# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ZnCl_H2O_L1
_database_code_depnum_ccdc_archive 'CCDC 1520476'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H25 Cl N8 O3 Zn), H2 O'
_chemical_formula_sum            'C44 H52 Cl2 N16 O7 Zn2'
_chemical_formula_weight         1118.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H22 Br2 Au1 Cl4'
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'
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'
Zn Zn 0.2839 1.4301 '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                   43.6763(10)
_cell_length_b                   14.1945(4)
_cell_length_c                   7.9006(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.268(3)
_cell_angle_gamma                90
_cell_volume                     4894.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10686
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7420
_cell_measurement_theta_min      2.7360
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00   53.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5946   19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   49.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5946   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   10.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5946  -77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   63.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6883  -99.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   89.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6883   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   63.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6883  -99.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   85.00   1.0000   81.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6883   77.0000  -90.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0016023000
_diffrn_orient_matrix_UB_12      0.0123697000
_diffrn_orient_matrix_UB_13      -0.0861610000
_diffrn_orient_matrix_UB_21      0.0096980000
_diffrn_orient_matrix_UB_22      -0.0394854000
_diffrn_orient_matrix_UB_23      -0.0107015000
_diffrn_orient_matrix_UB_31      -0.0129413000
_diffrn_orient_matrix_UB_32      -0.0280241000
_diffrn_orient_matrix_UB_33      -0.0231144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             5619
_reflns_odcompleteness_completeness 99.96
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1421P)²+19.4908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2561
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B,H7C} of C7, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, {H9A,H9B,H9C} of C9, {H8C,H8D,H8E} of C8
2. Restrained distances
 O4-H4_$1
 0.88 with sigma of 0.02
3.a Riding coordinates:
 O4(H4)
3.b Rotating group:
 O2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N7(H7), C3(H3A), C5(H5), C12(H12), C13(H13), C15(H15), C18(H18),
 C19(H19), C21(H21)
3.d X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N8(H8A,H8B)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8C,H8D,H8E), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.40277(2) 0.77166(4) 0.72339(8) 0.0484(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41278(3) 0.77026(9) 1.00399(18) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.47513(9) 1.0998(3) 0.9202(6) 0.0663(12) Uani 1 1 d . . . . .
O2 O 0.44414(11) 0.7881(4) 0.6271(8) 0.0850(16) Uani 1 1 d . . . A 2
H2A H 0.4585 0.7827 0.7059 0.127 Uiso 1 1 d GR . . A 2
H2B H 0.4457 0.8434 0.5812 0.127 Uiso 1 1 d GR . . A 2
O3 O 0.50193(17) 0.3741(4) 0.9977(10) 0.121(3) Uani 1 1 d . . . . .
O4 O 0.5000 0.7393(10) 0.7500 0.147(5) Uani 1 2 d DS T P . .
H4 H 0.5015 0.7041 0.6658 0.27(11) Uiso 1 1 d DR . . . .
N1 N 0.36970(8) 0.8437(3) 0.6038(5) 0.0427(9) Uani 1 1 d . . . . .
N2 N 0.41217(9) 0.9785(3) 0.7437(5) 0.0441(9) Uani 1 1 d . . . . .
N3 N 0.43067(10) 1.0509(3) 0.7990(6) 0.0516(11) Uani 1 1 d . . . . .
H3 H 0.4245 1.1095 0.7843 0.062 Uiso 1 1 calc R . . . .
N4 N 0.46602(11) 0.9436(3) 0.9071(7) 0.0675(15) Uani 1 1 d . . . . .
H4A H 0.4835 0.9297 0.9607 0.081 Uiso 1 1 calc R . . . .
H4B H 0.4534 0.8983 0.8736 0.081 Uiso 1 1 calc R . . . .
N5 N 0.38805(8) 0.6481(3) 0.6329(5) 0.0411(8) Uani 1 1 d . . . . .
N6 N 0.44074(12) 0.4715(4) 0.7605(7) 0.0695(14) Uani 1 1 d . . . . .
N7 N 0.46727(14) 0.4649(4) 0.8592(8) 0.0831(19) Uani 1 1 d . . . . .
H7 H 0.4765 0.5170 0.8938 0.100 Uiso 1 1 calc R . . . .
N8 N 0.4658(2) 0.3064(5) 0.8190(13) 0.127(4) Uani 1 1 d . . . . .
H8A H 0.4732 0.2490 0.8302 0.153 Uiso 1 1 calc R . . . .
H8B H 0.4494 0.3167 0.7528 0.153 Uiso 1 1 calc R . . . .
C1 C 0.31166(9) 0.6785(3) 0.3912(5) 0.0357(9) Uani 1 1 d . . . . .
C2 C 0.28699(11) 0.6457(4) 0.4788(6) 0.0432(10) Uani 1 1 d . . . . .
C3 C 0.25983(11) 0.6220(4) 0.3892(6) 0.0448(10) Uani 1 1 d . . . . .
H3A H 0.2428 0.6005 0.4494 0.054 Uiso 1 1 calc R . . . .
C4 C 0.25732(11) 0.6292(3) 0.2147(6) 0.0432(10) Uani 1 1 d . . . . .
C5 C 0.28197(11) 0.6629(4) 0.1311(6) 0.0440(10) Uani 1 1 d . . . . .
H5 H 0.2803 0.6700 0.0115 0.053 Uiso 1 1 calc R . . . .
C6 C 0.30941(10) 0.6872(3) 0.2159(5) 0.0390(9) Uani 1 1 d . . . . .
C7 C 0.28828(14) 0.6343(6) 0.6686(6) 0.0662(17) Uani 1 1 d . . . . .
H7A H 0.2952 0.5704 0.6979 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.2679 0.6448 0.7121 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.3027 0.6802 0.7194 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.22774(13) 0.6028(4) 0.1231(8) 0.0587(14) Uani 1 1 d . . . . .
H8C H 0.2179 0.5515 0.1839 0.088 Uiso 1 1 calc GR . . . .
H8D H 0.2319 0.5821 0.0080 0.088 Uiso 1 1 calc GR . . . .
H8E H 0.2141 0.6575 0.1177 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.33553(13) 0.7248(4) 0.1168(7) 0.0514(12) Uani 1 1 d . . . . .
H9A H 0.3372 0.7930 0.1339 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.3317 0.7114 -0.0038 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.3547 0.6943 0.1561 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.34063(9) 0.7056(3) 0.4882(5) 0.0362(9) Uani 1 1 d . . . . .
C11 C 0.34453(9) 0.8028(3) 0.5175(6) 0.0390(9) Uani 1 1 d . . . . .
C12 C 0.32454(10) 0.8766(4) 0.4624(6) 0.0455(11) Uani 1 1 d . . . . .
H12 H 0.3055 0.8692 0.4017 0.055 Uiso 1 1 calc R . . . .
C13 C 0.33762(11) 0.9605(4) 0.5123(7) 0.0469(11) Uani 1 1 d . . . . .
H13 H 0.3295 1.0218 0.4920 0.056 Uiso 1 1 calc R . . . .
C14 C 0.36547(10) 0.9379(3) 0.5999(6) 0.0427(10) Uani 1 1 d . . . . .
C15 C 0.38675(11) 1.0050(4) 0.6715(7) 0.0469(11) Uani 1 1 d . . . . .
H15 H 0.3820 1.0702 0.6654 0.056 Uiso 1 1 calc R . . . .
C16 C 0.45865(11) 1.0331(4) 0.8769(7) 0.0482(11) Uani 1 1 d . . . . .
C17 C 0.36079(10) 0.6348(3) 0.5370(6) 0.0393(9) Uani 1 1 d . . . . .
C18 C 0.35786(11) 0.5370(3) 0.4985(6) 0.0433(10) Uani 1 1 d . . . . .
H18 H 0.3415 0.5083 0.4344 0.052 Uiso 1 1 calc R . . . .
C19 C 0.38256(12) 0.4926(4) 0.5699(6) 0.0474(11) Uani 1 1 d . . . . .
H19 H 0.3869 0.4271 0.5659 0.057 Uiso 1 1 calc R . . . .
C20 C 0.40079(10) 0.5636(4) 0.6523(6) 0.0437(10) Uani 1 1 d . . . . .
C21 C 0.42936(12) 0.5494(4) 0.7480(7) 0.0516(12) Uani 1 1 d . . . . .
H21 H 0.4393 0.6015 0.8017 0.062 Uiso 1 1 calc R . . . .
C22 C 0.47975(17) 0.3803(5) 0.9051(13) 0.094(3) 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
Zn1 Cl1 2.2426(15) . ?
Zn1 O2 2.002(5) . ?
Zn1 N1 1.979(4) . ?
Zn1 N5 1.990(4) . ?
O1 C16 1.229(6) . ?
O2 H2A 0.8684 . ?
O2 H2B 0.8685 . ?
O3 C22 1.194(9) . ?
O4 H4 0.8362 . ?
N1 C11 1.397(5) . ?
N1 C14 1.350(6) . ?
N2 N3 1.369(6) . ?
N2 C15 1.284(6) . ?
N3 H3 0.8800 . ?
N3 C16 1.370(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C16 1.330(7) . ?
N5 C17 1.399(5) . ?
N5 C20 1.328(6) . ?
N6 N7 1.374(7) . ?
N6 C21 1.214(8) . ?
N7 H7 0.8800 . ?
N7 C22 1.363(8) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C22 1.379(10) . ?
C1 C2 1.384(6) . ?
C1 C6 1.390(6) . ?
C1 C10 1.503(5) . ?
C2 C3 1.398(6) . ?
C2 C7 1.507(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.382(7) . ?
C4 C5 1.372(7) . ?
C4 C8 1.503(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(6) . ?
C6 C9 1.506(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.408(6) . ?
C10 C17 1.381(6) . ?
C11 C12 1.421(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.413(6) . ?
C14 C15 1.431(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.426(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.426(7) . ?
C20 C21 1.448(6) . ?
C21 H21 0.9500 . ?

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 Zn1 Cl1 103.49(18) . . ?
N1 Zn1 Cl1 125.92(13) . . ?
N1 Zn1 O2 114.3(2) . . ?
N1 Zn1 N5 93.70(16) . . ?
N5 Zn1 Cl1 113.25(12) . . ?
N5 Zn1 O2 104.4(2) . . ?
Zn1 O2 H2A 110.6 . . ?
Zn1 O2 H2B 110.5 . . ?
H2A O2 H2B 108.3 . . ?
C11 N1 Zn1 124.3(3) . . ?
C14 N1 Zn1 128.3(3) . . ?
C14 N1 C11 107.2(4) . . ?
C15 N2 N3 114.2(4) . . ?
N2 N3 H3 119.7 . . ?
N2 N3 C16 120.7(4) . . ?
C16 N3 H3 119.7 . . ?
H4A N4 H4B 120.0 . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
C17 N5 Zn1 124.7(3) . . ?
C20 N5 Zn1 128.8(3) . . ?
C20 N5 C17 106.5(4) . . ?
C21 N6 N7 116.2(6) . . ?
N6 N7 H7 119.0 . . ?
C22 N7 N6 122.1(6) . . ?
C22 N7 H7 119.0 . . ?
H8A N8 H8B 120.0 . . ?
C22 N8 H8A 120.0 . . ?
C22 N8 H8B 120.0 . . ?
C2 C1 C6 120.2(4) . . ?
C2 C1 C10 119.2(4) . . ?
C6 C1 C10 120.7(4) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 C7 122.3(4) . . ?
C3 C2 C7 118.4(4) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C8 119.6(5) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C8 122.1(5) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C9 121.6(4) . . ?
C5 C6 C9 119.5(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8C 109.5 . . ?
C4 C8 H8D 109.5 . . ?
C4 C8 H8E 109.5 . . ?
H8C C8 H8D 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 115.4(4) . . ?
C17 C10 C1 118.0(4) . . ?
C17 C10 C11 126.5(4) . . ?
N1 C11 C10 125.1(4) . . ?
N1 C11 C12 107.8(4) . . ?
C10 C11 C12 127.1(4) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 126.7 . . ?
C12 C13 C14 106.5(4) . . ?
C14 C13 H13 126.7 . . ?
N1 C14 C13 110.5(4) . . ?
N1 C14 C15 124.3(4) . . ?
C13 C14 C15 125.1(4) . . ?
N2 C15 C14 121.1(4) . . ?
N2 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O1 C16 N3 119.1(5) . . ?
O1 C16 N4 123.4(5) . . ?
N4 C16 N3 117.5(4) . . ?
N5 C17 C18 108.3(4) . . ?
C10 C17 N5 124.9(4) . . ?
C10 C17 C18 126.7(4) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 C17 107.5(4) . . ?
C19 C18 H18 126.2 . . ?
C18 C19 H19 126.8 . . ?
C18 C19 C20 106.4(4) . . ?
C20 C19 H19 126.8 . . ?
N5 C20 C19 111.2(4) . . ?
N5 C20 C21 122.4(5) . . ?
C19 C20 C21 126.4(5) . . ?
N6 C21 C20 120.8(5) . . ?
N6 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
O3 C22 N7 122.3(7) . . ?
O3 C22 N8 125.4(7) . . ?
N7 C22 N8 112.0(6) . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14 18 5 0.0689 -14.0096 18.0138 4.9980 -0.2303 -0.9006 -0.4390
14 -18 -5 0.0762 14.0096 -18.0138 -4.9980 0.2303 0.9006 0.4390
-61 1 1 0.0836 -61.0023 1.0034 1.0013 -0.1716 -0.6419 0.7382
62 0 -1 0.0490 62.0021 -0.0027 -1.0013 0.1856 0.6121 -0.7792
31 -4 -10 0.0509 31.0138 -4.0041 -9.9954 0.8614 0.5658 -0.0581
-31 4 10 0.0637 -31.0138 4.0041 9.9954 -0.8614 -0.5658 0.0581
-29 -15 6 0.0685 -29.0054 -15.0099 5.9971 -0.7489 0.2472 0.6574
45 5 7 0.0858 44.9909 5.0016 6.9948 -0.4687 0.1640 -0.8841
13 16 -6 0.0793 13.0050 16.0113 -5.9966 0.7356 -0.4419 -0.4784
-25 -17 -3 0.0777 -24.9936 -17.0114 -2.9980 0.0078 0.4614 0.8695
-40 -15 1 0.0572 -39.9993 -15.0093 1.0003 -0.3359 0.1940 0.9151

_olex2_submission_special_instructions 'No special instructions were received'
