# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2pnkyw
_database_code_depnum_ccdc_archive 'CCDC 2492429'
loop_
_audit_author_name
_audit_author_address
'Penghua Shan'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2025-09-30 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 N7 Ni O11 P, 5(H2 O), 2(O), C H4 O'
_chemical_formula_sum            'C23 H42 N7 Ni O19 P'
_chemical_formula_weight         810.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.90040(10)
_cell_length_b                   10.0094(2)
_cell_length_c                   13.4169(2)
_cell_angle_alpha                69.5870(10)
_cell_angle_beta                 85.8190(10)
_cell_angle_gamma                89.4590(10)
_cell_volume                     866.06(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      6.43
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20563
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.402
_diffrn_reflns_theta_min         6.432
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                6216
_reflns_number_total             6261
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.499
_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)+(0.1526P)²+2.0495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2263
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.98(5)
 0.02(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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
3. Restrained distances
 O4-H13b
 1.82 with sigma of 0.01
 H13a-O17
 1.93 with sigma of 0.01
 N3-H12a
 1.85 with sigma of 0.01
 O13-H14b
 1.8 with sigma of 0.01
 H2b-O14
 1.99 with sigma of 0.01
 H16a-O6
 1.92 with sigma of 0.01
 H16b-O9
 2.23 with sigma of 0.01
 O19-C20
 1.43 with sigma of 0.005
 O6-H16a
 1.91 with sigma of 0.001
 H12a-N3
 1.87 with sigma of 0.001
 H18d-O15
 1.95 with sigma of 0.001
 H19-H5_$1
 -2.15 with sigma of 0.02
 H19-O15_$2
 1.85 with sigma of 0.001
 H13a_$3-O17_$3
 1.98 with sigma of 0.001
 O17_$3-H13a_$3
 1.9 with sigma of 0.001
 H3a-H13b_$3
 2.12 with sigma of 0.01
 H13a_$3-O3 \\sim O3-H13b_$3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.005
Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(O18A)=Sof(H18c)=Sof(H18d)=1-FVAR(1)
 Sof(O18)=Sof(H18a)=Sof(H18b)=FVAR(1)
 Fixed X: Ni1(0.753922)
 Fixed Y: Ni1(0.446461)
 Fixed Z: Ni1(0.412395)
6.a Free rotating group:
 O12(H12a,H12b), O13(H13a,H13b), O14(H14a,H14b), O16(H16a,H16b), O18(H18a,
 H18b), O18A(H18c,H18d)
6.b Rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b)
6.c Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5a), C10(H10a)
6.d Secondary CH2 refined with riding coordinates:
 C7(H7c,H7d)
6.e Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C4(H4), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C21(H21), C24(H24)
6.f Tetrahedral OH refined with riding coordinates:
 O9(H9)
6.g X=CH2 refined with riding coordinates:
 N7(H7a,H7b)
6.h Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c)
6.i Idealised tetrahedral OH refined as rotating group:
 O10(H10), O19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ni1 Ni 0.753922 0.446460 0.412395 0.0120(3) Uani 1 1 d . . . . .
P1 P 0.5755(3) 0.6983(2) 0.50177(18) 0.0185(5) Uani 1 1 d . . . . .
O1 O 0.9606(9) 0.3188(6) 0.3703(5) 0.0205(11) Uani 1 1 d . . . . .
H1A H 0.908560 0.257650 0.339178 0.031 Uiso 1 1 d R U . . .
H1B H 1.052757 0.370754 0.315620 0.031 Uiso 1 1 d R U . . .
O2 O 0.5449(8) 0.3174(6) 0.3880(4) 0.0176(11) Uani 1 1 d . U . . .
H2A H 0.456347 0.370301 0.350398 0.026 Uiso 1 1 d R U . . .
H2B H 0.482479 0.268851 0.448695 0.026 Uiso 1 1 d DR U . . .
O9 O 0.0027(9) 0.9800(6) 0.4556(5) 0.0206(11) Uani 1 1 d D . . . .
H9 H -0.115497 0.989764 0.444031 0.031 Uiso 1 1 calc R U . . .
O5 O 0.7827(8) 0.7464(6) 0.5003(5) 0.0208(12) Uani 1 1 d . . . . .
O3 O 0.9809(8) 0.5697(6) 0.4259(5) 0.0187(11) Uani 1 1 d D . . . .
H3A H 1.061711 0.518744 0.476204 0.028 Uiso 1 1 d DR U . . .
H3B H 0.938979 0.639023 0.451807 0.028 Uiso 1 1 d R U . . .
O4 O 0.5596(8) 0.5692(6) 0.4670(6) 0.0238(13) Uani 1 1 d D . . . .
O8 O 0.3543(9) 1.0538(8) 0.2319(5) 0.0313(15) Uani 1 1 d . . . . .
O10 O -0.0754(9) 1.1445(7) 0.2525(5) 0.0256(13) Uani 1 1 d . . . . .
H10 H -0.151405 1.165071 0.203365 0.038 Uiso 1 1 calc R U . . .
O7 O 0.4718(11) 0.8189(7) 0.4103(6) 0.0348(17) Uani 1 1 d . . . . .
O6 O 0.4627(11) 0.6771(8) 0.6084(7) 0.0391(18) Uani 1 1 d D . . . .
O11 O 0.294(2) 0.6445(10) -0.0709(7) 0.071(3) Uani 1 1 d . U . . .
N3 N 0.2544(15) 0.6904(8) 0.1455(6) 0.0336(19) Uani 1 1 d D . . . .
N1 N 0.7537(9) 0.2989(7) 0.5718(5) 0.0146(12) Uani 1 1 d . U . . .
N2 N 0.7427(12) -0.4206(7) 1.2514(6) 0.0228(15) Uani 1 1 d . U . . .
N5 N 0.2337(17) 1.0436(10) -0.0476(8) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.222110 1.129527 -0.044078 0.053 Uiso 1 1 calc R U . . .
N4 N 0.2215(11) 0.9160(8) 0.1440(6) 0.0234(15) Uani 1 1 d . U . . .
N7 N 0.251(2) 1.1265(14) -0.2312(9) 0.060(3) Uani 1 1 d . U . . .
H7A H 0.241321 1.214393 -0.231541 0.072 Uiso 1 1 calc R U . . .
H7B H 0.261333 1.110370 -0.291740 0.072 Uiso 1 1 calc R U . . .
N6 N 0.265(2) 0.8843(12) -0.1417(8) 0.053(3) Uani 1 1 d . U . . .
C1 C 0.0127(11) 1.0132(8) 0.2628(7) 0.0183(15) Uani 1 1 d . . . . .
H1 H -0.082832 0.942354 0.256793 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2334(14) 0.7728(10) 0.2044(7) 0.0262(18) Uani 1 1 d . . . . .
H2 H 0.227101 0.737227 0.280113 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3025(11) 1.0374(8) 0.3423(6) 0.0160(14) Uani 1 1 d . . . . .
H3 H 0.284979 1.133471 0.348537 0.019 Uiso 1 1 calc R U . . .
C4 C 0.7514(12) 0.1574(9) 0.5928(6) 0.0181(15) Uani 1 1 d . . . . .
H4 H 0.751772 0.124456 0.534455 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1885(12) 1.0349(8) 0.1811(6) 0.0180(15) Uani 1 1 d . U . . .
H5A H 0.170068 1.123214 0.118416 0.022 Uiso 1 1 calc R U . . .
C6 C 0.259(2) 0.7853(11) 0.0421(8) 0.040(3) Uani 1 1 d . U . . .
C7 C 0.4660(12) 0.9614(8) 0.4087(6) 0.0180(15) Uani 1 1 d . U . . .
H7C H 0.591409 1.010834 0.377571 0.022 Uiso 1 1 calc R U . . .
H7D H 0.443442 0.961940 0.482304 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7522(14) 0.3438(9) 0.6554(7) 0.0244(18) Uani 1 1 d . U . . .
H8 H 0.750005 0.443339 0.642600 0.029 Uiso 1 1 calc R U . . .
C9 C 0.745(2) 0.1036(10) 0.7806(8) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.1083(12) 0.9575(8) 0.3682(6) 0.0165(15) Uani 1 1 d . U . . .
H10A H 0.132021 0.853191 0.386679 0.020 Uiso 1 1 calc R U . . .
C11 C 0.745(2) -0.1366(12) 0.9268(9) 0.044(3) Uani 1 1 d . U . . .
H11 H 0.745279 -0.179502 0.873771 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7487(14) 0.0567(9) 0.6948(7) 0.0254(18) Uani 1 1 d . U . . .
H12 H 0.749082 -0.042249 0.705528 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7239(19) -0.1808(10) 1.1232(8) 0.037(2) Uani 1 1 d . U . . .
H13 H 0.707210 -0.081993 1.110303 0.045 Uiso 1 1 calc R U . . .
C14 C 0.768(2) -0.3781(11) 1.0629(8) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.782896 -0.417401 1.007741 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7645(19) -0.4660(10) 1.1680(7) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.778337 -0.565436 1.182688 0.043 Uiso 1 1 calc R U . . .
C16 C 0.274(2) 0.7589(12) -0.0566(9) 0.047(3) Uani 1 1 d . U . . .
C17 C 0.740(2) 0.0052(12) 0.8935(9) 0.044(3) Uani 1 1 d . U . . .
H17 H 0.732872 0.047657 0.946853 0.053 Uiso 1 1 calc R U . . .
C18 C 0.250(2) 1.0178(12) -0.1389(8) 0.052(3) Uani 1 1 d . U . . .
C21 C 0.754(2) 0.2489(11) 0.7610(8) 0.039(2) Uani 1 1 d . U . . .
H21 H 0.760787 0.283748 0.818099 0.046 Uiso 1 1 calc R U . . .
C22 C 0.750(2) -0.2326(11) 1.0376(8) 0.044(3) Uani 1 1 d . U . . .
C23 C 0.2372(18) 0.9241(10) 0.0384(7) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.7231(16) -0.2783(10) 1.2267(7) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.707718 -0.242631 1.283752 0.036 Uiso 1 1 calc R U . . .
O12 O 0.2915(9) 0.4074(6) 0.2334(5) 0.0264(13) Uani 1 1 d G . . . .
H12A H 0.302088 0.494879 0.189069 0.040 Uiso 1 1 d DG U . . .
H12B H 0.328983 0.355934 0.195197 0.040 Uiso 1 1 d G U . . .
O13 O 0.2395(11) 0.4253(8) 0.5521(6) 0.0374(16) Uani 1 1 d DG . . . .
H13A H 0.280733 0.441039 0.606799 0.056 Uiso 1 1 d DG U . . .
H13B H 0.342646 0.435080 0.508628 0.056 Uiso 1 1 d DG U . . .
O14 O 0.2547(12) 0.1639(9) 0.5436(6) 0.0390(17) Uani 1 1 d DG . . . .
H14A H 0.156364 0.142923 0.514378 0.059 Uiso 1 1 d G U . . .
H14B H 0.236987 0.252200 0.538372 0.059 Uiso 1 1 d DG U . . .
O15 O 0.7461(15) 0.2225(10) 0.0709(7) 0.057(3) Uani 1 1 d D . . . .
O16 O 0.1913(15) 0.8300(10) 0.6696(7) 0.057(2) Uani 1 1 d G U . . .
H16A H 0.309081 0.805425 0.656640 0.085 Uiso 1 1 d DG U . . .
H16B H 0.147113 0.867340 0.605899 0.085 Uiso 1 1 d DG U . . .
O17 O 0.244(3) 0.4407(14) 0.7516(8) 0.093(5) Uani 1 1 d D . . . .
O19 O 0.056(3) 0.3115(15) 0.9464(14) 0.104(5) Uani 1 1 d D . . . .
H19 H -0.021069 0.248969 0.988326 0.156 Uiso 1 1 calc DR U . . .
C20 C -0.048(2) 0.443(2) 0.9000(14) 0.094(8) Uani 1 1 d D . . . .
H20A H -0.013700 0.481990 0.823017 0.140 Uiso 1 1 calc R U . . .
H20B H -0.013294 0.511598 0.932765 0.140 Uiso 1 1 calc R U . . .
H20C H -0.188641 0.422787 0.912721 0.140 Uiso 1 1 calc R U . . .
O18 O 0.367(3) 0.372(2) 0.053(2) 0.028(6) Uani 0.44(7) 1 d G U P A 1
H18A H 0.394427 0.462402 0.025347 0.043 Uiso 0.44(7) 1 d G U P A 1
H18B H 0.476099 0.332675 0.076107 0.043 Uiso 0.44(7) 1 d G U P A 1
O18A O 0.391(3) 0.341(3) 0.013(3) 0.061(12) Uani 0.56(7) 1 d G . P A 2
H18C H 0.392145 0.306748 -0.038476 0.092 Uiso 0.56(7) 1 d G U P A 2
H18D H 0.508348 0.329437 0.033382 0.092 Uiso 0.56(7) 1 d DG U 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
Ni1 O1 2.082(6) . ?
Ni1 O2 2.063(5) . ?
Ni1 O3 2.060(5) . ?
Ni1 O4 2.073(6) . ?
Ni1 N1 2.133(6) . ?
Ni1 N2 2.112(7) 1_564 ?
P1 O5 1.509(6) . ?
P1 O4 1.526(6) . ?
P1 O7 1.598(7) . ?
P1 O6 1.525(8) . ?
O1 H1A 0.9399 . ?
O1 H1B 0.9408 . ?
O2 H2A 0.8724 . ?
O2 H2B 0.8725 . ?
O9 H9 0.8400 . ?
O9 C10 1.419(9) . ?
O3 H3A 0.9147 . ?
O3 H3B 0.9141 . ?
O8 C3 1.449(9) . ?
O8 C5 1.420(10) . ?
O10 H10 0.8400 . ?
O10 C1 1.409(10) . ?
O7 C7 1.419(10) . ?
O11 C16 1.230(15) . ?
N3 C2 1.328(12) . ?
N3 C6 1.379(11) . ?
N1 C4 1.344(10) . ?
N1 C8 1.346(11) . ?
N2 C15 1.345(12) . ?
N2 C24 1.353(12) . ?
N5 H5 0.8800 . ?
N5 C18 1.334(15) . ?
N5 C23 1.343(13) . ?
N4 C2 1.384(11) . ?
N4 C5 1.451(10) . ?
N4 C23 1.387(12) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C18 1.332(16) . ?
N6 C16 1.376(16) . ?
N6 C18 1.353(15) . ?
C1 H1 1.0000 . ?
C1 C5 1.538(11) . ?
C1 C10 1.526(10) . ?
C2 H2 0.9500 . ?
C3 H3 1.0000 . ?
C3 C7 1.518(10) . ?
C3 C10 1.521(11) . ?
C4 H4 0.9500 . ?
C4 C12 1.386(12) . ?
C5 H5A 1.0000 . ?
C6 C16 1.434(15) . ?
C6 C23 1.381(14) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8 0.9500 . ?
C8 C21 1.404(14) . ?
C9 C12 1.385(13) . ?
C9 C17 1.490(14) . ?
C9 C21 1.386(14) . ?
C10 H10A 1.0000 . ?
C11 H11 0.9500 . ?
C11 C17 1.333(15) . ?
C11 C22 1.465(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C22 1.415(15) . ?
C13 C24 1.390(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(13) . ?
C14 C22 1.383(16) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
O12 H12A 0.8700 . ?
O12 H12B 0.8701 . ?
O13 H13A 0.8699 . ?
O13 H13B 0.8701 . ?
O14 H14A 0.8700 . ?
O14 H14B 0.8699 . ?
O16 H16A 0.8701 . ?
O16 H16B 0.8806 . ?
O19 H19 0.8400 . ?
O19 C20 1.450(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O18 H18A 0.8700 . ?
O18 H18B 0.8700 . ?
O18A H18C 0.8701 . ?
O18A H18D 0.8700 . ?

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 Ni1 N1 87.2(2) . . ?
O1 Ni1 N2 91.2(3) . 1_564 ?
O2 Ni1 O1 87.3(2) . . ?
O2 Ni1 O4 95.5(2) . . ?
O2 Ni1 N1 87.2(2) . . ?
O2 Ni1 N2 88.3(2) . 1_564 ?
O3 Ni1 O1 87.5(2) . . ?
O3 Ni1 O2 174.2(2) . . ?
O3 Ni1 O4 89.9(2) . . ?
O3 Ni1 N1 95.1(2) . . ?
O3 Ni1 N2 89.3(2) . 1_564 ?
O4 Ni1 O1 174.9(3) . . ?
O4 Ni1 N1 88.7(3) . . ?
O4 Ni1 N2 93.1(3) . 1_564 ?
N2 Ni1 N1 175.3(3) 1_564 . ?
O5 P1 O4 113.2(3) . . ?
O5 P1 O7 108.0(4) . . ?
O5 P1 O6 111.9(4) . . ?
O4 P1 O7 102.1(4) . . ?
O6 P1 O4 112.6(4) . . ?
O6 P1 O7 108.5(4) . . ?
Ni1 O1 H1A 113.5 . . ?
Ni1 O1 H1B 113.4 . . ?
H1A O1 H1B 100.7 . . ?
Ni1 O2 H2A 109.4 . . ?
Ni1 O2 H2B 109.7 . . ?
H2A O2 H2B 104.4 . . ?
C10 O9 H9 109.5 . . ?
Ni1 O3 H3A 112.1 . . ?
Ni1 O3 H3B 111.9 . . ?
H3A O3 H3B 102.0 . . ?
P1 O4 Ni1 135.5(3) . . ?
C5 O8 C3 110.8(6) . . ?
C1 O10 H10 109.5 . . ?
C7 O7 P1 120.5(5) . . ?
C2 N3 C6 103.9(8) . . ?
C4 N1 Ni1 121.4(5) . . ?
C4 N1 C8 117.3(7) . . ?
C8 N1 Ni1 121.3(5) . . ?
C15 N2 Ni1 124.5(6) . 1_546 ?
C15 N2 C24 115.7(8) . . ?
C24 N2 Ni1 119.7(6) . 1_546 ?
C18 N5 H5 123.7 . . ?
C18 N5 C23 112.6(9) . . ?
C23 N5 H5 123.7 . . ?
C2 N4 C5 128.1(7) . . ?
C2 N4 C23 106.0(7) . . ?
C23 N4 C5 125.8(7) . . ?
H7A N7 H7B 120.0 . . ?
C18 N7 H7A 120.0 . . ?
C18 N7 H7B 120.0 . . ?
C18 N6 C16 127.4(10) . . ?
O10 C1 H1 111.5 . . ?
O10 C1 C5 110.7(7) . . ?
O10 C1 C10 109.3(6) . . ?
C5 C1 H1 111.5 . . ?
C10 C1 H1 111.5 . . ?
C10 C1 C5 101.9(6) . . ?
N3 C2 N4 113.0(7) . . ?
N3 C2 H2 123.5 . . ?
N4 C2 H2 123.5 . . ?
O8 C3 H3 109.5 . . ?
O8 C3 C7 108.5(6) . . ?
O8 C3 C10 104.3(6) . . ?
C7 C3 H3 109.5 . . ?
C7 C3 C10 115.4(6) . . ?
C10 C3 H3 109.5 . . ?
N1 C4 H4 118.1 . . ?
N1 C4 C12 123.9(7) . . ?
C12 C4 H4 118.1 . . ?
O8 C5 N4 108.8(7) . . ?
O8 C5 C1 106.9(6) . . ?
O8 C5 H5A 109.1 . . ?
N4 C5 C1 113.9(7) . . ?
N4 C5 H5A 109.1 . . ?
C1 C5 H5A 109.1 . . ?
N3 C6 C16 129.8(10) . . ?
N3 C6 C23 111.9(9) . . ?
C23 C6 C16 118.3(9) . . ?
O7 C7 C3 108.7(6) . . ?
O7 C7 H7C 110.0 . . ?
O7 C7 H7D 110.0 . . ?
C3 C7 H7C 110.0 . . ?
C3 C7 H7D 110.0 . . ?
H7C C7 H7D 108.3 . . ?
N1 C8 H8 118.8 . . ?
N1 C8 C21 122.4(8) . . ?
C21 C8 H8 118.8 . . ?
C12 C9 C17 123.2(9) . . ?
C12 C9 C21 118.8(9) . . ?
C21 C9 C17 117.9(9) . . ?
O9 C10 C1 115.2(6) . . ?
O9 C10 C3 111.0(6) . . ?
O9 C10 H10A 109.1 . . ?
C1 C10 H10A 109.1 . . ?
C3 C10 C1 103.1(6) . . ?
C3 C10 H10A 109.1 . . ?
C17 C11 H11 117.0 . . ?
C17 C11 C22 126.0(10) . . ?
C22 C11 H11 117.0 . . ?
C4 C12 H12 120.7 . . ?
C9 C12 C4 118.5(8) . . ?
C9 C12 H12 120.7 . . ?
C22 C13 H13 120.9 . . ?
C24 C13 H13 120.9 . . ?
C24 C13 C22 118.3(9) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C22 119.8(10) . . ?
C22 C14 H14 120.1 . . ?
N2 C15 C14 124.4(10) . . ?
N2 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
O11 C16 N6 120.7(11) . . ?
O11 C16 C6 128.6(11) . . ?
N6 C16 C6 110.8(10) . . ?
C9 C17 H17 116.9 . . ?
C11 C17 C9 126.2(10) . . ?
C11 C17 H17 116.9 . . ?
N5 C18 N6 122.4(10) . . ?
N7 C18 N5 119.4(11) . . ?
N7 C18 N6 118.2(10) . . ?
C8 C21 H21 120.5 . . ?
C9 C21 C8 118.9(9) . . ?
C9 C21 H21 120.5 . . ?
C13 C22 C11 121.2(10) . . ?
C14 C22 C11 121.2(10) . . ?
C14 C22 C13 117.5(9) . . ?
N5 C23 N4 126.2(9) . . ?
N5 C23 C6 128.5(9) . . ?
C6 C23 N4 105.3(8) . . ?
N2 C24 C13 124.2(9) . . ?
N2 C24 H24 117.9 . . ?
C13 C24 H24 117.9 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 104.5 . . ?
H14A O14 H14B 104.5 . . ?
H16A O16 H16B 103.9 . . ?
C20 O19 H19 109.5 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H18A O18 H18B 104.5 . . ?
H18C O18A H18D 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
Ni1 N1 C4 C12 -179.1(7) . . . . ?
Ni1 N1 C8 C21 -179.4(8) . . . . ?
Ni1 N2 C15 C14 -176.1(11) 1_546 . . . ?
Ni1 N2 C24 C13 176.6(9) 1_546 . . . ?
P1 O7 C7 C3 -159.5(6) . . . . ?
O5 P1 O4 Ni1 -2.7(7) . . . . ?
O5 P1 O7 C7 -56.5(8) . . . . ?
O4 P1 O7 C7 -176.0(7) . . . . ?
O8 C3 C7 O7 -68.2(9) . . . . ?
O8 C3 C10 O9 -157.4(6) . . . . ?
O8 C3 C10 C1 -33.5(7) . . . . ?
O10 C1 C5 O8 91.9(7) . . . . ?
O10 C1 C5 N4 -147.9(6) . . . . ?
O10 C1 C10 O9 38.7(9) . . . . ?
O10 C1 C10 C3 -82.4(7) . . . . ?
O7 P1 O4 Ni1 113.1(6) . . . . ?
O6 P1 O4 Ni1 -130.8(6) . . . . ?
O6 P1 O7 C7 65.0(8) . . . . ?
N3 C6 C16 O11 -3(3) . . . . ?
N3 C6 C16 N6 177.2(13) . . . . ?
N3 C6 C23 N5 -179.6(12) . . . . ?
N3 C6 C23 N4 1.2(15) . . . . ?
N1 C4 C12 C9 0.9(15) . . . . ?
N1 C8 C21 C9 -3.9(18) . . . . ?
C2 N3 C6 C16 -178.1(14) . . . . ?
C2 N3 C6 C23 -1.3(14) . . . . ?
C2 N4 C5 O8 68.6(11) . . . . ?
C2 N4 C5 C1 -50.5(12) . . . . ?
C2 N4 C23 N5 -179.8(12) . . . . ?
C2 N4 C23 C6 -0.5(13) . . . . ?
C3 O8 C5 N4 -119.8(7) . . . . ?
C3 O8 C5 C1 3.6(9) . . . . ?
C4 N1 C8 C21 1.8(14) . . . . ?
C5 O8 C3 C7 142.4(7) . . . . ?
C5 O8 C3 C10 18.8(9) . . . . ?
C5 N4 C2 N3 176.6(9) . . . . ?
C5 N4 C23 N5 3.3(18) . . . . ?
C5 N4 C23 C6 -177.5(10) . . . . ?
C5 C1 C10 O9 155.9(6) . . . . ?
C5 C1 C10 C3 34.7(7) . . . . ?
C6 N3 C2 N4 0.9(12) . . . . ?
C7 C3 C10 O9 83.7(8) . . . . ?
C7 C3 C10 C1 -152.4(6) . . . . ?
C8 N1 C4 C12 -0.3(13) . . . . ?
C10 C1 C5 O8 -24.2(8) . . . . ?
C10 C1 C5 N4 95.9(7) . . . . ?
C10 C3 C7 O7 48.4(9) . . . . ?
C12 C9 C17 C11 2(2) . . . . ?
C12 C9 C21 C8 4(2) . . . . ?
C15 N2 C24 C13 0.2(16) . . . . ?
C15 C14 C22 C11 -177.3(13) . . . . ?
C15 C14 C22 C13 -2(2) . . . . ?
C16 N6 C18 N5 -2(3) . . . . ?
C16 N6 C18 N7 177.3(15) . . . . ?
C16 C6 C23 N5 -2(2) . . . . ?
C16 C6 C23 N4 178.3(12) . . . . ?
C17 C9 C12 C4 179.4(12) . . . . ?
C17 C9 C21 C8 -177.9(12) . . . . ?
C17 C11 C22 C13 9(2) . . . . ?
C17 C11 C22 C14 -175.7(14) . . . . ?
C18 N5 C23 N4 -179.2(12) . . . . ?
C18 N5 C23 C6 2(2) . . . . ?
C18 N6 C16 O11 -178.0(16) . . . . ?
C18 N6 C16 C6 2(2) . . . . ?
C21 C9 C12 C4 -3.0(19) . . . . ?
C21 C9 C17 C11 -175.2(14) . . . . ?
C22 C11 C17 C9 176.6(15) . . . . ?
C22 C13 C24 N2 -1.2(18) . . . . ?
C22 C14 C15 N2 1(2) . . . . ?
C23 N5 C18 N7 -179.1(13) . . . . ?
C23 N5 C18 N6 1(2) . . . . ?
C23 N4 C2 N3 -0.3(12) . . . . ?
C23 N4 C5 O8 -115.1(10) . . . . ?
C23 N4 C5 C1 125.8(10) . . . . ?
C23 C6 C16 O11 -179.8(16) . . . . ?
C23 C6 C16 N6 1(2) . . . . ?
C24 N2 C15 C14 0.1(18) . . . . ?
C24 C13 C22 C11 177.6(12) . . . . ?
C24 C13 C22 C14 1.8(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.278 0.676 0.758 18.2 9.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.98(5)
2 0.02(5)

# start Validation Reply Form
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check 
RESPONSE: These are oxygen atoms of water molecules. Attempts to locate and refine the hydrogen atoms attached to these water molecules were unfruitful
;
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H14      ..H20B     .       1.94 Ang.  
RESPONSE: The position of the placed methyl protons may not be optimal.
;
_vrf_PLAT417_1                   
;
PROBLEM: Short Inter D-H..H-D       H2B      ..H14B     .       1.98 Ang.  
RESPONSE: The position of the placed methyl protons may not be optimal.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O18A     --H18C     .     Please Check 
RESPONSE: This problem may arise from the disordered nature of O18A and H18C atoms.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O6       ..O17      .       2.84 Ang.  
RESPONSE: This is a normal hydrogen bond distance. However, in this structure water-bound H atoms could not be localized
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2475678'
loop_
_audit_author_name
_audit_author_address
'Penghua Shan'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 Mn N7 O11 P, 9(H2 O)'
_chemical_formula_sum            'C22 H46 Mn N7 O20 P'
_chemical_formula_weight         814.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.0184(4)
_cell_length_b                   10.1341(6)
_cell_length_c                   13.6387(8)
_cell_angle_alpha                70.336(2)
_cell_angle_beta                 88.826(2)
_cell_angle_gamma                88.080(2)
_cell_volume                     912.93(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.838
_cell_measurement_theta_min      2.904
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8287.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.1303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12624
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.370
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                5611
_reflns_number_total             10000
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      0.977
_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)+(0.0990P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O29(H29A,H29B), O33(H33A,H33B), O31(H31A,H31B), O30(H30A,H30B), O35(H35A,
 H35B), O13(H13A,H13B), O34(H34A,H34B), O37(H37A,H37B), O32(H32A,H32B)
2.b Free rotating group:
 O36(H36A,H36B)
2.c Rotating group:
 O28(H28A,H28B), O27(H27A,H27B), N6(H6A,H6B)
2.d Ternary CH refined with riding coordinates:
 C40(H40), C38(H38), C39(H39), C41(H41)
2.e Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.f Aromatic/amide H refined with riding coordinates:
 N5(H5), C30(H30), C37(H37), C20(H20), C26(H26), C31(H31), C29(H29), C28(H28),
 C21(H21A), C25(H25), C23(H23), C24(H24)
2.g Idealised tetrahedral OH refined as rotating group:
 O22(H22), O21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.91283(13) 0.19812(10) 0.72544(8) 0.0268(3) Uani 1 1 d . . . . .
P1 P 0.7627(3) 0.4643(2) 0.81191(16) 0.0319(5) Uani 1 1 d . . . . .
O28 O 1.1284(9) 0.0603(6) 0.6821(5) 0.0365(14) Uani 1 1 d . . . . .
H28A H 1.073186 0.010107 0.652546 0.055 Uiso 1 1 d R U . . .
H28B H 1.203706 0.110417 0.635336 0.055 Uiso 1 1 d R U . . .
O26 O 0.7430(9) 0.3295(6) 0.7857(5) 0.0345(14) Uani 1 1 d . . . . .
O22 O 0.1874(9) 0.7304(7) 0.7629(5) 0.0400(15) Uani 1 1 d . . . . .
H22 H 0.115708 0.666455 0.792120 0.060 Uiso 1 1 calc R U . . .
O27 O 0.6901(9) 0.0703(6) 0.6965(5) 0.0423(16) Uani 1 1 d . . . . .
H27A H 0.634375 0.091132 0.635078 0.063 Uiso 1 1 d R U . . .
H27B H 0.654871 -0.009626 0.741259 0.063 Uiso 1 1 d R U . . .
O19 O 0.4519(12) 0.3989(8) 0.2423(5) 0.063(2) Uani 1 1 d . . . . .
O29 O 1.1565(9) 0.3195(6) 0.7407(5) 0.0384(14) Uani 1 1 d . . . . .
H29A H 1.127788 0.407514 0.708212 0.058 Uiso 1 1 d R U . . .
H29B H 1.161848 0.329444 0.802632 0.058 Uiso 1 1 d R U . . .
O23 O 0.6552(10) 0.5777(6) 0.7163(5) 0.0444(16) Uani 1 1 d . . . . .
O33 O 0.4283(10) 0.1557(7) 0.5444(5) 0.0496(17) Uani 1 1 d . . . . .
H33A H 0.447845 0.240891 0.508880 0.074 Uiso 1 1 d R U . . .
H33B H 0.400315 0.138721 0.489560 0.074 Uiso 1 1 d R U . . .
O20 O 0.4964(8) 0.7946(6) 0.5412(4) 0.0398(14) Uani 1 1 d . . . . .
O31 O 0.4184(10) -0.0710(8) 0.8509(5) 0.0532(19) Uani 1 1 d . . . . .
H31A H 0.448209 0.006543 0.856726 0.080 Uiso 1 1 d R U . . .
H31B H 0.357400 -0.058907 0.795156 0.080 Uiso 1 1 d R U . . .
N8 N 0.3510(10) 0.6594(7) 0.4556(5) 0.0320(15) Uani 1 1 d . . . . .
N7 N 0.3706(11) 0.7883(8) 0.2707(6) 0.0379(18) Uani 1 1 d . . . . .
O25 O 0.6617(12) 0.4597(7) 0.9111(5) 0.062(2) Uani 1 1 d . . . . .
O21 O 0.0739(10) 0.8863(7) 0.5681(5) 0.0502(18) Uani 1 1 d . . . . .
H21 H 0.020854 0.917255 0.511622 0.075 Uiso 1 1 calc R U . . .
N9 N 0.3946(11) 0.4409(7) 0.4535(6) 0.0387(17) Uani 1 1 d . . . . .
N2 N 0.9198(11) 1.0304(8) -0.1083(5) 0.0375(18) Uani 1 1 d . . . . .
O30 O 0.4346(9) 0.1861(7) 0.8745(6) 0.0520(18) Uani 1 1 d . . . . .
H30A H 0.367565 0.169497 0.929754 0.078 Uiso 1 1 d R U . . .
H30B H 0.554055 0.197707 0.866594 0.078 Uiso 1 1 d R U . . .
N6 N 0.3952(13) 0.8753(10) 0.0907(7) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.354295 0.849671 0.040803 0.064 Uiso 1 1 d R U . . .
H6B H 0.323190 0.943401 0.096093 0.064 Uiso 1 1 d R U . . .
O24 O 0.9673(9) 0.5050(7) 0.8087(6) 0.0486(17) Uani 1 1 d . . . . .
N3 N 0.8855(11) 0.3344(7) 0.5549(6) 0.0333(16) Uani 1 1 d . . . . .
N5 N 0.4154(12) 0.6359(9) 0.1748(6) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.426253 0.631270 0.113145 0.055 Uiso 1 1 calc R U . . .
O36 O 0.4227(16) 0.6211(10) -0.0265(6) 0.083(3) Uani 1 1 d G . . . .
H36A H 0.537787 0.608261 -0.042578 0.125 Uiso 1 1 d G U . . .
H36B H 0.377380 0.682244 -0.080899 0.125 Uiso 1 1 d G U . . .
C36 C 0.3910(12) 0.7665(10) 0.1826(7) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.9185(15) 0.2871(10) 0.4739(7) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.939116 0.191221 0.488710 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2760(12) 0.7049(8) 0.6788(6) 0.0300(18) Uani 1 1 d . . . . .
H40 H 0.305683 0.604331 0.697393 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3707(12) 0.6689(9) 0.3537(6) 0.0330(18) Uani 1 1 d . . . . .
C32 C 0.4244(13) 0.5085(9) 0.2586(7) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.3656(14) 0.5182(9) 0.5116(7) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.355639 0.481972 0.583756 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8975(13) 0.5158(11) 0.3465(7) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.3226(14) 0.7746(9) 0.4954(7) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.292258 0.859948 0.436864 0.046 Uiso 1 1 calc R U . . .
O35 O 0.6730(16) 0.2981(10) 0.1108(7) 0.095(3) Uani 1 1 d . . . . .
H35A H 0.598310 0.323971 0.166673 0.142 Uiso 1 1 d R U . . .
H35B H 0.690770 0.371271 0.042423 0.142 Uiso 1 1 d R U . . .
C22 C 0.8994(15) 0.8380(11) 0.0922(7) 0.048(3) Uani 1 1 d . . . . .
O13 O 0.8511(17) 0.9454(13) 0.4008(9) 0.118(4) Uani 1 1 d . . . . .
H13A H 0.785117 1.018833 0.369533 0.177 Uiso 1 1 d R U . . .
H13B H 0.761817 0.899643 0.439043 0.177 Uiso 1 1 d R U . . .
C20 C 0.9240(15) 0.8916(10) -0.0913(8) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.933188 0.860827 -0.148324 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8916(15) 0.7401(11) 0.2023(7) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.875348 0.781728 0.253301 0.057 Uiso 1 1 calc R U . . .
C39 C 0.4592(12) 0.7854(8) 0.6485(6) 0.0319(18) Uani 1 1 d . . . . .
H39 H 0.436950 0.880148 0.651154 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9235(16) 0.3717(10) 0.3715(7) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.944052 0.333022 0.319142 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8552(14) 0.4718(9) 0.5317(7) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.829441 0.506560 0.585721 0.048 Uiso 1 1 calc R U . . .
O34 O 0.3437(17) 1.1770(11) 0.0744(8) 0.105(3) Uani 1 1 d . . . . .
H34A H 0.276076 1.251345 0.048122 0.157 Uiso 1 1 d R U . . .
H34B H 0.449956 1.192465 0.096652 0.157 Uiso 1 1 d R U . . .
C28 C 0.8602(15) 0.5665(10) 0.4297(8) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.839131 0.661860 0.416847 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3953(13) 0.5352(9) 0.3530(7) 0.035(2) Uani 1 1 d . . . . .
C42 C 0.6317(13) 0.7204(8) 0.7120(7) 0.0342(19) Uani 1 1 d . . . . .
H42A H 0.743906 0.772100 0.680630 0.041 Uiso 1 1 calc R U . . .
H42B H 0.616214 0.724131 0.781819 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9152(15) 0.7930(10) 0.0073(8) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.919852 0.697741 0.016397 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9044(15) 0.6071(11) 0.2345(8) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.919307 0.563191 0.184827 0.061 Uiso 1 1 calc R U . . .
C23 C 0.8948(17) 0.9782(11) 0.0746(8) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.883876 1.012036 0.130011 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1654(12) 0.7546(9) 0.5781(7) 0.0363(19) Uani 1 1 d . . . . .
H41 H 0.073808 0.685294 0.574921 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9065(16) 1.0698(10) -0.0260(8) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.904907 1.165309 -0.036231 0.059 Uiso 1 1 calc R U . . .
O37 O 1.114(2) 0.4335(16) 0.0177(11) 0.157(6) Uani 1 1 d . . . . .
H37A H 1.203660 0.486330 0.020855 0.236 Uiso 1 1 d R U . . .
H37B H 1.070870 0.484860 -0.040985 0.236 Uiso 1 1 d R U . . .
O32 O 0.472(3) 1.1082(14) 0.3552(10) 0.188(8) Uani 1 1 d . . . . .
H32A H 0.367177 1.144684 0.326712 0.282 Uiso 1 1 d R U . . .
H32B H 0.554397 1.168845 0.326232 0.282 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O28 2.228(6) . ?
Mn2 O26 2.111(6) . ?
Mn2 O27 2.187(6) . ?
Mn2 O29 2.193(6) . ?
Mn2 N2 2.332(7) 1_546 ?
Mn2 N3 2.279(7) . ?
P1 O26 1.535(6) . ?
P1 O23 1.601(6) . ?
P1 O25 1.502(7) . ?
P1 O24 1.503(7) . ?
O28 H28A 0.8546 . ?
O28 H28B 0.8546 . ?
O22 H22 0.8200 . ?
O22 C40 1.389(10) . ?
O27 H27A 0.8878 . ?
O27 H27B 0.8739 . ?
O19 C32 1.212(11) . ?
O29 H29A 0.8708 . ?
O29 H29B 0.8860 . ?
O23 C42 1.431(9) . ?
O33 H33A 0.8500 . ?
O33 H33B 0.8500 . ?
O20 C38 1.432(11) . ?
O20 C39 1.455(10) . ?
O31 H31A 0.8496 . ?
O31 H31B 0.8502 . ?
N8 C35 1.365(10) . ?
N8 C37 1.379(10) . ?
N8 C38 1.450(11) . ?
N7 C36 1.298(12) . ?
N7 C35 1.350(10) . ?
O21 H21 0.8200 . ?
O21 C41 1.427(10) . ?
N9 C37 1.297(11) . ?
N9 C34 1.382(11) . ?
N2 C20 1.346(12) . ?
N2 C24 1.313(12) . ?
O30 H30A 0.8497 . ?
O30 H30B 0.8503 . ?
N6 H6A 0.8634 . ?
N6 H6B 0.8636 . ?
N6 C36 1.363(12) . ?
N3 C30 1.358(12) . ?
N3 C29 1.331(11) . ?
N5 H5 0.8600 . ?
N5 C36 1.367(13) . ?
N5 C32 1.408(12) . ?
O36 H36A 0.8499 . ?
O36 H36B 0.8501 . ?
C30 H30 0.9300 . ?
C30 C31 1.371(13) . ?
C40 H40 0.9800 . ?
C40 C39 1.520(11) . ?
C40 C41 1.514(12) . ?
C35 C34 1.363(12) . ?
C32 C34 1.412(12) . ?
C37 H37 0.9300 . ?
C27 C31 1.390(14) . ?
C27 C28 1.410(14) . ?
C27 C25 1.497(13) . ?
C38 H38 0.9800 . ?
C38 C41 1.531(13) . ?
O35 H35A 1.0166 . ?
O35 H35B 0.9857 . ?
C22 C26 1.496(13) . ?
C22 C21 1.381(15) . ?
C22 C23 1.359(15) . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8502 . ?
C20 H20 0.9300 . ?
C20 C21 1.381(14) . ?
C26 H26 0.9300 . ?
C26 C25 1.270(14) . ?
C39 H39 0.9800 . ?
C39 C42 1.501(12) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.400(13) . ?
O34 H34A 0.8500 . ?
O34 H34B 0.8497 . ?
C28 H28 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C21 H21A 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.375(13) . ?
C41 H41 0.9800 . ?
C24 H24 0.9300 . ?
O37 H37A 0.8499 . ?
O37 H37B 0.8497 . ?
O32 H32A 0.8500 . ?
O32 H32B 0.8501 . ?

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
O28 Mn2 N2 86.0(3) . 1_546 ?
O28 Mn2 N3 90.2(3) . . ?
O26 Mn2 O28 170.1(2) . . ?
O26 Mn2 O27 99.4(2) . . ?
O26 Mn2 O29 86.9(2) . . ?
O26 Mn2 N2 88.8(3) . 1_546 ?
O26 Mn2 N3 96.1(2) . . ?
O27 Mn2 O28 88.4(2) . . ?
O27 Mn2 O29 173.2(3) . . ?
O27 Mn2 N2 84.6(3) . 1_546 ?
O27 Mn2 N3 86.9(2) . . ?
O29 Mn2 O28 85.6(2) . . ?
O29 Mn2 N2 98.2(3) . 1_546 ?
O29 Mn2 N3 89.9(2) . . ?
N3 Mn2 N2 170.7(3) . 1_546 ?
O26 P1 O23 101.7(3) . . ?
O25 P1 O26 113.1(4) . . ?
O25 P1 O23 108.6(4) . . ?
O25 P1 O24 113.0(5) . . ?
O24 P1 O26 111.7(4) . . ?
O24 P1 O23 108.0(4) . . ?
Mn2 O28 H28A 109.6 . . ?
Mn2 O28 H28B 109.7 . . ?
H28A O28 H28B 104.3 . . ?
P1 O26 Mn2 138.6(4) . . ?
C40 O22 H22 109.5 . . ?
Mn2 O27 H27A 122.4 . . ?
Mn2 O27 H27B 124.1 . . ?
H27A O27 H27B 113.2 . . ?
Mn2 O29 H29A 107.3 . . ?
Mn2 O29 H29B 113.0 . . ?
H29A O29 H29B 94.2 . . ?
C42 O23 P1 120.7(5) . . ?
H33A O33 H33B 90.7 . . ?
C38 O20 C39 109.2(6) . . ?
H31A O31 H31B 111.6 . . ?
C35 N8 C37 105.3(7) . . ?
C35 N8 C38 126.8(7) . . ?
C37 N8 C38 127.8(7) . . ?
C36 N7 C35 113.2(8) . . ?
C41 O21 H21 109.5 . . ?
C37 N9 C34 104.3(7) . . ?
C20 N2 Mn2 123.0(7) . 1_564 ?
C24 N2 Mn2 119.9(6) . 1_564 ?
C24 N2 C20 116.9(8) . . ?
H30A O30 H30B 128.8 . . ?
H6A N6 H6B 109.1 . . ?
C36 N6 H6A 110.5 . . ?
C36 N6 H6B 109.1 . . ?
C30 N3 Mn2 124.1(6) . . ?
C29 N3 Mn2 118.7(6) . . ?
C29 N3 C30 116.8(8) . . ?
C36 N5 H5 117.0 . . ?
C36 N5 C32 125.9(8) . . ?
C32 N5 H5 117.0 . . ?
H36A O36 H36B 104.5 . . ?
N7 C36 N6 121.1(9) . . ?
N7 C36 N5 123.4(8) . . ?
N6 C36 N5 115.5(8) . . ?
N3 C30 H30 117.9 . . ?
N3 C30 C31 124.1(9) . . ?
C31 C30 H30 117.9 . . ?
O22 C40 H40 109.2 . . ?
O22 C40 C39 110.9(7) . . ?
O22 C40 C41 115.5(7) . . ?
C39 C40 H40 109.2 . . ?
C41 C40 H40 109.2 . . ?
C41 C40 C39 102.5(7) . . ?
N7 C35 N8 126.2(8) . . ?
N7 C35 C34 127.3(8) . . ?
C34 C35 N8 106.5(7) . . ?
O19 C32 N5 120.1(9) . . ?
O19 C32 C34 130.6(9) . . ?
N5 C32 C34 109.4(8) . . ?
N8 C37 H37 123.4 . . ?
N9 C37 N8 113.3(7) . . ?
N9 C37 H37 123.4 . . ?
C31 C27 C28 117.0(8) . . ?
C31 C27 C25 119.0(9) . . ?
C28 C27 C25 124.0(9) . . ?
O20 C38 N8 108.9(7) . . ?
O20 C38 H38 108.5 . . ?
O20 C38 C41 107.2(7) . . ?
N8 C38 H38 108.5 . . ?
N8 C38 C41 115.1(7) . . ?
C41 C38 H38 108.5 . . ?
H35A O35 H35B 118.2 . . ?
C21 C22 C26 123.3(10) . . ?
C23 C22 C26 118.6(9) . . ?
C23 C22 C21 118.1(9) . . ?
H13A O13 H13B 97.0 . . ?
N2 C20 H20 118.7 . . ?
N2 C20 C21 122.6(10) . . ?
C21 C20 H20 118.7 . . ?
C22 C26 H26 116.1 . . ?
C25 C26 C22 127.8(11) . . ?
C25 C26 H26 116.1 . . ?
O20 C39 C40 105.0(6) . . ?
O20 C39 H39 109.0 . . ?
O20 C39 C42 108.5(7) . . ?
C40 C39 H39 109.0 . . ?
C42 C39 C40 116.2(7) . . ?
C42 C39 H39 109.0 . . ?
C30 C31 C27 119.5(9) . . ?
C30 C31 H31 120.2 . . ?
C27 C31 H31 120.2 . . ?
N3 C29 H29 118.5 . . ?
N3 C29 C28 123.0(9) . . ?
C28 C29 H29 118.5 . . ?
H34A O34 H34B 112.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(9) . . ?
C29 C28 H28 120.3 . . ?
N9 C34 C32 128.6(8) . . ?
C35 C34 N9 110.5(7) . . ?
C35 C34 C32 120.8(8) . . ?
O23 C42 C39 109.4(7) . . ?
O23 C42 H42A 109.8 . . ?
O23 C42 H42B 109.8 . . ?
C39 C42 H42A 109.8 . . ?
C39 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C22 C21 C20 119.0(9) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C27 C25 H25 117.6 . . ?
C26 C25 C27 124.8(11) . . ?
C26 C25 H25 117.6 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(10) . . ?
C24 C23 H23 120.3 . . ?
O21 C41 C40 108.7(7) . . ?
O21 C41 C38 109.9(7) . . ?
O21 C41 H41 111.7 . . ?
C40 C41 C38 102.7(7) . . ?
C40 C41 H41 111.7 . . ?
C38 C41 H41 111.7 . . ?
N2 C24 C23 123.9(9) . . ?
N2 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
H37A O37 H37B 97.1 . . ?
H32A O32 H32B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O28 H28A O21 0.85 1.97 2.755(8) 152.7 1_645 yes
O28 H28B O33 0.85 1.95 2.765(9) 158.0 1_655 yes
O22 H22 O24 0.82 1.92 2.690(9) 157.0 1_455 yes
O27 H27A O33 0.89 1.87 2.696(9) 153.0 . yes
O27 H27B O31 0.87 2.17 2.847(10) 133.8 . yes
O33 H33A N9 0.85 1.94 2.739(9) 157.0 . yes
O33 H33B O32 0.85 2.01 2.788(16) 152.0 1_545 yes
O31 H31A O30 0.85 1.91 2.737(10) 162.8 . yes
O21 H21 O13 0.82 1.88 2.679(12) 163.3 1_455 yes
O30 H30A O34 0.85 2.00 2.758(13) 147.6 1_546 yes
O30 H30B O26 0.85 1.96 2.681(9) 142.4 . yes
N5 H5 O36 0.86 1.94 2.799(11) 174.2 . yes
O36 H36A O25 0.85 1.99 2.628(11) 131.4 1_554 yes
O35 H35A O19 1.02 1.77 2.771(12) 168.3 . yes
O35 H35B O25 0.99 1.72 2.665(11) 158.3 1_554 yes
O34 H34A O37 0.85 2.06 2.89(2) 167.2 1_465 yes
O34 H34B O35 0.85 1.97 2.782(17) 158.5 1_565 yes
O37 H37A O36 0.85 2.04 2.85(2) 159.5 1_655 yes
O37 H37B O24 0.85 2.13 2.897(14) 149.7 1_554 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 N2 C20 C21 -175.5(8) 1_564 . . . ?
Mn2 N2 C24 C23 174.9(9) 1_564 . . . ?
Mn2 N3 C30 C31 -172.2(8) . . . . ?
Mn2 N3 C29 C28 171.7(8) . . . . ?
P1 O23 C42 C39 -153.8(6) . . . . ?
O26 P1 O23 C42 177.1(7) . . . . ?
O22 C40 C39 O20 -158.7(6) . . . . ?
O22 C40 C39 C42 81.5(9) . . . . ?
O22 C40 C41 O21 39.0(10) . . . . ?
O22 C40 C41 C38 155.4(7) . . . . ?
O19 C32 C34 N9 1.5(18) . . . . ?
O19 C32 C34 C35 178.6(11) . . . . ?
O23 P1 O26 Mn2 103.6(6) . . . . ?
O20 C38 C41 O21 92.6(8) . . . . ?
O20 C38 C41 C40 -23.0(8) . . . . ?
O20 C39 C42 O23 -66.6(8) . . . . ?
N8 C35 C34 N9 -1.0(10) . . . . ?
N8 C35 C34 C32 -178.6(8) . . . . ?
N8 C38 C41 O21 -146.1(7) . . . . ?
N8 C38 C41 C40 98.4(8) . . . . ?
N7 C35 C34 N9 177.4(8) . . . . ?
N7 C35 C34 C32 -0.2(15) . . . . ?
O25 P1 O26 Mn2 -140.1(6) . . . . ?
O25 P1 O23 C42 57.5(8) . . . . ?
N2 C20 C21 C22 0.7(16) . . . . ?
O24 P1 O26 Mn2 -11.4(7) . . . . ?
O24 P1 O23 C42 -65.3(7) . . . . ?
N3 C30 C31 C27 1.4(17) . . . . ?
N3 C29 C28 C27 0.5(16) . . . . ?
N5 C32 C34 N9 -179.3(9) . . . . ?
N5 C32 C34 C35 -2.1(13) . . . . ?
C36 N7 C35 N8 -179.7(8) . . . . ?
C36 N7 C35 C34 2.2(14) . . . . ?
C36 N5 C32 O19 -177.9(9) . . . . ?
C36 N5 C32 C34 2.7(13) . . . . ?
C30 N3 C29 C28 -1.4(15) . . . . ?
C40 C39 C42 O23 51.3(9) . . . . ?
C35 N8 C37 N9 0.8(11) . . . . ?
C35 N8 C38 O20 -105.8(9) . . . . ?
C35 N8 C38 C41 133.8(9) . . . . ?
C35 N7 C36 N6 -179.7(8) . . . . ?
C35 N7 C36 N5 -1.7(13) . . . . ?
C32 N5 C36 N7 -0.9(15) . . . . ?
C32 N5 C36 N6 177.2(9) . . . . ?
C37 N8 C35 N7 -178.3(8) . . . . ?
C37 N8 C35 C34 0.2(10) . . . . ?
C37 N8 C38 O20 73.5(11) . . . . ?
C37 N8 C38 C41 -46.9(12) . . . . ?
C37 N9 C34 C35 1.4(11) . . . . ?
C37 N9 C34 C32 178.8(10) . . . . ?
C38 O20 C39 C40 21.2(8) . . . . ?
C38 O20 C39 C42 146.1(7) . . . . ?
C38 N8 C35 N7 1.2(14) . . . . ?
C38 N8 C35 C34 179.6(8) . . . . ?
C38 N8 C37 N9 -178.7(8) . . . . ?
C22 C26 C25 C27 179.3(10) . . . . ?
C22 C23 C24 N2 0.9(19) . . . . ?
C20 N2 C24 C23 -0.7(17) . . . . ?
C26 C22 C21 C20 -179.1(9) . . . . ?
C26 C22 C23 C24 178.4(10) . . . . ?
C39 O20 C38 N8 -124.0(7) . . . . ?
C39 O20 C38 C41 1.2(9) . . . . ?
C39 C40 C41 O21 -81.7(8) . . . . ?
C39 C40 C41 C38 34.7(7) . . . . ?
C31 C27 C28 C29 1.3(15) . . . . ?
C31 C27 C25 C26 -176.6(11) . . . . ?
C29 N3 C30 C31 0.4(15) . . . . ?
C28 C27 C31 C30 -2.2(15) . . . . ?
C28 C27 C25 C26 5.4(16) . . . . ?
C34 N9 C37 N8 -1.3(11) . . . . ?
C21 C22 C26 C25 2.7(17) . . . . ?
C21 C22 C23 C24 -0.2(17) . . . . ?
C25 C27 C31 C30 179.6(9) . . . . ?
C25 C27 C28 C29 179.4(9) . . . . ?
C23 C22 C26 C25 -175.9(11) . . . . ?
C23 C22 C21 C20 -0.5(16) . . . . ?
C41 C40 C39 O20 -34.9(8) . . . . ?
C41 C40 C39 C42 -154.8(7) . . . . ?
C24 N2 C20 C21 -0.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ligand_a
_database_code_depnum_ccdc_archive 'CCDC 2449757'
loop_
_audit_author_name
_audit_author_address
'Penghua Shan'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H13 N5 O8 P), 7(H2 O), C12 H12 N2'
_chemical_formula_sum            'C32 H52 N12 O23 P2'
_chemical_formula_weight         1034.79
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4237(18)
_cell_length_b                   7.3860(11)
_cell_length_c                   26.548(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.864(5)
_cell_angle_gamma                90
_cell_volume                     2199.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.703
_cell_measurement_theta_min      2.680
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21428
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4994
_reflns_number_total             7832
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      0.993
_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)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O17(H17A,H17B), O20(H20A,H20B), O22(H22A,H22B), O23(H23A,H23B)
2.b Free rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O21(H21A,H21B)
2.c Rotating group:
 N10(H10A,H10B)
2.d Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5C), C12(H12), C13(H13), C14(H14A), C15(H15A)
2.e Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B)
2.f Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), N11(H11), N12(H12A), C6(H6A), C16(H16), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
2.g X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
2.h Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5), O6(H6), O9(H9), O14(H14), O15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.39453(14) -0.0347(3) 0.50404(6) 0.0283(4) Uani 1 1 d . . . . .
P2 P 0.86611(16) -0.0446(3) -0.00487(7) 0.0365(5) Uani 1 1 d . . . . .
O1 O 0.3823(4) -0.2336(6) 0.52086(19) 0.0406(13) Uani 1 1 d . . . . .
H1 H 0.418426 -0.300259 0.504356 0.061 Uiso 1 1 calc R U . . .
O2 O 0.3551(4) -0.0025(6) 0.44830(15) 0.0368(12) Uani 1 1 d . . . . .
O3 O 0.5165(4) 0.0383(6) 0.52616(17) 0.0419(13) Uani 1 1 d . . . . .
O4 O 0.3010(4) 0.0539(6) 0.53479(15) 0.0362(12) Uani 1 1 d . . . . .
O5 O -0.0149(3) 0.4468(7) 0.51118(15) 0.0368(11) Uani 1 1 d . . . . .
H5 H -0.043818 0.428950 0.536750 0.055 Uiso 1 1 calc R U . . .
O6 O 0.0572(4) 0.7374(6) 0.57643(16) 0.0358(12) Uani 1 1 d . . . . .
H6 H 0.044169 0.814735 0.553906 0.054 Uiso 1 1 calc R U . . .
O7 O 0.2489(4) 0.3568(6) 0.59772(15) 0.0346(11) Uani 1 1 d . . . . .
O8 O 0.4769(5) 0.8385(8) 0.80308(17) 0.0542(15) Uani 1 1 d . . . . .
O9 O 0.9041(6) 0.0820(8) -0.04572(18) 0.0604(16) Uani 1 1 d . . . . .
H9 H 0.944280 0.165685 -0.031326 0.091 Uiso 1 1 calc R U . . .
O10 O 0.7775(4) -0.1751(6) -0.03320(18) 0.0462(13) Uani 1 1 d . . . . .
O11 O 0.9697(5) -0.1246(7) 0.0306(2) 0.0618(16) Uani 1 1 d . . . . .
O12 O 0.8057(4) 0.0824(7) 0.03061(16) 0.0408(12) Uani 1 1 d . . . . .
O13 O 0.6894(4) 0.2575(6) 0.10003(15) 0.0354(12) Uani 1 1 d . . . . .
O14 O 0.6585(5) 0.6140(7) 0.0250(2) 0.0545(15) Uani 1 1 d . . . . .
H14 H 0.698792 0.704490 0.022720 0.082 Uiso 1 1 calc R U . . .
O15 O 0.8562(5) 0.6588(7) 0.10162(18) 0.0507(14) Uani 1 1 d . . . . .
H15 H 0.866899 0.719976 0.077100 0.076 Uiso 1 1 calc R U . . .
O16 O 1.0550(4) 0.0468(7) 0.31392(16) 0.0413(12) Uani 1 1 d . . . . .
O17 O 0.8457(5) 0.5564(9) 0.9038(2) 0.0781(19) Uani 1 1 d . . . . .
H17A H 0.889113 0.499243 0.928213 0.117 Uiso 1 1 d R U . . .
H17B H 0.804033 0.626993 0.918623 0.117 Uiso 1 1 d R U . . .
O18 O 0.8681(4) 0.3932(7) 0.59078(17) 0.0451(13) Uani 1 1 d G . . . .
H18A H 0.804620 0.444428 0.575507 0.068 Uiso 1 1 d G U . . .
H18B H 0.879944 0.436619 0.620956 0.068 Uiso 1 1 d G U . . .
O19 O 0.3320(5) 0.3469(8) 0.39922(19) 0.0568(15) Uani 1 1 d G . . . .
H19A H 0.378187 0.418971 0.418528 0.085 Uiso 1 1 d G U . . .
H19B H 0.343673 0.239438 0.410509 0.085 Uiso 1 1 d G U . . .
O20 O 0.1100(5) 0.5210(8) 0.39512(19) 0.0648(17) Uani 1 1 d . . . . .
H20A H 0.179983 0.479623 0.396704 0.097 Uiso 1 1 d R U . . .
H20B H 0.116013 0.633283 0.389114 0.097 Uiso 1 1 d R U . . .
O21 O 0.4031(7) 0.4750(9) 0.1064(3) 0.099(2) Uani 1 1 d G . . . .
H21A H 0.442930 0.408757 0.129600 0.148 Uiso 1 1 d G U . . .
H21B H 0.372878 0.401221 0.082931 0.148 Uiso 1 1 d G U . . .
O22 O 0.6424(7) 0.345(2) 0.8761(3) 0.198(6) Uani 1 1 d . . . . .
H22A H 0.714441 0.320091 0.874818 0.297 Uiso 1 1 d R U . . .
H22B H 0.642581 0.457741 0.882218 0.297 Uiso 1 1 d R U . . .
O23 O 0.4310(6) 0.3215(14) 0.9038(2) 0.123(3) Uani 1 1 d . . . . .
H23A H 0.471020 0.225816 0.912607 0.184 Uiso 1 1 d R U . . .
H23B H 0.467970 0.420526 0.902077 0.184 Uiso 1 1 d R U . . .
N1 N 0.3989(5) 0.8326(8) 0.68677(19) 0.0359(14) Uani 1 1 d . . . . .
N2 N 0.2803(4) 0.6083(7) 0.65163(18) 0.0245(12) Uani 1 1 d . . . . .
N3 N 0.2699(4) 0.4286(7) 0.72684(18) 0.0283(13) Uani 1 1 d . . . . .
N4 N 0.3759(5) 0.5718(8) 0.80171(19) 0.0340(14) Uani 1 1 d . . . . .
H4 H 0.393445 0.566700 0.834633 0.041 Uiso 1 1 calc R U . . .
N5 N 0.2820(6) 0.2995(8) 0.8058(2) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.238659 0.210876 0.791970 0.070 Uiso 1 1 calc R U . . .
H5B H 0.307405 0.301361 0.838416 0.070 Uiso 1 1 calc R U . . .
N6 N 0.8543(5) 0.2884(7) 0.16417(18) 0.0288(13) Uani 1 1 d . . . . .
N7 N 0.9715(5) 0.0583(8) 0.19769(19) 0.0363(15) Uani 1 1 d . . . . .
N8 N 0.9561(5) 0.3139(7) 0.31436(19) 0.0322(14) Uani 1 1 d . . . . .
H8 H 0.975575 0.316690 0.347263 0.039 Uiso 1 1 calc R U . . .
N9 N 0.8483(4) 0.4641(8) 0.24118(17) 0.0275(12) Uani 1 1 d . . . . .
N10 N 0.8635(5) 0.5877(8) 0.3218(2) 0.0492(17) Uani 1 1 d . . . . .
H10A H 0.921482 0.603755 0.347639 0.059 Uiso 1 1 d R U . . .
H10B H 0.852725 0.687798 0.304499 0.059 Uiso 1 1 d R U . . .
N11 N 0.5116(5) 0.1541(8) 0.6970(2) 0.0425(16) Uani 1 1 d . . . . .
H11 H 0.476078 0.051163 0.691992 0.051 Uiso 1 1 calc R U . . .
N12 N 0.9063(5) 1.2346(8) 0.7854(2) 0.0445(16) Uani 1 1 d . . . . .
H12A H 0.942081 1.337287 0.790231 0.053 Uiso 1 1 calc R U . . .
C1 C 0.2522(6) 0.2252(9) 0.5159(3) 0.0329(16) Uani 1 1 d . . . . .
H1A H 0.205810 0.209977 0.481638 0.040 Uiso 1 1 calc R U . . .
H1B H 0.316537 0.309039 0.514011 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1750(6) 0.3015(9) 0.5499(2) 0.0255(15) Uani 1 1 d . . . . .
H2 H 0.117244 0.210413 0.556344 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1087(5) 0.4738(9) 0.5259(2) 0.0237(13) Uani 1 1 d . . . . .
H3 H 0.140379 0.506114 0.495243 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1476(6) 0.6208(8) 0.5668(2) 0.0234(15) Uani 1 1 d . . . . .
H4A H 0.212911 0.691999 0.557719 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1935(5) 0.5099(8) 0.6143(2) 0.0220(15) Uani 1 1 d . . . . .
H5C H 0.126597 0.471866 0.630145 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3394(6) 0.7664(9) 0.6442(2) 0.0347(17) Uani 1 1 d . . . . .
H6A H 0.336809 0.819592 0.612304 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3075(5) 0.5740(8) 0.7034(2) 0.0208(14) Uani 1 1 d . . . . .
C8 C 0.3792(6) 0.7130(9) 0.7241(2) 0.0266(15) Uani 1 1 d . . . . .
C9 C 0.4176(6) 0.7212(10) 0.7783(2) 0.0344(17) Uani 1 1 d . . . . .
C10 C 0.3094(6) 0.4324(9) 0.7770(2) 0.0355(17) Uani 1 1 d . . . . .
C11 C 0.6818(6) 0.1286(10) 0.0172(3) 0.0374(18) Uani 1 1 d . . . . .
H11A H 0.633392 0.030266 0.026335 0.045 Uiso 1 1 calc R U . . .
H11B H 0.659744 0.149317 -0.019398 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6611(6) 0.2974(9) 0.0460(2) 0.0331(17) Uani 1 1 d . . . . .
H12 H 0.576487 0.329399 0.037058 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7347(6) 0.4607(10) 0.0359(2) 0.0377(17) Uani 1 1 d . . . . .
H13 H 0.774313 0.436099 0.006910 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8269(6) 0.4796(10) 0.0852(2) 0.0344(16) Uani 1 1 d . . . . .
H14A H 0.899668 0.414470 0.081650 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7701(5) 0.3878(9) 0.1258(2) 0.0286(16) Uani 1 1 d . . . . .
H15A H 0.727097 0.477168 0.142609 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9097(7) 0.1305(10) 0.1558(2) 0.0418(19) Uani 1 1 d . . . . .
H16 H 0.904212 0.079023 0.123431 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9544(6) 0.1783(8) 0.2360(2) 0.0264(15) Uani 1 1 d . . . . .
C18 C 0.8830(5) 0.3196(9) 0.2165(2) 0.0258(15) Uani 1 1 d . . . . .
C19 C 0.8897(5) 0.4557(10) 0.2907(2) 0.0318(15) Uani 1 1 d . . . . .
C20 C 0.9942(6) 0.1667(9) 0.2894(2) 0.0313(16) Uani 1 1 d . . . . .
C21 C 0.5292(6) 0.2514(10) 0.6564(3) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.503484 0.207106 0.623393 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5853(6) 0.4169(9) 0.6637(3) 0.0402(19) Uani 1 1 d . . . . .
H22 H 0.596712 0.485045 0.635602 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6249(5) 0.4821(10) 0.7131(2) 0.0305(15) Uani 1 1 d . . . . .
C24 C 0.6039(6) 0.3773(10) 0.7536(3) 0.0381(18) Uani 1 1 d . . . . .
H24 H 0.627956 0.418592 0.787087 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5478(7) 0.2127(10) 0.7449(3) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.535022 0.142151 0.772406 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6852(6) 0.6587(9) 0.7196(3) 0.0386(18) Uani 1 1 d . . . . .
H26 H 0.690385 0.723473 0.690083 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7326(6) 0.7330(9) 0.7641(3) 0.0365(18) Uani 1 1 d . . . . .
H27 H 0.726915 0.669165 0.793716 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7935(6) 0.9084(9) 0.7701(3) 0.0334(17) Uani 1 1 d . . . . .
C29 C 0.8145(6) 1.0134(9) 0.7288(3) 0.0367(18) Uani 1 1 d . . . . .
H29 H 0.788629 0.973082 0.695333 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8724(6) 1.1738(10) 0.7376(3) 0.0398(19) Uani 1 1 d . . . . .
H30 H 0.888662 1.241551 0.710153 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8865(7) 1.1419(11) 0.8258(3) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.910449 1.188904 0.858586 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8307(6) 0.9772(11) 0.8191(3) 0.0433(18) Uani 1 1 d . . . . .
H32 H 0.817809 0.911462 0.847461 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.550(5) . ?
P1 O2 1.483(4) . ?
P1 O3 1.506(5) . ?
P1 O4 1.602(4) . ?
P2 O9 1.554(5) . ?
P2 O10 1.494(5) . ?
P2 O11 1.489(5) . ?
P2 O12 1.577(5) . ?
O1 H1 0.8200 . ?
O4 C1 1.434(7) . ?
O5 H5 0.8200 . ?
O5 C3 1.406(6) . ?
O6 H6 0.8200 . ?
O6 C4 1.404(7) . ?
O7 C2 1.445(7) . ?
O7 C5 1.407(7) . ?
O8 C9 1.214(8) . ?
O9 H9 0.8200 . ?
O12 C11 1.434(8) . ?
O13 C12 1.439(7) . ?
O13 C15 1.416(7) . ?
O14 H14 0.8200 . ?
O14 C13 1.423(8) . ?
O15 H15 0.8200 . ?
O15 C14 1.414(8) . ?
O16 C20 1.233(7) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O18 H18A 0.8502 . ?
O18 H18B 0.8497 . ?
O19 H19A 0.8501 . ?
O19 H19B 0.8499 . ?
O20 H20A 0.8499 . ?
O20 H20B 0.8500 . ?
O21 H21A 0.8493 . ?
O21 H21B 0.8501 . ?
O22 H22A 0.8501 . ?
O22 H22B 0.8499 . ?
O23 H23A 0.8500 . ?
O23 H23B 0.8501 . ?
N1 C6 1.299(8) . ?
N1 C8 1.377(8) . ?
N2 C5 1.457(7) . ?
N2 C6 1.381(8) . ?
N2 C7 1.374(7) . ?
N3 C7 1.351(7) . ?
N3 C10 1.324(7) . ?
N4 H4 0.8600 . ?
N4 C9 1.394(9) . ?
N4 C10 1.371(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C10 1.317(8) . ?
N6 C15 1.460(7) . ?
N6 C16 1.365(8) . ?
N6 C18 1.384(7) . ?
N7 C16 1.314(8) . ?
N7 C17 1.391(8) . ?
N8 H8 0.8600 . ?
N8 C19 1.374(8) . ?
N8 C20 1.386(8) . ?
N9 C18 1.351(8) . ?
N9 C19 1.312(7) . ?
N10 H10A 0.8676 . ?
N10 H10B 0.8667 . ?
N10 C19 1.347(8) . ?
N11 H11 0.8600 . ?
N11 C21 1.341(9) . ?
N11 C25 1.333(9) . ?
N12 H12A 0.8600 . ?
N12 C30 1.334(9) . ?
N12 C31 1.326(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.485(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.555(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.541(8) . ?
C4 H4A 0.9800 . ?
C4 C5 1.512(8) . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9300 . ?
C7 C8 1.363(8) . ?
C8 C9 1.424(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.505(9) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(9) . ?
C13 H13 0.9800 . ?
C13 C14 1.525(8) . ?
C14 H14A 0.9800 . ?
C14 C15 1.517(8) . ?
C15 H15A 0.9800 . ?
C16 H16 0.9300 . ?
C17 C18 1.366(9) . ?
C17 C20 1.406(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(9) . ?
C23 C24 1.384(9) . ?
C23 C26 1.470(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.321(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.465(9) . ?
C28 C29 1.401(9) . ?
C28 C32 1.387(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.356(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.369(10) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O4 97.8(2) . . ?
O2 P1 O1 114.4(3) . . ?
O2 P1 O3 114.6(3) . . ?
O2 P1 O4 109.7(2) . . ?
O3 P1 O1 110.7(3) . . ?
O3 P1 O4 108.2(3) . . ?
O9 P2 O12 105.7(3) . . ?
O10 P2 O9 106.8(3) . . ?
O10 P2 O12 110.7(3) . . ?
O11 P2 O9 112.8(3) . . ?
O11 P2 O10 116.4(3) . . ?
O11 P2 O12 104.1(3) . . ?
P1 O1 H1 109.5 . . ?
C1 O4 P1 115.8(4) . . ?
C3 O5 H5 109.5 . . ?
C4 O6 H6 109.5 . . ?
C5 O7 C2 106.2(4) . . ?
P2 O9 H9 109.5 . . ?
C11 O12 P2 121.1(4) . . ?
C15 O13 C12 110.2(5) . . ?
C13 O14 H14 109.5 . . ?
C14 O15 H15 109.5 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 104.6 . . ?
H19A O19 H19B 109.5 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 118.9 . . ?
C6 N1 C8 104.7(5) . . ?
C6 N2 C5 127.8(5) . . ?
C7 N2 C5 125.8(5) . . ?
C7 N2 C6 105.9(5) . . ?
C10 N3 C7 111.7(5) . . ?
C9 N4 H4 117.0 . . ?
C10 N4 H4 117.0 . . ?
C10 N4 C9 125.9(5) . . ?
H5A N5 H5B 120.0 . . ?
C10 N5 H5A 120.0 . . ?
C10 N5 H5B 120.0 . . ?
C16 N6 C15 125.4(5) . . ?
C16 N6 C18 106.1(5) . . ?
C18 N6 C15 128.1(5) . . ?
C16 N7 C17 103.5(5) . . ?
C19 N8 H8 117.4 . . ?
C19 N8 C20 125.1(5) . . ?
C20 N8 H8 117.4 . . ?
C19 N9 C18 111.5(6) . . ?
H10A N10 H10B 108.3 . . ?
C19 N10 H10A 111.0 . . ?
C19 N10 H10B 108.5 . . ?
C21 N11 H11 119.1 . . ?
C25 N11 H11 119.1 . . ?
C25 N11 C21 121.7(6) . . ?
C30 N12 H12A 118.9 . . ?
C31 N12 H12A 118.9 . . ?
C31 N12 C30 122.2(7) . . ?
O4 C1 H1A 109.4 . . ?
O4 C1 H1B 109.4 . . ?
O4 C1 C2 111.1(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O7 C2 C1 109.0(5) . . ?
O7 C2 H2 110.0 . . ?
O7 C2 C3 106.7(5) . . ?
C1 C2 H2 110.0 . . ?
C1 C2 C3 111.1(5) . . ?
C3 C2 H2 110.0 . . ?
O5 C3 C2 112.5(5) . . ?
O5 C3 H3 108.2 . . ?
O5 C3 C4 115.9(5) . . ?
C2 C3 H3 108.2 . . ?
C4 C3 C2 103.6(4) . . ?
C4 C3 H3 108.2 . . ?
O6 C4 C3 115.9(5) . . ?
O6 C4 H4A 109.6 . . ?
O6 C4 C5 109.4(5) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 C3 102.4(5) . . ?
C5 C4 H4A 109.6 . . ?
O7 C5 N2 108.9(4) . . ?
O7 C5 C4 106.3(4) . . ?
O7 C5 H5C 109.7 . . ?
N2 C5 C4 112.5(5) . . ?
N2 C5 H5C 109.7 . . ?
C4 C5 H5C 109.7 . . ?
N1 C6 N2 112.6(6) . . ?
N1 C6 H6A 123.7 . . ?
N2 C6 H6A 123.7 . . ?
N3 C7 N2 125.1(5) . . ?
N3 C7 C8 129.2(5) . . ?
C8 C7 N2 105.7(5) . . ?
N1 C8 C9 129.7(6) . . ?
C7 C8 N1 111.1(5) . . ?
C7 C8 C9 119.1(6) . . ?
O8 C9 N4 121.7(6) . . ?
O8 C9 C8 127.8(7) . . ?
N4 C9 C8 110.6(6) . . ?
N3 C10 N4 123.3(6) . . ?
N5 C10 N3 119.7(6) . . ?
N5 C10 N4 117.0(6) . . ?
O12 C11 H11A 110.0 . . ?
O12 C11 H11B 110.0 . . ?
O12 C11 C12 108.3(5) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
O13 C12 C11 108.0(5) . . ?
O13 C12 H12 108.5 . . ?
O13 C12 C13 108.1(5) . . ?
C11 C12 H12 108.5 . . ?
C11 C12 C13 114.9(6) . . ?
C13 C12 H12 108.5 . . ?
O14 C13 C12 109.2(5) . . ?
O14 C13 H13 110.1 . . ?
O14 C13 C14 113.5(6) . . ?
C12 C13 H13 110.1 . . ?
C12 C13 C14 103.6(5) . . ?
C14 C13 H13 110.1 . . ?
O15 C14 C13 115.8(5) . . ?
O15 C14 H14A 109.5 . . ?
O15 C14 C15 107.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 C13 104.5(5) . . ?
C15 C14 H14A 109.5 . . ?
O13 C15 N6 106.2(5) . . ?
O13 C15 C14 106.7(5) . . ?
O13 C15 H15A 109.9 . . ?
N6 C15 C14 114.0(5) . . ?
N6 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
N6 C16 H16 123.2 . . ?
N7 C16 N6 113.6(6) . . ?
N7 C16 H16 123.2 . . ?
N7 C17 C20 129.4(6) . . ?
C18 C17 N7 111.4(5) . . ?
C18 C17 C20 119.1(6) . . ?
N9 C18 N6 125.7(5) . . ?
N9 C18 C17 128.9(6) . . ?
C17 C18 N6 105.4(5) . . ?
N9 C19 N8 123.9(6) . . ?
N9 C19 N10 120.0(6) . . ?
N10 C19 N8 116.0(5) . . ?
O16 C20 N8 120.4(6) . . ?
O16 C20 C17 128.3(6) . . ?
N8 C20 C17 111.3(6) . . ?
N11 C21 H21 120.0 . . ?
N11 C21 C22 119.9(7) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 118.8(6) . . ?
C24 C23 C22 117.8(7) . . ?
C24 C23 C26 123.4(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(7) . . ?
C25 C24 H24 119.7 . . ?
N11 C25 C24 119.9(7) . . ?
N11 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C26 H26 117.3 . . ?
C27 C26 C23 125.3(6) . . ?
C27 C26 H26 117.3 . . ?
C26 C27 H27 117.6 . . ?
C26 C27 C28 124.8(7) . . ?
C28 C27 H27 117.6 . . ?
C29 C28 C27 123.4(6) . . ?
C32 C28 C27 118.8(7) . . ?
C32 C28 C29 117.7(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
N12 C30 C29 120.2(7) . . ?
N12 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N12 C31 H31 120.0 . . ?
N12 C31 C32 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C28 C32 H32 120.0 . . ?
C31 C32 C28 119.9(7) . . ?
C31 C32 H32 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.82 1.69 2.505(6) 172.0 2_646 yes
O5 H5 O18 0.82 1.92 2.734(6) 172.3 1_455 yes
O6 H6 O5 0.82 1.96 2.759(6) 165.5 2_556 yes
O9 H9 O11 0.82 1.83 2.592(7) 153.3 2_755 yes
O14 H14 O10 0.82 2.08 2.730(7) 136.6 1_565 yes
O17 H17A O11 0.85 1.99 2.807(8) 160.4 2_756 yes
O17 H17B O10 0.85 2.00 2.797(7) 155.2 1_566 yes
O18 H18A O2 0.85 1.86 2.678(6) 162.1 2_656 yes
O18 H18B O16 0.85 1.93 2.761(6) 166.0 2_756 yes
O19 H19A O3 0.85 1.93 2.762(7) 166.7 2_656 yes
O19 H19B O2 0.85 2.04 2.880(7) 169.1 . yes
O20 H20A O19 0.85 1.98 2.828(8) 171.4 . yes
O20 H20B O18 0.85 1.99 2.779(8) 153.8 2_656 yes
O21 H21A O8 0.85 1.92 2.726(7) 158.2 2_646 yes
O21 H21B O10 0.85 2.04 2.784(8) 145.8 2_655 yes
N5 H5B O23 0.86 2.03 2.832(8) 155.8 . yes
N11 H11 N1 0.86 1.83 2.690(8) 175.3 1_545 yes
N12 H12A N7 0.86 1.90 2.763(8) 177.2 2_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O4 C1 C2 -175.1(4) . . . . ?
P2 O12 C11 C12 -159.7(4) . . . . ?
O1 P1 O4 C1 -158.1(5) . . . . ?
O2 P1 O4 C1 -38.7(5) . . . . ?
O3 P1 O4 C1 87.0(5) . . . . ?
O4 C1 C2 O7 70.2(7) . . . . ?
O4 C1 C2 C3 -172.4(5) . . . . ?
O5 C3 C4 O6 -13.6(8) . . . . ?
O5 C3 C4 C5 105.4(6) . . . . ?
O6 C4 C5 O7 159.2(5) . . . . ?
O6 C4 C5 N2 -81.7(6) . . . . ?
O7 C2 C3 O5 -129.6(5) . . . . ?
O7 C2 C3 C4 -3.7(6) . . . . ?
O9 P2 O12 C11 85.7(6) . . . . ?
O10 P2 O12 C11 -29.6(6) . . . . ?
O11 P2 O12 C11 -155.3(5) . . . . ?
O12 C11 C12 O13 -62.5(7) . . . . ?
O12 C11 C12 C13 58.3(7) . . . . ?
O13 C12 C13 O14 -107.9(6) . . . . ?
O13 C12 C13 C14 13.3(7) . . . . ?
O14 C13 C14 O15 -23.9(8) . . . . ?
O14 C13 C14 C15 94.7(7) . . . . ?
O15 C14 C15 O13 150.2(5) . . . . ?
O15 C14 C15 N6 -92.9(6) . . . . ?
N1 C8 C9 O8 0.1(13) . . . . ?
N1 C8 C9 N4 179.1(6) . . . . ?
N2 C7 C8 N1 -0.7(7) . . . . ?
N2 C7 C8 C9 176.6(6) . . . . ?
N3 C7 C8 N1 178.4(6) . . . . ?
N3 C7 C8 C9 -4.3(10) . . . . ?
N7 C17 C18 N6 -0.1(7) . . . . ?
N7 C17 C18 N9 -178.5(6) . . . . ?
N7 C17 C20 O16 1.0(12) . . . . ?
N7 C17 C20 N8 -178.9(6) . . . . ?
N11 C21 C22 C23 0.7(11) . . . . ?
N12 C31 C32 C28 -0.9(11) . . . . ?
C1 C2 C3 O5 111.7(6) . . . . ?
C1 C2 C3 C4 -122.4(5) . . . . ?
C2 O7 C5 N2 -160.9(5) . . . . ?
C2 O7 C5 C4 -39.5(6) . . . . ?
C2 C3 C4 O6 -137.3(5) . . . . ?
C2 C3 C4 C5 -18.4(6) . . . . ?
C3 C4 C5 O7 35.8(6) . . . . ?
C3 C4 C5 N2 154.9(5) . . . . ?
C5 O7 C2 C1 146.6(5) . . . . ?
C5 O7 C2 C3 26.5(6) . . . . ?
C5 N2 C6 N1 171.3(6) . . . . ?
C5 N2 C7 N3 9.4(9) . . . . ?
C5 N2 C7 C8 -171.4(5) . . . . ?
C6 N1 C8 C7 0.2(8) . . . . ?
C6 N1 C8 C9 -176.7(7) . . . . ?
C6 N2 C5 O7 103.6(7) . . . . ?
C6 N2 C5 C4 -14.0(8) . . . . ?
C6 N2 C7 N3 -178.3(6) . . . . ?
C6 N2 C7 C8 0.8(6) . . . . ?
C7 N2 C5 O7 -85.8(7) . . . . ?
C7 N2 C5 C4 156.6(5) . . . . ?
C7 N2 C6 N1 -0.8(7) . . . . ?
C7 N3 C10 N4 2.6(9) . . . . ?
C7 N3 C10 N5 -179.3(6) . . . . ?
C7 C8 C9 O8 -176.6(7) . . . . ?
C7 C8 C9 N4 2.4(9) . . . . ?
C8 N1 C6 N2 0.4(8) . . . . ?
C9 N4 C10 N3 -4.3(11) . . . . ?
C9 N4 C10 N5 177.6(7) . . . . ?
C10 N3 C7 N2 -179.4(6) . . . . ?
C10 N3 C7 C8 1.6(9) . . . . ?
C10 N4 C9 O8 -179.5(7) . . . . ?
C10 N4 C9 C8 1.4(10) . . . . ?
C11 C12 C13 O14 131.4(6) . . . . ?
C11 C12 C13 C14 -107.4(6) . . . . ?
C12 O13 C15 N6 -140.6(5) . . . . ?
C12 O13 C15 C14 -18.7(7) . . . . ?
C12 C13 C14 O15 -142.2(6) . . . . ?
C12 C13 C14 C15 -23.6(7) . . . . ?
C13 C14 C15 O13 26.5(7) . . . . ?
C13 C14 C15 N6 143.3(5) . . . . ?
C15 O13 C12 C11 128.2(6) . . . . ?
C15 O13 C12 C13 3.2(7) . . . . ?
C15 N6 C16 N7 -173.2(6) . . . . ?
C15 N6 C18 N9 -8.6(10) . . . . ?
C15 N6 C18 C17 173.0(6) . . . . ?
C16 N6 C15 O13 46.3(8) . . . . ?
C16 N6 C15 C14 -70.9(8) . . . . ?
C16 N6 C18 N9 178.7(6) . . . . ?
C16 N6 C18 C17 0.2(7) . . . . ?
C16 N7 C17 C18 0.0(7) . . . . ?
C16 N7 C17 C20 176.4(7) . . . . ?
C17 N7 C16 N6 0.2(8) . . . . ?
C18 N6 C15 O13 -125.1(6) . . . . ?
C18 N6 C15 C14 117.6(7) . . . . ?
C18 N6 C16 N7 -0.2(8) . . . . ?
C18 N9 C19 N8 -2.3(9) . . . . ?
C18 N9 C19 N10 -179.5(6) . . . . ?
C18 C17 C20 O16 177.2(7) . . . . ?
C18 C17 C20 N8 -2.7(9) . . . . ?
C19 N8 C20 O16 179.1(6) . . . . ?
C19 N8 C20 C17 -1.0(9) . . . . ?
C19 N9 C18 N6 180.0(6) . . . . ?
C19 N9 C18 C17 -1.9(9) . . . . ?
C20 N8 C19 N9 3.9(10) . . . . ?
C20 N8 C19 N10 -178.8(6) . . . . ?
C20 C17 C18 N6 -177.0(6) . . . . ?
C20 C17 C18 N9 4.6(10) . . . . ?
C21 N11 C25 C24 0.5(11) . . . . ?
C21 C22 C23 C24 -1.2(10) . . . . ?
C21 C22 C23 C26 179.6(6) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C22 C23 C26 C27 -176.4(7) . . . . ?
C23 C24 C25 N11 -0.9(11) . . . . ?
C23 C26 C27 C28 179.4(6) . . . . ?
C24 C23 C26 C27 4.4(11) . . . . ?
C25 N11 C21 C22 -0.4(11) . . . . ?
C26 C23 C24 C25 -179.5(6) . . . . ?
C26 C27 C28 C29 -3.9(11) . . . . ?
C26 C27 C28 C32 174.8(7) . . . . ?
C27 C28 C29 C30 -179.4(6) . . . . ?
C27 C28 C32 C31 -179.2(6) . . . . ?
C28 C29 C30 N12 -2.1(10) . . . . ?
C29 C28 C32 C31 -0.4(10) . . . . ?
C30 N12 C31 C32 0.7(11) . . . . ?
C31 N12 C30 C29 0.8(11) . . . . ?
C32 C28 C29 C30 1.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
