data_4
_audit_creation_date               2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C18 H11 Mn N7 O4, 6H2O'
_chemical_formula_sum              'C18 H23 Mn N7 O10'
_chemical_formula_weight           552.3586
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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             13
_space_group_name_H-M_alt          'P 2/n'
_space_group_name_Hall             '-P 2yac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'

_cell_length_a                     10.191(6)
_cell_length_b                     13.538(9)
_cell_length_c                     18.209(12)
_cell_angle_alpha                  89.56(2)
_cell_angle_beta                   102.049(18)
_cell_angle_gamma                  90.17(2)
_cell_volume                       2457(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      569
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        25.155
_cell_measurement_theta_min        1.504
_shelx_estimated_absorpt_T_max     0.7452
_shelx_estimated_absorpt_T_min     0.6492
_exptl_absorpt_coefficient_mu      0.603
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.6492
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ORANGE
_exptl_crystal_density_diffrn      1.493
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         BLOCK
_exptl_crystal_F_000               960
_exptl_crystal_size_max            0.50
_exptl_crystal_size_mid            0.32
_exptl_crystal_size_min            0.20
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0824
_diffrn_reflns_av_unetI/netI       0.0457
_diffrn_reflns_Laue_measured_fraction_full  0.959
_diffrn_reflns_Laue_measured_fraction_max  0.961
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              27565
_diffrn_reflns_point_group_measured_fraction_full  0.959
_diffrn_reflns_point_group_measured_fraction_max  0.961
_diffrn_reflns_theta_full          25.155
_diffrn_reflns_theta_max           25.155
_diffrn_reflns_theta_min           1.504
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.959
_diffrn_measured_fraction_theta_max  0.961
_diffrn_measurement_device_type    'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method         'OMEGA-PHI SCAN'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2928
_reflns_number_total               4257
_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         'BRUKER SMART APEX 2'
_computing_data_collection         'BRUKER SMART APEX 2'
_computing_data_reduction          'BRUKER SAINT'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.790
_refine_diff_density_min           -0.548
_refine_diff_density_rms           0.083
_refine_ls_extinction_coef         0.024(3)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       272
_refine_ls_number_reflns           4257
_refine_ls_number_restraints       9
_refine_ls_R_factor_all            0.0933
_refine_ls_R_factor_gt             0.0656
_refine_ls_restrained_S_all        1.050
_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)+(0.1007P)²+3.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1788
_refine_ls_wR_factor_ref           0.2002
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N6, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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 0.06857(5) -0.36842(5) -0.32506(3) 0.0391(3) Uani 1 1 d . . . . .
 O1 O 0.2129(3) -0.3649(2) -0.39585(17) 0.0522(8) Uani 1 1 d . . . . .
 O2 O 0.3694(3) -0.3721(3) -0.29294(17) 0.0554(9) Uani 1 1 d . . . . .
 O3 O -0.1010(3) -0.3682(3) -0.42883(17) 0.0550(9) Uani 1 1 d . . . . .
 O4 O -0.1465(3) -0.3639(3) -0.31651(18) 0.0620(10) Uani 1 1 d . . . . .
 N1 N 0.4613(4) -0.3709(4) -0.6107(2) 0.0752(15) Uani 1 1 d . . . . .
 N2 N 0.3413(5) -0.3742(5) -0.6397(2) 0.097(2) Uani 1 1 d . . . . .
 N3 N 0.2374(6) -0.3786(8) -0.6712(4) 0.167(4) Uani 1 1 d . . . . .
 N4 N 0.0756(4) -0.2001(3) -0.3206(3) 0.0683(13) Uani 1 1 d . . . . .
 N5 N 0.0758(3) -0.5360(3) -0.3278(2) 0.0459(9) Uani 1 1 d . . . . .
 N6 N 0.0805(6) 0.1181(5) -0.2977(4) 0.0941(17) Uani 1 1 d . U . . .
 N7 N 0.0682(6) 0.1510(5) -0.3541(4) 0.0962(18) Uani 1 1 d . U . . .
 C1 C 0.3332(4) -0.3690(3) -0.3618(2) 0.0377(9) Uani 1 1 d . . . . .
 C2 C 0.4387(4) -0.3690(3) -0.4093(2) 0.0395(10) Uani 1 1 d . . . . .
 C3 C 0.3986(4) -0.3692(3) -0.4861(2) 0.0470(11) Uani 1 1 d . . . . .
 H3 H 0.307631 -0.368786 -0.508154 0.056 Uiso 1 1 calc R . . . .
 C4 C 0.4932(4) -0.3701(4) -0.5312(2) 0.0511(12) Uani 1 1 d . . . . .
 C5 C 0.6281(4) -0.3701(4) -0.4978(3) 0.0524(12) Uani 1 1 d . . . . .
 H5 H 0.691970 -0.370645 -0.527555 0.063 Uiso 1 1 calc R . . . .
 C6 C 0.6685(4) -0.3693(3) -0.4208(2) 0.0432(10) Uani 1 1 d . . . . .
 C7 C 0.5745(4) -0.3679(3) -0.3753(2) 0.0423(10) Uani 1 1 d . . . . .
 H7 H 0.601713 -0.366303 -0.323341 0.051 Uiso 1 1 calc R . . . .
 C8 C -0.1834(4) -0.3667(3) -0.3863(3) 0.0456(11) Uani 1 1 d . . . . .
 C9 C 0.0784(8) -0.1477(5) -0.3809(5) 0.096(2) Uani 1 1 d . . . . .
 H9 H 0.081254 -0.179168 -0.425741 0.115 Uiso 1 1 calc R . . . .
 C10 C 0.0769(8) -0.0414(6) -0.3780(5) 0.107(2) Uani 1 1 d . U . . .
 H10 H 0.075459 -0.003016 -0.420711 0.128 Uiso 1 1 calc R . . . .
 C11 C 0.0776(7) 0.0019(6) -0.3078(6) 0.096(2) Uani 1 1 d . U . . .
 C12 C 0.0772(7) -0.0515(5) -0.2496(5) 0.093(2) Uani 1 1 d . . . . .
 H12 H 0.078701 -0.022227 -0.203412 0.112 Uiso 1 1 calc R . . . .
 C13 C 0.0747(6) -0.1506(4) -0.2558(5) 0.082(2) Uani 1 1 d . . . . .
 H13 H 0.072055 -0.187732 -0.212998 0.099 Uiso 1 1 calc R . . . .
 C14 C 0.0717(5) 0.2597(4) -0.3375(3) 0.0600(14) Uani 1 1 d . U . . .
 C15 C 0.0700(6) 0.3170(4) -0.4003(3) 0.0700(15) Uani 1 1 d . . . . .
 H15 H 0.066797 0.288109 -0.446791 0.084 Uiso 1 1 calc R . . . .
 C16 C 0.0729(5) 0.4164(4) -0.3928(3) 0.0596(13) Uani 1 1 d . . . . .
 H16 H 0.072982 0.454495 -0.435522 0.072 Uiso 1 1 calc R . . . .
 C17 C 0.0772(4) 0.4083(4) -0.2670(3) 0.0509(11) Uani 1 1 d . . . . .
 H17 H 0.079617 0.439265 -0.221312 0.061 Uiso 1 1 calc R . . . .
 C18 C 0.0754(5) 0.3071(4) -0.2692(3) 0.0627(14) Uani 1 1 d . . . . .
 H18 H 0.076528 0.270390 -0.225739 0.075 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 2.148(3) . ?
 Mn1 O2 2.109(3) 2_554 ?
 Mn1 O3 2.279(3) . ?
 Mn1 O4 2.230(3) . ?
 Mn1 N4 2.281(5) . ?
 Mn1 N5 2.271(4) . ?
 Mn1 C8 2.577(4) . ?
 O1 C1 1.255(5) . ?
 O2 C1 1.232(5) . ?
 O3 C8 1.256(5) . ?
 O4 C8 1.248(6) . ?
 N1 N2 1.227(6) . ?
 N1 C4 1.415(6) . ?
 N2 N3 1.096(7) . ?
 N4 C9 1.307(8) . ?
 N4 C13 1.363(8) . ?
 N5 C16 1.348(6) 1_545 ?
 N5 C17 1.332(6) 1_545 ?
 N6 N7 1.099(8) . ?
 N6 C11 1.586(10) . ?
 N7 C14 1.503(8) . ?
 C1 C2 1.514(5) . ?
 C2 C3 1.373(6) . ?
 C2 C7 1.393(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.391(6) . ?
 C4 C5 1.382(6) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.376(6) . ?
 C6 C7 1.391(6) . ?
 C6 C8 1.509(6) 1_655 ?
 C7 H7 0.9300 . ?
 C9 H9 0.9300 . ?
 C9 C10 1.440(10) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.408(11) . ?
 C11 C12 1.280(11) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.346(9) . ?
 C13 H13 0.9300 . ?
 C14 C15 1.374(8) . ?
 C14 C18 1.396(8) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.354(8) . ?
 C16 H16 0.9300 . ?
 C17 H17 0.9300 . ?
 C17 C18 1.371(8) . ?
 C18 H18 0.9300 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Mn1 O3 89.90(12) . . ?
 O1 Mn1 O4 147.88(12) . . ?
 O1 Mn1 N4 89.15(15) . . ?
 O1 Mn1 N5 88.47(12) . . ?
 O1 Mn1 C8 119.04(13) . . ?
 O2 Mn1 O1 120.95(12) 2_554 . ?
 O2 Mn1 O3 149.15(11) 2_554 . ?
 O2 Mn1 O4 91.10(12) 2_554 . ?
 O2 Mn1 N4 88.83(17) 2_554 . ?
 O2 Mn1 N5 90.09(13) 2_554 . ?
 O2 Mn1 C8 120.01(12) 2_554 . ?
 O3 Mn1 N4 92.58(15) . . ?
 O3 Mn1 C8 29.17(12) . . ?
 O4 Mn1 O3 58.12(11) . . ?
 O4 Mn1 N4 89.49(15) . . ?
 O4 Mn1 N5 93.95(13) . . ?
 O4 Mn1 C8 28.95(13) . . ?
 N4 Mn1 C8 91.61(15) . . ?
 N5 Mn1 O3 90.10(13) . . ?
 N5 Mn1 N4 176.42(14) . . ?
 N5 Mn1 C8 91.89(14) . . ?
 C1 O1 Mn1 115.1(3) . . ?
 C1 O2 Mn1 176.7(3) . 2_554 ?
 C8 O3 Mn1 88.7(3) . . ?
 C8 O4 Mn1 91.1(2) . . ?
 N2 N1 C4 115.9(4) . . ?
 N3 N2 N1 174.0(6) . . ?
 C9 N4 Mn1 120.8(5) . . ?
 C9 N4 C13 117.7(6) . . ?
 C13 N4 Mn1 121.6(4) . . ?
 C16 N5 Mn1 120.6(3) 1_545 . ?
 C17 N5 Mn1 122.4(3) 1_545 . ?
 C17 N5 C16 116.9(4) 1_545 1_545 ?
 N7 N6 C11 106.9(7) . . ?
 N6 N7 C14 102.0(7) . . ?
 O1 C1 C2 117.1(4) . . ?
 O2 C1 O1 123.9(4) . . ?
 O2 C1 C2 118.9(3) . . ?
 C3 C2 C1 119.1(3) . . ?
 C3 C2 C7 120.6(3) . . ?
 C7 C2 C1 120.3(4) . . ?
 C2 C3 H3 119.8 . . ?
 C2 C3 C4 120.4(4) . . ?
 C4 C3 H3 119.8 . . ?
 C3 C4 N1 124.3(4) . . ?
 C5 C4 N1 116.4(4) . . ?
 C5 C4 C3 119.2(4) . . ?
 C4 C5 H5 119.8 . . ?
 C6 C5 C4 120.5(4) . . ?
 C6 C5 H5 119.8 . . ?
 C5 C6 C7 120.6(4) . . ?
 C5 C6 C8 119.1(4) . 1_655 ?
 C7 C6 C8 120.3(4) . 1_655 ?
 C2 C7 H7 120.7 . . ?
 C6 C7 C2 118.7(4) . . ?
 C6 C7 H7 120.7 . . ?
 O3 C8 Mn1 62.1(2) . . ?
 O3 C8 C6 118.8(4) . 1_455 ?
 O4 C8 Mn1 59.9(2) . . ?
 O4 C8 O3 122.0(4) . . ?
 O4 C8 C6 119.2(4) . 1_455 ?
 C6 C8 Mn1 177.9(3) 1_455 . ?
 N4 C9 H9 119.9 . . ?
 N4 C9 C10 120.2(7) . . ?
 C10 C9 H9 119.9 . . ?
 C9 C10 H10 121.4 . . ?
 C11 C10 C9 117.2(7) . . ?
 C11 C10 H10 121.4 . . ?
 C10 C11 N6 121.5(8) . . ?
 C12 C11 N6 117.5(8) . . ?
 C12 C11 C10 121.0(8) . . ?
 C11 C12 H12 120.3 . . ?
 C11 C12 C13 119.4(8) . . ?
 C13 C12 H12 120.3 . . ?
 N4 C13 H13 117.7 . . ?
 C12 C13 N4 124.5(7) . . ?
 C12 C13 H13 117.7 . . ?
 C15 C14 N7 112.6(5) . . ?
 C15 C14 C18 118.3(5) . . ?
 C18 C14 N7 129.2(5) . . ?
 C14 C15 H15 120.8 . . ?
 C16 C15 C14 118.4(5) . . ?
 C16 C15 H15 120.8 . . ?
 N5 C16 C15 124.5(5) 1_565 . ?
 N5 C16 H16 117.7 1_565 . ?
 C15 C16 H16 117.7 . . ?
 N5 C17 H17 118.8 1_565 . ?
 N5 C17 C18 122.5(5) 1_565 . ?
 C18 C17 H17 118.8 . . ?
 C14 C18 H18 120.3 . . ?
 C17 C18 C14 119.4(5) . . ?
 C17 C18 H18 120.3 . . ?

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
 Mn1 O1 C1 O2 -2.0(5) . . . . ?
 Mn1 O1 C1 C2 178.7(3) . . . . ?
 Mn1 O3 C8 O4 1.6(5) . . . . ?
 Mn1 O3 C8 C6 -177.9(4) . . . 1_455 ?
 Mn1 O4 C8 O3 -1.6(5) . . . . ?
 Mn1 O4 C8 C6 177.8(4) . . . 1_455 ?
 Mn1 N4 C9 C10 177.3(5) . . . . ?
 Mn1 N4 C13 C12 -179.3(5) . . . . ?
 O1 C1 C2 C3 -3.0(6) . . . . ?
 O1 C1 C2 C7 176.4(4) . . . . ?
 O2 C1 C2 C3 177.6(4) . . . . ?
 O2 C1 C2 C7 -2.9(6) . . . . ?
 N1 C4 C5 C6 180.0(5) . . . . ?
 N2 N1 C4 C3 -2.3(9) . . . . ?
 N2 N1 C4 C5 177.7(6) . . . . ?
 N4 C9 C10 C11 2.4(11) . . . . ?
 N5 C17 C18 C14 0.0(7) 1_565 . . . ?
 N6 N7 C14 C15 174.5(6) . . . . ?
 N6 N7 C14 C18 -6.1(9) . . . . ?
 N6 C11 C12 C13 179.9(6) . . . . ?
 N7 N6 C11 C10 7.3(9) . . . . ?
 N7 N6 C11 C12 -173.3(7) . . . . ?
 N7 C14 C15 C16 -180.0(5) . . . . ?
 N7 C14 C18 C17 -179.5(5) . . . . ?
 C1 C2 C3 C4 -179.4(4) . . . . ?
 C1 C2 C7 C6 179.1(4) . . . . ?
 C2 C3 C4 N1 179.7(5) . . . . ?
 C2 C3 C4 C5 -0.4(7) . . . . ?
 C3 C2 C7 C6 -1.4(7) . . . . ?
 C3 C4 C5 C6 0.1(8) . . . . ?
 C4 C5 C6 C7 -0.4(7) . . . . ?
 C4 C5 C6 C8 -178.5(5) . . . 1_655 ?
 C5 C6 C7 C2 1.0(7) . . . . ?
 C7 C2 C3 C4 1.1(7) . . . . ?
 C8 C6 C7 C2 179.1(4) 1_655 . . . ?
 C9 N4 C13 C12 -0.5(9) . . . . ?
 C9 C10 C11 N6 178.1(6) . . . . ?
 C9 C10 C11 C12 -1.2(11) . . . . ?
 C10 C11 C12 C13 -0.7(11) . . . . ?
 C11 N6 N7 C14 179.7(4) . . . . ?
 C11 C12 C13 N4 1.7(11) . . . . ?
 C13 N4 C9 C10 -1.5(9) . . . . ?
 C14 C15 C16 N5 -0.9(8) . . . 1_565 ?
 C15 C14 C18 C17 -0.1(7) . . . . ?
 C18 C14 C15 C16 0.5(8) . . . . ?

_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 0.076 0.000 0.076 804.2 222.8 '6 WATER'

_olex2_submission_special_instructions  'No special instructions were received'
# start Validation Reply Form
_vrf_SYMMS02_4
;
PROBLEM: Two angles should be 90 for a monoclinic cell
RESPONSE: PLATON out put suggested monoclinic cell for the crystal.
Such alart may arise due to poor quality data set.
;
_vrf_PLAT138_4
;
PROBLEM: Monoclinic: More than one Angle Unequal 90.0 ...     Please Check 
RESPONSE: PLATON out put suggested monoclinic cell for the crystal.
Such alart may arise due to poor quality data set.
;
_vrf_PLAT230_4
;
PROBLEM: Hirshfeld Test Diff for    N6       --C21      .       16.8 s.u.  
RESPONSE: We are chemically sure about the identity of the elements of
the structure.Therefore this alart is definitely not due to the wrong assignment 
of the atoms.However such alart could be due to the inadequate absorption correction applied by SADABS of the Bruker APEX-II software.
;
# end Validation Reply Form
