####################################################################### 
# 
# 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_q95k
_database_code_depnum_ccdc_archive 'CCDC 2039903'
loop_
_audit_author_name
_audit_author_address
'Victor Day'
;University of Kansas
United States of America
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cl2 N2 Ni'
_chemical_formula_sum            'C20 H20 Cl2 N2 Ni'
_chemical_formula_weight         417.99
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9273(3)
_cell_length_b                   9.4515(3)
_cell_length_c                   11.9381(4)
_cell_angle_alpha                86.1170(10)
_cell_angle_beta                 80.3240(10)
_cell_angle_gamma                67.5320(10)
_cell_volume                     917.58(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      70.096
_cell_measurement_theta_min      3.756
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13498
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.096
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_temperature      199.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3157
_reflns_number_total             3224
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00D), C00H(H00E,H00H), C00I(H00I,H00J), C00N(H00O,H00P), C00O(H00Q,
 H00R), C00P(H00S,H00T)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00J(H00K), C00K(H00L),
 C00L(H00M), C00M(H00N)
;
_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
Ni01 Ni 0.29095(3) 0.86953(3) 0.68211(2) 0.02060(10) Uani 1 1 d . . . . .
Cl02 Cl 0.06673(5) 1.08742(4) 0.71138(3) 0.03102(11) Uani 1 1 d . . . . .
Cl03 Cl 0.32491(6) 0.40543(6) 0.98193(5) 0.05032(15) Uani 1 1 d . . . . .
N004 N 0.33123(16) 0.90500(15) 0.52434(11) 0.0231(3) Uani 1 1 d . . . . .
N005 N 0.27507(16) 0.83461(15) 0.83944(11) 0.0234(3) Uani 1 1 d . . . . .
C006 C 0.21645(19) 0.74950(19) 0.90624(13) 0.0247(3) Uani 1 1 d . . . . .
C007 C 0.14563(19) 0.65109(19) 0.86147(13) 0.0250(3) Uani 1 1 d . . . . .
C008 C 0.4599(2) 0.80521(19) 0.46805(13) 0.0241(3) Uani 1 1 d . . . . .
C009 C 0.47906(19) 0.68471(18) 0.64949(13) 0.0228(3) Uani 1 1 d . . . . .
C00A C 0.5493(2) 0.67451(19) 0.53349(14) 0.0248(3) Uani 1 1 d . . . . .
C00B C 0.5511(2) 0.56065(19) 0.71823(14) 0.0270(3) Uani 1 1 d . . . . .
H00B H 0.508654 0.563085 0.796897 0.032 Uiso 1 1 calc R U . . .
C00C C 0.0347(2) 0.7137(2) 0.78445(14) 0.0281(3) Uani 1 1 d . . . . .
H00C H 0.005896 0.818322 0.763055 0.034 Uiso 1 1 calc R U . . .
C00D C 0.1834(2) 0.4971(2) 0.89063(15) 0.0308(4) Uani 1 1 d . . . . .
C00E C 0.2466(2) 1.0321(2) 0.45047(14) 0.0297(4) Uani 1 1 d . . . . .
H00A H 0.248356 1.129722 0.474170 0.036 Uiso 1 1 calc R U . . .
H00D H 0.131114 1.043309 0.453338 0.036 Uiso 1 1 calc R U . . .
C00F C 0.6837(2) 0.5487(2) 0.48845(15) 0.0322(4) Uani 1 1 d . . . . .
H00F H 0.728271 0.546199 0.410196 0.039 Uiso 1 1 calc R U . . .
C00G C 0.6850(2) 0.4323(2) 0.67312(15) 0.0308(4) Uani 1 1 d . . . . .
H00G H 0.730521 0.347924 0.721420 0.037 Uiso 1 1 calc R U . . .
C00H C 0.4939(2) 0.8446(2) 0.34539(14) 0.0302(4) Uani 1 1 d . . . . .
H00E H 0.504000 0.760973 0.295443 0.036 Uiso 1 1 calc R U . . .
H00H H 0.595305 0.866616 0.328748 0.036 Uiso 1 1 calc R U . . .
C00I C 0.3364(2) 0.9232(2) 0.90512(14) 0.0322(4) Uani 1 1 d . . . . .
H00I H 0.300626 1.031378 0.879686 0.039 Uiso 1 1 calc R U . . .
H00J H 0.457704 0.878790 0.896281 0.039 Uiso 1 1 calc R U . . .
C00J C 0.7527(2) 0.4258(2) 0.55967(16) 0.0349(4) Uani 1 1 d . . . . .
H00K H 0.844997 0.338598 0.530532 0.042 Uiso 1 1 calc R U . . .
C00K C -0.0339(2) 0.6262(2) 0.73891(17) 0.0354(4) Uani 1 1 d . . . . .
H00L H -0.110216 0.671091 0.687669 0.043 Uiso 1 1 calc R U . . .
C00L C 0.1175(2) 0.4082(2) 0.84393(18) 0.0374(4) Uani 1 1 d . . . . .
H00M H 0.146881 0.303079 0.863989 0.045 Uiso 1 1 calc R U . . .
C00M C 0.0089(2) 0.4730(2) 0.76816(19) 0.0397(4) Uani 1 1 d . . . . .
H00N H -0.036682 0.412478 0.735886 0.048 Uiso 1 1 calc R U . . .
C00N C 0.2225(2) 0.7674(2) 1.02981(14) 0.0370(4) Uani 1 1 d . . . . .
H00O H 0.309714 0.677891 1.057922 0.044 Uiso 1 1 calc R U . . .
H00P H 0.115968 0.781285 1.077601 0.044 Uiso 1 1 calc R U . . .
C00O C 0.2609(3) 0.9112(3) 1.02829(16) 0.0440(5) Uani 1 1 d . . . . .
H00Q H 0.339441 0.900876 1.080735 0.053 Uiso 1 1 calc R U . . .
H00R H 0.159828 1.002178 1.050083 0.053 Uiso 1 1 calc R U . . .
C00P C 0.3424(3) 0.9879(3) 0.33122(16) 0.0441(5) Uani 1 1 d . . . . .
H00S H 0.375117 1.071916 0.296369 0.053 Uiso 1 1 calc R U . . .
H00T H 0.274759 0.966218 0.282123 0.053 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
Ni01 Cl02 2.2543(5) . ?
Ni01 N004 1.8889(13) . ?
Ni01 N005 1.8760(13) . ?
Ni01 C009 1.9113(16) . ?
Cl03 C00D 1.7414(18) . ?
N004 C008 1.288(2) . ?
N004 C00E 1.476(2) . ?
N005 C006 1.285(2) . ?
N005 C00I 1.483(2) . ?
C006 C007 1.477(2) . ?
C006 C00N 1.508(2) . ?
C007 C00C 1.401(2) . ?
C007 C00D 1.396(3) . ?
C008 C00A 1.449(2) . ?
C008 C00H 1.496(2) . ?
C009 C00A 1.414(2) . ?
C009 C00B 1.390(2) . ?
C00A C00F 1.386(2) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.398(2) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.384(3) . ?
C00D C00L 1.384(3) . ?
C00E H00A 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00P 1.527(2) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.395(3) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.382(3) . ?
C00H H00E 0.9900 . ?
C00H H00H 0.9900 . ?
C00H C00P 1.529(3) . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00I C00O 1.527(3) . ?
C00J H00K 0.9500 . ?
C00K H00L 0.9500 . ?
C00K C00M 1.384(3) . ?
C00L H00M 0.9500 . ?
C00L C00M 1.378(3) . ?
C00M H00N 0.9500 . ?
C00N H00O 0.9900 . ?
C00N H00P 0.9900 . ?
C00N C00O 1.521(3) . ?
C00O H00Q 0.9900 . ?
C00O H00R 0.9900 . ?
C00P H00S 0.9900 . ?
C00P H00T 0.9900 . ?

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
N004 Ni01 Cl02 93.51(4) . . ?
N004 Ni01 C009 83.87(6) . . ?
N005 Ni01 Cl02 89.79(4) . . ?
N005 Ni01 N004 173.34(6) . . ?
N005 Ni01 C009 92.94(6) . . ?
C009 Ni01 Cl02 177.07(5) . . ?
C008 N004 Ni01 116.38(11) . . ?
C008 N004 C00E 111.34(13) . . ?
C00E N004 Ni01 132.21(11) . . ?
C006 N005 Ni01 132.95(11) . . ?
C006 N005 C00I 110.39(13) . . ?
C00I N005 Ni01 116.64(11) . . ?
N005 C006 C007 120.89(14) . . ?
N005 C006 C00N 113.33(15) . . ?
C007 C006 C00N 125.74(15) . . ?
C00C C007 C006 118.90(15) . . ?
C00D C007 C006 123.89(15) . . ?
C00D C007 C00C 117.21(16) . . ?
N004 C008 C00A 115.18(14) . . ?
N004 C008 C00H 114.37(15) . . ?
C00A C008 C00H 130.44(15) . . ?
C00A C009 Ni01 112.05(12) . . ?
C00B C009 Ni01 131.19(12) . . ?
C00B C009 C00A 116.71(15) . . ?
C009 C00A C008 112.39(14) . . ?
C00F C00A C008 124.76(15) . . ?
C00F C00A C009 122.77(16) . . ?
C009 C00B H00B 119.6 . . ?
C009 C00B C00G 120.87(15) . . ?
C00G C00B H00B 119.6 . . ?
C007 C00C H00C 119.4 . . ?
C00K C00C C007 121.28(17) . . ?
C00K C00C H00C 119.4 . . ?
C007 C00D Cl03 121.23(14) . . ?
C00L C00D Cl03 116.86(14) . . ?
C00L C00D C007 121.82(17) . . ?
N004 C00E H00A 110.7 . . ?
N004 C00E H00D 110.7 . . ?
N004 C00E C00P 105.04(14) . . ?
H00A C00E H00D 108.8 . . ?
C00P C00E H00A 110.7 . . ?
C00P C00E H00D 110.7 . . ?
C00A C00F H00F 120.5 . . ?
C00A C00F C00J 119.08(16) . . ?
C00J C00F H00F 120.5 . . ?
C00B C00G H00G 119.3 . . ?
C00J C00G C00B 121.34(16) . . ?
C00J C00G H00G 119.3 . . ?
C008 C00H H00E 111.3 . . ?
C008 C00H H00H 111.3 . . ?
C008 C00H C00P 102.42(14) . . ?
H00E C00H H00H 109.2 . . ?
C00P C00H H00E 111.3 . . ?
C00P C00H H00H 111.3 . . ?
N005 C00I H00I 110.8 . . ?
N005 C00I H00J 110.8 . . ?
N005 C00I C00O 104.65(15) . . ?
H00I C00I H00J 108.9 . . ?
C00O C00I H00I 110.8 . . ?
C00O C00I H00J 110.8 . . ?
C00F C00J H00K 120.4 . . ?
C00G C00J C00F 119.21(16) . . ?
C00G C00J H00K 120.4 . . ?
C00C C00K H00L 120.1 . . ?
C00C C00K C00M 119.88(18) . . ?
C00M C00K H00L 120.1 . . ?
C00D C00L H00M 120.2 . . ?
C00M C00L C00D 119.58(18) . . ?
C00M C00L H00M 120.2 . . ?
C00K C00M H00N 119.9 . . ?
C00L C00M C00K 120.21(18) . . ?
C00L C00M H00N 119.9 . . ?
C006 C00N H00O 111.3 . . ?
C006 C00N H00P 111.3 . . ?
C006 C00N C00O 102.39(15) . . ?
H00O C00N H00P 109.2 . . ?
C00O C00N H00O 111.3 . . ?
C00O C00N H00P 111.3 . . ?
C00I C00O H00Q 111.0 . . ?
C00I C00O H00R 111.0 . . ?
C00N C00O C00I 103.83(14) . . ?
C00N C00O H00Q 111.0 . . ?
C00N C00O H00R 111.0 . . ?
H00Q C00O H00R 109.0 . . ?
C00E C00P C00H 106.14(14) . . ?
C00E C00P H00S 110.5 . . ?
C00E C00P H00T 110.5 . . ?
C00H C00P H00S 110.5 . . ?
C00H C00P H00T 110.5 . . ?
H00S C00P H00T 108.7 . . ?

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
Ni01 N004 C008 C00A 3.83(18) . . . . ?
Ni01 N004 C008 C00H -175.37(11) . . . . ?
Ni01 N004 C00E C00P -179.66(13) . . . . ?
Ni01 N005 C006 C007 1.2(2) . . . . ?
Ni01 N005 C006 C00N -176.45(12) . . . . ?
Ni01 N005 C00I C00O 162.76(12) . . . . ?
Ni01 C009 C00A C008 -0.91(17) . . . . ?
Ni01 C009 C00A C00F -177.87(13) . . . . ?
Ni01 C009 C00B C00G 176.30(13) . . . . ?
Cl02 Ni01 N004 C008 177.84(11) . . . . ?
Cl02 Ni01 N004 C00E 1.27(14) . . . . ?
Cl02 Ni01 N005 C006 99.25(15) . . . . ?
Cl02 Ni01 N005 C00I -78.71(11) . . . . ?
Cl03 C00D C00L C00M -177.89(15) . . . . ?
N004 C008 C00A C009 -1.8(2) . . . . ?
N004 C008 C00A C00F 175.05(16) . . . . ?
N004 C008 C00H C00P -6.5(2) . . . . ?
N004 C00E C00P C00H -7.4(2) . . . . ?
N005 C006 C007 C00C -47.1(2) . . . . ?
N005 C006 C007 C00D 132.46(17) . . . . ?
N005 C006 C00N C00O 13.1(2) . . . . ?
N005 C00I C00O C00N 22.6(2) . . . . ?
C006 N005 C00I C00O -15.65(19) . . . . ?
C006 C007 C00C C00K 179.27(15) . . . . ?
C006 C007 C00D Cl03 -1.7(2) . . . . ?
C006 C007 C00D C00L -178.11(15) . . . . ?
C006 C00N C00O C00I -21.2(2) . . . . ?
C007 C006 C00N C00O -164.47(16) . . . . ?
C007 C00C C00K C00M -0.9(3) . . . . ?
C007 C00D C00L C00M -1.3(3) . . . . ?
C008 N004 C00E C00P 3.6(2) . . . . ?
C008 C00A C00F C00J -176.00(16) . . . . ?
C008 C00H C00P C00E 8.1(2) . . . . ?
C009 Ni01 N004 C008 -3.49(12) . . . . ?
C009 Ni01 N004 C00E 179.94(15) . . . . ?
C009 Ni01 N005 C006 -79.70(15) . . . . ?
C009 Ni01 N005 C00I 102.34(12) . . . . ?
C009 C00A C00F C00J 0.6(3) . . . . ?
C009 C00B C00G C00J 1.5(3) . . . . ?
C00A C008 C00H C00P 174.44(17) . . . . ?
C00A C009 C00B C00G -0.7(2) . . . . ?
C00A C00F C00J C00G 0.2(3) . . . . ?
C00B C009 C00A C008 176.66(14) . . . . ?
C00B C009 C00A C00F -0.3(2) . . . . ?
C00B C00G C00J C00F -1.2(3) . . . . ?
C00C C007 C00D Cl03 177.86(12) . . . . ?
C00C C007 C00D C00L 1.4(2) . . . . ?
C00C C00K C00M C00L 1.1(3) . . . . ?
C00D C007 C00C C00K -0.3(2) . . . . ?
C00D C00L C00M C00K 0.0(3) . . . . ?
C00E N004 C008 C00A -178.89(13) . . . . ?
C00E N004 C008 C00H 1.9(2) . . . . ?
C00H C008 C00A C009 177.21(16) . . . . ?
C00H C008 C00A C00F -5.9(3) . . . . ?
C00I N005 C006 C007 179.26(14) . . . . ?
C00I N005 C006 C00N 1.60(19) . . . . ?
C00N C006 C007 C00C 130.29(18) . . . . ?
C00N C006 C007 C00D -50.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
