.469(17) 1 d D U P A 2
H6A H 0.259999 -0.045271 0.685468 0.029 Uiso 0.469(17) 1 calc R U P A 2
N1W N 0.5339(6) 0.4661(6) 0.750000 0.080(5) Uani 0.393(14) 2 d S TU P B 1
H1WA H 0.490764 0.458449 0.771216 0.096 Uiso 0.196(7) 1 calc R U P B 1
H1WB H 0.541548 0.509236 0.728785 0.096 Uiso 0.196(7) 1 calc R U P B 1
N1X N 0.576(2) 0.424(2) 0.750000 0.081(7) Uani 0.107(14) 2 d S TU P B 2
H1XA H 0.619427 0.430655 0.729078 0.097 Uiso 0.054(7) 1 calc R U P B 2
H1XB H 0.569340 0.380573 0.770923 0.097 Uiso 0.054(7) 1 calc R U P B 2
C2W C 0.5070(15) 0.3891(15) 0.7255(7) 0.101(5) Uani 0.5 1 d . U P . .
H2WA H 0.451505 0.372609 0.708484 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WB H 0.552711 0.397301 0.702072 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WC H 0.497455 0.342041 0.748240 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WD H 0.499027 0.334465 0.710698 0.151 Uiso 0.107(14) 1 calc R U P B 2
H2WE H 0.456162 0.375186 0.746316 0.151 Uiso 0.107(14) 1 calc R U P B 2
H2WF H 0.511423 0.430441 0.700149 0.151 Uiso 0.107(14) 1 calc R U P B 2
O10 O 0.333333 -0.333333 0.750000 0.067(7) Uani 0.5 6 d DS T P . .
H10A H 0.351700 -0.281390 0.760730 0.100 Uiso 0.25 1 d DR U P . .
N2 N 0.1616(7) -0.1419(7) 0.9419(4) 0.065(2) Uani 0.5 1 d D U P C -1
H2B H 0.192181 -0.171615 0.940897 0.078 Uiso 0.5 1 calc R U P C -1
H2C H 0.166254 -0.116821 0.912465 0.078 Uiso 0.5 1 calc R U P C -1
C2S C 0.2024(8) -0.0702(8) 0.9791(5) 0.065(3) Uani 0.5 1 d D U P C -1
H2SA H 0.264778 -0.029829 0.970910 0.098 Uiso 0.5 1 calc R U P C -1
H2SB H 0.170509 -0.037108 0.979883 0.098 Uiso 0.5 1 calc R U P C -1
H2SC H 0.198718 -0.096724 1.010817 0.098 Uiso 0.5 1 calc R U P C -1
C3S C 0.0660(7) -0.2063(8) 0.9521(6) 0.083(3) Uani 0.5 1 d D U P C -1
H3SA H 0.042263 -0.251856 0.926815 0.124 Uiso 0.5 1 calc R U P C -1
H3SB H 0.060642 -0.234484 0.983467 0.124 Uiso 0.5 1 calc R U P C -1
H3SC H 0.032434 -0.174868 0.952533 0.124 Uiso 0.5 1 calc R U P C -1
C7 C 0.4129(3) 0.1997(3) 0.58995(14) 0.0218(8) Uani 1 1 d . U . . .
C8 C 0.4550(3) 0.2283(3) 0.54536(14) 0.0212(8) Uani 1 1 d . U . . .
H8A H 0.471092 0.191409 0.528025 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4741(2) 0.3098(2) 0.52549(13) 0.0174(7) Uani 1 1 d . U . . .
C10 C 0.4476(2) 0.3631(2) 0.54924(13) 0.0158(7) Uani 1 1 d . U . . .
H10 H 0.459018 0.417923 0.535582 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4038(3) 0.3348(2) 0.59352(13) 0.0178(7) Uani 1 1 d . U . . .
C12 C 0.3883(3) 0.2550(2) 0.61404(14) 0.0211(8) Uani 1 1 d . U . . .
H12 H 0.360574 0.237911 0.644776 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5190(2) 0.3335(2) 0.47718(12) 0.0158(7) Uani 1 1 d . U . . .
C14 C 0.3699(3) 0.3880(2) 0.61874(13) 0.0193(7) Uani 1 1 d . U . . .
C1B_1 C 0.1870(10) -0.0567(9) 0.8102(5) 0.063(3) Uani 0.5 1 d D U P D 2
C2B_1 C 0.1818(16) 0.0150(13) 0.7798(7) 0.106(5) Uani 0.5 1 d D U P D 2
H2BA_1 H 0.169662 0.052722 0.801022 0.159 Uiso 0.5 1 calc R U P D 2
H2BB_1 H 0.238452 0.051417 0.763164 0.159 Uiso 0.5 1 calc R U P D 2
H2BC_1 H 0.134150 -0.013651 0.755962 0.159 Uiso 0.5 1 calc R U P D 2
O1B_1 O 0.1727(9) -0.0544(8) 0.8593(3) 0.082(3) Uani 0.5 1 d . U P D 2
C1A_1 C 0.1430(5) -0.1430(5) 0.750000 0.058(3) Uani 0.5 2 d DS TU P D 1
C2A_1 C 0.0917(6) -0.0917(6) 0.750000 0.100(6) Uani 0.5 2 d DS TU P D 1
H2AA_1 H 0.048552 -0.113224 0.723552 0.150 Uiso 0.25 1 calc R U P D 1
H2AB_1 H 0.060584 -0.101191 0.780811 0.150 Uiso 0.25 1 calc R U P D 1
H2AC_1 H 0.133528 -0.028248 0.745637 0.150 Uiso 0.25 1 calc R U P D 1
N1_4 N 0.137(2) -0.0741(15) 0.9249(8) 0.090(4) Uani 0.25 1 d D U P C 1
H1A_4 H 0.190511 -0.040163 0.939258 0.108 Uiso 0.25 1 calc R U P C 1
H1B_4 H 0.094217 -0.082458 0.946777 0.108 Uiso 0.25 1 calc R U P C 1
C1_4 C 0.127(2) -0.1621(16) 0.9124(12) 0.077(4) Uani 0.25 1 d D U P C 1
H1C_4 H 0.131962 -0.190665 0.941723 0.115 Uiso 0.25 1 calc R U P C 1
H1D_4 H 0.068405 -0.199787 0.897696 0.115 Uiso 0.25 1 calc R U P C 1
H1E_4 H 0.173267 -0.153729 0.889507 0.115 Uiso 0.25 1 calc R U P C 1
C2_4 C 0.130(3) -0.025(2) 0.8822(12) 0.107(9) Uani 0.25 1 d D U P C 1
H2A_4 H 0.136924 0.032057 0.892916 0.161 Uiso 0.25 1 calc R U P C 1
H2B_4 H 0.176359 -0.014185 0.858859 0.161 Uiso 0.25 1 calc R U P C 1
H2C_4 H 0.071497 -0.060243 0.867048 0.161 Uiso 0.25 1 calc R U P C 1


_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
Mn1 O1 1.988(3) . ?
Mn1 O3 2.083(2) 4_556 ?
Mn1 O7 2.111(3) 6_556 ?
Mn1 O9 2.211(3) . ?
Mn1 O2 2.238(2) 5_656 ?
Mn1 Mn2 3.2015(7) 11_556 ?
Mn2 O4 2.099(3) . ?
Mn2 O8 2.1109(9) . ?
Mn2 O6 2.152(3) 8_556 ?
Mn2 O2 2.196(2) 7_656 ?
Mn2 O5 2.218(3) 2_655 ?
Mn2 O3 2.352(2) 9_556 ?
P1 O1 1.507(3) . ?
P1 O2 1.528(3) . ?
P1 O3 1.534(3) . ?
P1 C1 1.831(2) . ?
O4 C13 1.269(4) . ?
O5 C13 1.254(5) . ?
O6 C14 1.251(5) . ?
O7 C14 1.269(5) . ?
O8 H8 0.9998 . ?
O9 C1B_1 1.344(13) . ?
O9 C1A_1 1.360(6) . ?
C1 C2A 1.376(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C6A 1.395(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C3A 1.375(7) . ?
C4 C5 1.3900 . ?
C4 C5A 1.401(7) . ?
C4 C7 1.520(4) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C2A C3A 1.380(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C5A C6A 1.393(8) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N1W C2W 1.36(2) . ?
N1W C2W 1.36(2) 4_666 ?
N1W H1WA 0.9100 . ?
N1W H1WB 0.9100 . ?
N1X C2W 1.24(3) . ?
N1X C2W 1.24(3) 4_666 ?
N1X H1XA 0.9100 . ?
N1X H1XB 0.9100 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
C2W H2WD 0.9800 . ?
C2W H2WE 0.9800 . ?
C2W H2WF 0.9800 . ?
O10 H10A 0.8477 . ?
O10 H10A 0.8478 2_545 ?
O10 H10A 0.8478 3_655 ?
O10 H10A 0.8478 4_556 ?
O10 H10A 0.8478 5_656 ?
O10 H10A 0.8478 6_546 ?
N2 C1_4 0.97(3) . ?
N2 C2S 1.494(9) . ?
N2 C3S 1.496(9) . ?
N2 N1_4 1.52(3) . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C2S N1_4 1.87(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C1_4 1.45(4) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C7 C8 1.395(5) . ?
C7 C12 1.403(5) . ?
C8 C9 1.397(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C13 1.500(5) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 C14 1.498(5) . ?
C12 H12 0.9500 . ?
C1B_1 O1B_1 1.387(16) . ?
C1B_1 C2B_1 1.545(9) . ?
C2B_1 H2BA_1 0.9800 . ?
C2B_1 H2BB_1 0.9800 . ?
C2B_1 H2BC_1 0.9800 . ?
C2B_1 H2AA_1 1.16(2) 4_556 ?
C1A_1 C2A_1 1.545(10) . ?
C2A_1 H2AA_1 0.9800 . ?
C2A_1 H2AB_1 0.9800 . ?
C2A_1 H2AC_1 0.9800 . ?
C2A_1 H2AA_1 0.9801 4_556 ?
C2A_1 H2AB_1 0.9799 4_556 ?
C2A_1 H2AC_1 0.9801 4_556 ?
N1_4 C1_4 1.493(10) . ?
N1_4 C2_4 1.502(10) . ?
N1_4 H1A_4 0.9100 . ?
N1_4 H1B_4 0.9100 . ?
C1_4 H1C_4 0.9800 . ?
C1_4 H1D_4 0.9800 . ?
C1_4 H1E_4 0.9800 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?

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 Mn1 O3 125.21(11) . 4_556 ?
O1 Mn1 O7 116.35(12) . 6_556 ?
O3 Mn1 O7 118.44(11) 4_556 6_556 ?
O1 Mn1 O9 93.01(12) . . ?
O3 Mn1 O9 93.06(12) 4_556 . ?
O7 Mn1 O9 82.89(13) 6_556 . ?
O1 Mn1 O2 103.19(10) . 5_656 ?
O3 Mn1 O2 80.50(9) 4_556 5_656 ?
O7 Mn1 O2 86.78(10) 6_556 5_656 ?
O9 Mn1 O2 163.43(11) . 5_656 ?
O1 Mn1 Mn2 141.86(9) . 11_556 ?
O3 Mn1 Mn2 47.24(7) 4_556 11_556 ?
O7 Mn1 Mn2 84.43(8) 6_556 11_556 ?
O9 Mn1 Mn2 122.40(9) . 11_556 ?
O2 Mn1 Mn2 43.26(6) 5_656 11_556 ?
O4 Mn2 O8 95.03(10) . . ?
O4 Mn2 O6 90.86(10) . 8_556 ?
O8 Mn2 O6 172.16(13) . 8_556 ?
O4 Mn2 O2 158.14(10) . 7_656 ?
O8 Mn2 O2 86.82(11) . 7_656 ?
O6 Mn2 O2 85.79(10) 8_556 7_656 ?
O4 Mn2 O5 89.97(10) . 2_655 ?
O8 Mn2 O5 100.05(11) . 2_655 ?
O6 Mn2 O5 85.10(10) 8_556 2_655 ?
O2 Mn2 O5 111.20(10) 7_656 2_655 ?
O4 Mn2 O3 82.66(10) . 9_556 ?
O8 Mn2 O3 86.16(10) . 9_556 ?
O6 Mn2 O3 89.47(9) 8_556 9_556 ?
O2 Mn2 O3 75.72(9) 7_656 9_556 ?
O5 Mn2 O3 170.79(9) 2_655 9_556 ?
O4 Mn2 Mn1 115.01(8) . 11 ?
O8 Mn2 Mn1 106.28(11) . 11 ?
O6 Mn2 Mn1 66.41(7) 8_556 11 ?
O2 Mn2 Mn1 44.29(6) 7_656 11 ?
O5 Mn2 Mn1 141.24(7) 2_655 11 ?
O3 Mn2 Mn1 40.56(6) 9_556 11 ?
O1 P1 O2 112.43(15) . . ?
O1 P1 O3 111.30(15) . . ?
O2 P1 O3 111.41(14) . . ?
O1 P1 C1 106.80(16) . . ?
O2 P1 C1 105.92(14) . . ?
O3 P1 C1 108.66(15) . . ?
P1 O1 Mn1 170.01(19) . . ?
P1 O2 Mn2 132.35(14) . 7_656 ?
P1 O2 Mn1 135.03(14) . 5_656 ?
Mn2 O2 Mn1 92.45(9) 7_656 5_656 ?
P1 O3 Mn1 126.45(14) . 4_556 ?
P1 O3 Mn2 136.41(14) . 8_556 ?
Mn1 O3 Mn2 92.20(9) 4_556 8_556 ?
C13 O4 Mn2 137.0(2) . . ?
C13 O5 Mn2 123.6(2) . 3_665 ?
C14 O6 Mn2 138.0(2) . 9_556 ?
C14 O7 Mn1 116.8(2) . 6_556 ?
Mn2 O8 Mn2 116.98(6) 2_655 3_665 ?
Mn2 O8 Mn2 116.98(6) 2_655 . ?
Mn2 O8 Mn2 116.98(6) 3_665 . ?
Mn2 O8 H8 59.1 2_655 . ?
Mn2 O8 H8 108.1 3_665 . ?
Mn2 O8 H8 126.4 . . ?
C1B_1 O9 Mn1 126.9(6) . . ?
C1A_1 O9 Mn1 130.0(7) . . ?
C2 C1 C6 120.0 . . ?
C2A C1 C6A 119.0(5) . . ?
C2A C1 P1 121.0(4) . . ?
C2 C1 P1 120.67(17) . . ?
C6 C1 P1 119.26(17) . . ?
C6A C1 P1 120.0(4) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3A C4 C5A 120.0(5) . . ?
C3A C4 C7 119.2(4) . . ?
C5 C4 C7 120.7(2) . . ?
C3 C4 C7 119.3(2) . . ?
C5A C4 C7 120.6(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C2A C3A 121.8(7) . . ?
C1 C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C4 C3A C2A 119.3(6) . . ?
C4 C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C6A C5A C4 119.6(7) . . ?
C6A C5A H5A 120.2 . . ?
C4 C5A H5A 120.2 . . ?
C5A C6A C1 119.8(7) . . ?
C5A C6A H6A 120.1 . . ?
C1 C6A H6A 120.1 . . ?
C2W N1W C2W 113(2) . 4_666 ?
C2W N1W H1WA 109.1 . . ?
C2W N1W H1WA 109.1 4_666 . ?
C2W N1W H1WB 109.1 . . ?
C2W N1W H1WB 109.1 4_666 . ?
H1WA N1W H1WB 107.8 . . ?
C2W N1X C2W 131(6) . 4_666 ?
C2W N1X H1XA 104.6 . . ?
C2W N1X H1XA 104.6 4_666 . ?
C2W N1X H1XB 104.6 . . ?
C2W N1X H1XB 104.6 4_666 . ?
H1XA N1X H1XB 105.7 . . ?
N1W C2W H2WA 109.5 . . ?
N1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
N1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N1X C2W H2WD 109.5 . . ?
N1X C2W H2WE 109.5 . . ?
H2WD C2W H2WE 109.5 . . ?
N1X C2W H2WF 109.5 . . ?
H2WD C2W H2WF 109.5 . . ?
H2WE C2W H2WF 109.5 . . ?
H10A O10 H10A 108.4 . 2_545 ?
H10A O10 H10A 108.4 . 3_655 ?
H10A O10 H10A 108.4 2_545 3_655 ?
H10A O10 H10A 106.7 . 4_556 ?
H10A O10 H10A 45.1 2_545 4_556 ?
H10A O10 H10A 141.9 3_655 4_556 ?
H10A O10 H10A 45.1 . 5_656 ?
H10A O10 H10A 141.9 2_545 5_656 ?
H10A O10 H10A 106.7 3_655 5_656 ?
H10A O10 H10A 108.4 4_556 5_656 ?
H10A O10 H10A 141.9 . 6_546 ?
H10A O10 H10A 106.7 2_545 6_546 ?
H10A O10 H10A 45.1 3_655 6_546 ?
H10A O10 H10A 108.4 4_556 6_546 ?
H10A O10 H10A 108.4 5_656 6_546 ?
C1_4 N2 C2S 146.2(17) . . ?
C1_4 N2 C3S 68(2) . . ?
C2S N2 C3S 112.5(8) . . ?
C1_4 N2 N1_4 69.7(14) . . ?
C2S N2 N1_4 76.5(11) . . ?
C3S N2 N1_4 90.0(14) . . ?
C1_4 N2 H2B 101.7 . . ?
C2S N2 H2B 109.1 . . ?
C3S N2 H2B 109.1 . . ?
N1_4 N2 H2B 155.0 . . ?
C1_4 N2 H2C 46.3 . . ?
C2S N2 H2C 109.1 . . ?
C3S N2 H2C 109.1 . . ?
N1_4 N2 H2C 48.9 . . ?
H2B N2 H2C 107.8 . . ?
N2 C2S N1_4 52.3(9) . . ?
N2 C2S H2SA 109.5 . . ?
N1_4 C2S H2SA 106.2 . . ?
N2 C2S H2SB 109.5 . . ?
N1_4 C2S H2SB 61.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2 C2S H2SC 109.5 . . ?
N1_4 C2S H2SC 144.0 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1_4 C3S N2 38.6(13) . . ?
C1_4 C3S H3SA 77.8 . . ?
N2 C3S H3SA 109.5 . . ?
C1_4 C3S H3SB 143.1 . . ?
N2 C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1_4 C3S H3SC 101.2 . . ?
N2 C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C8 C7 C12 117.6(3) . . ?
C8 C7 C4 121.2(3) . . ?
C12 C7 C4 121.2(3) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C13 122.6(3) . . ?
C8 C9 C13 117.2(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C14 119.0(3) . . ?
C10 C11 C14 120.3(3) . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O5 C13 O4 125.2(3) . . ?
O5 C13 C9 120.0(3) . . ?
O4 C13 C9 114.9(3) . . ?
O6 C14 O7 124.9(3) . . ?
O6 C14 C11 117.4(3) . . ?
O7 C14 C11 117.7(3) . . ?
O9 C1B_1 O1B_1 127.7(10) . . ?
O9 C1B_1 C2B_1 117.1(12) . . ?
O1B_1 C1B_1 C2B_1 115.3(12) . . ?
C1B_1 C2B_1 H2BA_1 109.5 . . ?
C1B_1 C2B_1 H2BB_1 109.5 . . ?
H2BA_1 C2B_1 H2BB_1 109.5 . . ?
C1B_1 C2B_1 H2BC_1 109.5 . . ?
H2BA_1 C2B_1 H2BC_1 109.5 . . ?
H2BB_1 C2B_1 H2BC_1 109.5 . . ?
C1B_1 C2B_1 H2AA_1 73.8(12) . 4_556 ?
H2BA_1 C2B_1 H2AA_1 102.9 . 4_556 ?
H2BB_1 C2B_1 H2AA_1 143.5 . 4_556 ?
H2BC_1 C2B_1 H2AA_1 41.6 . 4_556 ?
O9 C1A_1 O9 138.8(13) . 4_556 ?
O9 C1A_1 C2A_1 110.6(6) . . ?
O9 C1A_1 C2A_1 110.6(6) 4_556 . ?
C1A_1 C2A_1 H2AA_1 109.5 . . ?
C1A_1 C2A_1 H2AB_1 109.5 . . ?
H2AA_1 C2A_1 H2AB_1 109.5 . . ?
C1A_1 C2A_1 H2AC_1 109.5 . . ?
H2AA_1 C2A_1 H2AC_1 109.5 . . ?
H2AB_1 C2A_1 H2AC_1 109.5 . . ?
C1A_1 C2A_1 H2AA_1 109.472(4) . 4_556 ?
H2AA_1 C2A_1 H2AA_1 141.1 . 4_556 ?
H2AB_1 C2A_1 H2AA_1 56.2 . 4_556 ?
H2AC_1 C2A_1 H2AA_1 56.3 . 4_556 ?
C1A_1 C2A_1 H2AB_1 109.474(3) . 4_556 ?
H2AA_1 C2A_1 H2AB_1 56.3 . 4_556 ?
H2AB_1 C2A_1 H2AB_1 141.1 . 4_556 ?
H2AC_1 C2A_1 H2AB_1 56.2 . 4_556 ?
H2AA_1 C2A_1 H2AB_1 109.5 4_556 4_556 ?
C1A_1 C2A_1 H2AC_1 109.472(6) . 4_556 ?
H2AA_1 C2A_1 H2AC_1 56.3 . 4_556 ?
H2AB_1 C2A_1 H2AC_1 56.2 . 4_556 ?
H2AC_1 C2A_1 H2AC_1 141.1 . 4_556 ?
H2AA_1 C2A_1 H2AC_1 109.5 4_556 4_556 ?
H2AB_1 C2A_1 H2AC_1 109.5 4_556 4_556 ?
C1_4 N1_4 C2_4 113.6(10) . . ?
C1_4 N1_4 N2 37.7(14) . . ?
C2_4 N1_4 N2 145(2) . . ?
C1_4 N1_4 C2S 88.9(17) . . ?
C2_4 N1_4 C2S 147(2) . . ?
N2 N1_4 C2S 51.2(8) . . ?
C1_4 N1_4 H1A_4 108.8 . . ?
C2_4 N1_4 H1A_4 108.8 . . ?
N2 N1_4 H1A_4 76.7 . . ?
C2S N1_4 H1A_4 38.2 . . ?
C1_4 N1_4 H1B_4 108.8 . . ?
C2_4 N1_4 H1B_4 108.8 . . ?
N2 N1_4 H1B_4 101.2 . . ?
C2S N1_4 H1B_4 84.6 . . ?
H1A_4 N1_4 H1B_4 107.7 . . ?
N2 C1_4 C3S 73(2) . . ?
N2 C1_4 N1_4 72.6(19) . . ?
C3S C1_4 N1_4 92.7(19) . . ?
N2 C1_4 H1C_4 44.6 . . ?
C3S C1_4 H1C_4 48.0 . . ?
N1_4 C1_4 H1C_4 109.5 . . ?
N2 C1_4 H1D_4 147.2 . . ?
C3S C1_4 H1D_4 74.0 . . ?
N1_4 C1_4 H1D_4 109.5 . . ?
H1C_4 C1_4 H1D_4 109.5 . . ?
N2 C1_4 H1E_4 99.9 . . ?
C3S C1_4 H1E_4 153.9 . . ?
N1_4 C1_4 H1E_4 109.5 . . ?
H1C_4 C1_4 H1E_4 109.5 . . ?
H1D_4 C1_4 H1E_4 109.5 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?

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
O1 P1 O2 Mn2 161.86(18) . . . 7_656 ?
O3 P1 O2 Mn2 36.1(2) . . . 7_656 ?
C1 P1 O2 Mn2 -81.9(2) . . . 7_656 ?
O1 P1 O2 Mn1 -12.1(3) . . . 5_656 ?
O3 P1 O2 Mn1 -137.85(18) . . . 5_656 ?
C1 P1 O2 Mn1 104.2(2) . . . 5_656 ?
O1 P1 O3 Mn1 0.6(2) . . . 4_556 ?
O2 P1 O3 Mn1 126.92(17) . . . 4_556 ?
C1 P1 O3 Mn1 -116.76(18) . . . 4_556 ?
O1 P1 O3 Mn2 -147.1(2) . . . 8_556 ?
O2 P1 O3 Mn2 -20.8(3) . . . 8_556 ?
C1 P1 O3 Mn2 95.5(2) . . . 8_556 ?
O1 P1 C1 C2A 130.0(5) . . . . ?
O2 P1 C1 C2A 9.9(5) . . . . ?
O3 P1 C1 C2A -109.9(5) . . . . ?
O1 P1 C1 C2 149.1(5) . . . . ?
O2 P1 C1 C2 29.0(5) . . . . ?
O3 P1 C1 C2 -90.8(5) . . . . ?
O1 P1 C1 C6 -27.9(5) . . . . ?
O2 P1 C1 C6 -147.9(5) . . . . ?
O3 P1 C1 C6 92.3(5) . . . . ?
O1 P1 C1 C6A -49.9(6) . . . . ?
O2 P1 C1 C6A -170.0(6) . . . . ?
O3 P1 C1 C6A 70.2(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 177.0(2) . . . . ?
C6A C1 C2A C3A 1.6(3) . . . . ?
P1 C1 C2A C3A -178.2(3) . . . . ?
C5A C4 C3A C2A -7.0(5) . . . . ?
C7 C4 C3A C2A 178.6(3) . . . . ?
C1 C2A C3A C4 2.8(3) . . . . ?
C3A C4 C5A C6A 6.8(7) . . . . ?
C7 C4 C5A C6A -178.9(5) . . . . ?
C4 C5A C6A C1 -2.3(7) . . . . ?
C2A C1 C6A C5A -1.9(6) . . . . ?
P1 C1 C6A C5A 178.0(4) . . . . ?
C1_4 N2 C2S N1_4 0(4) . . . . ?
C3S N2 C2S N1_4 -84.2(16) . . . . ?
C2S N2 C3S C1_4 143.5(18) . . . . ?
N1_4 N2 C3S C1_4 68.1(15) . . . . ?
C3A C4 C7 C8 21.8(7) . . . . ?
C5 C4 C7 C8 -175.9(5) . . . . ?
C3 C4 C7 C8 4.4(7) . . . . ?
C5A C4 C7 C8 -152.5(7) . . . . ?
C3A C4 C7 C12 -158.6(6) . . . . ?
C5 C4 C7 C12 3.6(7) . . . . ?
C3 C4 C7 C12 -176.1(5) . . . . ?
C5A C4 C7 C12 27.1(7) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C4 C7 C8 C9 -179.1(4) . . . . ?
C7 C8 C9 C10 -2.8(6) . . . . ?
C7 C8 C9 C13 -179.6(4) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C13 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C10 C11 C14 -176.6(3) . . . . ?
C10 C11 C12 C7 -2.6(6) . . . . ?
C14 C11 C12 C7 175.2(4) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C4 C7 C12 C11 -178.3(4) . . . . ?
Mn2 O5 C13 O4 -8.8(5) 3_665 . . . ?
Mn2 O5 C13 C9 170.5(2) 3_665 . . . ?
Mn2 O4 C13 O5 51.1(6) . . . . ?
Mn2 O4 C13 C9 -128.3(3) . . . . ?
C10 C9 C13 O5 43.2(5) . . . . ?
C8 C9 C13 O5 -140.1(4) . . . . ?
C10 C9 C13 O4 -137.3(4) . . . . ?
C8 C9 C13 O4 39.3(5) . . . . ?
Mn2 O6 C14 O7 31.8(6) 9_556 . . . ?
Mn2 O6 C14 C11 -149.0(3) 9_556 . . . ?
Mn1 O7 C14 O6 4.3(5) 6_556 . . . ?
Mn1 O7 C14 C11 -174.9(3) 6_556 . . . ?
C12 C11 C14 O6 -144.3(4) . . . . ?
C10 C11 C14 O6 33.4(5) . . . . ?
C12 C11 C14 O7 34.9(6) . . . . ?
C10 C11 C14 O7 -147.3(4) . . . . ?
Mn1 O9 C1B_1 O1B_1 -56.1(18) . . . . ?
Mn1 O9 C1B_1 C2B_1 124.9(12) . . . . ?
Mn1 O9 C1A_1 O9 10.3(2) . . . 4_556 ?
Mn1 O9 C1A_1 C2A_1 -169.7(2) . . . . ?
C2S N2 N1_4 C1_4 -180(2) . . . . ?
C3S N2 N1_4 C1_4 -67(2) . . . . ?
C1_4 N2 N1_4 C2_4 -44(5) . . . . ?
C2S N2 N1_4 C2_4 136(5) . . . . ?
C3S N2 N1_4 C2_4 -111(5) . . . . ?
C1_4 N2 N1_4 C2S 180(2) . . . . ?
C3S N2 N1_4 C2S 113.2(9) . . . . ?
N2 C2S N1_4 C1_4 0.1(15) . . . . ?
N2 C2S N1_4 C2_4 -134(4) . . . . ?
C2S N2 C1_4 C3S -98(3) . . . . ?
N1_4 N2 C1_4 C3S -98.4(16) . . . . ?
C2S N2 C1_4 N1_4 0(4) . . . . ?
C3S N2 C1_4 N1_4 98.4(17) . . . . ?
N2 C3S C1_4 N1_4 -70.9(19) . . . . ?
C2_4 N1_4 C1_4 N2 155(3) . . . . ?
C2S N1_4 C1_4 N2 -0.1(19) . . . . ?
C2_4 N1_4 C1_4 C3S -134(3) . . . . ?
N2 N1_4 C1_4 C3S 71(2) . . . . ?
C2S N1_4 C1_4 C3S 71.4(18) . . . . ?

_refine_diff_density_max         1.310
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.122


# start Validation Reply Form
_vrf_PLAT220_230721b_a_sq        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: This alert is generated because there are some high thermal
motions of C atoms from disorder ligand and coordinated acetate in the
structure at the room temperature.
;
# end Validation Reply Form

