# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_try1
_database_code_depnum_ccdc_archive 'CCDC 1997186'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Punjab University
India
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 Co N5 O2, Cl O4'
_chemical_formula_sum            'C12 H28 Cl Co N5 O6'
_chemical_formula_weight         432.77
_chemical_absolute_configuration ?
_chemical_compound_source        synthesized
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H N O Cl'
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'
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'
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                   8.1078(2)
_cell_length_b                   15.0999(3)
_cell_length_c                   8.1316(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.722(2)
_cell_angle_gamma                90
_cell_volume                     931.12(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3850
_cell_measurement_theta_min      3.7880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11321
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.335
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  -5.00   0.50   12.00    --   -9.95 102.00 151.00   76
  2  ω    -15.00  45.00   0.50   12.00    --   10.22-102.00  48.00  120
  3  ω    -18.00  50.00   0.50   12.00    --   -9.95  38.00 -90.00  136
  4  ω    -73.00 -41.00   0.50   12.00    --   -9.95 -38.00  30.00   64
  5  ω    -57.00 -30.00   0.50   12.00    --   -9.95 125.00-180.00   54
  6  ω    -34.00  -8.00   0.50   12.00    --   -9.95 125.00  90.00   52
  7  ω    -30.00   3.00   0.50   12.00    --   -9.95 -38.00  30.00   66
  8  ω    -58.00 -32.00   0.50   12.00    --   -9.95 125.00 -90.00   52
  9  ω    -54.00  25.00   0.50   12.00    --   10.22 -77.00 -30.00  158
 10  ω     19.00  44.00   0.50   12.00    --   10.22-125.00 -60.00   50
 11  ω    -58.00  22.00   0.50   12.00    --   10.22 -19.00 150.00  160
 12  ω      3.00  54.00   0.50   12.00    --   10.22-125.00 150.00  102
 13  ω    -24.00   2.00   0.50   12.00    --   10.22 119.00 130.30   52
 14  ω    -39.00  -4.00   0.50   12.00    --   10.22 126.00 -29.67   70
 15  ω    -18.00   8.00   0.50   12.00    --   10.22 -99.00  60.00   52
 16  ω     18.00  60.00   0.50   12.00    --   10.22  38.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0886490000
_diffrn_orient_matrix_UB_12      -0.0079596000
_diffrn_orient_matrix_UB_13      0.0077922000
_diffrn_orient_matrix_UB_21      0.0222284000
_diffrn_orient_matrix_UB_22      0.0441498000
_diffrn_orient_matrix_UB_23      0.0293540000
_diffrn_orient_matrix_UB_31      0.0196813000
_diffrn_orient_matrix_UB_32      -0.0139794000
_diffrn_orient_matrix_UB_33      0.0881651000
_diffrn_oxdiff_ac3_digest_frames 
;
0196a869e8ecad318e407bceaf97dd449001348bdbe
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01d826e2cfa33f0f8444ff1bf02ca85d9e6419
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                3569
_reflns_number_total             3659
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Flack x determined using 1379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.315(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.126
_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)+12.4094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C5(H5A,H5B), C9(H9A,H9B), C8(H8A,H8B), C3(H3A,
 H3B), C12(H12A,H12B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40901(18) 0.58675(10) 0.63227(18) 0.0147(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9200(4) 0.31749(19) 1.0377(4) 0.0217(6) Uani 1 1 d . . . . .
O2 O 0.4309(13) 0.4900(7) 0.4432(12) 0.032(2) Uani 1 1 d . . . . .
N1 N 0.5477(12) 0.6063(6) 0.9105(12) 0.018(2) Uani 1 1 d . . . . .
N2 N 0.2536(13) 0.4978(6) 0.7358(12) 0.018(2) Uani 1 1 d . . . . .
O5 O 0.7370(12) 0.3187(8) 0.9208(12) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.1508(13) 0.6228(7) 0.4570(12) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.4447(13) 0.7309(7) 0.6320(13) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.6503(12) 0.5652(7) 0.5835(14) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.9657(13) 0.2281(6) 1.1054(12) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.5875(16) 0.5064(8) 0.4657(16) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.4197(14) 0.5847(12) 0.9977(13) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.331344 0.631077 0.973118 0.032 Uiso 1 1 calc R . . . .
H2B H 0.480713 0.582214 1.123975 0.032 Uiso 1 1 calc R . . . .
O3 O 0.9429(17) 0.3769(7) 1.1807(15) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.4761(19) 0.7588(8) 0.8128(16) 0.027(3) Uani 1 1 d . . . . .
H11A H 0.366213 0.756952 0.834899 0.033 Uiso 1 1 calc R . . . .
H11B H 0.518689 0.819411 0.828662 0.033 Uiso 1 1 calc R . . . .
C5 C 0.0727(16) 0.5364(9) 0.6780(16) 0.023(3) Uani 1 1 d . . . . .
H5A H 0.071232 0.587954 0.748490 0.028 Uiso 1 1 calc R . . . .
H5B H -0.009903 0.493200 0.692032 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2765(18) 0.7710(9) 0.5150(17) 0.029(3) Uani 1 1 d . . . . .
H9A H 0.262870 0.829205 0.558896 0.035 Uiso 1 1 calc R . . . .
H9B H 0.280551 0.778058 0.397956 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1226(15) 0.7151(9) 0.5054(18) 0.027(3) Uani 1 1 d . . . . .
H8A H 0.016588 0.739175 0.418375 0.032 Uiso 1 1 calc R . . . .
H8B H 0.107066 0.715319 0.618389 0.032 Uiso 1 1 calc R . . . .
C10 C 0.591(2) 0.7585(10) 0.5767(19) 0.034(3) Uani 1 1 d . . . . .
H10A H 0.691143 0.721365 0.632138 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.620789 0.818972 0.610562 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.555487 0.753200 0.451357 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.3319(18) 0.4984(9) 0.9347(16) 0.029(3) Uani 1 1 d . . . . .
H3A H 0.239435 0.488759 0.982573 0.034 Uiso 1 1 calc R . . . .
H3B H 0.417041 0.450773 0.975060 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6105(17) 0.6992(9) 0.9430(17) 0.029(3) Uani 1 1 d . . . . .
H12A H 0.723829 0.704763 0.928604 0.035 Uiso 1 1 calc R . . . .
H12B H 0.624699 0.716279 1.062183 0.035 Uiso 1 1 calc R . . . .
C1 C 0.7023(17) 0.5430(9) 0.9742(19) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.663542 0.484379 0.932732 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.749471 0.543061 1.100421 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.791975 0.561487 0.929876 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.1374(17) 0.6195(9) 0.2697(16) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.218894 0.660947 0.251153 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.019588 0.634482 0.195175 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.165192 0.560826 0.241870 0.043 Uiso 1 1 calc GR . . . .
O6 O 1.0258(16) 0.3417(8) 0.9348(16) 0.049(3) Uiso 1 1 d . . . . .
C6 C 0.0217(17) 0.5620(9) 0.4883(18) 0.029(3) Uani 1 1 d . . . . .
H6A H 0.011668 0.508978 0.418118 0.035 Uiso 1 1 calc R . . . .
H6B H -0.093009 0.590435 0.450257 0.035 Uiso 1 1 calc R . . . .
C4 C 0.2480(18) 0.4052(8) 0.6774(18) 0.026(3) Uani 1 1 d . . . . .
H4A H 0.177568 0.401278 0.554694 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.197205 0.368746 0.743783 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.365533 0.385223 0.695517 0.038 Uiso 1 1 calc GR . . . .


_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
Co1 O2 2.173(10) . ?
Co1 N1 2.161(9) . ?
Co1 N2 2.203(10) . ?
Co1 N3 2.144(10) . ?
Co1 N4 2.196(10) . ?
Co1 O1 2.154(9) . ?
Cl1 O5 1.452(9) . ?
Cl1 O4 1.456(10) . ?
Cl1 O3 1.428(11) . ?
Cl1 O6 1.441(12) . ?
O2 N5 1.242(15) . ?
N1 C2 1.485(14) . ?
N1 C12 1.483(15) . ?
N1 C1 1.515(15) . ?
N2 C5 1.491(15) . ?
N2 C3 1.514(15) . ?
N2 C4 1.472(15) . ?
N3 C8 1.489(16) . ?
N3 C7 1.489(16) . ?
N3 C6 1.480(16) . ?
N4 C11 1.462(15) . ?
N4 C9 1.487(16) . ?
N4 C10 1.467(16) . ?
O1 N5 1.273(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.499(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.485(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
O2 Co1 N2 93.5(4) . . ?
O2 Co1 N4 128.5(4) . . ?
N1 Co1 O2 133.7(3) . . ?
N1 Co1 N2 80.7(4) . . ?
N1 Co1 N4 81.1(4) . . ?
N3 Co1 O2 90.3(4) . . ?
N3 Co1 N1 133.2(4) . . ?
N3 Co1 N2 81.5(4) . . ?
N3 Co1 N4 81.1(4) . . ?
N3 Co1 O1 130.7(4) . . ?
N4 Co1 N2 134.3(4) . . ?
O1 Co1 O2 57.4(4) . . ?
O1 Co1 N1 92.5(4) . . ?
O1 Co1 N2 131.1(4) . . ?
O1 Co1 N4 91.2(4) . . ?
O5 Cl1 O4 108.9(6) . . ?
O3 Cl1 O5 109.5(7) . . ?
O3 Cl1 O4 109.4(6) . . ?
O3 Cl1 O6 112.4(8) . . ?
O6 Cl1 O5 107.3(6) . . ?
O6 Cl1 O4 109.3(6) . . ?
N5 O2 Co1 95.6(7) . . ?
C2 N1 Co1 106.1(6) . . ?
C2 N1 C1 109.4(10) . . ?
C12 N1 Co1 109.5(7) . . ?
C12 N1 C2 112.1(11) . . ?
C12 N1 C1 110.2(10) . . ?
C1 N1 Co1 109.4(7) . . ?
C5 N2 Co1 105.8(7) . . ?
C5 N2 C3 109.2(9) . . ?
C3 N2 Co1 108.9(7) . . ?
C4 N2 Co1 114.3(7) . . ?
C4 N2 C5 110.8(10) . . ?
C4 N2 C3 107.7(10) . . ?
C8 N3 Co1 105.5(7) . . ?
C8 N3 C7 109.9(9) . . ?
C7 N3 Co1 111.8(8) . . ?
C6 N3 Co1 108.2(7) . . ?
C6 N3 C8 110.5(10) . . ?
C6 N3 C7 110.8(10) . . ?
C11 N4 Co1 105.1(7) . . ?
C11 N4 C9 108.7(10) . . ?
C11 N4 C10 110.7(11) . . ?
C9 N4 Co1 108.2(7) . . ?
C10 N4 Co1 113.7(8) . . ?
C10 N4 C9 110.2(10) . . ?
N5 O1 Co1 95.5(7) . . ?
O2 N5 O1 111.5(10) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.0(11) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 C12 110.9(10) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
N2 C5 C6 108.0(9) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
N4 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 N4 111.5(10) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
C9 C8 N3 109.9(10) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 N2 110.0(10) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C12 C11 108.7(10) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C6 C5 112.5(10) . . ?
N3 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.270
_oxdiff_exptl_absorpt_empirical_full_min 0.747
# start Validation Reply Form
_vrf_PLAT341_try1                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01925 Ang.  
RESPONSE: Weak diffractions and poor crystal data reduced low standard uncertaint
;
_vrf_PLAT987_try1                
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE:We try to refine the structure with twin law to decrease the flack value, 
but failed. The possible reasons maybe the disorder of one oxygen atom of perchlorate
ion over two positions.Hence the oxygen atom is refined isotropicall
;
####################################################################### 
# 
# 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_try2
_database_code_depnum_ccdc_archive 'CCDC 1997187'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Punjab University
India
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_chemical_formula_moiety         'C12 H30 N5 Ni O3, Cl O4'
_chemical_formula_sum            'C12 H30 Cl N5 Ni O7'
_chemical_compound_source        synthesized
_chemical_formula_weight         450.55
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2
_cell_length_a                   13.8307(4)
_cell_length_b                   9.6928(2)
_cell_length_c                   14.1541(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1897.47(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2560
_cell_measurement_theta_min      3.2000
_exptl_absorpt_coefficient_mu    1.208
_exptl_crystal_density_diffrn    1.5700
_exptl_crystal_F_000             952.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9087
_diffrn_reflns_theta_full        26.9303
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         3.23
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocused sealed tube x-ray'
_diffrn_source_type              'supernova Mo X-ray'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1799
_reflns_number_total             2154
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5786
_refine_diff_density_min         -0.6667
_refine_diff_density_rms         0.0847
_refine_ls_d_res_high            0.7714
_refine_ls_d_res_low             6.3002
_refine_ls_goodness_of_fit_ref   1.0350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.0350
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²+0.9341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1147
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O2A, O4, O6, Cl1, O4, Cl1, O6, Cl1, O2A, O2A, O2A, O4, O2A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O5, O3, O3A, Cl1, O3A, Cl1, O5, Cl1, O3, O5, O3A, O5, O3A, O5, O3, O3A, Cl1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H7a(0.5) H7b(0.5) H7c(0.5) H00o(0.5) H00p(0.5) H00q(0.5) O5(0.7)
 O3(0.35) O2A(0.15) O3A(0.25) O4(0.25) O6(0.3) H1a(0.5) H1b(0.5) H1c(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C2(H2a,H2b), C3(H3a,H3b), C6(H6a,H6b)
4.b Me refined with riding coordinates:
 C1(H1b,H1c,H1a)
4.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ni1 Ni 0.61715(3) 0.25 0.37338(3) 0.02700(17) Uani 1.000000 2 S T P .
Cl1 Cl 0.53078(10) 0.25 0.86552(9) 0.0656(3) Uani 1.000000 2 S TU P .
O1 O 0.48510(14) 0.1400(2) 0.40167(14) 0.0479(5) Uani 1.000000 1 . . . .
N2 N 0.70150(16) 0.4259(2) 0.35459(14) 0.0358(5) Uani 1.000000 1 . . . .
O2 O 0.35099(19) 0.25 0.4277(2) 0.0656(9) Uani 1.000000 2 S T P .
N1 N 0.6750(2) 0.25 0.51245(19) 0.0354(6) Uani 1.000000 2 S T P .
N3 N 0.6087(2) 0.25 0.2232(2) 0.0367(7) Uani 1.000000 2 S T P .
N4 N 0.4377(2) 0.25 0.4109(2) 0.0412(7) Uani 1.000000 2 S T P .
C5 C 0.7391(2) 0.4204(3) 0.2575(2) 0.0490(7) Uani 1.000000 1 . . . .
H5a H 0.7632(2) 0.5105(3) 0.2393(2) 0.0588(8) Uiso 1.000000 1 R . . .
H5b H 0.7922(2) 0.3553(3) 0.2541(2) 0.0588(8) Uiso 1.000000 1 R . . .
C2 C 0.7354(2) 0.3767(3) 0.52044(19) 0.0485(7) Uani 1.000000 1 . . . .
H2a H 0.6960(2) 0.4513(3) 0.54505(19) 0.0582(8) Uiso 1.000000 1 R . . .
H2b H 0.7873(2) 0.3600(3) 0.56514(19) 0.0582(8) Uiso 1.000000 1 R . . .
C3 C 0.7785(2) 0.4205(3) 0.4271(2) 0.0504(7) Uani 1.000000 1 . . . .
H3a H 0.8280(2) 0.3553(3) 0.4081(2) 0.0605(8) Uiso 1.000000 1 R . . .
H3b H 0.8082(2) 0.5106(3) 0.4335(2) 0.0605(8) Uiso 1.000000 1 R . . .
C4 C 0.6442(3) 0.5527(3) 0.3679(2) 0.0569(8) Uani 1.000000 1 . . . .
C6 C 0.6599(2) 0.3767(3) 0.19075(19) 0.0485(7) Uani 1.000000 1 . . . .
H6a H 0.6876(2) 0.3598(3) 0.12885(19) 0.0582(8) Uiso 1.000000 1 R . . .
H6b H 0.6135(2) 0.4512(3) 0.18465(19) 0.0582(8) Uiso 1.000000 1 R . . .
C7 C 0.5103(3) 0.25 0.1839(3) 0.0705(15) Uani 1.000000 2 S T P .
H7a H 0.474(2) 0.175(7) 0.210(6) 0.106(2) Uiso 0.500000 1 GR . . -1
H7b H 0.479(3) 0.335(5) 0.199(7) 0.106(2) Uiso 0.500000 1 GR . . -1
H7c H 0.5134(5) 0.240(11) 0.1165(9) 0.106(2) Uiso 1.000000 1 GR . . -1
C1 C 0.6035(3) 0.25 0.5907(3) 0.0643(14) Uani 1.000000 2 S T P .
O5 O 0.5494(4) 0.3725(4) 0.8100(3) 0.1097(16) Uani 0.700000 1 . U . 2
O3 O 0.6048(8) 0.25 0.9380(7) 0.131(3) Uani 0.700000 2 S TU P 2
O2A O 0.446(2) 0.25 0.8099(16) 0.154(11) Uani 0.300000 2 S TU P 1
O3A O 0.4417(12) 0.25 0.887(3) 0.259(15) Uani 0.500000 2 S TU P 2
O4 O 0.6265(12) 0.25 0.8435(15) 0.219(10) Uani 0.500000 2 S TU P 1
O6 O 0.4953(14) 0.167(2) 0.9414(8) 0.162(7) Uani 0.300000 1 . U . 1
H4a H 0.5920(9) 0.5543(11) 0.3232(10) 0.0854(13) Uiso 1.000000 1 GR . . .
H4b H 0.6185(13) 0.5545(11) 0.4309(5) 0.0854(13) Uiso 1.000000 1 GR . . .
H4c H 0.6848(5) 0.6318(3) 0.3584(15) 0.0854(13) Uiso 1.000000 1 GR . . .
H1a H 0.5634(3) 0.330568223407 0.5860(3) 0.096(2) Uiso 0.500000 1 R . . -1
H1b H 0.5639(3) 0.168835649803 0.5865(3) 0.096(2) Uiso 0.500000 1 R . . -1
H1c H 0.6369(3) 0.25059612679 0.6502(3) 0.096(2) Uiso 1.000000 1 R . . -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.1521(19) 7_565 ?
Ni1 O1 2.1521(19) . ?
Ni1 N2 2.083(2) 7_565 ?
Ni1 N2 2.083(2) . ?
Ni1 N1 2.125(3) . ?
Ni1 N3 2.129(3) . ?
Cl1 O5 1.448(4) 7_565 ?
Cl1 O5 1.448(4) . ?
Cl1 O3 1.450(8) . ?
Cl1 O2A 1.42(2) . ?
Cl1 O3A 1.271(13) . ?
Cl1 O4 1.360(16) . ?
Cl1 O6 1.431(13) 7_565 ?
Cl1 O6 1.431(13) . ?
O1 N4 1.258(2) . ?
N2 C5 1.471(3) . ?
N2 C3 1.480(3) . ?
N2 C4 1.475(4) . ?
O2 N4 1.223(4) . ?
N1 C2 1.490(3) . ?
N1 C2 1.490(3) 7_565 ?
N1 C1 1.485(5) . ?
N3 C6 1.490(3) 7_565 ?
N3 C6 1.490(3) . ?
N3 C7 1.470(5) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C6 1.507(4) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.510(4) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 H7a 0.9600 . ?
C7 H7a 0.9600 7_565 ?
C7 H7b 0.9600 . ?
C7 H7b 0.9600 7_565 ?
C7 H7c 0.9600 . ?
C1 H1a 0.9600 7_565 ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1b 0.9600 7_565 ?
C1 H1c 0.9600 . ?
O6 O6 1.62(4) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 59.37(10) 7_565 . ?
N2 Ni1 O1 154.75(8) 7_565 7_565 ?
N2 Ni1 O1 95.38(8) 7_565 . ?
N2 Ni1 O1 95.38(8) . 7_565 ?
N2 Ni1 O1 154.75(8) . . ?
N2 Ni1 N2 109.86(12) 7_565 . ?
N1 Ni1 O1 98.47(9) . . ?
N1 Ni1 O1 98.47(9) . 7_565 ?
N1 Ni1 N2 84.68(7) . . ?
N1 Ni1 N2 84.68(7) . 7_565 ?
N3 Ni1 O1 98.00(9) . . ?
N3 Ni1 O1 98.00(9) . 7_565 ?
N3 Ni1 N2 84.45(7) . . ?
N3 Ni1 N2 84.45(7) . 7_565 ?
N3 Ni1 N1 161.02(11) . . ?
O5 Cl1 O5 110.3(4) 7_565 . ?
O3 Cl1 O5 105.0(3) . . ?
O3 Cl1 O5 105.0(3) . 7_565 ?
O3A Cl1 O5 107.7(9) . . ?
O3A Cl1 O5 107.7(9) . 7_565 ?
O3A Cl1 O3 120.9(18) . . ?
O4 Cl1 O2A 133.0(15) . . ?
O6 Cl1 O2A 97.6(11) . . ?
O6 Cl1 O2A 97.6(11) 7_565 . ?
O6 Cl1 O4 120.4(10) 7_565 . ?
O6 Cl1 O4 120.4(10) . . ?
O6 Cl1 O6 68.7(15) 7_565 . ?
N4 O1 Ni1 92.39(16) . . ?
C5 N2 Ni1 106.73(15) . . ?
C3 N2 Ni1 106.59(14) . . ?
C3 N2 C5 113.2(2) . . ?
C4 N2 Ni1 111.39(19) . . ?
C4 N2 C5 109.9(2) . . ?
C4 N2 C3 109.1(2) . . ?
C2 N1 Ni1 106.36(15) . . ?
C2 N1 Ni1 106.36(15) 7_565 . ?
C2 N1 C2 111.0(3) 7_565 . ?
C1 N1 Ni1 116.1(2) . . ?
C1 N1 C2 108.49(19) . . ?
C1 N1 C2 108.49(19) . 7_565 ?
C6 N3 Ni1 106.34(17) . . ?
C6 N3 Ni1 106.34(17) 7_565 . ?
C6 N3 C6 111.0(3) 7_565 . ?
C7 N3 Ni1 115.3(2) . . ?
C7 N3 C6 108.9(2) . . ?
C7 N3 C6 108.9(2) . 7_565 ?
O1 N4 O1 115.9(3) 7_565 . ?
O2 N4 O1 122.07(14) . . ?
O2 N4 O1 122.07(14) . 7_565 ?
H5a C5 N2 109.70(13) . . ?
H5b C5 N2 109.70(15) . . ?
H5b C5 H5a 108.2 . . ?
C6 C5 N2 109.8(2) . . ?
C6 C5 H5a 109.70(14) . . ?
C6 C5 H5b 109.70(16) . . ?
H2a C2 N1 109.05(15) . . ?
H2b C2 N1 109.05(15) . . ?
H2b C2 H2a 107.8 . . ?
C3 C2 N1 112.7(2) . . ?
C3 C2 H2a 109.05(16) . . ?
C3 C2 H2b 109.05(15) . . ?
C2 C3 N2 109.5(2) . . ?
H3a C3 N2 109.78(14) . . ?
H3a C3 C2 109.78(16) . . ?
H3b C3 N2 109.78(12) . . ?
H3b C3 C2 109.78(14) . . ?
H3b C3 H3a 108.2 . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 C6 N3 112.6(2) . . ?
H6a C6 N3 109.07(15) . . ?
H6a C6 C5 109.07(15) . . ?
H6b C6 N3 109.07(15) . . ?
H6b C6 C5 109.07(16) . . ?
H6b C6 H6a 107.8 . . ?
H7a C7 N3 109.5 . . ?
H7a C7 N3 109.5 7_565 . ?
H7a C7 H7a 99(11) 7_565 . ?
H7b C7 N3 109.5 . . ?
H7b C7 N3 109.5 7_565 . ?
H7b C7 H7a 109.5 7_565 7_565 ?
H7b C7 H7a 109.5 . . ?
H7b C7 H7a 11.9 . 7_565 ?
H7b C7 H7a 11.9 7_565 . ?
H7b C7 H7b 119(10) 7_565 . ?
H7c C7 N3 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7a 119.4 . 7_565 ?
H7c C7 H7b 109.5 . . ?
H7c C7 H7b 98.9 . 7_565 ?
H1a C1 N1 109.5 . . ?
H1a C1 N1 109.5 7_565 . ?
H1a C1 H1a 108.9 7_565 . ?
H1b C1 N1 109.5 . . ?
H1b C1 N1 109.5 7_565 . ?
H1b C1 H1a 109.5 7_565 7_565 ?
H1b C1 H1a 0.7 7_565 . ?
H1b C1 H1a 109.5 . . ?
H1b C1 H1a 0.7 . 7_565 ?
H1b C1 H1b 110.1 . 7_565 ?
H1c C1 N1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1a 110.1 . 7_565 ?
H1c C1 H1b 108.9 . 7_565 ?
H1c C1 H1b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_description       block
_exptl_crystal_colour            green
_diffrn_ambient_temperature      293

