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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1936742'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H2 Mn2 O13 S2, C10 H10 N2'
_chemical_formula_sum            'C12 H12 Mn2 N2 O13 S2'
_chemical_formula_weight         566.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C192  H192  Mn32  N32  O208  S32  '
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'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   23.10844(15)
_cell_length_b                   23.10844(15)
_cell_length_c                   13.18166(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7039.01(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    292.06(10)
_cell_measurement_theta_max      72.3160
_cell_measurement_theta_min      4.2850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.667
_exptl_absorpt_correction_T_max  0.227
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.3449
_exptl_crystal_size_mid          0.2513
_exptl_crystal_size_min          0.1903
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9332
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        67.044
_diffrn_reflns_theta_max         67.044
_diffrn_reflns_theta_min         5.414
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    5.5100
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   75.00   1.0000    5.5100
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    5.5100
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    5.5100
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   91.00   1.0000   22.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  109.00   1.0000   22.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   22.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  163.00   1.0000   22.0300
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000    0.0000 124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0399153000
_diffrn_orient_matrix_UB_12      -0.0517241000
_diffrn_orient_matrix_UB_13      0.0232008000
_diffrn_orient_matrix_UB_21      0.0500200000
_diffrn_orient_matrix_UB_22      -0.0419990000
_diffrn_orient_matrix_UB_23      -0.0235196000
_diffrn_orient_matrix_UB_31      0.0187203000
_diffrn_orient_matrix_UB_32      0.0018729000
_diffrn_orient_matrix_UB_33      0.1121101000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.439
_reflns_Friedel_fraction_full    0.484
_reflns_Friedel_fraction_max     0.484
_reflns_number_gt                2293
_reflns_number_total             2371
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       0.00012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.037
_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)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 OW1(HW1A,HW1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), N1(H1),
 N2(H2)
;
_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
Mn1 Mn 0.64971(3) 0.52822(3) 0.73065(8) 0.0178(2) Uani 1 1 d . . . . .
Mn2 Mn 0.49323(3) 0.60340(3) 0.47539(7) 0.0159(2) Uani 1 1 d . . . . .
S1 S 0.60800(4) 0.49364(5) 0.97642(13) 0.0154(3) Uani 1 1 d . . . . .
S2 S 0.54294(5) 0.62273(5) 0.72583(12) 0.0174(3) Uani 1 1 d . . . . .
O1 O 0.64256(19) 0.5167(2) 0.8937(3) 0.0280(10) Uani 1 1 d . . . . .
O2 O 0.64817(17) 0.47547(17) 1.0583(3) 0.0215(9) Uani 1 1 d . . . . .
O3 O 0.57376(18) 0.44416(18) 0.9411(3) 0.0249(9) Uani 1 1 d . . . . .
O4 O 0.5692(2) 0.53834(19) 1.0162(4) 0.0318(11) Uani 1 1 d . . . . .
O5 O 0.60503(15) 0.60966(15) 0.7213(4) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.5134(2) 0.6004(2) 0.6361(3) 0.0297(10) Uani 1 1 d . . . . .
O7 O 0.51737(19) 0.5938(2) 0.8145(4) 0.0279(9) Uani 1 1 d . . . . .
O8 O 0.53596(15) 0.68570(16) 0.7329(4) 0.0304(10) Uani 1 1 d . . . . .
O9 O 0.42758(16) 0.67406(16) 0.4933(4) 0.0256(9) Uani 1 1 d . . . . .
O10 O 0.41949(15) 0.77028(15) 0.4897(4) 0.0247(9) Uani 1 1 d . . . . .
O11 O 0.54187(16) 0.68351(15) 0.4603(4) 0.0241(9) Uani 1 1 d . . . . .
O12 O 0.53497(16) 0.77951(16) 0.4702(4) 0.0277(9) Uani 1 1 d . . . . .
OW1 O 0.5793(2) 0.4695(2) 0.7246(5) 0.0390(11) Uani 1 1 d . . . . .
HW1A H 0.5699 0.4640 0.6630 0.059 Uiso 1 1 d R . . . .
HW1B H 0.5508 0.4839 0.7565 0.059 Uiso 1 1 d R . . . .
C1 C 0.4472(2) 0.7238(2) 0.4861(5) 0.0190(10) Uani 1 1 d . . . . .
C2 C 0.5146(2) 0.7292(2) 0.4711(5) 0.0171(10) Uani 1 1 d . . . . .
C3 C 0.6014(3) 0.2288(4) 0.7460(6) 0.0454(19) Uani 1 1 d . . . . .
H3 H 0.5802 0.1945 0.7461 0.054 Uiso 1 1 calc R . . . .
C4 C 0.6609(3) 0.2267(3) 0.7531(6) 0.0336(16) Uani 1 1 d . . . . .
H4 H 0.6799 0.1913 0.7583 0.040 Uiso 1 1 calc R . . . .
C5 C 0.6919(2) 0.2778(3) 0.7525(4) 0.0219(12) Uani 1 1 d . . . . .
C6 C 0.6612(3) 0.3292(3) 0.7432(7) 0.0411(18) Uani 1 1 d . . . . .
H6 H 0.6810 0.3642 0.7414 0.049 Uiso 1 1 calc R . . . .
C7 C 0.6026(3) 0.3289(3) 0.7367(8) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.5824 0.3635 0.7307 0.061 Uiso 1 1 calc R . . . .
C8 C 0.8445(3) 0.3325(3) 0.7677(6) 0.0391(17) Uani 1 1 d . . . . .
H8 H 0.8641 0.3677 0.7670 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7856(3) 0.3307(3) 0.7594(5) 0.0322(15) Uani 1 1 d . . . . .
H9 H 0.7652 0.3652 0.7526 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7556(2) 0.2789(2) 0.7609(5) 0.0206(12) Uani 1 1 d . . . . .
C11 C 0.7887(3) 0.2285(3) 0.7710(6) 0.0281(13) Uani 1 1 d . . . . .
H11 H 0.7704 0.1926 0.7715 0.034 Uiso 1 1 calc R . . . .
C12 C 0.8465(3) 0.2313(4) 0.7800(6) 0.0411(17) Uani 1 1 d . . . . .
H12 H 0.8681 0.1977 0.7884 0.049 Uiso 1 1 calc R . . . .
N1 N 0.5741(2) 0.2790(3) 0.7390(5) 0.0430(15) Uani 1 1 d . . . . .
H1 H 0.5369 0.2793 0.7358 0.052 Uiso 1 1 calc R . . . .
N2 N 0.8731(2) 0.2829(3) 0.7768(5) 0.0374(13) Uani 1 1 d . . . . .
H2 H 0.9102 0.2840 0.7808 0.045 Uiso 1 1 calc R . . . .


_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 2.172(4) . ?
Mn1 O2 2.274(4) 5_564 ?
Mn1 O5 2.150(3) . ?
Mn1 O10 2.212(3) 15_654 ?
Mn1 O12 2.197(4) 15_654 ?
Mn1 OW1 2.120(4) . ?
Mn2 O3 2.208(4) 5_564 ?
Mn2 O4 2.152(4) 14_544 ?
Mn2 O6 2.170(5) . ?
Mn2 O7 2.146(5) 14_544 ?
Mn2 O9 2.241(4) . ?
Mn2 O11 2.175(4) . ?
S1 O1 1.453(5) . ?
S1 O2 1.484(4) . ?
S1 O3 1.467(4) . ?
S1 O4 1.465(4) . ?
S2 O5 1.468(4) . ?
S2 O6 1.460(5) . ?
S2 O7 1.471(5) . ?
S2 O8 1.467(4) . ?
O2 Mn1 2.274(4) 5_565 ?
O3 Mn2 2.208(4) 5_565 ?
O4 Mn2 2.152(4) 14_545 ?
O7 Mn2 2.146(5) 14_545 ?
O9 C1 1.239(6) . ?
O10 Mn1 2.212(3) 7_664 ?
O10 C1 1.251(7) . ?
O11 C2 1.237(6) . ?
O12 Mn1 2.197(4) 7_664 ?
O12 C2 1.255(6) . ?
OW1 HW1A 0.8503 . ?
OW1 HW1B 0.8502 . ?
C1 C2 1.577(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(10) . ?
C3 N1 1.324(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(8) . ?
C5 C6 1.388(9) . ?
C5 C10 1.475(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(10) . ?
C7 H7 0.9300 . ?
C7 N1 1.328(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(9) . ?
C8 N2 1.328(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(8) . ?
C10 C11 1.399(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.344(10) . ?
C12 H12 0.9300 . ?
C12 N2 1.342(11) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?

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 169.39(14) . 5_564 ?
O1 Mn1 O10 94.43(17) . 15_654 ?
O1 Mn1 O12 92.1(2) . 15_654 ?
O5 Mn1 O1 97.3(2) . . ?
O5 Mn1 O2 88.17(18) . 5_564 ?
O5 Mn1 O10 85.78(14) . 15_654 ?
O5 Mn1 O12 159.34(15) . 15_654 ?
O10 Mn1 O2 95.02(16) 15_654 5_564 ?
O12 Mn1 O2 85.63(18) 15_654 5_564 ?
O12 Mn1 O10 75.19(14) 15_654 15_654 ?
OW1 Mn1 O1 84.3(2) . . ?
OW1 Mn1 O2 85.77(19) . 5_564 ?
OW1 Mn1 O5 100.94(17) . . ?
OW1 Mn1 O10 173.27(17) . 15_654 ?
OW1 Mn1 O12 98.23(17) . 15_654 ?
O3 Mn2 O9 162.68(16) 5_564 . ?
O4 Mn2 O3 105.57(17) 14_544 5_564 ?
O4 Mn2 O6 82.99(18) 14_544 . ?
O4 Mn2 O9 91.66(17) 14_544 . ?
O4 Mn2 O11 164.60(17) 14_544 . ?
O6 Mn2 O3 90.18(18) . 5_564 ?
O6 Mn2 O9 93.76(19) . . ?
O6 Mn2 O11 90.32(17) . . ?
O7 Mn2 O3 80.92(17) 14_544 5_564 ?
O7 Mn2 O4 95.62(19) 14_544 14_544 ?
O7 Mn2 O6 170.30(18) 14_544 . ?
O7 Mn2 O9 95.88(17) 14_544 . ?
O7 Mn2 O11 93.24(19) 14_544 . ?
O11 Mn2 O3 88.24(15) . 5_564 ?
O11 Mn2 O9 74.89(14) . . ?
O1 S1 O2 107.8(2) . . ?
O1 S1 O3 110.1(3) . . ?
O1 S1 O4 110.3(3) . . ?
O3 S1 O2 110.4(2) . . ?
O4 S1 O2 108.8(3) . . ?
O4 S1 O3 109.5(3) . . ?
O5 S2 O7 109.4(3) . . ?
O6 S2 O5 110.6(3) . . ?
O6 S2 O7 107.2(2) . . ?
O6 S2 O8 110.5(3) . . ?
O8 S2 O5 108.3(2) . . ?
O8 S2 O7 110.9(3) . . ?
S1 O1 Mn1 146.1(3) . . ?
S1 O2 Mn1 138.3(2) . 5_565 ?
S1 O3 Mn2 141.0(3) . 5_565 ?
S1 O4 Mn2 144.5(3) . 14_545 ?
S2 O5 Mn1 130.3(2) . . ?
S2 O6 Mn2 151.7(3) . . ?
S2 O7 Mn2 141.7(3) . 14_545 ?
C1 O9 Mn2 114.9(3) . . ?
C1 O10 Mn1 115.9(3) . 7_664 ?
C2 O11 Mn2 116.9(3) . . ?
C2 O12 Mn1 116.1(3) . 7_664 ?
Mn1 OW1 HW1A 109.1 . . ?
Mn1 OW1 HW1B 109.1 . . ?
HW1A OW1 HW1B 109.5 . . ?
O9 C1 O10 127.4(5) . . ?
O9 C1 C2 116.3(4) . . ?
O10 C1 C2 116.3(4) . . ?
O11 C2 O12 126.8(5) . . ?
O11 C2 C1 116.8(4) . . ?
O12 C2 C1 116.4(4) . . ?
C4 C3 H3 119.6 . . ?
N1 C3 H3 119.6 . . ?
N1 C3 C4 120.7(7) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 117.8(6) . . ?
C4 C5 C10 122.0(5) . . ?
C6 C5 C10 120.2(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.1 . . ?
N1 C7 C6 119.8(7) . . ?
N1 C7 H7 120.1 . . ?
C9 C8 H8 120.8 . . ?
N2 C8 H8 120.8 . . ?
N2 C8 C9 118.4(6) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 120.9(5) . . ?
C9 C10 C11 116.5(6) . . ?
C11 C10 C5 122.6(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
N2 C12 C11 119.7(6) . . ?
N2 C12 H12 120.2 . . ?
C3 N1 C7 121.7(6) . . ?
C3 N1 H1 119.1 . . ?
C7 N1 H1 119.1 . . ?
C8 N2 C12 122.9(6) . . ?
C8 N2 H2 118.6 . . ?
C12 N2 H2 118.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O8 0.86 1.87 2.672(6) 154.8 10_554
N2 H2 O2 0.86 2.21 2.882(7) 135.4 4_564

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
Mn1 O10 C1 O9 177.2(5) 7_664 . . . ?
Mn1 O10 C1 C2 -2.4(7) 7_664 . . . ?
Mn1 O12 C2 O11 175.6(5) 7_664 . . . ?
Mn1 O12 C2 C1 -3.5(7) 7_664 . . . ?
Mn2 O9 C1 O10 177.4(5) . . . . ?
Mn2 O9 C1 C2 -2.9(7) . . . . ?
Mn2 O11 C2 O12 176.4(5) . . . . ?
Mn2 O11 C2 C1 -4.6(7) . . . . ?
O1 S1 O2 Mn1 146.3(3) . . . 5_565 ?
O1 S1 O3 Mn2 -154.3(4) . . . 5_565 ?
O1 S1 O4 Mn2 49.1(6) . . . 14_545 ?
O2 S1 O1 Mn1 148.4(5) . . . . ?
O2 S1 O3 Mn2 86.8(4) . . . 5_565 ?
O2 S1 O4 Mn2 167.1(5) . . . 14_545 ?
O3 S1 O1 Mn1 28.0(6) . . . . ?
O3 S1 O2 Mn1 -93.4(4) . . . 5_565 ?
O3 S1 O4 Mn2 -72.2(6) . . . 14_545 ?
O4 S1 O1 Mn1 -92.9(6) . . . . ?
O4 S1 O2 Mn1 26.7(4) . . . 5_565 ?
O4 S1 O3 Mn2 -33.0(5) . . . 5_565 ?
O5 S2 O6 Mn2 -72.7(7) . . . . ?
O5 S2 O7 Mn2 81.5(5) . . . 14_545 ?
O6 S2 O5 Mn1 -68.1(5) . . . . ?
O6 S2 O7 Mn2 -158.6(5) . . . 14_545 ?
O7 S2 O5 Mn1 49.7(5) . . . . ?
O7 S2 O6 Mn2 168.2(7) . . . . ?
O8 S2 O5 Mn1 170.6(4) . . . . ?
O8 S2 O6 Mn2 47.3(8) . . . . ?
O8 S2 O7 Mn2 -37.9(6) . . . 14_545 ?
O9 C1 C2 O11 5.2(8) . . . . ?
O9 C1 C2 O12 -175.6(6) . . . . ?
O10 C1 C2 O11 -175.1(6) . . . . ?
O10 C1 C2 O12 4.1(8) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C3 C4 C5 C10 179.4(6) . . . . ?
C4 C3 N1 C7 1.2(13) . . . . ?
C4 C5 C6 C7 1.1(13) . . . . ?
C4 C5 C10 C9 179.6(6) . . . . ?
C4 C5 C10 C11 -0.6(10) . . . . ?
C5 C6 C7 N1 -0.2(16) . . . . ?
C5 C10 C11 C12 -179.0(6) . . . . ?
C6 C5 C10 C9 -0.2(10) . . . . ?
C6 C5 C10 C11 179.6(7) . . . . ?
C6 C7 N1 C3 -1.0(15) . . . . ?
C8 C9 C10 C5 179.6(6) . . . . ?
C8 C9 C10 C11 -0.2(10) . . . . ?
C9 C8 N2 C12 -1.2(11) . . . . ?
C9 C10 C11 C12 0.8(10) . . . . ?
C10 C5 C6 C7 -179.1(8) . . . . ?
C10 C11 C12 N2 -1.6(11) . . . . ?
C11 C12 N2 C8 1.8(12) . . . . ?
N1 C3 C4 C5 -0.3(12) . . . . ?
N2 C8 C9 C10 0.4(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -12 0 0.1078 9.0001 -12.0000 -0.0000 0.2614 0.9542 0.1460
-9 12 0 0.0825 -9.0001 12.0000 0.0000 -0.2614 -0.9542 -0.1460
-4 -1 -8 0.1807 -4.0000 -0.9999 -8.0000 0.0258 0.0301 -0.9736
8 -6 6 0.1242 8.0000 -6.0001 6.0000 0.1302 0.5110 0.8112
-5 10 6 0.1043 -5.0001 9.9999 6.0000 -0.1785 -0.8112 0.5978
-5 -14 -1 0.1134 -4.9998 -14.0001 -1.0000 0.9005 0.3614 -0.2319
-3 4 -8 0.1707 -3.0001 4.0002 -8.0000 -0.2728 -0.1299 -0.9456
4 14 0 0.1013 3.9998 14.0001 0.0000 -0.8838 -0.3879 0.1011
0 -10 6 0.1061 0.0001 -10.0002 6.0000 0.6564 0.2789 0.6539
5 1 8 0.1354 5.0000 0.9999 8.0000 -0.0657 0.0199 0.9924
14 5 0 0.1196 13.9999 5.0001 0.0000 -0.8174 0.4903 0.2714
-14 -5 0 0.1142 -13.9999 -5.0001 -0.0000 0.8174 -0.4903 -0.2714
-14 5 0 0.0880 -14.0000 5.0000 -0.0000 0.3002 -0.9103 -0.2527
14 -5 0 0.1115 14.0000 -5.0000 0.0000 -0.3002 0.9103 0.2527
4 -15 0 0.0952 4.0002 -15.0000 -0.0000 0.6162 0.8301 0.0468
-5 -13 4 0.1083 -4.9998 -13.0002 4.0000 0.9648 0.2018 0.3305
-2 -9 7 0.1075 -1.9999 -9.0002 7.0000 0.7078 0.1133 0.7305
-5 -1 8 0.1087 -4.9999 -1.0002 8.0000 0.4369 -0.3962 0.8014
-13 -2 4 0.0954 -12.9999 -2.0002 4.0000 0.7152 -0.6603 0.2013

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1936743'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-07-29 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H6 In3 O26 P5, C4 H14 N2, 2(H2 O)'
_chemical_formula_sum            'C7 H27 In3 N2 O29 P5'
_chemical_formula_weight         1102.61
_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'
In In -0.7276 1.3100 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7933(3)
_cell_length_b                   11.9038(3)
_cell_length_c                   13.2892(3)
_cell_angle_alpha                107.688(2)
_cell_angle_beta                 95.217(2)
_cell_angle_gamma                99.513(2)
_cell_volume                     1586.11(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9150
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -84.00   10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6631  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6631   38.0000    0.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0528350000
_diffrn_orient_matrix_UB_12      0.0276018000
_diffrn_orient_matrix_UB_13      -0.0040339000
_diffrn_orient_matrix_UB_21      0.0413933000
_diffrn_orient_matrix_UB_22      0.0530551000
_diffrn_orient_matrix_UB_23      0.0003414000
_diffrn_orient_matrix_UB_31      -0.0061294000
_diffrn_orient_matrix_UB_32      -0.0224401000
_diffrn_orient_matrix_UB_33      -0.0565209000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5861
_reflns_number_total             6488
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+0.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O27(H27A,H27B), O28(H28A,H28B)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), N2(H2A,H2B,H2C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O12(H12), O16(H16), O19(H19), O20(H20)
;
_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
In1 In 0.76236(2) 0.48672(2) 0.48538(2) 0.01317(6) Uani 1 1 d . . . . .
In2 In 0.92770(2) 0.78591(2) 0.82084(2) 0.01408(6) Uani 1 1 d . . . . .
In3 In 0.76283(2) 0.49611(2) 0.98530(2) 0.01321(6) Uani 1 1 d . . . . .
P1 P 0.72043(7) 0.53512(7) 0.73902(6) 0.01285(16) Uani 1 1 d . . . . .
P2 P 0.70277(7) 0.43016(7) 0.21170(6) 0.01536(17) Uani 1 1 d . . . . .
P3 P 0.95833(7) 0.29905(7) 0.41046(6) 0.01396(16) Uani 1 1 d . . . . .
P4 P 0.96435(7) 0.30147(7) 0.97891(6) 0.01360(16) Uani 1 1 d . . . . .
P5 P 0.76818(9) 0.94138(8) 0.68750(7) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.7883(2) 0.4859(2) 0.64405(16) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.7591(2) 0.4789(2) 0.82282(16) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.7504(2) 0.67217(19) 0.78268(17) 0.0205(5) Uani 1 1 d . . . . .
O4 O 0.57558(19) 0.4918(2) 0.69817(17) 0.0215(5) Uani 1 1 d . . . . .
H4 H 0.5362 0.5313 0.7409 0.032 Uiso 1 1 calc GR . . . .
O5 O 0.7502(2) 0.4973(2) 0.32889(16) 0.0235(5) Uani 1 1 d . . . . .
O6 O 0.7738(2) 0.5046(2) 0.15052(16) 0.0215(5) Uani 1 1 d . . . . .
O7 O 0.5614(2) 0.4053(2) 0.18057(17) 0.0280(6) Uani 1 1 d . . . . .
O8 O 0.7379(2) 0.3018(2) 0.1793(2) 0.0295(6) Uani 1 1 d . . . . .
H8 H 0.8145 0.3089 0.1961 0.044 Uiso 1 1 calc GR . . . .
O9 O 0.8330(2) 0.32718(19) 0.44281(16) 0.0200(5) Uani 1 1 d . . . . .
O10 O 1.0705(2) 0.3819(2) 0.49050(17) 0.0241(5) Uani 1 1 d . . . . .
O11 O 0.9684(2) 0.29694(19) 0.29671(16) 0.0196(5) Uani 1 1 d . . . . .
O12 O 0.9523(2) 0.16736(19) 0.41608(18) 0.0231(5) Uani 1 1 d . . . . .
H12 H 1.0054 0.1369 0.3828 0.035 Uiso 1 1 calc GR . . . .
O13 O 0.8512(2) 0.3495(2) 0.94777(17) 0.0258(5) Uani 1 1 d . . . . .
O14 O 0.9846(2) 0.31385(19) 1.09641(16) 0.0199(5) Uani 1 1 d . . . . .
O15 O 1.0848(2) 0.3577(2) 0.94531(18) 0.0281(6) Uani 1 1 d . . . . .
O16 O 0.9386(2) 0.16401(19) 0.91287(17) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.8702 0.1452 0.8736 0.033 Uiso 1 1 calc GR . . . .
O17 O 0.8750(2) 0.8851(2) 0.71787(17) 0.0250(5) Uani 1 1 d . . . . .
O18 O 0.7479(2) 1.0503(2) 0.7705(2) 0.0399(7) Uani 1 1 d . . . . .
O19 O 0.6402(3) 0.8493(2) 0.6572(3) 0.0562(9) Uani 1 1 d . . . . .
H19 H 0.6526 0.7816 0.6284 0.084 Uiso 1 1 calc GR . . . .
O20 O 0.8036(3) 0.9686(3) 0.5840(2) 0.0544(9) Uani 1 1 d . . . . .
H20 H 0.7503 1.0010 0.5626 0.082 Uiso 1 1 calc GR . . . .
O21 O 0.56852(19) 0.37476(19) 0.45228(16) 0.0178(5) Uani 1 1 d . . . . .
O22 O 0.36762(18) 0.38250(18) 0.47327(16) 0.0159(4) Uani 1 1 d . . . . .
O23 O 0.8536(2) 0.89855(19) 0.95562(16) 0.0204(5) Uani 1 1 d . . . . .
O24 O 0.9130(2) 1.05976(18) 1.10143(16) 0.0191(5) Uani 1 1 d . . . . .
O25 O 0.5714(2) 0.37849(19) 0.94412(17) 0.0195(5) Uani 1 1 d . . . . .
O26 O 0.37039(19) 0.37965(19) 0.96944(17) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.4829(3) 0.4306(3) 0.4788(2) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.9336(3) 0.9882(3) 1.0167(2) 0.0174(7) Uani 1 1 d . . . . .
C3 C 0.4829(3) 0.4305(3) 0.9754(2) 0.0156(6) Uani 1 1 d . . . . .
C4 C 1.1040(4) 0.2203(3) 0.6460(3) 0.0321(9) Uani 1 1 d . . . . .
H4A H 1.1360 0.2711 0.6054 0.039 Uiso 1 1 calc R . . . .
H4B H 1.0852 0.1377 0.5985 0.039 Uiso 1 1 calc R . . . .
C5 C 0.9827(3) 0.2528(3) 0.6808(3) 0.0310(8) Uani 1 1 d . . . . .
H5A H 0.9142 0.2153 0.6213 0.037 Uiso 1 1 calc R . . . .
H5B H 0.9631 0.2205 0.7377 0.037 Uiso 1 1 calc R . . . .
C6 C 1.1835(4) 0.1342(4) 0.7814(3) 0.0413(10) Uani 1 1 d . . . . .
H6A H 1.0987 0.1253 0.7986 0.062 Uiso 1 1 calc GR . . . .
H6B H 1.2433 0.1532 0.8452 0.062 Uiso 1 1 calc GR . . . .
H6C H 1.1933 0.0604 0.7307 0.062 Uiso 1 1 calc GR . . . .
C7 C 1.3334(4) 0.2396(4) 0.6971(3) 0.0440(10) Uani 1 1 d . . . . .
H7A H 1.3326 0.1675 0.6393 0.066 Uiso 1 1 calc GR . . . .
H7B H 1.3982 0.2477 0.7548 0.066 Uiso 1 1 calc GR . . . .
H7C H 1.3507 0.3080 0.6729 0.066 Uiso 1 1 calc GR . . . .
N1 N 1.2068(3) 0.2325(3) 0.7349(2) 0.0281(7) Uani 1 1 d . . . . .
H1 H 1.2092 0.3084 0.7916 0.034 Uiso 1 1 calc R . . . .
N2 N 0.9886(3) 0.3850(3) 0.7192(3) 0.0381(8) Uani 1 1 d . . . . .
H2A H 1.0036 0.4147 0.6666 0.046 Uiso 1 1 calc GR . . . .
H2B H 1.0507 0.4199 0.7743 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.9148 0.3993 0.7397 0.046 Uiso 1 1 calc GR . . . .
O27 O 0.6345(5) 0.2173(4) 0.7048(4) 0.1005(15) Uani 1 1 d . . . . .
H27A H 0.6783 0.1872 0.7423 0.151 Uiso 1 1 d G . . . .
H27B H 0.6444 0.2927 0.7362 0.151 Uiso 1 1 d G . . . .
O28 O 0.6506(8) 0.0787(6) 0.5054(5) 0.164(3) Uani 1 1 d . . . . .
H28A H 0.6125 0.1365 0.5279 0.245 Uiso 1 1 d G . . . .
H28B H 0.6642 0.0793 0.4435 0.245 Uiso 1 1 d G . . . .


_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
In1 O1 2.1048(19) . ?
In1 O5 2.115(2) . ?
In1 O9 2.100(2) . ?
In1 O10 2.112(2) 2_766 ?
In1 O21 2.214(2) . ?
In1 O22 2.244(2) 2_666 ?
In2 O3 2.075(2) . ?
In2 O11 2.102(2) 2_766 ?
In2 O14 2.1192(19) 2_767 ?
In2 O17 2.157(2) . ?
In2 O23 2.191(2) . ?
In2 O24 2.209(2) 2_777 ?
In3 O2 2.102(2) . ?
In3 O6 2.158(2) 1_556 ?
In3 O13 2.076(2) . ?
In3 O15 2.095(2) 2_767 ?
In3 O25 2.214(2) . ?
In3 O26 2.222(2) 2_667 ?
P1 O1 1.528(2) . ?
P1 O2 1.524(2) . ?
P1 O3 1.523(2) . ?
P1 O4 1.554(2) . ?
P2 O5 1.513(2) . ?
P2 O6 1.537(2) . ?
P2 O7 1.499(2) . ?
P2 O8 1.577(2) . ?
P3 O9 1.515(2) . ?
P3 O10 1.518(2) . ?
P3 O11 1.518(2) . ?
P3 O12 1.583(2) . ?
P4 O13 1.508(2) . ?
P4 O14 1.515(2) . ?
P4 O15 1.528(2) . ?
P4 O16 1.568(2) . ?
P5 O17 1.509(2) . ?
P5 O18 1.488(3) . ?
P5 O19 1.550(3) . ?
P5 O20 1.571(3) . ?
O4 H4 0.8200 . ?
O6 In3 2.158(2) 1_554 ?
O8 H8 0.8200 . ?
O10 In1 2.112(2) 2_766 ?
O11 In2 2.102(2) 2_766 ?
O12 H12 0.8200 . ?
O14 In2 2.1192(19) 2_767 ?
O15 In3 2.095(2) 2_767 ?
O16 H16 0.8200 . ?
O19 H19 0.8200 . ?
O20 H20 0.8200 . ?
O21 C1 1.242(4) . ?
O22 In1 2.244(2) 2_666 ?
O22 C1 1.266(3) . ?
O23 C2 1.259(4) . ?
O24 In2 2.209(2) 2_777 ?
O24 C2 1.253(4) . ?
O25 C3 1.257(4) . ?
O26 In3 2.222(2) 2_667 ?
O26 C3 1.248(4) . ?
C1 C1 1.541(6) 2_666 ?
C2 C2 1.545(6) 2_777 ?
C3 C3 1.548(6) 2_667 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.499(5) . ?
C4 N1 1.500(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N2 1.488(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N1 1.479(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 N1 1.496(5) . ?
N1 H1 0.9800 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
O27 H27A 0.8499 . ?
O27 H27B 0.8501 . ?
O28 H28A 0.8498 . ?
O28 H28B 0.8502 . ?

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 In1 O5 175.47(8) . . ?
O1 In1 O10 93.34(8) . 2_766 ?
O1 In1 O21 92.18(8) . . ?
O1 In1 O22 90.78(8) . 2_666 ?
O5 In1 O21 92.31(8) . . ?
O5 In1 O22 89.94(8) . 2_666 ?
O9 In1 O1 87.26(8) . . ?
O9 In1 O5 93.37(9) . . ?
O9 In1 O10 101.49(9) . 2_766 ?
O9 In1 O21 88.31(8) . . ?
O9 In1 O22 162.63(8) . 2_666 ?
O10 In1 O5 82.14(8) 2_766 . ?
O10 In1 O21 168.96(8) 2_766 . ?
O10 In1 O22 95.85(8) 2_766 2_666 ?
O21 In1 O22 74.51(7) . 2_666 ?
O3 In2 O11 104.55(8) . 2_766 ?
O3 In2 O14 95.49(8) . 2_767 ?
O3 In2 O17 92.75(8) . . ?
O3 In2 O23 86.59(8) . . ?
O3 In2 O24 162.48(8) . 2_777 ?
O11 In2 O14 81.25(8) 2_766 2_767 ?
O11 In2 O17 87.06(8) 2_766 . ?
O11 In2 O23 168.86(8) 2_766 . ?
O11 In2 O24 92.92(8) 2_766 2_777 ?
O14 In2 O17 167.08(9) 2_767 . ?
O14 In2 O23 97.70(8) 2_767 . ?
O14 In2 O24 88.41(8) 2_767 2_777 ?
O17 In2 O23 92.70(8) . . ?
O17 In2 O24 86.70(8) . 2_777 ?
O23 In2 O24 75.95(8) . 2_777 ?
O2 In3 O6 176.24(8) . 1_556 ?
O2 In3 O25 88.61(8) . . ?
O2 In3 O26 100.55(8) . 2_667 ?
O6 In3 O25 91.89(8) 1_556 . ?
O6 In3 O26 83.17(8) 1_556 2_667 ?
O13 In3 O2 84.39(8) . . ?
O13 In3 O6 91.87(8) . 1_556 ?
O13 In3 O15 103.03(10) . 2_767 ?
O13 In3 O25 92.21(9) . . ?
O13 In3 O26 165.90(9) . 2_667 ?
O15 In3 O2 100.76(9) 2_767 . ?
O15 In3 O6 79.72(8) 2_767 1_556 ?
O15 In3 O25 162.74(9) 2_767 . ?
O15 In3 O26 89.11(9) 2_767 2_667 ?
O25 In3 O26 74.84(8) . 2_667 ?
O1 P1 O4 106.77(12) . . ?
O2 P1 O1 106.76(12) . . ?
O2 P1 O4 109.89(13) . . ?
O3 P1 O1 112.50(13) . . ?
O3 P1 O2 112.20(12) . . ?
O3 P1 O4 108.57(13) . . ?
O5 P2 O6 105.84(12) . . ?
O5 P2 O8 110.22(13) . . ?
O6 P2 O8 108.75(14) . . ?
O7 P2 O5 115.00(13) . . ?
O7 P2 O6 112.47(13) . . ?
O7 P2 O8 104.50(13) . . ?
O9 P3 O10 111.71(13) . . ?
O9 P3 O11 111.67(12) . . ?
O9 P3 O12 103.08(12) . . ?
O10 P3 O11 112.92(13) . . ?
O10 P3 O12 107.90(13) . . ?
O11 P3 O12 108.99(12) . . ?
O13 P4 O14 112.96(13) . . ?
O13 P4 O15 111.55(14) . . ?
O13 P4 O16 107.20(13) . . ?
O14 P4 O15 111.36(12) . . ?
O14 P4 O16 108.00(12) . . ?
O15 P4 O16 105.32(13) . . ?
O17 P5 O19 110.53(15) . . ?
O17 P5 O20 103.17(15) . . ?
O18 P5 O17 116.13(14) . . ?
O18 P5 O19 106.35(17) . . ?
O18 P5 O20 112.25(17) . . ?
O19 P5 O20 108.3(2) . . ?
P1 O1 In1 132.18(12) . . ?
P1 O2 In3 142.99(14) . . ?
P1 O3 In2 127.58(13) . . ?
P1 O4 H4 109.5 . . ?
P2 O5 In1 145.52(14) . . ?
P2 O6 In3 135.00(13) . 1_554 ?
P2 O8 H8 109.5 . . ?
P3 O9 In1 133.01(13) . . ?
P3 O10 In1 145.72(13) . 2_766 ?
P3 O11 In2 134.44(12) . 2_766 ?
P3 O12 H12 109.5 . . ?
P4 O13 In3 144.58(14) . . ?
P4 O14 In2 131.49(13) . 2_767 ?
P4 O15 In3 137.01(14) . 2_767 ?
P4 O16 H16 109.5 . . ?
P5 O17 In2 141.50(14) . . ?
P5 O19 H19 109.5 . . ?
P5 O20 H20 109.5 . . ?
C1 O21 In1 115.44(19) . . ?
C1 O22 In1 114.60(18) . 2_666 ?
C2 O23 In2 114.6(2) . . ?
C2 O24 In2 113.88(19) . 2_777 ?
C3 O25 In3 115.09(19) . . ?
C3 O26 In3 114.69(19) . 2_667 ?
O21 C1 O22 125.0(3) . . ?
O21 C1 C1 118.4(3) . 2_666 ?
O22 C1 C1 116.5(3) . 2_666 ?
O23 C2 C2 117.2(3) . 2_777 ?
O24 C2 O23 124.9(3) . . ?
O24 C2 C2 117.9(3) . 2_777 ?
O25 C3 C3 116.8(3) . 2_667 ?
O26 C3 O25 125.5(3) . . ?
O26 C3 C3 117.7(3) . 2_667 ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C5 C4 N1 115.2(3) . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C5 C4 113.1(3) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
C4 N1 H1 107.7 . . ?
C6 N1 C4 112.8(3) . . ?
C6 N1 C7 110.3(3) . . ?
C6 N1 H1 107.7 . . ?
C7 N1 C4 110.4(3) . . ?
C7 N1 H1 107.7 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
H27A O27 H27B 109.5 . . ?
H28A O28 H28B 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
N1 H1 O6 0.98 2.09 2.997(4) 152.8 2_766
N2 H2A O10 0.89 2.45 3.233(4) 147.2 .
N2 H2B O6 0.89 1.99 2.828(4) 157.5 2_766
N2 H2C O1 0.89 2.34 2.882(4) 119.1 .
N2 H2C O2 0.89 2.27 3.143(4) 165.3 .

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
In1 O21 C1 O22 -175.0(2) . . . . ?
In1 O21 C1 C1 5.5(4) . . . 2_666 ?
In1 O22 C1 O21 -174.8(2) 2_666 . . . ?
In1 O22 C1 C1 4.8(4) 2_666 . . 2_666 ?
In2 O23 C2 O24 -175.7(2) . . . . ?
In2 O23 C2 C2 5.1(4) . . . 2_777 ?
In2 O24 C2 O23 -175.2(2) 2_777 . . . ?
In2 O24 C2 C2 4.0(4) 2_777 . . 2_777 ?
In3 O25 C3 O26 -173.1(2) . . . . ?
In3 O25 C3 C3 7.5(4) . . . 2_667 ?
In3 O26 C3 O25 -172.7(2) 2_667 . . . ?
In3 O26 C3 C3 6.7(4) 2_667 . . 2_667 ?
O1 P1 O2 In3 163.4(2) . . . . ?
O1 P1 O3 In2 -48.89(18) . . . . ?
O2 P1 O1 In1 165.68(16) . . . . ?
O2 P1 O3 In2 71.52(19) . . . . ?
O3 P1 O1 In1 -70.83(19) . . . . ?
O3 P1 O2 In3 39.7(3) . . . . ?
O4 P1 O1 In1 48.2(2) . . . . ?
O4 P1 O2 In3 -81.2(2) . . . . ?
O4 P1 O3 In2 -166.83(14) . . . . ?
O5 P2 O6 In3 -173.31(18) . . . 1_554 ?
O6 P2 O5 In1 -163.8(2) . . . . ?
O7 P2 O5 In1 71.4(3) . . . . ?
O7 P2 O6 In3 -47.0(2) . . . 1_554 ?
O8 P2 O5 In1 -46.4(3) . . . . ?
O8 P2 O6 In3 68.3(2) . . . 1_554 ?
O9 P3 O10 In1 -119.3(3) . . . 2_766 ?
O9 P3 O11 In2 -155.74(16) . . . 2_766 ?
O10 P3 O9 In1 52.2(2) . . . . ?
O10 P3 O11 In2 77.4(2) . . . 2_766 ?
O11 P3 O9 In1 -75.37(19) . . . . ?
O11 P3 O10 In1 7.6(3) . . . 2_766 ?
O12 P3 O9 In1 167.76(15) . . . . ?
O12 P3 O10 In1 128.1(2) . . . 2_766 ?
O12 P3 O11 In2 -42.5(2) . . . 2_766 ?
O13 P4 O14 In2 153.73(16) . . . 2_767 ?
O13 P4 O15 In3 93.7(2) . . . 2_767 ?
O14 P4 O13 In3 50.7(3) . . . . ?
O14 P4 O15 In3 -33.5(3) . . . 2_767 ?
O15 P4 O13 In3 -75.6(3) . . . . ?
O15 P4 O14 In2 -79.8(2) . . . 2_767 ?
O16 P4 O13 In3 169.6(2) . . . . ?
O16 P4 O14 In2 35.4(2) . . . 2_767 ?
O16 P4 O15 In3 -150.4(2) . . . 2_767 ?
O18 P5 O17 In2 69.6(3) . . . . ?
O19 P5 O17 In2 -51.6(3) . . . . ?
O20 P5 O17 In2 -167.1(2) . . . . ?
C5 C4 N1 C6 75.4(4) . . . . ?
C5 C4 N1 C7 -160.7(3) . . . . ?
N1 C4 C5 N2 79.5(4) . . . . ?

_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 0.500 1.000 1.000 207.8 60.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
