# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cr211m
_audit_block_doi                 10.5517/cc708vb
_database_code_depnum_ccdc_archive 'CCDC 208811'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ja034014r 2003
_audit_update_record             
;
2003-04-22 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H24 Ag B22 Cl18 N'
_chemical_formula_weight         1970.78

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   23.915(5)
_cell_length_b                   25.140(4)
_cell_length_c                   13.047(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7844(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56990
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.71
_reflns_number_total             6860
_reflns_number_gt                4939
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1010P)²+37.0525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6860
_refine_ls_number_parameters     663
_refine_ls_number_restraints     1164
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 1.0000 0.5000 0.0704(3) Uani 1 2 d S . .
C1 C 0.2654(2) 0.9892(3) 0.3684(5) 0.0472(15) Uani 1 1 d . . .
H1 H 0.2315 0.9971 0.3122 0.057 Uiso 1 1 calc R . .
B2 B 0.3096(3) 0.9380(3) 0.3424(5) 0.0437(16) Uani 1 1 d . . .
H2 H 0.3075 0.9117 0.2741 0.052 Uiso 1 1 calc R . .
B3 B 0.2593(3) 0.9339(3) 0.4409(5) 0.0440(16) Uani 1 1 d . . .
H3 H 0.2242 0.9051 0.4365 0.053 Uiso 1 1 calc R . .
B4 B 0.2497(3) 0.9983(3) 0.4945(5) 0.0428(15) Uani 1 1 d . . .
H4 H 0.2086 1.0113 0.5254 0.051 Uiso 1 1 calc R . .
B5 B 0.2940(3) 1.0427(3) 0.4261(6) 0.0451(16) Uani 1 1 d . . .
H5 H 0.2818 1.0847 0.4121 0.054 Uiso 1 1 calc R . .
B6 B 0.3312(3) 1.0055(3) 0.3323(5) 0.0427(15) Uani 1 1 d . . .
H6 H 0.3433 1.0231 0.2575 0.051 Uiso 1 1 calc R . .
B7 B 0.3639(3) 1.0236(2) 0.4490(5) 0.0346(13) Uani 1 1 d . . .
B8 B 0.3741(3) 0.9587(2) 0.3971(5) 0.0356(13) Uani 1 1 d . . .
B9 B 0.3290(3) 0.9139(2) 0.4645(5) 0.0350(13) Uani 1 1 d . . .
B10 B 0.2920(3) 0.9514(2) 0.5591(5) 0.0342(13) Uani 1 1 d . . .
B11 B 0.3136(3) 1.0193(2) 0.5495(5) 0.0364(14) Uani 1 1 d . . .
B12 B 0.3631(2) 0.9668(2) 0.5322(4) 0.0299(12) Uani 1 1 d . . .
Cl1 Cl 0.42059(6) 1.07120(5) 0.45277(13) 0.0469(4) Uani 1 1 d . . .
Cl2 Cl 0.44179(6) 0.93906(6) 0.34999(11) 0.0454(4) Uani 1 1 d . . .
Cl3 Cl 0.34832(7) 0.84561(5) 0.48557(13) 0.0499(4) Uani 1 1 d . . .
Cl4 Cl 0.27210(7) 0.92185(6) 0.67813(11) 0.0486(4) Uani 1 1 d . . .
Cl5 Cl 0.31732(7) 1.06262(6) 0.65886(12) 0.0546(4) Uani 1 1 d . . .
Cl6 Cl 0.41831(6) 0.95481(6) 0.62192(11) 0.0432(4) Uani 1 1 d . . .
Cl1A Cl -0.00140(13) 0.81244(12) 0.0234(2) 0.0758(11) Uani 0.678(6) 1 d PDU . 1
C1A C 0.0522(3) 0.77762(16) 0.0808(4) 0.059(3) Uani 0.678(6) 1 d PDU . 1
C2A C 0.0958(3) 0.8052(2) 0.1276(6) 0.083(4) Uani 0.678(6) 1 d PDU . 1
H2AA H 0.0958 0.8426 0.1275 0.100 Uiso 0.678(6) 1 calc PR . 1
C3A C 0.1391(4) 0.77777(17) 0.1741(9) 0.079(4) Uani 0.678(6) 1 d PDU . 1
H3AA H 0.1685 0.7965 0.2056 0.095 Uiso 0.678(6) 1 calc PR . 1
Cl1B Cl 0.1762(4) 0.8121(3) 0.3027(7) 0.116(3) Uani 0.322(6) 1 d PDU . 2
C1B C 0.1367(5) 0.77754(18) 0.2149(9) 0.092(7) Uani 0.322(6) 1 d PDU . 2
C2B C 0.1048(7) 0.8051(3) 0.1438(12) 0.094(7) Uani 0.322(6) 1 d PDU . 2
H2BA H 0.1048 0.8425 0.1438 0.113 Uiso 0.322(6) 1 calc PR . 2
C3B C 0.0729(10) 0.77757(18) 0.0729(16) 0.103(8) Uani 0.322(6) 1 d PDU . 2
H3BA H 0.0513 0.7963 0.0247 0.124 Uiso 0.322(6) 1 calc PR . 2
Cl1C Cl 0.1356(2) 0.8119(3) 0.8282(5) 0.299(5) Uani 0.903(11) 1 d PDU . 3
C1C C 0.16333(19) 0.77662(16) 0.7294(6) 0.094(3) Uani 0.903(11) 1 d PDU . 3
C2C C 0.1860(3) 0.8047(2) 0.6485(7) 0.141(4) Uani 0.903(11) 1 d PDU . 3
H2CA H 0.1860 0.8421 0.6485 0.169 Uiso 0.903(11) 1 calc PR . 3
C3C C 0.2085(3) 0.77708(17) 0.5686(8) 0.156(7) Uani 0.903(11) 1 d PDU . 3
H3CA H 0.2241 0.7956 0.5129 0.187 Uiso 0.903(11) 1 calc PR . 3
Cl1D Cl 0.1555(11) 0.8122(4) 0.762(4) 0.200(15) Uani 0.097(11) 1 d PDU . 4
C1D C 0.1745(12) 0.77747(19) 0.654(4) 0.123(11) Uani 0.097(11) 1 d PDU . 4
C2D C 0.190(2) 0.8051(3) 0.566(4) 0.133(12) Uani 0.097(11) 1 d PDU . 4
H2DA H 0.1899 0.8425 0.5658 0.159 Uiso 0.097(11) 1 calc PR . 4
C3D C 0.205(3) 0.77756(19) 0.478(4) 0.144(15) Uani 0.097(11) 1 d PDU . 4
H3DA H 0.2156 0.7962 0.4190 0.172 Uiso 0.097(11) 1 calc PR . 4
Cl1E Cl -0.0548(3) 1.0214(3) 0.6405(4) 0.0950(16) Uani 0.50 1 d PDU A -5
Cl2E Cl -0.0745(3) 1.0281(3) 0.4021(6) 0.126(3) Uani 0.50 1 d PDU A -5
C1E C -0.0038(4) 1.0016(3) 0.5556(6) 0.073(4) Uani 0.50 1 d PDU A -5
C2E C -0.0124(4) 1.0045(3) 0.4513(6) 0.080(4) Uani 0.50 1 d PDU A -5
C3E C 0.0294(5) 0.9883(4) 0.3840(8) 0.099(5) Uani 0.50 1 d PDU A -5
H3EA H 0.0237 0.9902 0.3129 0.119 Uiso 0.50 1 calc PR A -5
C4E C 0.0796(5) 0.9693(5) 0.4225(10) 0.101(5) Uani 0.50 1 d PDU A -5
H4EA H 0.1079 0.9583 0.3772 0.122 Uiso 0.50 1 calc PR A -5
C5E C 0.0882(5) 0.9663(5) 0.5268(11) 0.107(5) Uani 0.50 1 d PDU A -5
H5EA H 0.1223 0.9533 0.5524 0.128 Uiso 0.50 1 calc PR A -5
C6E C 0.0466(4) 0.9824(4) 0.5939(9) 0.081(4) Uani 0.50 1 d PDU A -5
H6EA H 0.0524 0.9805 0.6650 0.098 Uiso 0.50 1 calc PR A -5
C1F C 0.4507(4) 0.8662(3) 0.8616(6) 0.270(5) Uani 1 1 d DU . 6
C2F C 0.4058(3) 0.8836(3) 0.9274(6) 0.274(6) Uani 1 1 d DU . 6
C3F C 0.3535(4) 0.8661(3) 0.8826(6) 0.269(5) Uani 1 1 d DU . 6
C4F C 0.3667(4) 0.8372(3) 0.7891(6) 0.243(5) Uani 1 1 d DU . 6
C5F C 0.4266(4) 0.8373(3) 0.7766(6) 0.237(5) Uani 1 1 d DU . 6
C6F C 0.4965(4) 0.8505(3) 0.9012(8) 0.284(6) Uani 1 1 d DU . 6
C7F C 0.5238(4) 0.8038(2) 0.8609(9) 0.284(7) Uani 1 1 d DU . 6
C8F C 0.5479(3) 0.7751(2) 0.9457(10) 0.287(7) Uani 1 1 d DU . 6
C9F C 0.5358(4) 0.8041(2) 1.0392(9) 0.292(7) Uani 1 1 d DU . 6
C10F C 0.5028(4) 0.8502(3) 1.0112(8) 0.292(6) Uani 1 1 d DU . 6
C11F C 0.4117(3) 0.8842(4) 1.0238(6) 0.275(6) Uani 1 1 d DU . 6
C12F C 0.4642(4) 0.8663(3) 1.0686(7) 0.283(6) Uani 1 1 d DU . 6
C13F C 0.4513(5) 0.8378(3) 1.1633(6) 0.254(6) Uani 1 1 d DU . 6
C14F C 0.3904(5) 0.8384(3) 1.1773(6) 0.240(6) Uani 1 1 d DU . 6
C15F C 0.3662(4) 0.8674(3) 1.0904(6) 0.263(6) Uani 1 1 d DU . 6
C16F C 0.3143(4) 0.8506(3) 0.9396(7) 0.282(6) Uani 1 1 d DU . 6
C17F C 0.3200(4) 0.8517(3) 1.0509(7) 0.273(6) Uani 1 1 d DU . 6
C18F C 0.2924(4) 0.8044(2) 1.0916(8) 0.275(7) Uani 1 1 d DU . 6
C19F C 0.2680(3) 0.7753(2) 1.0056(9) 0.286(7) Uani 1 1 d DU . 6
C20F C 0.2813(4) 0.8042(2) 0.9117(9) 0.284(7) Uani 1 1 d DU . 6
C21F C 0.5031(5) 0.77878(18) 0.7860(9) 0.253(7) Uani 1 1 d DU . 6
C22F C 0.4512(5) 0.7967(2) 0.7399(7) 0.220(6) Uani 1 1 d DU . 6
C23F C 0.4191(6) 0.7500 0.7112(9) 0.193(6) Uani 1 2 d SDU . 6
C24F C 0.3658(6) 0.7500 0.7228(9) 0.208(6) Uani 1 2 d SDU . 6
N25F N 0.3383(5) 0.7966(2) 0.7645(7) 0.240(5) Uani 0.50 1 d PU . 6
C25F C 0.3383(5) 0.7966(2) 0.7645(7) 0.240(5) Uani 0.50 1 d PDU . 6
C26F C 0.2933(4) 0.77880(18) 0.8307(8) 0.262(6) Uani 1 1 d DU . 6
C27F C 0.3126(5) 0.77940(18) 1.1680(8) 0.256(7) Uani 1 1 d DU . 6
C28F C 0.3658(5) 0.7975(3) 1.2132(7) 0.232(6) Uani 1 1 d DU . 6
C29F C 0.3984(6) 0.7500 1.2426(9) 0.214(7) Uani 1 2 d SDU . 6
C30F C 0.4517(6) 0.7500 1.2288(9) 0.237(7) Uani 1 2 d SDU . 6
C31F C 0.4794(5) 0.7968(3) 1.1871(8) 0.248(6) Uani 1 1 d DU . 6
C32F C 0.5244(4) 0.77884(18) 1.1206(9) 0.274(7) Uani 1 1 d DU . 6


_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
Ag1 Cl1 2.6815(15) . ?
Ag1 Cl1 2.6815(15) 5_676 ?
Ag1 Cl6 2.7637(15) . ?
Ag1 Cl6 2.7637(15) 5_676 ?
Ag1 Cl2 2.8488(15) . ?
Ag1 Cl2 2.8488(15) 5_676 ?
C1 B3 1.687(10) . ?
C1 B5 1.688(10) . ?
C1 B6 1.695(9) . ?
C1 B2 1.699(9) . ?
C1 B4 1.704(9) . ?
B2 B3 1.764(10) . ?
B2 B9 1.767(9) . ?
B2 B6 1.780(10) . ?
B2 B8 1.780(9) . ?
B3 B9 1.770(9) . ?
B3 B4 1.778(10) . ?
B3 B10 1.784(9) . ?
B4 B10 1.769(9) . ?
B4 B11 1.770(10) . ?
B4 B5 1.780(10) . ?
B5 B7 1.764(9) . ?
B5 B11 1.778(9) . ?
B5 B6 1.779(10) . ?
B6 B7 1.770(9) . ?
B6 B8 1.776(9) . ?
B7 B8 1.781(9) . ?
B7 B11 1.782(9) . ?
B7 B12 1.794(8) . ?
B7 Cl1 1.811(6) . ?
B8 B9 1.791(9) . ?
B8 B12 1.794(8) . ?
B8 Cl2 1.800(6) . ?
B9 B10 1.787(8) . ?
B9 B12 1.792(8) . ?
B9 Cl3 1.799(6) . ?
B10 B12 1.779(8) . ?
B10 Cl4 1.786(6) . ?
B10 B11 1.788(8) . ?
B11 B12 1.788(8) . ?
B11 Cl5 1.797(6) . ?
B12 Cl6 1.789(6) . ?
Cl1A C1A 1.723(6) . ?
C1A C1A 1.389(8) 7_575 ?
C1A C2A 1.393(6) . ?
C2A C3A 1.385(6) . ?
C3A C3A 1.396(9) 7_575 ?
Cl1B C1B 1.719(7) . ?
C1B C1B 1.385(9) 7_575 ?
C1B C2B 1.388(6) . ?
C2B C3B 1.384(7) . ?
C3B C3B 1.386(9) 7_575 ?
Cl1C C1C 1.700(6) . ?
C1C C1C 1.338(8) 7_575 ?
C1C C2C 1.381(6) . ?
C2C C3C 1.363(6) . ?
C3C C3C 1.362(9) 7_575 ?
Cl1D C1D 1.722(8) . ?
C1D C1D 1.381(9) 7_575 ?
C1D C2D 1.389(7) . ?
C2D C3D 1.383(7) . ?
C3D C3D 1.386(9) 7_575 ?
Cl1E C1E 1.723(8) . ?
Cl2E C2E 1.722(8) . ?
C1E C2E 1.378(8) . ?
C1E C6E 1.390(8) . ?
C2E C3E 1.392(8) . ?
C3E C4E 1.385(9) . ?
C4E C5E 1.378(9) . ?
C5E C6E 1.385(9) . ?
C1F C6F 1.273(9) . ?
C1F C2F 1.442(8) . ?
C1F C5F 1.446(8) . ?
C2F C11F 1.266(9) . ?
C2F C3F 1.449(8) . ?
C3F C16F 1.258(9) . ?
C3F C4F 1.455(8) . ?
C4F C25F 1.266(9) . ?
C4F N25F 1.266(9) . ?
C4F C5F 1.443(8) . ?
C5F C22F 1.271(9) . ?
C6F C10F 1.444(8) . ?
C6F C7F 1.444(8) . ?
C7F C21F 1.263(10) . ?
C7F C8F 1.441(8) . ?
C8F C8F 1.261(12) 7_575 ?
C8F C9F 1.450(8) . ?
C9F C32F 1.266(11) . ?
C9F C10F 1.450(9) . ?
C10F C12F 1.257(10) . ?
C11F C15F 1.454(8) . ?
C11F C12F 1.457(8) . ?
C12F C13F 1.462(8) . ?
C13F C31F 1.269(10) . ?
C13F C14F 1.468(8) . ?
C14F C28F 1.274(10) . ?
C14F C15F 1.468(8) . ?
C15F C17F 1.280(10) . ?
C16F C20F 1.456(8) . ?
C16F C17F 1.459(8) . ?
C17F C18F 1.462(8) . ?
C18F C27F 1.273(11) . ?
C18F C19F 1.461(8) . ?
C19F C19F 1.273(12) 7_575 ?
C19F C20F 1.459(8) . ?
C20F C26F 1.266(11) . ?
C21F C21F 1.447(9) 7_575 ?
C21F C22F 1.452(8) . ?
C22F C23F 1.452(8) . ?
C23F C24F 1.284(12) . ?
C23F C22F 1.452(8) 7_575 ?
C24F N25F 1.450(8) 7_575 ?
C24F C25F 1.450(8) 7_575 ?
C24F N25F 1.450(8) . ?
C24F C25F 1.450(8) . ?
N25F C26F 1.452(8) . ?
C25F C26F 1.452(8) . ?
C26F C26F 1.448(9) 7_575 ?
C27F C28F 1.476(8) . ?
C27F C27F 1.478(9) 7_575 ?
C28F C29F 1.476(8) . ?
C29F C30F 1.288(12) . ?
C29F C28F 1.476(8) 7_575 ?
C30F C31F 1.455(8) . ?
C30F C31F 1.455(8) 7_575 ?
C31F C32F 1.454(8) . ?
C32F C32F 1.450(9) 7_575 ?

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
Cl1 Ag1 Cl1 180.000(1) . 5_676 ?
Cl1 Ag1 Cl6 84.61(4) . . ?
Cl1 Ag1 Cl6 95.39(4) 5_676 . ?
Cl1 Ag1 Cl6 95.39(4) . 5_676 ?
Cl1 Ag1 Cl6 84.61(4) 5_676 5_676 ?
Cl6 Ag1 Cl6 180.00(6) . 5_676 ?
Cl1 Ag1 Cl2 81.66(4) . . ?
Cl1 Ag1 Cl2 98.34(4) 5_676 . ?
Cl6 Ag1 Cl2 80.15(4) . . ?
Cl6 Ag1 Cl2 99.85(4) 5_676 . ?
Cl1 Ag1 Cl2 98.34(4) . 5_676 ?
Cl1 Ag1 Cl2 81.66(5) 5_676 5_676 ?
Cl6 Ag1 Cl2 99.85(4) . 5_676 ?
Cl6 Ag1 Cl2 80.15(4) 5_676 5_676 ?
Cl2 Ag1 Cl2 180.0 . 5_676 ?
B3 C1 B5 116.2(5) . . ?
B3 C1 B6 115.9(5) . . ?
B5 C1 B6 63.5(4) . . ?
B3 C1 B2 62.8(4) . . ?
B5 C1 B2 116.1(5) . . ?
B6 C1 B2 63.3(4) . . ?
B3 C1 B4 63.3(4) . . ?
B5 C1 B4 63.3(4) . . ?
B6 C1 B4 116.1(5) . . ?
B2 C1 B4 115.6(5) . . ?
C1 B2 B3 58.3(4) . . ?
C1 B2 B9 104.1(5) . . ?
B3 B2 B9 60.2(4) . . ?
C1 B2 B6 58.2(4) . . ?
B3 B2 B6 107.9(5) . . ?
B9 B2 B6 108.5(5) . . ?
C1 B2 B8 103.8(5) . . ?
B3 B2 B8 108.4(5) . . ?
B9 B2 B8 60.6(4) . . ?
B6 B2 B8 59.8(4) . . ?
C1 B3 B2 58.9(4) . . ?
C1 B3 B9 104.5(5) . . ?
B2 B3 B9 60.0(4) . . ?
C1 B3 B4 58.8(4) . . ?
B2 B3 B4 108.8(5) . . ?
B9 B3 B4 108.2(5) . . ?
C1 B3 B10 104.2(5) . . ?
B2 B3 B10 108.4(5) . . ?
B9 B3 B10 60.4(3) . . ?
B4 B3 B10 59.6(4) . . ?
C1 B4 B10 104.1(4) . . ?
C1 B4 B11 104.0(5) . . ?
B10 B4 B11 60.7(4) . . ?
C1 B4 B3 57.9(4) . . ?
B10 B4 B3 60.4(4) . . ?
B11 B4 B3 108.6(5) . . ?
C1 B4 B5 57.9(4) . . ?
B10 B4 B5 108.4(5) . . ?
B11 B4 B5 60.1(4) . . ?
B3 B4 B5 107.3(5) . . ?
C1 B5 B7 104.0(5) . . ?
C1 B5 B11 104.3(5) . . ?
B7 B5 B11 60.4(4) . . ?
C1 B5 B6 58.4(4) . . ?
B7 B5 B6 59.9(4) . . ?
B11 B5 B6 108.5(4) . . ?
C1 B5 B4 58.8(4) . . ?
B7 B5 B4 107.9(5) . . ?
B11 B5 B4 59.7(4) . . ?
B6 B5 B4 108.3(5) . . ?
C1 B6 B7 103.5(5) . . ?
C1 B6 B8 104.1(5) . . ?
B7 B6 B8 60.3(3) . . ?
C1 B6 B5 58.1(4) . . ?
B7 B6 B5 59.6(4) . . ?
B8 B6 B5 108.1(5) . . ?
C1 B6 B2 58.5(4) . . ?
B7 B6 B2 108.0(5) . . ?
B8 B6 B2 60.1(4) . . ?
B5 B6 B2 107.8(5) . . ?
B5 B7 B6 60.5(4) . . ?
B5 B7 B8 108.5(5) . . ?
B6 B7 B8 60.0(4) . . ?
B5 B7 B11 60.2(4) . . ?
B6 B7 B11 108.7(5) . . ?
B8 B7 B11 108.5(4) . . ?
B5 B7 B12 108.1(4) . . ?
B6 B7 B12 108.2(4) . . ?
B8 B7 B12 60.2(3) . . ?
B11 B7 B12 60.0(3) . . ?
B5 B7 Cl1 122.2(4) . . ?
B6 B7 Cl1 121.6(4) . . ?
B8 B7 Cl1 120.8(4) . . ?
B11 B7 Cl1 121.7(4) . . ?
B12 B7 Cl1 121.1(4) . . ?
B6 B8 B2 60.1(4) . . ?
B6 B8 B7 59.7(4) . . ?
B2 B8 B7 107.5(4) . . ?
B6 B8 B9 107.6(4) . . ?
B2 B8 B9 59.3(4) . . ?
B7 B8 B9 107.8(4) . . ?
B6 B8 B12 108.0(4) . . ?
B2 B8 B12 107.5(4) . . ?
B7 B8 B12 60.2(3) . . ?
B9 B8 B12 60.0(3) . . ?
B6 B8 Cl2 122.6(4) . . ?
B2 B8 Cl2 124.2(4) . . ?
B7 B8 Cl2 120.4(4) . . ?
B9 B8 Cl2 122.4(4) . . ?
B12 B8 Cl2 119.9(4) . . ?
B2 B9 B3 59.8(4) . . ?
B2 B9 B10 108.1(4) . . ?
B3 B9 B10 60.2(4) . . ?
B2 B9 B8 60.0(4) . . ?
B3 B9 B8 107.7(5) . . ?
B10 B9 B8 107.8(4) . . ?
B2 B9 B12 108.1(4) . . ?
B3 B9 B12 107.7(4) . . ?
B10 B9 B12 59.6(3) . . ?
B8 B9 B12 60.1(3) . . ?
B2 B9 Cl3 122.2(4) . . ?
B3 B9 Cl3 122.7(4) . . ?
B10 B9 Cl3 121.6(4) . . ?
B8 B9 Cl3 121.4(4) . . ?
B12 B9 Cl3 121.0(4) . . ?
B4 B10 B12 108.0(4) . . ?
B4 B10 B3 60.1(4) . . ?
B12 B10 B3 107.7(4) . . ?
B4 B10 Cl4 122.6(4) . . ?
B12 B10 Cl4 121.1(4) . . ?
B3 B10 Cl4 122.1(4) . . ?
B4 B10 B9 107.9(4) . . ?
B12 B10 B9 60.3(3) . . ?
B3 B10 B9 59.4(3) . . ?
Cl4 B10 B9 120.9(4) . . ?
B4 B10 B11 59.7(4) . . ?
B12 B10 B11 60.2(3) . . ?
B3 B10 B11 107.5(5) . . ?
Cl4 B10 B11 122.3(4) . . ?
B9 B10 B11 108.2(4) . . ?
B4 B11 B5 60.2(4) . . ?
B4 B11 B7 107.6(5) . . ?
B5 B11 B7 59.4(4) . . ?
B4 B11 B10 59.6(4) . . ?
B5 B11 B10 107.7(5) . . ?
B7 B11 B10 107.7(4) . . ?
B4 B11 B12 107.6(4) . . ?
B5 B11 B12 107.8(4) . . ?
B7 B11 B12 60.3(3) . . ?
B10 B11 B12 59.7(3) . . ?
B4 B11 Cl5 123.0(4) . . ?
B5 B11 Cl5 122.1(4) . . ?
B7 B11 Cl5 121.0(4) . . ?
B10 B11 Cl5 122.5(4) . . ?
B12 B11 Cl5 121.0(4) . . ?
B10 B12 B11 60.2(3) . . ?
B10 B12 Cl6 122.7(4) . . ?
B11 B12 Cl6 122.0(4) . . ?
B10 B12 B9 60.1(3) . . ?
B11 B12 B9 108.0(4) . . ?
Cl6 B12 B9 122.2(4) . . ?
B10 B12 B8 108.0(4) . . ?
B11 B12 B8 107.7(4) . . ?
Cl6 B12 B8 121.0(4) . . ?
B9 B12 B8 59.9(3) . . ?
B10 B12 B7 107.5(4) . . ?
B11 B12 B7 59.7(3) . . ?
Cl6 B12 B7 121.5(4) . . ?
B9 B12 B7 107.2(4) . . ?
B8 B12 B7 59.5(3) . . ?
B7 Cl1 Ag1 95.5(2) . . ?
B8 Cl2 Ag1 93.3(2) . . ?
B12 Cl6 Ag1 94.3(2) . . ?
C1A C1A C2A 119.9(3) 7_575 . ?
C1A C1A Cl1A 120.5(2) 7_575 . ?
C2A C1A Cl1A 119.6(4) . . ?
C3A C2A C1A 120.3(5) . . ?
C2A C3A C3A 119.9(3) . 7_575 ?
C1B C1B C2B 120.0(3) 7_575 . ?
C1B C1B Cl1B 120.3(3) 7_575 . ?
C2B C1B Cl1B 119.7(5) . . ?
C3B C2B C1B 120.0(6) . . ?
C2B C3B C3B 120.0(3) . 7_575 ?
C1C C1C C2C 120.7(3) 7_575 . ?
C1C C1C Cl1C 121.5(3) 7_575 . ?
C2C C1C Cl1C 117.8(5) . . ?
C3C C2C C1C 118.7(5) . . ?
C3C C3C C2C 120.6(3) 7_575 . ?
C1D C1D C2D 120.0(3) 7_575 . ?
C1D C1D Cl1D 120.5(4) 7_575 . ?
C2D C1D Cl1D 119.5(6) . . ?
C3D C2D C1D 120.0(6) . . ?
C2D C3D C3D 120.0(3) . 7_575 ?
C2E C1E C6E 120.2(5) . . ?
C2E C1E Cl1E 120.9(5) . . ?
C6E C1E Cl1E 118.9(5) . . ?
C1E C2E C3E 119.9(5) . . ?
C1E C2E Cl2E 121.0(5) . . ?
C3E C2E Cl2E 119.1(5) . . ?
C4E C3E C2E 119.7(6) . . ?
C5E C4E C3E 120.3(6) . . ?
C4E C5E C6E 120.1(6) . . ?
C5E C6E C1E 119.7(6) . . ?
C6F C1F C2F 119.6(5) . . ?
C6F C1F C5F 119.8(5) . . ?
C2F C1F C5F 108.1(4) . . ?
C11F C2F C1F 120.8(5) . . ?
C11F C2F C3F 120.0(5) . . ?
C1F C2F C3F 108.2(4) . . ?
C16F C3F C2F 119.9(5) . . ?
C16F C3F C4F 120.2(5) . . ?
C2F C3F C4F 107.6(4) . . ?
C25F C4F N25F 0.0(8) . . ?
C25F C4F C5F 120.3(5) . . ?
N25F C4F C5F 120.3(5) . . ?
C25F C4F C3F 119.9(5) . . ?
N25F C4F C3F 119.9(5) . . ?
C5F C4F C3F 108.0(4) . . ?
C22F C5F C4F 120.0(5) . . ?
C22F C5F C1F 120.6(5) . . ?
C4F C5F C1F 108.1(4) . . ?
C1F C6F C10F 119.7(5) . . ?
C1F C6F C7F 119.6(5) . . ?
C10F C6F C7F 108.0(4) . . ?
C21F C7F C8F 120.1(5) . . ?
C21F C7F C6F 120.6(5) . . ?
C8F C7F C6F 108.0(4) . . ?
C8F C8F C7F 120.0(2) 7_575 . ?
C8F C8F C9F 120.1(2) 7_575 . ?
C7F C8F C9F 108.4(4) . . ?
C32F C9F C10F 119.7(5) . . ?
C32F C9F C8F 119.8(5) . . ?
C10F C9F C8F 107.4(4) . . ?
C12F C10F C6F 120.9(5) . . ?
C12F C10F C9F 120.5(5) . . ?
C6F C10F C9F 108.2(4) . . ?
C2F C11F C15F 120.5(5) . . ?
C2F C11F C12F 119.4(5) . . ?
C15F C11F C12F 108.4(4) . . ?
C10F C12F C11F 119.6(5) . . ?
C10F C12F C13F 120.0(5) . . ?
C11F C12F C13F 108.0(4) . . ?
C31F C13F C12F 119.5(5) . . ?
C31F C13F C14F 120.3(5) . . ?
C12F C13F C14F 108.0(4) . . ?
C28F C14F C13F 119.7(5) . . ?
C28F C14F C15F 120.2(5) . . ?
C13F C14F C15F 107.5(4) . . ?
C17F C15F C11F 119.6(5) . . ?
C17F C15F C14F 119.8(5) . . ?
C11F C15F C14F 108.1(4) . . ?
C3F C16F C20F 120.2(5) . . ?
C3F C16F C17F 120.9(5) . . ?
C20F C16F C17F 108.4(4) . . ?
C15F C17F C16F 119.1(5) . . ?
C15F C17F C18F 119.7(6) . . ?
C16F C17F C18F 107.7(4) . . ?
C27F C18F C19F 120.5(5) . . ?
C27F C18F C17F 120.9(5) . . ?
C19F C18F C17F 108.0(4) . . ?
C19F C19F C20F 119.8(2) 7_575 . ?
C19F C19F C18F 120.0(2) 7_575 . ?
C20F C19F C18F 108.0(4) . . ?
C26F C20F C16F 119.4(5) . . ?
C26F C20F C19F 120.0(5) . . ?
C16F C20F C19F 107.9(4) . . ?
C7F C21F C21F 119.8(3) . 7_575 ?
C7F C21F C22F 120.1(5) . . ?
C21F C21F C22F 108.09(18) 7_575 . ?
C5F C22F C23F 120.2(6) . . ?
C5F C22F C21F 119.3(5) . . ?
C23F C22F C21F 107.9(3) . . ?
C24F C23F C22F 119.6(5) . . ?
C24F C23F C22F 119.6(5) . 7_575 ?
C22F C23F C22F 108.0(4) . 7_575 ?
C23F C24F N25F 119.6(5) . 7_575 ?
C23F C24F C25F 119.6(5) . 7_575 ?
N25F C24F C25F 0.0(8) 7_575 7_575 ?
C23F C24F N25F 119.6(5) . . ?
N25F C24F N25F 107.9(4) 7_575 . ?
C25F C24F N25F 107.9(4) 7_575 . ?
C23F C24F C25F 119.6(5) . . ?
N25F C24F C25F 107.9(4) 7_575 . ?
C25F C24F C25F 107.9(4) 7_575 . ?
N25F C24F C25F 0.0(11) . . ?
C4F N25F C24F 120.2(6) . . ?
C4F N25F C26F 119.7(5) . . ?
C24F N25F C26F 108.1(3) . . ?
C4F C25F C24F 120.2(6) . . ?
C4F C25F C26F 119.7(5) . . ?
C24F C25F C26F 108.1(3) . . ?
C20F C26F C26F 120.2(3) . 7_575 ?
C20F C26F N25F 120.6(5) . . ?
C26F C26F N25F 107.98(17) 7_575 . ?
C20F C26F C25F 120.6(5) . . ?
C26F C26F C25F 107.98(17) 7_575 . ?
N25F C26F C25F 0.0(9) . . ?
C18F C27F C28F 119.3(5) . . ?
C18F C27F C27F 119.5(3) . 7_575 ?
C28F C27F C27F 107.93(17) . 7_575 ?
C14F C28F C27F 120.0(5) . . ?
C14F C28F C29F 120.3(5) . . ?
C27F C28F C29F 108.1(3) . . ?
C30F C29F C28F 119.1(5) . 7_575 ?
C30F C29F C28F 119.1(5) . . ?
C28F C29F C28F 107.9(4) 7_575 . ?
C29F C30F C31F 120.2(5) . . ?
C29F C30F C31F 120.2(5) . 7_575 ?
C31F C30F C31F 107.8(4) . 7_575 ?
C13F C31F C32F 119.9(5) . . ?
C13F C31F C30F 120.4(5) . . ?
C32F C31F C30F 108.0(3) . . ?
C9F C32F C32F 120.0(3) . 7_575 ?
C9F C32F C31F 120.3(5) . . ?
C32F C32F C31F 108.07(18) 7_575 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_H2O2_H2O_100k
_database_code_depnum_ccdc_archive 'CCDC 2088110'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 N2 O2, H2 O2, H2 O'
_chemical_formula_sum            'C12 H24 N2 O5'
_chemical_formula_weight         276.33
_chemical_absolute_configuration unk
_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'

_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                   6.9359(3)
_cell_length_b                   14.9061(7)
_cell_length_c                   6.9555(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.7471(17)
_cell_angle_gamma                90
_cell_volume                     692.12(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.1090
0.00 -1.00 0.00 0.0840
-1.00 0.00 1.00 0.0780
1.00 0.00 -1.00 0.0290
1.00 -1.00 1.00 0.0520
-1.00 1.00 -1.00 0.0380
0.00 0.00 1.00 0.0830
0.00 0.00 -1.00 0.0330
-1.00 1.00 1.00 0.0900
1.00 -1.00 -1.00 0.0490

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3711
_reflns_number_total             4014
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.026
_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)+(0.0683P)²+0.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uiso(H5B) = Uiso(H5A)
;
_atom_sites_solution_hydrogens   difmap
_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
O1 O 0.7649(3) 0.49897(11) 0.8394(3) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.4637(3) 0.44678(12) 1.1565(3) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.7718(3) 0.34621(13) 0.8825(3) 0.0136(4) Uani 1 1 d . . . . .
N2 N 0.7956(3) 0.42951(14) 1.3236(3) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.6862(3) 0.42359(16) 0.8057(3) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.4776(3) 0.40441(16) 0.6750(4) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.4741(3) 0.30245(17) 0.6426(4) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.6449(3) 0.26681(16) 0.8184(4) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.9696(3) 0.34138(15) 1.0272(3) 0.0141(4) Uani 1 1 d . . . . .
C6 C 1.1187(4) 0.29439(19) 0.9360(4) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.9615(3) 0.29529(16) 1.2214(4) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.8010(4) 0.33182(15) 1.3149(3) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.6284(3) 0.47828(16) 1.2477(3) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.6743(4) 0.57644(17) 1.2947(4) 0.0202(5) Uani 1 1 d . . . . .
C11 C 0.9001(5) 0.5791(2) 1.3879(7) 0.0422(9) Uani 1 1 d . . . . .
C12 C 0.9674(4) 0.48287(17) 1.4334(4) 0.0202(5) Uani 1 1 d . . . . .
H2A H 0.389(4) 0.427(2) 0.758(4) 0.014(7) Uiso 1 1 d . . . . .
H2B H 0.452(5) 0.441(2) 0.555(5) 0.025(8) Uiso 1 1 d . . . . .
H3A H 0.358(5) 0.279(2) 0.638(5) 0.022(8) Uiso 1 1 d . . . . .
H3B H 0.502(4) 0.292(2) 0.516(5) 0.015(7) Uiso 1 1 d . . . . .
H4A H 0.717(4) 0.219(2) 0.784(4) 0.006(6) Uiso 1 1 d . . . . .
H4B H 0.600(5) 0.248(2) 0.919(5) 0.013(7) Uiso 1 1 d . . . . .
H5 H 1.003(6) 0.404(3) 1.065(5) 0.035(10) Uiso 1 1 d . . . . .
H6A H 1.253(5) 0.294(2) 1.034(5) 0.020(8) Uiso 1 1 d . . . . .
H6B H 1.082(6) 0.234(3) 0.932(6) 0.038(10) Uiso 1 1 d . . . . .
H6C H 1.117(6) 0.326(3) 0.801(6) 0.034(9) Uiso 1 1 d . . . . .
H7A H 0.941(4) 0.233(2) 1.197(4) 0.009(6) Uiso 1 1 d . . . . .
H7B H 1.105(5) 0.301(3) 1.316(5) 0.028(9) Uiso 1 1 d . . . . .
H8A H 0.657(4) 0.310(2) 1.238(4) 0.008(6) Uiso 1 1 d . . . . .
H8B H 0.842(6) 0.308(3) 1.457(6) 0.036(10) Uiso 1 1 d . . . . .
H10A H 0.587(6) 0.599(3) 1.376(6) 0.032(9) Uiso 1 1 d . . . . .
H10B H 0.644(6) 0.613(3) 1.164(6) 0.034(9) Uiso 1 1 d . . . . .
H11A H 0.919(8) 0.616(4) 1.491(9) 0.080(17) Uiso 1 1 d . . . . .
H12A H 1.069(6) 0.468(3) 1.376(6) 0.032(9) Uiso 1 1 d . . . . .
H12B H 0.996(5) 0.467(2) 1.572(5) 0.019(8) Uiso 1 1 d . . . . .
O3 O 0.3486(3) 0.62358(14) 0.6426(3) 0.0311(5) Uani 1 1 d . . . . .
O4 O 0.5382(3) 0.65365(14) 0.7708(3) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.283(8) 0.588(4) 0.735(9) 0.075(16) Uiso 1 1 d . . . . .
H4 H 0.594(5) 0.603(3) 0.766(5) 0.024(8) Uiso 1 1 d . . . . .
O5 O 0.1747(3) 0.56451(14) 0.9364(3) 0.0270(4) Uani 1 1 d . . . . .
H5A H 0.070(5) 0.577(2) 1.001(5) 0.014(5) Uiso 1 1 d . . . . .
H5B H 0.260(5) 0.530(2) 1.000(5) 0.014(5) Uiso 1 1 d . . . . .
H11B H 0.967(8) 0.599(4) 1.292(8) 0.072(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.244(3) . ?
O2 C9 1.239(3) . ?
N1 C1 1.340(3) . ?
N1 C4 1.470(3) . ?
N1 C5 1.467(3) . ?
N2 C8 1.458(3) . ?
N2 C9 1.349(3) . ?
N2 C12 1.463(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.536(3) . ?
C2 H2A 1.01(3) . ?
C2 H2B 0.97(3) . ?
C3 C4 1.547(3) . ?
C3 H3A 0.87(3) . ?
C3 H3B 0.96(3) . ?
C4 H4A 0.94(3) . ?
C4 H4B 0.88(3) . ?
C5 C6 1.523(3) . ?
C5 C7 1.530(3) . ?
C5 H5 0.98(4) . ?
C6 H6A 0.99(3) . ?
C6 H6B 0.93(4) . ?
C6 H6C 1.05(4) . ?
C7 C8 1.533(3) . ?
C7 H7A 0.94(3) . ?
C7 H7B 1.04(4) . ?
C8 H8A 1.05(3) . ?
C8 H8B 1.02(4) . ?
C9 C10 1.514(3) . ?
C10 C11 1.524(4) . ?
C10 H10A 1.00(4) . ?
C10 H10B 1.03(4) . ?
C11 C12 1.515(4) . ?
C11 H11A 0.89(6) . ?
C11 H11B 0.96(6) . ?
C12 H12A 0.93(4) . ?
C12 H12B 0.96(3) . ?
O3 O4 1.446(3) . ?
O3 H3 1.02(6) . ?
O4 H4 0.85(4) . ?
O5 H5A 0.97(3) . ?
O5 H5B 0.82(3) . ?

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
C1 N1 C4 114.07(19) . . ?
C1 N1 C5 123.14(19) . . ?
C5 N1 C4 122.69(18) . . ?
C8 N2 C12 122.54(19) . . ?
C9 N2 C8 123.42(19) . . ?
C9 N2 C12 113.8(2) . . ?
O1 C1 N1 125.3(2) . . ?
O1 C1 C2 125.7(2) . . ?
N1 C1 C2 109.0(2) . . ?
C1 C2 C3 104.46(18) . . ?
C1 C2 H2A 103.2(17) . . ?
C1 C2 H2B 109(2) . . ?
C3 C2 H2A 114.9(19) . . ?
C3 C2 H2B 116(2) . . ?
H2A C2 H2B 108(3) . . ?
C2 C3 C4 104.22(19) . . ?
C2 C3 H3A 113(2) . . ?
C2 C3 H3B 107.5(19) . . ?
C4 C3 H3A 113(2) . . ?
C4 C3 H3B 111.3(18) . . ?
H3A C3 H3B 108(3) . . ?
N1 C4 C3 103.31(18) . . ?
N1 C4 H4A 112.2(18) . . ?
N1 C4 H4B 109(2) . . ?
C3 C4 H4A 113.9(17) . . ?
C3 C4 H4B 112(2) . . ?
H4A C4 H4B 106(3) . . ?
N1 C5 C6 110.57(18) . . ?
N1 C5 C7 112.12(17) . . ?
N1 C5 H5 104(2) . . ?
C6 C5 C7 110.66(19) . . ?
C6 C5 H5 114(2) . . ?
C7 C5 H5 105(2) . . ?
C5 C6 H6A 109.6(19) . . ?
C5 C6 H6B 104(2) . . ?
C5 C6 H6C 109(2) . . ?
H6A C6 H6B 102(3) . . ?
H6A C6 H6C 113(3) . . ?
H6B C6 H6C 118(3) . . ?
C5 C7 C8 114.81(19) . . ?
C5 C7 H7A 108.8(17) . . ?
C5 C7 H7B 105(2) . . ?
C8 C7 H7A 109.5(18) . . ?
C8 C7 H7B 113(2) . . ?
H7A C7 H7B 105(3) . . ?
N2 C8 C7 113.71(19) . . ?
N2 C8 H8A 107.6(16) . . ?
N2 C8 H8B 108(2) . . ?
C7 C8 H8A 111.7(15) . . ?
C7 C8 H8B 104(2) . . ?
H8A C8 H8B 111(3) . . ?
O2 C9 N2 124.9(2) . . ?
O2 C9 C10 126.0(2) . . ?
N2 C9 C10 109.2(2) . . ?
C9 C10 C11 104.4(2) . . ?
C9 C10 H10A 109(2) . . ?
C9 C10 H10B 110(2) . . ?
C11 C10 H10A 118(2) . . ?
C11 C10 H10B 107(2) . . ?
H10A C10 H10B 109(3) . . ?
C10 C11 H11A 106(4) . . ?
C10 C11 H11B 110(3) . . ?
C12 C11 C10 106.7(2) . . ?
C12 C11 H11A 117(4) . . ?
C12 C11 H11B 105(4) . . ?
H11A C11 H11B 112(5) . . ?
N2 C12 C11 104.1(2) . . ?
N2 C12 H12A 105(2) . . ?
N2 C12 H12B 108.0(19) . . ?
C11 C12 H12A 112(2) . . ?
C11 C12 H12B 114.2(19) . . ?
H12A C12 H12B 113(3) . . ?
O4 O3 H3 105(3) . . ?
O3 O4 H4 93(2) . . ?
H5A O5 H5B 113(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O5 1.02(6) 1.80(6) 2.783(3) 160(5) . yes
O4 H4 O1 0.85(4) 1.94(4) 2.758(3) 162(3) . yes
O5 H5A O1 0.97(3) 2.41(3) 2.907(3) 111(2) 1_455 yes
O5 H5B O2 0.82(3) 1.97(4) 2.788(3) 179(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C7 C8 N2 -46.4(3) . . . . ?
C6 C5 N1 C1 -113.7(2) . . . . ?
C6 C5 N1 C4 70.1(3) . . . . ?
C6 C5 C7 C8 -174.4(2) . . . . ?
C7 C5 N1 C1 122.3(2) . . . . ?
C7 C5 N1 C4 -53.9(3) . . . . ?
C7 C8 N2 C9 126.0(2) . . . . ?
C7 C8 N2 C12 -60.1(3) . . . . ?
C8 C7 C5 N1 -50.4(3) . . . . ?


_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_2H2O2_21srv271
_database_code_depnum_ccdc_archive 'CCDC 2088109'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H20 N2 O2, 2(H2 O2)'
_chemical_formula_sum            'C12 H24 N2 O6'
_chemical_formula_weight         292.33
_chemical_absolute_configuration unk
_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'

_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                   6.8700(2)
_cell_length_b                   15.0114(4)
_cell_length_c                   7.1364(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.8830(10)
_cell_angle_gamma                90
_cell_volume                     707.87(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.9133.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16854
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3901
_reflns_number_total             4085
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.055
_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)+(0.0480P)²+0.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O1 O 0.6631(2) 0.39552(8) 0.26246(19) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.3373(2) 0.44798(9) 0.5283(2) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.6183(2) 0.54709(10) 0.2392(2) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.1656(2) 0.46215(10) 0.2075(2) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.6953(3) 0.47212(12) 0.3305(2) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.8252(3) 0.49437(12) 0.5327(2) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.8525(3) 0.59534(13) 0.5296(3) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.6796(3) 0.62775(12) 0.3576(3) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.4758(3) 0.54880(12) 0.0441(2) 0.0139(3) Uani 1 1 d . . . . .
C6 C 0.5688(3) 0.59480(13) -0.1017(3) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.2751(3) 0.59302(12) 0.0450(3) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.1779(3) 0.55891(12) 0.1995(3) 0.0169(3) Uani 1 1 d . . . . .
C9 C 0.2438(3) 0.41502(12) 0.3700(3) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.1973(3) 0.31765(13) 0.3310(3) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.0716(3) 0.31270(13) 0.1182(3) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.0553(3) 0.40851(13) 0.0410(3) 0.0202(4) Uani 1 1 d . . . . .
H2A H 0.960(4) 0.462(2) 0.560(4) 0.029(7) Uiso 1 1 d . . . . .
H2B H 0.749(4) 0.4746(19) 0.618(4) 0.021(6) Uiso 1 1 d . . . . .
H3A H 0.980(4) 0.6086(17) 0.505(4) 0.014(5) Uiso 1 1 d . . . . .
H3B H 0.847(4) 0.6220(19) 0.656(4) 0.022(6) Uiso 1 1 d . . . . .
H4A H 0.568(4) 0.6484(17) 0.402(4) 0.016(5) Uiso 1 1 d . . . . .
H4B H 0.721(4) 0.6715(17) 0.282(4) 0.018(6) Uiso 1 1 d . . . . .
H5 H 0.451(4) 0.4868(18) 0.010(4) 0.018(6) Uiso 1 1 d . . . . .
H6A H 0.698(4) 0.5665(19) -0.103(4) 0.026(7) Uiso 1 1 d . . . . .
H6B H 0.597(4) 0.655(2) -0.068(4) 0.029(7) Uiso 1 1 d . . . . .
H6C H 0.471(4) 0.593(2) -0.235(4) 0.028(7) Uiso 1 1 d . . . . .
H7A H 0.293(4) 0.6573(17) 0.063(4) 0.016(6) Uiso 1 1 d . . . . .
H7B H 0.185(4) 0.5870(17) -0.084(4) 0.014(5) Uiso 1 1 d . . . . .
H8A H 0.259(4) 0.5796(16) 0.331(3) 0.009(5) Uiso 1 1 d . . . . .
H8B H 0.039(4) 0.5857(19) 0.169(4) 0.022(6) Uiso 1 1 d . . . . .
H10A H 0.125(4) 0.3012(19) 0.421(4) 0.021(6) Uiso 1 1 d . . . . .
H10B H 0.326(5) 0.284(2) 0.356(4) 0.038(8) Uiso 1 1 d . . . . .
H11A H -0.063(4) 0.291(2) 0.111(4) 0.032(7) Uiso 1 1 d . . . . .
H11B H 0.139(6) 0.281(3) 0.049(5) 0.053(10) Uiso 1 1 d . . . . .
H12A H 0.117(4) 0.4199(18) -0.061(4) 0.024(7) Uiso 1 1 d . . . . .
H12B H -0.083(4) 0.4315(18) -0.004(4) 0.020(6) Uiso 1 1 d . . . . .
O3 O 0.8698(2) 0.26330(11) 0.6505(2) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.7355(2) 0.23685(10) 0.4618(2) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.785(5) 0.287(2) 0.703(4) 0.038(8) Uiso 1 1 d . . . . .
H4 H 0.734(4) 0.286(2) 0.410(4) 0.030(7) Uiso 1 1 d . . . . .
O5 O 0.5871(2) 0.35075(11) 0.7932(2) 0.0254(3) Uani 1 1 d . . . . .
O6 O 0.4828(3) 0.31110(10) 0.9240(2) 0.0261(3) Uani 1 1 d . . . . .
H5A H 0.478(5) 0.375(2) 0.709(5) 0.035(8) Uiso 1 1 d . . . . .
H6 H 0.547(5) 0.341(3) 1.020(5) 0.041(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.244(2) . ?
O2 C9 1.240(2) . ?
N1 C1 1.335(2) . ?
N1 C4 1.470(2) . ?
N1 C5 1.467(2) . ?
N2 C8 1.457(2) . ?
N2 C9 1.339(2) . ?
N2 C12 1.463(2) . ?
C1 C2 1.512(2) . ?
C2 C3 1.528(2) . ?
C2 H2A 1.01(3) . ?
C2 H2B 0.95(3) . ?
C3 C4 1.535(3) . ?
C3 H3A 0.96(3) . ?
C3 H3B 0.99(3) . ?
C4 H4A 0.96(3) . ?
C4 H4B 0.94(3) . ?
C5 C6 1.527(3) . ?
C5 C7 1.532(2) . ?
C5 H5 0.97(3) . ?
C6 H6A 0.98(3) . ?
C6 H6B 0.94(3) . ?
C6 H6C 1.00(3) . ?
C7 C8 1.525(3) . ?
C7 H7A 0.98(3) . ?
C7 H7B 0.96(2) . ?
C8 H8A 1.00(2) . ?
C8 H8B 1.00(3) . ?
C9 C10 1.506(3) . ?
C10 C11 1.530(3) . ?
C10 H10A 0.94(3) . ?
C10 H10B 0.99(3) . ?
C11 C12 1.533(3) . ?
C11 H11A 0.97(3) . ?
C11 H11B 0.89(4) . ?
C12 H12A 0.95(3) . ?
C12 H12B 0.98(3) . ?
O3 O4 1.464(2) . ?
O3 H3 0.85(3) . ?
O4 H4 0.82(3) . ?
O5 O6 1.451(2) . ?
O5 H5A 0.90(3) . ?
O6 H6 0.83(4) . ?

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
C1 N1 C4 113.64(14) . . ?
C1 N1 C5 123.40(15) . . ?
C5 N1 C4 122.86(15) . . ?
C8 N2 C12 122.65(14) . . ?
C9 N2 C8 123.16(15) . . ?
C9 N2 C12 114.09(15) . . ?
O1 C1 N1 125.74(16) . . ?
O1 C1 C2 124.91(16) . . ?
N1 C1 C2 109.34(15) . . ?
C1 C2 C3 104.36(14) . . ?
C1 C2 H2A 110.4(17) . . ?
C1 C2 H2B 104.8(16) . . ?
C3 C2 H2A 111.3(18) . . ?
C3 C2 H2B 114.2(17) . . ?
H2A C2 H2B 111(2) . . ?
C2 C3 C4 104.75(14) . . ?
C2 C3 H3A 109.3(15) . . ?
C2 C3 H3B 110.6(16) . . ?
C4 C3 H3A 109.4(15) . . ?
C4 C3 H3B 112.6(15) . . ?
H3A C3 H3B 110(2) . . ?
N1 C4 C3 103.63(14) . . ?
N1 C4 H4A 109.2(15) . . ?
N1 C4 H4B 109.0(15) . . ?
C3 C4 H4A 110.6(15) . . ?
C3 C4 H4B 113.0(15) . . ?
H4A C4 H4B 111(2) . . ?
N1 C5 C6 111.09(14) . . ?
N1 C5 C7 111.78(14) . . ?
N1 C5 H5 104.4(15) . . ?
C6 C5 C7 110.61(14) . . ?
C6 C5 H5 110.2(15) . . ?
C7 C5 H5 108.6(15) . . ?
C5 C6 H6A 110.9(17) . . ?
C5 C6 H6B 110.8(17) . . ?
C5 C6 H6C 110.0(17) . . ?
H6A C6 H6B 107(2) . . ?
H6A C6 H6C 110(2) . . ?
H6B C6 H6C 108(2) . . ?
C5 C7 H7A 110.3(14) . . ?
C5 C7 H7B 107.3(15) . . ?
C8 C7 C5 115.48(14) . . ?
C8 C7 H7A 107.5(14) . . ?
C8 C7 H7B 111.6(14) . . ?
H7A C7 H7B 104(2) . . ?
N2 C8 C7 113.88(15) . . ?
N2 C8 H8A 107.3(14) . . ?
N2 C8 H8B 110.2(16) . . ?
C7 C8 H8A 109.5(14) . . ?
C7 C8 H8B 106.7(16) . . ?
H8A C8 H8B 109(2) . . ?
O2 C9 N2 124.29(16) . . ?
O2 C9 C10 125.90(16) . . ?
N2 C9 C10 109.80(16) . . ?
C9 C10 C11 105.30(15) . . ?
C9 C10 H10A 104.7(17) . . ?
C9 C10 H10B 109.3(18) . . ?
C11 C10 H10A 113.7(16) . . ?
C11 C10 H10B 112.7(18) . . ?
H10A C10 H10B 111(2) . . ?
C10 C11 C12 106.07(15) . . ?
C10 C11 H11A 109.8(17) . . ?
C10 C11 H11B 110(2) . . ?
C12 C11 H11A 108.9(18) . . ?
C12 C11 H11B 107(2) . . ?
H11A C11 H11B 115(3) . . ?
N2 C12 C11 104.72(15) . . ?
N2 C12 H12A 106.2(17) . . ?
N2 C12 H12B 108.4(16) . . ?
C11 C12 H12A 116.0(17) . . ?
C11 C12 H12B 114.8(15) . . ?
H12A C12 H12B 106(2) . . ?
O4 O3 H3 101(2) . . ?
O3 O4 H4 95(2) . . ?
O6 O5 H5A 97(2) . . ?
O5 O6 H6 94(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O5 0.85(3) 1.92(4) 2.759(2) 172(3) . yes
O4 H4 O1 0.82(3) 1.94(3) 2.749(2) 166(3) . yes
O5 H5A O2 0.90(3) 1.76(3) 2.622(2) 158(3) . yes
O6 H6 O1 0.83(4) 1.89(4) 2.708(2) 169(3) 1_556 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 168.47(17) . . . . ?
O2 C9 C10 C11 177.31(18) . . . . ?
N1 C1 C2 C3 -12.78(19) . . . . ?
N1 C5 C7 C8 -49.8(2) . . . . ?
N2 C9 C10 C11 -1.6(2) . . . . ?
C1 N1 C4 C3 12.72(19) . . . . ?
C1 N1 C5 C6 -115.21(18) . . . . ?
C1 N1 C5 C7 120.71(17) . . . . ?
C1 C2 C3 C4 19.72(19) . . . . ?
C2 C3 C4 N1 -19.59(19) . . . . ?
C4 N1 C1 O1 178.71(18) . . . . ?
C4 N1 C1 C2 -0.02(19) . . . . ?
C4 N1 C5 C6 68.8(2) . . . . ?
C4 N1 C5 C7 -55.3(2) . . . . ?
C5 N1 C1 O1 2.4(3) . . . . ?
C5 N1 C1 C2 -176.36(15) . . . . ?
C5 N1 C4 C3 -170.92(15) . . . . ?
C5 C7 C8 N2 -48.8(2) . . . . ?
C6 C5 C7 C8 -174.12(15) . . . . ?
C8 N2 C9 O2 -1.4(3) . . . . ?
C8 N2 C9 C10 177.53(16) . . . . ?
C8 N2 C12 C11 -176.63(16) . . . . ?
C9 N2 C8 C7 124.23(19) . . . . ?
C9 N2 C12 C11 -0.2(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 N2 -0.8(2) . . . . ?
C12 N2 C8 C7 -59.7(2) . . . . ?
C12 N2 C9 O2 -177.74(17) . . . . ?
C12 N2 C9 C10 1.1(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
