# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_[Co(NH3)5NO2]1_38[Co(NH3)5ONO]0_62I3Cl
_database_code_depnum_ccdc_archive 'CCDC 2369536'
loop_
_audit_author_name
_audit_author_address
'Polina P. Kalinina'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
nitropentaamminecobalt(III)-nitro-nitritopentaamminecobalt(III)tri-iodidechloride(nitrito-deficient)
_chemical_name_common            
nitropentaamminecobalt(III)-nitro-nitritopentaamminecobalt(III)tri-iodidechloride(nitrito-deficient)
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Co H15 N6 O2), 3(I), Cl'
_chemical_formula_sum            'Cl Co2 H30 I3 N12 O4'
_chemical_formula_weight         796.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1863(6)
_cell_length_b                   12.5930(11)
_cell_length_c                   12.7172(8)
_cell_angle_alpha                73.565(7)
_cell_angle_beta                 88.489(6)
_cell_angle_gamma                82.365(7)
_cell_volume                     1093.98(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4859
_cell_measurement_theta_min      2.0470
_cell_measurement_theta_max      26.3600

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    5.900
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.36895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.631
_oxdiff_exptl_absorpt_empirical_full_max 1.844
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9215
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.670
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4440
_reflns_number_gt                3415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+3.7548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.20104(7) 0.12738(5) 0.53450(4) 0.04257(15) Uani 1 1 d . . . . .
O4 O 0.6200(9) 0.9196(5) 0.1535(5) 0.0653(17) Uani 1 1 d . . . . .
N6 N 0.4926(8) 0.8842(5) 0.2141(4) 0.0344(13) Uani 1 1 d . . . . .
N10 N 0.2989(8) 0.8944(5) 0.3985(4) 0.0345(13) Uani 1 1 d . . . . .
H10A H 0.249778 0.831756 0.404204 0.052 Uiso 1 1 calc R U . . .
H10B H 0.234448 0.932521 0.439788 0.052 Uiso 1 1 calc R U . . .
H10C H 0.418157 0.877569 0.421075 0.052 Uiso 1 1 calc R U . . .
I2 I 0.26246(7) 0.36382(4) 0.11250(4) 0.04173(15) Uani 1 1 d . . . . .
O3 O 0.5004(9) 0.7853(6) 0.2519(5) 0.0633(17) Uani 1 1 d . . . . .
N2 N 0.4671(8) 1.0763(5) 0.2758(5) 0.0357(13) Uani 1 1 d . . . . .
H2A H 0.546901 1.034437 0.328185 0.054 Uiso 1 1 calc R U . . .
H2B H 0.406232 1.132394 0.297899 0.054 Uiso 1 1 calc R U . . .
H2C H 0.530283 1.103680 0.215178 0.054 Uiso 1 1 calc R U . . .
I3 I 0.21816(7) 0.81212(5) 0.97350(4) 0.04354(15) Uani 1 1 d . . . . .
N4 N 0.2810(8) 1.0710(5) 0.0899(4) 0.0355(13) Uani 1 1 d . . . . .
H4A H 0.374835 1.112395 0.076780 0.053 Uiso 1 1 calc R U . . .
H4B H 0.172147 1.115215 0.074065 0.053 Uiso 1 1 calc R U . . .
H4C H 0.293687 1.024238 0.048420 0.053 Uiso 1 1 calc R U . . .
Co2 Co 0.28650(12) 0.98520(7) 0.24536(6) 0.0266(2) Uani 1 1 d . . . . .
N3A N 0.387(4) 0.637(3) 0.641(3) 0.0344(13) Uani 0.374(14) 1 d . . P A 1
O2A O 0.524(3) 0.6223(15) 0.5927(15) 0.0653(17) Uani 0.374(14) 1 d . . P A 1
O1A O 0.316(5) 0.734(4) 0.638(3) 0.0653(17) Uani 0.374(14) 1 d . . P A 1
N3B N 0.398(2) 0.7121(13) 0.6167(12) 0.058(4) Uani 0.626(14) 1 d . . P A 2
O1B O 0.264(2) 0.7488(12) 0.6594(12) 0.061(4) Uani 0.626(14) 1 d . . P A 2
O2B O 0.4234(18) 0.6030(9) 0.6401(11) 0.046(3) Uani 0.626(14) 1 d . . P A 2
N5 N 0.1049(8) 0.8939(5) 0.2162(5) 0.0396(14) Uani 1 1 d . . . . .
H5A H 0.146151 0.821995 0.246122 0.059 Uiso 1 1 calc R U . . .
H5B H 0.091093 0.906947 0.144151 0.059 Uiso 1 1 calc R U . . .
H5C H -0.005111 0.911215 0.245129 0.059 Uiso 1 1 calc R U . . .
Co1 Co 0.27382(12) 0.50097(8) 0.72786(7) 0.0291(2) Uani 1 1 d . . . . .
Cl1 Cl 0.1628(3) 0.63082(16) 0.38218(14) 0.0399(4) Uani 1 1 d . . . . .
N7 N 0.0758(8) 1.0898(5) 0.2768(5) 0.0372(14) Uani 1 1 d . . . . .
H7A H 0.120759 1.138783 0.304527 0.056 Uiso 1 1 calc R U . . .
H7B H -0.000542 1.051651 0.324929 0.056 Uiso 1 1 calc R U . . .
H7C H 0.012500 1.125843 0.215038 0.056 Uiso 1 1 calc R U . . .
N8 N 0.5156(8) 0.4266(5) 0.7959(5) 0.0431(15) Uani 1 1 d . . . . .
H8A H 0.580132 0.393304 0.750734 0.065 Uiso 1 1 calc R U . . .
H8B H 0.496110 0.375789 0.858504 0.065 Uiso 1 1 calc R U . . .
H8C H 0.580319 0.476915 0.809480 0.065 Uiso 1 1 calc R U . . .
N9 N 0.2381(8) 0.5752(5) 0.8443(4) 0.0373(14) Uani 1 1 d . . . . .
H9A H 0.323528 0.621640 0.838287 0.056 Uiso 1 1 calc R U . . .
H9B H 0.250953 0.524183 0.909329 0.056 Uiso 1 1 calc R U . . .
H9C H 0.123671 0.613502 0.838349 0.056 Uiso 1 1 calc R U . . .
N1 N 0.1472(10) 0.3750(6) 0.8134(5) 0.0509(17) Uani 1 1 d . . . . .
H1A H 0.227736 0.312473 0.827929 0.076 Uiso 1 1 calc R U . . .
H1B H 0.050262 0.367973 0.774853 0.076 Uiso 1 1 calc R U . . .
H1C H 0.106389 0.387804 0.875906 0.076 Uiso 1 1 calc R U . . .
N11 N 0.0375(8) 0.5793(5) 0.6550(5) 0.0389(14) Uani 1 1 d . . . . .
H11A H -0.029973 0.530095 0.641640 0.058 Uiso 1 1 calc R U . . .
H11B H 0.061971 0.628133 0.592116 0.058 Uiso 1 1 calc R U . . .
H11C H -0.026765 0.615242 0.698231 0.058 Uiso 1 1 calc R U . . .
N12 N 0.3153(9) 0.4294(6) 0.6088(5) 0.0455(16) Uani 1 1 d . . . . .
H12A H 0.304170 0.481525 0.544499 0.068 Uiso 1 1 calc R U . . .
H12B H 0.230512 0.383020 0.612668 0.068 Uiso 1 1 calc R U . . .
H12C H 0.430000 0.391355 0.615491 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 N6 1.228(8) . ?
N6 O3 1.195(8) . ?
N6 Co2 1.930(6) . ?
N10 Co2 1.957(5) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
N2 Co2 1.956(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N4 Co2 1.965(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
Co2 N5 1.956(6) . ?
Co2 N7 1.981(5) . ?
N3A O2A 1.17(3) . ?
N3A O1A 1.25(5) . ?
N3A Co1 2.01(4) . ?
N3B O1B 1.200(17) . ?
N3B O2B 1.31(2) . ?
O2B Co1 1.883(14) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
Co1 N8 1.958(6) . ?
Co1 N9 1.958(5) . ?
Co1 N11 1.958(6) . ?
Co1 N12 1.967(5) . ?
Co1 N1 1.970(6) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?

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
O3 N6 O4 117.6(6) . . ?
O3 N6 Co2 121.5(5) . . ?
O4 N6 Co2 120.9(5) . . ?
Co2 N10 H10A 109.5 . . ?
Co2 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
Co2 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
Co2 N2 H2A 109.5 . . ?
Co2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Co2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co2 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
N6 Co2 N2 89.3(2) . . ?
N6 Co2 N5 91.0(2) . . ?
N2 Co2 N5 179.5(2) . . ?
N6 Co2 N10 88.9(2) . . ?
N2 Co2 N10 90.8(2) . . ?
N5 Co2 N10 88.8(2) . . ?
N6 Co2 N4 88.7(2) . . ?
N2 Co2 N4 89.8(2) . . ?
N5 Co2 N4 90.6(3) . . ?
N10 Co2 N4 177.5(2) . . ?
N6 Co2 N7 179.6(3) . . ?
N2 Co2 N7 90.4(2) . . ?
N5 Co2 N7 89.3(2) . . ?
N10 Co2 N7 91.4(2) . . ?
N4 Co2 N7 91.0(2) . . ?
O2A N3A O1A 120(4) . . ?
O2A N3A Co1 118(2) . . ?
O1A N3A Co1 122(3) . . ?
O1B N3B O2B 114.0(13) . . ?
N3B O2B Co1 128.2(10) . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
O2B Co1 N8 83.1(4) . . ?
O2B Co1 N9 95.4(4) . . ?
N8 Co1 N9 88.4(2) . . ?
O2B Co1 N11 94.6(4) . . ?
N8 Co1 N11 177.7(3) . . ?
N9 Co1 N11 92.3(2) . . ?
O2B Co1 N12 82.9(4) . . ?
N8 Co1 N12 91.1(3) . . ?
N9 Co1 N12 178.3(3) . . ?
N11 Co1 N12 88.2(2) . . ?
O2B Co1 N1 170.5(4) . . ?
N8 Co1 N1 90.8(3) . . ?
N9 Co1 N1 91.7(3) . . ?
N11 Co1 N1 91.4(3) . . ?
N12 Co1 N1 89.9(3) . . ?
N8 Co1 N3A 92.5(9) . . ?
N9 Co1 N3A 86.2(8) . . ?
N11 Co1 N3A 85.3(8) . . ?
N12 Co1 N3A 92.1(8) . . ?
N1 Co1 N3A 176.0(8) . . ?
Co2 N7 H7A 109.5 . . ?
Co2 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Co2 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co1 N8 H8A 109.5 . . ?
Co1 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Co1 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co1 N9 H9A 109.5 . . ?
Co1 N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
Co1 N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Co1 N11 H11A 109.5 . . ?
Co1 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
Co1 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
Co1 N12 H12A 109.5 . . ?
Co1 N12 H12B 109.5 . . ?
H12A N12 H12B 109.5 . . ?
Co1 N12 H12C 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N10 H10A Cl1 0.89 2.78 3.644(6) 165.5 . yes
N5 H5A Cl1 0.89 2.53 3.366(7) 157.5 . yes
N11 H11B Cl1 0.89 2.74 3.462(6) 139.1 . yes
N12 H12A Cl1 0.89 2.50 3.352(6) 161.1 . yes
N10 H10B I1 0.89 3.01 3.789(6) 147.9 1_565 yes
N2 H2B I1 0.89 3.30 3.928(5) 129.3 1_565 yes
N7 H7A I1 0.89 2.96 3.595(5) 130.2 1_565 yes
N7 H7B I1 0.89 2.97 3.831(6) 164.2 2_566 yes
N11 H11B I1 0.89 3.38 3.986(6) 127.2 2_566 yes
N9 H9C I2 0.89 2.82 3.638(6) 152.8 2_566 yes
N11 H11C I2 0.89 2.96 3.789(6) 155.8 2_566 yes
N1 H1B Cl1 0.89 2.54 3.405(7) 162.9 2_566 yes
N11 H11A Cl1 0.89 2.45 3.325(6) 169.1 2_566 yes
N12 H12B Cl1 0.89 2.85 3.608(7) 143.6 2_566 yes
N10 H10C I1 0.89 2.80 3.672(6) 167.5 2_666 yes
N2 H2A I1 0.89 2.77 3.642(6) 168.0 2_666 yes
N1 H1A O4 0.89 2.93 3.775(10) 159.7 2_666 yes
N1 H1A O3 0.89 2.52 3.265(9) 142.2 2_666 yes
N8 H8C I2 0.89 2.84 3.718(6) 168.7 2_666 yes
N9 H9A I2 0.89 3.10 3.853(6) 144.2 2_666 yes
N8 H8A Cl1 0.89 2.52 3.347(6) 155.3 2_666 yes
N12 H12C Cl1 0.89 2.90 3.725(7) 154.3 2_666 yes
N5 H5C O4 0.89 2.94 3.548(9) 126.9 1_455 yes
N4 H4C O4 0.89 2.55 3.131(8) 123.8 2_675 yes
N4 H4C I3 0.89 3.19 4.022(6) 156.2 1_554 yes
N5 H5B I3 0.89 2.84 3.563(5) 139.9 1_554 yes
N4 H4B I3 0.89 2.86 3.710(6) 160.9 2_576 yes
N5 H5B I3 0.89 2.84 3.563(5) 139.9 1_554 yes
N7 H7C I3 0.89 2.81 3.682(6) 165.7 2_576 yes
N1 H1C I2 0.89 3.16 3.874(6) 139.0 1_556 yes
N9 H9B I2 0.89 2.79 3.677(6) 175.7 1_556 yes

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.163



####################################################################### 
# 
# 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_[Co(NH3)5NO2]2I3Cl
_database_code_depnum_ccdc_archive 'CCDC 2369537'
loop_
_audit_author_name
_audit_author_address
'Polina P. Kalinina'
;Novosibirsk State University
Russia
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
di-pentaamminenitrocobalt(III)tri-iodidechloride
_chemical_name_common            
di-pentaamminenitrocobalt(III)tri-iodidechloride
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Co H15 N6 O2), 3(I), Cl'
_chemical_formula_sum            'Cl Co2 H30 I3 N12 O4'
_chemical_formula_weight         796.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1840(3)
_cell_length_b                   12.5765(4)
_cell_length_c                   12.7925(4)
_cell_angle_alpha                72.667(3)
_cell_angle_beta                 88.833(3)
_cell_angle_gamma                82.125(3)
_cell_volume                     1092.64(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6667
_cell_measurement_theta_min      2.7130
_cell_measurement_theta_max      26.3140

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    5.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_oxdiff_exptl_absorpt_empirical_full_max 2.088
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_correction_T_min  0.37804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9443
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4424
_reflns_number_gt                3761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+2.6335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4424
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.19689(4) 0.12476(3) 0.53193(3) 0.03844(10) Uani 1 1 d . . . . .
O4 O 0.6213(6) 0.9178(4) 0.1548(4) 0.0610(12) Uani 1 1 d . . . . .
N10 N 0.3040(5) 0.8905(3) 0.3986(3) 0.0320(9) Uani 1 1 d . . . . .
H10A H 0.255385 0.827605 0.404816 0.048 Uiso 1 1 calc R U . . .
H10B H 0.239493 0.928573 0.439308 0.048 Uiso 1 1 calc R U . . .
H10C H 0.423579 0.873409 0.421535 0.048 Uiso 1 1 calc R U . . .
I2 I 0.26592(4) 0.36275(3) 0.11052(3) 0.03649(9) Uani 1 1 d . . . . .
O3 O 0.5000(5) 0.7802(3) 0.2538(3) 0.0476(9) Uani 1 1 d . . . . .
N2 N 0.4712(5) 1.0740(3) 0.2755(3) 0.0344(9) Uani 1 1 d . . . . .
H2A H 0.555657 1.030406 0.325395 0.052 Uiso 1 1 calc R U . . .
H2B H 0.411015 1.127730 0.300855 0.052 Uiso 1 1 calc R U . . .
H2C H 0.529051 1.105281 0.214132 0.052 Uiso 1 1 calc R U . . .
I3 I 0.21857(5) 0.81148(3) 0.97569(3) 0.03945(10) Uani 1 1 d . . . . .
N3 N 0.3821(6) 0.6367(3) 0.6425(3) 0.0368(10) Uani 1 1 d . . . . .
N4 N 0.2825(6) 1.0706(3) 0.0889(3) 0.0351(9) Uani 1 1 d . . . . .
H4A H 0.380327 1.108707 0.074601 0.053 Uiso 1 1 calc R U . . .
H4B H 0.176382 1.118534 0.073568 0.053 Uiso 1 1 calc R U . . .
H4C H 0.287323 1.024162 0.048003 0.053 Uiso 1 1 calc R U . . .
Co2 Co 0.28985(8) 0.98295(5) 0.24526(5) 0.02302(13) Uani 1 1 d . . . . .
O2 O 0.5188(7) 0.6249(4) 0.5872(4) 0.0666(13) Uani 1 1 d . . . . .
O1 O 0.3117(6) 0.7327(3) 0.6435(3) 0.0551(11) Uani 1 1 d . . . . .
N5 N 0.1074(6) 0.8925(3) 0.2163(3) 0.0345(9) Uani 1 1 d . . . . .
H5A H 0.114899 0.827663 0.269804 0.052 Uiso 1 1 calc R U . . .
H5B H 0.132226 0.878802 0.152738 0.052 Uiso 1 1 calc R U . . .
H5C H -0.007971 0.929743 0.213303 0.052 Uiso 1 1 calc R U . . .
Co1 Co 0.27118(8) 0.50866(5) 0.72683(5) 0.02368(13) Uani 1 1 d . . . . .
N1 N 0.1556(6) 0.3748(3) 0.8141(3) 0.0365(9) Uani 1 1 d . . . . .
H1A H 0.233469 0.312428 0.817297 0.055 Uiso 1 1 calc R U . . .
H1B H 0.047412 0.373236 0.782276 0.055 Uiso 1 1 calc R U . . .
H1C H 0.134426 0.379238 0.881569 0.055 Uiso 1 1 calc R U . . .
N6 N 0.4957(5) 0.8813(3) 0.2143(3) 0.0307(9) Uani 1 1 d . . . . .
Cl1 Cl 0.15161(17) 0.63099(10) 0.38068(10) 0.0362(3) Uani 1 1 d . . . . .
N7 N 0.0786(6) 1.0878(3) 0.2758(3) 0.0332(9) Uani 1 1 d . . . . .
H7A H 0.123201 1.134633 0.306080 0.050 Uiso 1 1 calc R U . . .
H7B H 0.000196 1.048786 0.321671 0.050 Uiso 1 1 calc R U . . .
H7C H 0.017469 1.126994 0.213531 0.050 Uiso 1 1 calc R U . . .
N8 N 0.5193(5) 0.4365(3) 0.7914(3) 0.0349(9) Uani 1 1 d . . . . .
H8A H 0.589008 0.413710 0.741723 0.052 Uiso 1 1 calc R U . . .
H8B H 0.505876 0.377557 0.848882 0.052 Uiso 1 1 calc R U . . .
H8C H 0.575674 0.485532 0.812745 0.052 Uiso 1 1 calc R U . . .
N9 N 0.2332(6) 0.5787(3) 0.8443(3) 0.0338(9) Uani 1 1 d . . . . .
H9A H 0.299437 0.635965 0.831343 0.051 Uiso 1 1 calc R U . . .
H9B H 0.271097 0.528273 0.907917 0.051 Uiso 1 1 calc R U . . .
H9C H 0.111783 0.603760 0.847297 0.051 Uiso 1 1 calc R U . . .
N11 N 0.0264(5) 0.5835(3) 0.6592(3) 0.0354(9) Uani 1 1 d . . . . .
H11A H -0.031221 0.535010 0.637742 0.053 Uiso 1 1 calc R U . . .
H11B H 0.043249 0.641534 0.601439 0.053 Uiso 1 1 calc R U . . .
H11C H -0.043848 0.607939 0.707663 0.053 Uiso 1 1 calc R U . . .
N12 N 0.3123(6) 0.4398(3) 0.6077(3) 0.0348(9) Uani 1 1 d . . . . .
H12A H 0.284402 0.492143 0.543739 0.052 Uiso 1 1 calc R U . . .
H12B H 0.238995 0.386354 0.616551 0.052 Uiso 1 1 calc R U . . .
H12C H 0.432159 0.409863 0.608815 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 N6 1.217(5) . ?
N10 Co2 1.956(4) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
O3 N6 1.217(5) . ?
N2 Co2 1.963(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 O2 1.218(6) . ?
N3 O1 1.247(6) . ?
N3 Co1 1.917(4) . ?
N4 Co2 1.973(4) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
Co2 N6 1.933(4) . ?
Co2 N5 1.957(4) . ?
Co2 N7 1.982(4) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
Co1 N9 1.954(4) . ?
Co1 N11 1.962(4) . ?
Co1 N8 1.963(4) . ?
Co1 N12 1.964(4) . ?
Co1 N1 1.999(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 H11C 0.8900 . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?

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
Co2 N10 H10A 109.5 . . ?
Co2 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
Co2 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
Co2 N2 H2A 109.5 . . ?
Co2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Co2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O2 N3 O1 120.0(4) . . ?
O2 N3 Co1 120.5(4) . . ?
O1 N3 Co1 119.5(3) . . ?
Co2 N4 H4A 109.5 . . ?
Co2 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Co2 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
N6 Co2 N10 89.19(16) . . ?
N6 Co2 N5 90.96(17) . . ?
N10 Co2 N5 89.01(17) . . ?
N6 Co2 N2 89.53(17) . . ?
N10 Co2 N2 90.62(17) . . ?
N5 Co2 N2 179.38(18) . . ?
N6 Co2 N4 88.36(16) . . ?
N10 Co2 N4 177.46(17) . . ?
N5 Co2 N4 90.36(18) . . ?
N2 Co2 N4 90.02(18) . . ?
N6 Co2 N7 179.57(17) . . ?
N10 Co2 N7 91.23(16) . . ?
N5 Co2 N7 89.01(17) . . ?
N2 Co2 N7 90.50(17) . . ?
N4 Co2 N7 91.22(16) . . ?
Co2 N5 H5A 109.5 . . ?
Co2 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
Co2 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
N3 Co1 N9 88.71(18) . . ?
N3 Co1 N11 88.94(18) . . ?
N9 Co1 N11 91.41(17) . . ?
N3 Co1 N8 89.61(18) . . ?
N9 Co1 N8 89.03(17) . . ?
N11 Co1 N8 178.48(18) . . ?
N3 Co1 N12 90.43(18) . . ?
N9 Co1 N12 179.09(18) . . ?
N11 Co1 N12 88.86(18) . . ?
N8 Co1 N12 90.67(17) . . ?
N3 Co1 N1 179.71(18) . . ?
N9 Co1 N1 91.58(18) . . ?
N11 Co1 N1 91.03(18) . . ?
N8 Co1 N1 90.42(17) . . ?
N12 Co1 N1 89.28(18) . . ?
Co1 N1 H1A 109.5 . . ?
Co1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Co1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O3 N6 O4 119.5(4) . . ?
O3 N6 Co2 120.1(3) . . ?
O4 N6 Co2 120.4(3) . . ?
Co2 N7 H7A 109.5 . . ?
Co2 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Co2 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
Co1 N8 H8A 109.5 . . ?
Co1 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Co1 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
Co1 N9 H9A 109.5 . . ?
Co1 N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
Co1 N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
Co1 N11 H11A 109.5 . . ?
Co1 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
Co1 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
Co1 N12 H12A 109.5 . . ?
Co1 N12 H12B 109.5 . . ?
H12A N12 H12B 109.5 . . ?
Co1 N12 H12C 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N10 H10A Cl1 0.89 2.78 3.653(4) 166.6 . yes
N5 H5A Cl1 0.89 2.44 3.310(4) 166.4 . yes
N11 H11B Cl1 0.89 2.95 3.551(4) 126.3 . yes
N12 H12A Cl1 0.89 2.40 3.280(4) 169.7 . yes
N10 H10B I1 0.89 3.02 3.807(4) 148.9 1_565 yes
N2 H2B I1 0.89 3.30 3.960(4) 133.3 1_565 yes
N7 H7A I1 0.89 2.91 3.578(4) 133.0 1_565 yes
N7 H7B I1 0.89 2.93 3.800(4) 166.6 2_566 yes
N11 H11B I1 0.89 3.20 3.900(4) 136.7 2_566 yes
N9 H9C I2 0.89 2.76 3.630(4) 167.7 2_566 yes
N11 H11C I2 0.89 2.88 3.754(4) 167.9 2_566 yes
N1 H1B Cl1 0.89 2.57 3.385(4) 152.8 2_566 yes
N11 H11A Cl1 0.89 2.44 3.311(4) 165.9 2_566 yes
N12 H12B Cl1 0.89 2.84 3.555(5) 138.0 2_566 yes
N10 H10C I1 0.89 2.81 3.677(4) 166.0 2_666 yes
N2 H2A I1 0.89 2.71 3.597(4) 172.6 2_666 yes
N1 H1A O4 0.89 2.86 3.716(6) 162.2 2_666 yes
N1 H1A O3 0.89 2.41 3.206(6) 149.3 2_666 yes
N8 H8C I2 0.89 2.77 3.656(4) 176.4 2_666 yes
N9 H9A I2 0.89 3.23 3.858(4) 129.8 2_666 yes
N8 H8A Cl1 0.89 2.52 3.392(4) 165.9 2_666 yes
N12 H12C Cl1 0.89 2.96 3.828(4) 164.5 2_666 yes
N5 H5C O4 0.89 2.82 3.546(6) 140.1 1_455 yes
N4 H4C O4 0.89 2.57 3.144(6) 122.6 2_675 yes
N4 H4C I3 0.89 3.18 4.022(4) 158.8 1_554 yes
N5 H5B I3 0.89 2.68 3.563(4) 173.0 1_554 yes
N4 H4B I3 0.89 2.88 3.710(4) 156.4 2_576 yes
N7 H7C I3 0.89 2.83 3.691(4) 162.5 2_576 yes
N1 H1C I2 0.89 3.03 3.844(4) 152.1 1_556 yes
N9 H9B I2 0.89 2.80 3.657(4) 161.3 1_556 yes

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.133



_chemical_properties_physical    Photo-sensitive
