# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
# 
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data_20170814b
_database_code_depnum_ccdc_archive 'CCDC 1812278'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_audit_creation_date             2017-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Cu N6 O2, C4 H8 O'
_chemical_formula_sum            'C30 H36 Cu N6 O3'
_chemical_formula_weight         592.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCu
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'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3591(3)
_cell_length_b                   8.3292(2)
_cell_length_c                   23.2265(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.326(2)
_cell_angle_gamma                90
_cell_volume                     2748.61(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5500
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0100
_cell_measurement_theta_min      5.6390
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.488
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  32.00   1.00    1.00    --  -41.49  37.00-150.00   98
  2  ω     25.00  97.00   1.00    1.00    --   41.49-125.00-180.00   72
  3  ω     58.00 100.00   1.00    6.00    --  107.52 -94.00-120.00   42
  4  ω     59.00  86.00   1.00    1.00    --   41.49-125.00   0.00   27
  5  ω     35.00 125.00   1.00    6.00    --  107.52 -61.00 -30.00   90
  6  ω    113.00 166.00   1.00    6.00    --  107.52  45.00 -30.00   53
  7  ω    108.00 160.00   1.00    6.00    --  107.52 125.00 -30.00   52
  8  ω    150.00 177.00   1.00    6.00    --  107.52 125.00 120.00   27
  9  ω     79.00 177.00   1.00    6.00    --  107.52  77.00  90.00   98
 10  ω     34.00 113.00   1.00    6.00    --  107.52-125.00-150.00   79
 11  ω   -111.00 -41.00   1.00    1.00    --  -41.49 -37.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0701042000
_diffrn_orient_matrix_UB_12      0.1353383000
_diffrn_orient_matrix_UB_13      -0.0078803000
_diffrn_orient_matrix_UB_21      -0.0336986000
_diffrn_orient_matrix_UB_22      0.0940130000
_diffrn_orient_matrix_UB_23      0.0502568000
_diffrn_orient_matrix_UB_31      0.0755393000
_diffrn_orient_matrix_UB_32      -0.0838822000
_diffrn_orient_matrix_UB_33      0.0436900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4780
_reflns_number_total             5372
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.571
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.282
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C21(H21A,H21B), C23(H23A,H23B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C15(H15), C17(H17), C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_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
Cu1 Cu 0.43095(2) 0.16106(4) 0.46657(2) 0.01349(15) Uani 1 1 d . . . . .
O1 O 0.51075(11) 0.2815(2) 0.42407(7) 0.0171(3) Uani 1 1 d . . . . .
O2 O 0.36404(11) 0.0861(2) 0.39541(7) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.35542(13) 0.0339(2) 0.51326(8) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.49663(13) 0.2283(2) 0.54206(8) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.29502(15) -0.0771(3) 0.64844(9) 0.0245(5) Uani 1 1 d . . . . .
N4 N 0.52439(16) 0.2178(3) 0.69487(9) 0.0279(5) Uani 1 1 d . . . . .
N5 N 0.14093(16) -0.1812(3) 0.25957(10) 0.0251(5) Uani 1 1 d . . . . .
N6 N 0.75510(17) 0.6296(3) 0.38397(10) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.57996(15) 0.3761(3) 0.44515(10) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.63175(16) 0.4504(3) 0.40550(10) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.6152 0.4293 0.3660 0.021 Uiso 1 1 calc R . . . .
C3 C 0.70738(16) 0.5549(3) 0.42295(11) 0.0198(5) Uani 1 1 d . . . . .
C4 C 0.73215(16) 0.5862(3) 0.48418(11) 0.0187(5) Uani 1 1 d . . . . .
H4 H 0.7821 0.6543 0.4972 0.022 Uiso 1 1 calc R . . . .
C5 C 0.68289(16) 0.5166(3) 0.52291(10) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.6993 0.5408 0.5622 0.021 Uiso 1 1 calc R . . . .
C6 C 0.60654(15) 0.4074(3) 0.50638(10) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.56540(16) 0.3348(3) 0.55067(11) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.5880 0.3634 0.5888 0.020 Uiso 1 1 calc R . . . .
C8 C 0.7254(2) 0.6139(4) 0.32057(14) 0.0389(7) Uani 1 1 d . . . . .
H8A H 0.7434 0.7102 0.3014 0.047 Uiso 1 1 calc R . . . .
H8B H 0.6573 0.6053 0.3130 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7677(3) 0.4710(4) 0.29506(16) 0.0445(8) Uani 1 1 d . . . . .
H9A H 0.7457 0.4658 0.2541 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.7496 0.3750 0.3135 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.8351 0.4804 0.3013 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.84041(18) 0.7224(3) 0.40290(12) 0.0254(5) Uani 1 1 d . . . . .
H10A H 0.8297 0.7902 0.4353 0.031 Uiso 1 1 calc R . . . .
H10B H 0.8523 0.7921 0.3713 0.031 Uiso 1 1 calc R . . . .
C11 C 0.9274(2) 0.6204(4) 0.42147(15) 0.0354(6) Uani 1 1 d . . . . .
H11A H 0.9419 0.5598 0.3888 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.9156 0.5482 0.4518 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.9795 0.6888 0.4356 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.45822(16) 0.1601(3) 0.58731(10) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.49460(16) 0.1906(3) 0.64721(11) 0.0191(5) Uani 1 1 d . . . . .
C14 C 0.29432(15) -0.0154(3) 0.38747(10) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.25468(16) -0.0494(3) 0.32998(10) 0.0192(5) Uani 1 1 d . . . . .
H15 H 0.2792 0.0020 0.3000 0.023 Uiso 1 1 calc R . . . .
C16 C 0.17988(16) -0.1572(3) 0.31544(11) 0.0193(5) Uani 1 1 d . . . . .
C17 C 0.14469(16) -0.2393(3) 0.36266(11) 0.0190(5) Uani 1 1 d . . . . .
H17 H 0.0974 -0.3158 0.3547 0.023 Uiso 1 1 calc R . . . .
C18 C 0.18046(16) -0.2050(3) 0.41879(10) 0.0177(4) Uani 1 1 d . . . . .
H18 H 0.1555 -0.2572 0.4485 0.021 Uiso 1 1 calc R . . . .
C19 C 0.25468(15) -0.0921(3) 0.43391(10) 0.0153(4) Uani 1 1 d . . . . .
C20 C 0.28608(15) -0.0649(3) 0.49331(10) 0.0157(4) Uani 1 1 d . . . . .
H20 H 0.2562 -0.1199 0.5203 0.019 Uiso 1 1 calc R . . . .
C21 C 0.06210(17) -0.2924(3) 0.24279(11) 0.0246(5) Uani 1 1 d . . . . .
H21A H 0.0722 -0.3894 0.2660 0.029 Uiso 1 1 calc R . . . .
H21B H 0.0601 -0.3219 0.2022 0.029 Uiso 1 1 calc R . . . .
C22 C -0.03180(19) -0.2176(4) 0.25149(12) 0.0328(6) Uani 1 1 d . . . . .
H22A H -0.0823 -0.2857 0.2343 0.049 Uiso 1 1 calc GR . . . .
H22B H -0.0378 -0.1140 0.2333 0.049 Uiso 1 1 calc GR . . . .
H22C H -0.0344 -0.2062 0.2924 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.16313(18) -0.0690(4) 0.21355(11) 0.0275(6) Uani 1 1 d . . . . .
H23A H 0.1707 0.0386 0.2295 0.033 Uiso 1 1 calc R . . . .
H23B H 0.1109 -0.0674 0.1820 0.033 Uiso 1 1 calc R . . . .
C24 C 0.2523(2) -0.1172(4) 0.18980(12) 0.0302(6) Uani 1 1 d . . . . .
H24A H 0.2406 -0.2121 0.1665 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.3015 -0.1382 0.2216 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2714 -0.0316 0.1664 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.38379(16) 0.0573(3) 0.57245(10) 0.0159(4) Uani 1 1 d . . . . .
C26 C 0.33649(16) -0.0184(3) 0.61532(10) 0.0184(5) Uani 1 1 d . . . . .
O3 O 0.9501(3) 0.7920(5) 0.54755(12) 0.0767(11) Uani 1 1 d . . . . .
C27 C 0.9087(2) 0.7393(4) 0.59607(14) 0.0350(6) Uani 1 1 d . . . . .
H27A H 0.9000 0.6238 0.5946 0.042 Uiso 1 1 calc R . . . .
H27B H 0.8478 0.7897 0.5959 0.042 Uiso 1 1 calc R . . . .
C28 C 0.9751(2) 0.7863(4) 0.65112(14) 0.0380(7) Uani 1 1 d . . . . .
H28A H 0.9416 0.8410 0.6787 0.046 Uiso 1 1 calc R . . . .
H28B H 1.0070 0.6931 0.6697 0.046 Uiso 1 1 calc R . . . .
C29 C 1.0430(3) 0.8967(7) 0.6275(2) 0.0633(12) Uani 1 1 d . . . . .
H29A H 1.0236 1.0076 0.6305 0.076 Uiso 1 1 calc R . . . .
H29B H 1.1057 0.8842 0.6490 0.076 Uiso 1 1 calc R . . . .
C30 C 1.0417(4) 0.8521(7) 0.5676(2) 0.0807(17) Uani 1 1 d . . . . .
H30A H 1.0551 0.9446 0.5448 0.097 Uiso 1 1 calc R . . . .
H30B H 1.0887 0.7703 0.5642 0.097 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
Cu1 O1 1.9028(16) . ?
Cu1 O2 1.8934(16) . ?
Cu1 N1 1.9533(19) . ?
Cu1 N2 1.9489(19) . ?
O1 C1 1.307(3) . ?
O2 C14 1.303(3) . ?
N1 C20 1.323(3) . ?
N1 C25 1.390(3) . ?
N2 C7 1.321(3) . ?
N2 C12 1.378(3) . ?
N3 C26 1.148(3) . ?
N4 C13 1.150(4) . ?
N5 C16 1.351(3) . ?
N5 C21 1.471(3) . ?
N5 C23 1.489(4) . ?
N6 C3 1.362(3) . ?
N6 C8 1.479(4) . ?
N6 C10 1.461(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.442(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(3) . ?
C3 C4 1.439(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.434(3) . ?
C6 C7 1.396(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.497(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.520(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.436(3) . ?
C12 C25 1.374(3) . ?
C14 C15 1.403(3) . ?
C14 C19 1.440(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(3) . ?
C16 C17 1.444(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.426(3) . ?
C19 C20 1.406(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.520(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.430(3) . ?
O3 C27 1.418(4) . ?
O3 C30 1.420(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.531(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.438(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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 Cu1 N1 176.72(7) . . ?
O1 Cu1 N2 93.78(8) . . ?
O2 Cu1 O1 89.34(7) . . ?
O2 Cu1 N1 93.07(8) . . ?
O2 Cu1 N2 176.73(8) . . ?
N2 Cu1 N1 83.77(8) . . ?
C1 O1 Cu1 127.30(15) . . ?
C14 O2 Cu1 128.30(15) . . ?
C20 N1 Cu1 126.38(16) . . ?
C20 N1 C25 122.1(2) . . ?
C25 N1 Cu1 111.49(15) . . ?
C7 N2 Cu1 125.64(16) . . ?
C7 N2 C12 122.3(2) . . ?
C12 N2 Cu1 111.89(15) . . ?
C16 N5 C21 122.9(2) . . ?
C16 N5 C23 119.7(2) . . ?
C21 N5 C23 116.2(2) . . ?
C3 N6 C8 121.4(2) . . ?
C3 N6 C10 121.5(2) . . ?
C10 N6 C8 117.1(2) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C6 123.8(2) . . ?
C2 C1 C6 118.4(2) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 H2 118.6 . . ?
N6 C3 C2 122.2(2) . . ?
N6 C3 C4 119.9(2) . . ?
C2 C3 C4 117.9(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 117.5(2) . . ?
C7 C6 C1 124.7(2) . . ?
C7 C6 C5 117.8(2) . . ?
N2 C7 C6 124.5(2) . . ?
N2 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N6 C8 H8A 109.0 . . ?
N6 C8 H8B 109.0 . . ?
N6 C8 C9 112.9(3) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 H10A 108.7 . . ?
N6 C10 H10B 108.7 . . ?
N6 C10 C11 114.1(2) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 122.4(2) . . ?
C25 C12 N2 116.6(2) . . ?
C25 C12 C13 120.9(2) . . ?
N4 C13 C12 178.7(3) . . ?
O2 C14 C15 117.6(2) . . ?
O2 C14 C19 124.1(2) . . ?
C15 C14 C19 118.2(2) . . ?
C14 C15 H15 118.3 . . ?
C14 C15 C16 123.3(2) . . ?
C16 C15 H15 118.3 . . ?
N5 C16 C15 121.4(2) . . ?
N5 C16 C17 121.2(2) . . ?
C15 C16 C17 117.4(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C14 118.1(2) . . ?
C20 C19 C14 123.9(2) . . ?
C20 C19 C18 118.0(2) . . ?
N1 C20 C19 124.2(2) . . ?
N1 C20 H20 117.9 . . ?
C19 C20 H20 117.9 . . ?
N5 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
N5 C21 C22 111.7(2) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.2 . . ?
N5 C23 H23B 109.2 . . ?
N5 C23 C24 112.0(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 121.7(2) . . ?
C12 C25 N1 116.2(2) . . ?
C12 C25 C26 122.0(2) . . ?
N3 C26 C25 177.1(2) . . ?
C27 O3 C30 108.8(3) . . ?
O3 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
O3 C27 C28 107.6(3) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
C29 C28 C27 102.2(3) . . ?
C29 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 106.1(3) . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
O3 C30 C29 106.9(4) . . ?
O3 C30 H30A 110.3 . . ?
O3 C30 H30B 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?

_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.625
####################################################################### 
# 
# 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_20170405f
_database_code_depnum_ccdc_archive 'CCDC 1859970'
_audit_update_record             
;
2018-08-03 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.07 H2.34 N0.69 O0.14'
_chemical_formula_weight         39.08

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.3825(2)
_cell_length_b                   7.1727(2)
_cell_length_c                   21.5510(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.853(2)
_cell_angle_gamma                90.00
_cell_volume                     1450.18(6)
_cell_formula_units_Z            29
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3074
_cell_measurement_theta_min      5.0890
_cell_measurement_theta_max      73.0690

_exptl_crystal_description       bulk
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5520
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         73.30
_reflns_number_total             2830
_reflns_number_gt                2575
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.4461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2830
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57928(13) 1.05356(17) 1.15373(6) 0.0172(3) Uani 1 1 d . . .
C2 C 0.51066(13) 1.15001(17) 1.10724(6) 0.0168(3) Uani 1 1 d . . .
C3 C 0.53155(13) 1.34822(18) 1.10209(6) 0.0196(3) Uani 1 1 d . . .
C4 C 0.67025(13) 1.15291(18) 1.19697(6) 0.0195(3) Uani 1 1 d . . .
C5 C 0.35027(13) 1.14864(17) 1.02353(6) 0.0173(3) Uani 1 1 d . . .
H5 H 0.3706 1.2746 1.0186 0.021 Uiso 1 1 calc R . .
C6 C 0.24651(13) 1.06581(18) 0.98322(6) 0.0176(3) Uani 1 1 d . . .
C7 C 0.20690(13) 0.87496(18) 0.98583(6) 0.0185(3) Uani 1 1 d . . .
C8 C 0.10158(13) 0.80304(18) 0.94717(6) 0.0199(3) Uani 1 1 d . . .
H8 H 0.0799 0.6767 0.9491 0.024 Uiso 1 1 calc R . .
C9 C 0.02651(13) 0.91831(18) 0.90488(6) 0.0193(3) Uani 1 1 d . . .
C10 C 0.07017(14) 1.10800(18) 0.90070(6) 0.0210(3) Uani 1 1 d . . .
H10 H 0.0268 1.1859 0.8716 0.025 Uiso 1 1 calc R . .
C11 C 0.17476(13) 1.17680(18) 0.93884(6) 0.0200(3) Uani 1 1 d . . .
H11 H 0.1997 1.3018 0.9354 0.024 Uiso 1 1 calc R . .
C12 C -0.16308(13) 0.97808(19) 0.82693(6) 0.0217(3) Uani 1 1 d . . .
H12A H -0.1766 1.0974 0.8472 0.026 Uiso 1 1 calc R . .
H12B H -0.2567 0.9255 0.8187 0.026 Uiso 1 1 calc R . .
C13 C -0.09025(15) 1.0114(2) 0.76519(6) 0.0252(3) Uani 1 1 d . . .
H13A H 0.0061 1.0514 0.7727 0.038 Uiso 1 1 calc R . .
H13B H -0.1409 1.1060 0.7424 0.038 Uiso 1 1 calc R . .
H13C H -0.0901 0.8978 0.7416 0.038 Uiso 1 1 calc R . .
C14 C -0.13073(14) 0.65943(19) 0.87057(6) 0.0239(3) Uani 1 1 d . . .
H14A H -0.2326 0.6534 0.8626 0.029 Uiso 1 1 calc R . .
H14B H -0.1126 0.6086 0.9116 0.029 Uiso 1 1 calc R . .
C15 C -0.05548(16) 0.5400(2) 0.82333(7) 0.0317(3) Uani 1 1 d . . .
H15A H -0.0688 0.5930 0.7827 0.048 Uiso 1 1 calc R . .
H15B H -0.0943 0.4163 0.8239 0.048 Uiso 1 1 calc R . .
H15C H 0.0445 0.5351 0.8334 0.048 Uiso 1 1 calc R . .
N1 N 0.41816(11) 1.05645(15) 1.06702(5) 0.0170(2) Uani 1 1 d . . .
N2 N 0.56381(11) 0.86845(15) 1.16418(5) 0.0205(3) Uani 1 1 d . . .
H2A H 0.5078 0.8034 1.1408 0.025 Uiso 1 1 calc R . .
H2B H 0.6100 0.8160 1.1942 0.025 Uiso 1 1 calc R . .
N3 N 0.53945(13) 1.50666(16) 1.09576(6) 0.0278(3) Uani 1 1 d . . .
N4 N 0.74062(12) 1.22712(16) 1.23299(5) 0.0261(3) Uani 1 1 d . . .
N5 N -0.08588(12) 0.85439(15) 0.86976(5) 0.0213(3) Uani 1 1 d . . .
O1 O 0.27142(10) 0.75670(13) 1.02640(4) 0.0244(2) Uani 1 1 d . . .
H1 H 0.3275 0.8150 1.0485 0.037 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
C1 N2 1.3548(17) . ?
C1 C2 1.3704(17) . ?
C1 C4 1.4425(17) . ?
C2 N1 1.3901(15) . ?
C2 C3 1.4397(18) . ?
C3 N3 1.1471(18) . ?
C4 N4 1.1431(17) . ?
C5 N1 1.3052(16) . ?
C5 C6 1.4249(17) . ?
C5 H5 0.9300 . ?
C6 C11 1.4080(17) . ?
C6 C7 1.4198(18) . ?
C7 O1 1.3544(15) . ?
C7 C8 1.3829(17) . ?
C8 C9 1.4111(17) . ?
C8 H8 0.9300 . ?
C9 N5 1.3679(16) . ?
C9 C10 1.4242(19) . ?
C10 C11 1.3632(18) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N5 1.4643(16) . ?
C12 C13 1.5235(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N5 1.4605(17) . ?
C14 C15 1.513(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
O1 H1 0.8200 . ?

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
N2 C1 C2 124.47(11) . . ?
N2 C1 C4 116.14(11) . . ?
C2 C1 C4 119.34(11) . . ?
C1 C2 N1 119.63(11) . . ?
C1 C2 C3 119.47(11) . . ?
N1 C2 C3 120.87(11) . . ?
N3 C3 C2 175.28(14) . . ?
N4 C4 C1 177.36(14) . . ?
N1 C5 C6 123.25(12) . . ?
N1 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C11 C6 C7 116.70(11) . . ?
C11 C6 C5 119.59(12) . . ?
C7 C6 C5 123.69(11) . . ?
O1 C7 C8 117.63(11) . . ?
O1 C7 C6 120.98(11) . . ?
C8 C7 C6 121.39(11) . . ?
C7 C8 C9 121.06(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N5 C9 C8 122.29(12) . . ?
N5 C9 C10 120.35(11) . . ?
C8 C9 C10 117.34(11) . . ?
C11 C10 C9 120.85(12) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 122.52(12) . . ?
C10 C11 H11 118.7 . . ?
C6 C11 H11 118.7 . . ?
N5 C12 C13 114.93(11) . . ?
N5 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N5 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 113.36(11) . . ?
N5 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 N1 C2 119.78(11) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C9 N5 C14 122.29(11) . . ?
C9 N5 C12 121.05(11) . . ?
C14 N5 C12 116.60(10) . . ?
C7 O1 H1 109.5 . . ?

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
N2 C1 C2 N1 -0.10(19) . . . . ?
C4 C1 C2 N1 -177.30(11) . . . . ?
N2 C1 C2 C3 177.72(12) . . . . ?
C4 C1 C2 C3 0.52(18) . . . . ?
C1 C2 C3 N3 -157.8(17) . . . . ?
N1 C2 C3 N3 20.0(18) . . . . ?
N2 C1 C4 N4 -34(3) . . . . ?
C2 C1 C4 N4 144(3) . . . . ?
N1 C5 C6 C11 177.89(11) . . . . ?
N1 C5 C6 C7 -0.42(19) . . . . ?
C11 C6 C7 O1 179.04(11) . . . . ?
C5 C6 C7 O1 -2.60(19) . . . . ?
C11 C6 C7 C8 -0.86(18) . . . . ?
C5 C6 C7 C8 177.50(12) . . . . ?
O1 C7 C8 C9 178.17(11) . . . . ?
C6 C7 C8 C9 -1.92(19) . . . . ?
C7 C8 C9 N5 -174.50(12) . . . . ?
C7 C8 C9 C10 4.18(19) . . . . ?
N5 C9 C10 C11 174.92(12) . . . . ?
C8 C9 C10 C11 -3.78(19) . . . . ?
C9 C10 C11 C6 1.1(2) . . . . ?
C7 C6 C11 C10 1.27(19) . . . . ?
C5 C6 C11 C10 -177.16(12) . . . . ?
C6 C5 N1 C2 -175.56(11) . . . . ?
C1 C2 N1 C5 178.52(11) . . . . ?
C3 C2 N1 C5 0.73(17) . . . . ?
C8 C9 N5 C14 -3.95(19) . . . . ?
C10 C9 N5 C14 177.41(12) . . . . ?
C8 C9 N5 C12 179.09(12) . . . . ?
C10 C9 N5 C12 0.45(18) . . . . ?
C15 C14 N5 C9 -89.00(15) . . . . ?
C15 C14 N5 C12 88.08(14) . . . . ?
C13 C12 N5 C9 79.69(15) . . . . ?
C13 C12 N5 C14 -97.43(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        73.30
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.045
