# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1824627'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 Cu2 N8 O10'
_chemical_formula_sum            'C40 H52 Cu2 N8 O10'
_chemical_formula_weight         931.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.6917(8)
_cell_length_b                   21.9618(18)
_cell_length_c                   19.2926(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.630(5)
_cell_angle_gamma                90
_cell_volume                     4943.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0708 before and 0.0453 after correction. The Ratio of minimum to maximum transmission is 0.8647. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3362
_reflns_number_total             4317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.587
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.056
_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)+(0.0794P)²+2.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Restrained distances
 H6-O6
 0.84 with sigma of 0.02
3. Others
 Fixed Uiso: H6(0.123)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C6(H6A), C7(H7), C15(H15), C16(H16), C17(H17), C18(H18)
4.c Fitted hexagon refined as free rotating group:
 C15(C16,N3,C17,C18,C14)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.26223(2) 0.250000 0.03193(17) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.57093(2) 0.250000 0.03688(18) Uani 1 2 d S T P . .
O1 O 0.1821(2) 0.60118(13) 0.18646(13) 0.0611(7) Uani 1 1 d . . . . .
O2 O 0.3624(2) 0.57006(10) 0.18810(12) 0.0477(6) Uani 1 1 d . . . . .
O3 O 0.66472(18) 0.26561(9) 0.26738(12) 0.0401(5) Uani 1 1 d . . . . .
O4 O 0.7977(2) 0.24633(12) 0.35089(14) 0.0564(7) Uani 1 1 d . . . . .
O5 O 0.500000 0.15993(15) 0.250000 0.0584(11) Uani 1 2 d S T P . .
H5 H 0.545(4) 0.1416(18) 0.236(2) 0.070 Uiso 1 1 d R . . . .
O6 O 0.500000 0.67397(18) 0.250000 0.129(3) Uani 1 2 d DS T P . .
H6 H 0.459(4) 0.696(2) 0.225(3) 0.123 Uiso 1 1 d D . . . .
N1 N 0.2108(3) 0.5818(2) 0.5652(2) 0.0780(11) Uani 1 1 d . . . . .
N2 N 0.3849(2) 0.55768(10) 0.32416(13) 0.0348(6) Uani 1 1 d . . . . .
N4 N 0.4986(2) 0.27720(10) 0.35475(12) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.2727(3) 0.58725(14) 0.21759(18) 0.0450(8) Uani 1 1 d . . . . .
C2 C 0.2831(3) 0.59231(14) 0.29624(17) 0.0457(8) Uani 1 1 d . . . . .
H2A H 0.290771 0.635624 0.309967 0.055 Uiso 1 1 calc R . . . .
H2B H 0.213129 0.575849 0.315769 0.055 Uiso 1 1 calc R . . . .
C3 C 0.4295(3) 0.58219(14) 0.39335(19) 0.0468(9) Uani 1 1 d . . . . .
H3A H 0.452549 0.625086 0.386813 0.056 Uiso 1 1 calc R . . . .
H3B H 0.499592 0.559150 0.408275 0.056 Uiso 1 1 calc R . . . .
C4 C 0.2911(3) 0.63227(17) 0.46961(19) 0.0560(10) Uani 1 1 d . . . . .
H4 H 0.298040 0.668696 0.443645 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2229(4) 0.6309(2) 0.5254(2) 0.0709(12) Uani 1 1 d . . . . .
H5A H 0.182360 0.666848 0.536049 0.085 Uiso 1 1 calc R . . . .
C6 C 0.2677(4) 0.5311(2) 0.5475(2) 0.0773(13) Uani 1 1 d . . . . .
H6A H 0.259818 0.495314 0.574378 0.093 Uiso 1 1 calc R . . . .
C7 C 0.3365(4) 0.52909(18) 0.4921(2) 0.0625(11) Uani 1 1 d . . . . .
H7 H 0.375236 0.492470 0.481782 0.075 Uiso 1 1 calc R . . . .
C8 C 0.3494(3) 0.58016(15) 0.45162(18) 0.0463(8) Uani 1 1 d . . . . .
C9 C 0.3550(3) 0.49215(13) 0.32623(16) 0.0366(7) Uani 1 1 d . . . . .
H9A H 0.320630 0.480046 0.280066 0.044 Uiso 1 1 calc R . . . .
H9B H 0.296044 0.486298 0.360273 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4545(3) 0.45054(13) 0.34524(17) 0.0378(7) Uani 1 1 d . . . . .
H10A H 0.481819 0.457927 0.394145 0.045 Uiso 1 1 calc R . . . .
H10B H 0.518268 0.460017 0.315568 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4218(3) 0.38380(13) 0.33627(17) 0.0376(7) Uani 1 1 d . . . . .
H11A H 0.349840 0.375748 0.359082 0.045 Uiso 1 1 calc R . . . .
H11B H 0.408639 0.374309 0.286236 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5161(3) 0.34381(12) 0.36788(16) 0.0353(7) Uani 1 1 d . . . . .
H12A H 0.589480 0.356233 0.349167 0.042 Uiso 1 1 calc R . . . .
H12B H 0.522781 0.350775 0.418672 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3943(3) 0.25347(15) 0.38642(17) 0.0420(8) Uani 1 1 d . . . . .
H13A H 0.386048 0.209658 0.375086 0.050 Uiso 1 1 calc R . . . .
H13B H 0.326287 0.274760 0.365024 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3457(3) 0.31188(12) 0.49325(17) 0.0877(17) Uani 1 1 d . . . . .
H15 H 0.309879 0.341855 0.463765 0.105 Uiso 1 1 calc R . . . .
C16 C 0.3484(3) 0.31892(17) 0.56494(19) 0.129(3) Uani 1 1 d G . . . .
H16 H 0.314366 0.353697 0.584445 0.155 Uiso 1 1 calc R . . . .
N3 N 0.4009(3) 0.2751(2) 0.60808(11) 0.145(3) Uani 1 1 d G . . . .
C17 C 0.4507(3) 0.2242(2) 0.57953(16) 0.133(3) Uani 1 1 d G . . . .
H17 H 0.486556 0.194200 0.609018 0.160 Uiso 1 1 calc R . . . .
C18 C 0.4480(3) 0.21714(14) 0.50785(18) 0.0939(17) Uani 1 1 d G . . . .
H18 H 0.482069 0.182357 0.488338 0.113 Uiso 1 1 calc R . . . .
C14 C 0.3956(2) 0.26099(13) 0.46471(11) 0.0623(11) Uani 1 1 d G . . . .
C19 C 0.6037(3) 0.24469(13) 0.38072(17) 0.0376(7) Uani 1 1 d . . . . .
H19A H 0.586757 0.200802 0.385774 0.045 Uiso 1 1 calc R . . . .
H19B H 0.629990 0.260800 0.426930 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6977(3) 0.25304(13) 0.33025(18) 0.0384(8) Uani 1 1 d . . . . .


_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 O3 1.935(2) . ?
Cu1 O3 1.935(2) 2_655 ?
Cu1 O5 2.247(3) . ?
Cu1 N4 2.049(2) . ?
Cu1 N4 2.048(2) 2_655 ?
Cu2 O2 1.942(2) . ?
Cu2 O2 1.942(2) 2_655 ?
Cu2 O6 2.263(4) . ?
Cu2 N2 2.046(2) 2_655 ?
Cu2 N2 2.046(2) . ?
O1 C1 1.223(4) . ?
O2 C1 1.282(4) . ?
O3 C20 1.279(4) . ?
O4 C20 1.220(4) . ?
O5 H5 0.72(4) . ?
O5 H5 0.72(4) 2_655 ?
O6 H6 0.823(19) 2_655 ?
O6 H6 0.823(19) . ?
N1 C5 1.337(6) . ?
N1 C6 1.352(6) . ?
N2 C2 1.485(4) . ?
N2 C3 1.502(4) . ?
N2 C9 1.482(4) . ?
N4 C12 1.496(3) . ?
N4 C13 1.492(4) . ?
N4 C19 1.480(4) . ?
C1 C2 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C8 1.509(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C4 C8 1.388(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.508(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 H16 0.9500 . ?
C16 N3 1.3900 . ?
N3 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C14 1.3900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(5) . ?

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 Cu1 O3 175.60(12) . 2_655 ?
O3 Cu1 O5 92.20(6) . . ?
O3 Cu1 O5 92.20(6) 2_655 . ?
O3 Cu1 N4 83.85(10) . . ?
O3 Cu1 N4 83.85(10) 2_655 2_655 ?
O3 Cu1 N4 95.44(10) 2_655 . ?
O3 Cu1 N4 95.44(10) . 2_655 ?
N4 Cu1 O5 99.24(6) 2_655 . ?
N4 Cu1 O5 99.24(6) . . ?
N4 Cu1 N4 161.52(13) 2_655 . ?
O2 Cu2 O2 178.88(13) 2_655 . ?
O2 Cu2 O6 90.56(7) 2_655 . ?
O2 Cu2 O6 90.56(7) . . ?
O2 Cu2 N2 97.14(10) 2_655 . ?
O2 Cu2 N2 82.70(10) 2_655 2_655 ?
O2 Cu2 N2 97.14(10) . 2_655 ?
O2 Cu2 N2 82.70(10) . . ?
N2 Cu2 O6 98.17(7) 2_655 . ?
N2 Cu2 O6 98.17(7) . . ?
N2 Cu2 N2 163.65(13) 2_655 . ?
C1 O2 Cu2 113.2(2) . . ?
C20 O3 Cu1 113.11(19) . . ?
Cu1 O5 H5 124(3) . . ?
Cu1 O5 H5 124(3) . 2_655 ?
H5 O5 H5 112(7) . 2_655 ?
Cu2 O6 H6 127(4) . . ?
Cu2 O6 H6 127(4) . 2_655 ?
H6 O6 H6 107(8) . 2_655 ?
C5 N1 C6 116.6(4) . . ?
C2 N2 Cu2 102.79(18) . . ?
C2 N2 C3 111.4(2) . . ?
C3 N2 Cu2 111.3(2) . . ?
C9 N2 Cu2 108.89(18) . . ?
C9 N2 C2 108.8(2) . . ?
C9 N2 C3 113.2(2) . . ?
C12 N4 Cu1 108.33(17) . . ?
C13 N4 Cu1 113.93(19) . . ?
C13 N4 C12 112.3(2) . . ?
C19 N4 Cu1 101.43(17) . . ?
C19 N4 C12 108.2(2) . . ?
C19 N4 C13 112.0(2) . . ?
O1 C1 O2 124.3(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 C2 116.7(3) . . ?
N2 C2 C1 109.7(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 108.0 . . ?
N2 C3 H3B 108.0 . . ?
N2 C3 C8 117.0(3) . . ?
H3A C3 H3B 107.3 . . ?
C8 C3 H3A 108.0 . . ?
C8 C3 H3B 108.0 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C8 119.6(4) . . ?
C8 C4 H4 120.2 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N1 C6 H6A 118.5 . . ?
N1 C6 C7 122.9(4) . . ?
C7 C6 H6A 118.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C4 C8 C3 120.0(3) . . ?
C7 C8 C3 122.7(3) . . ?
C7 C8 C4 117.1(3) . . ?
N2 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
N2 C9 C10 114.5(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.8(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 110.1(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N4 C12 C11 114.4(2) . . ?
N4 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N4 C13 H13A 108.7 . . ?
N4 C13 H13B 108.7 . . ?
N4 C13 C14 114.4(3) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 N3 120.0 . . ?
N3 C16 H16 120.0 . . ?
C17 N3 C16 120.0 . . ?
N3 C17 H17 120.0 . . ?
N3 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C14 120.0 . . ?
C14 C18 H18 120.0 . . ?
C15 C14 C13 120.2(2) . . ?
C18 C14 C13 119.7(2) . . ?
C18 C14 C15 120.0 . . ?
N4 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
N4 C19 C20 110.0(2) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
O3 C20 C19 116.5(3) . . ?
O4 C20 O3 124.1(3) . . ?
O4 C20 C19 119.5(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.096 612.0 172.2 ?
2 0.500 0.000 -0.299 612.0 172.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
