# 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_p_sq_d
_database_code_depnum_ccdc_archive 'CCDC 2011238'
loop_
_audit_author_name
_audit_author_address
'bao li'
;huazhong university of science and technology
China
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C40 H26 Cl2 Fe N8)'
_chemical_formula_sum            'C15 H15 Cl0.50 Fe0.50 N1.50'
_chemical_formula_weight         261.93
_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'
Fe Fe -1.1336 3.1974 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.2814(5)
_cell_length_b                   13.9589(5)
_cell_length_c                   16.7879(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.534(2)
_cell_angle_gamma                90
_cell_volume                     3317.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.62
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            3358
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        50.706
_diffrn_reflns_theta_max         50.706
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2613
_reflns_number_total             3358
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    ?
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1282
_refine_ls_restrained_S_all      1.664
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3549
_refine_ls_wR_factor_ref         0.3721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C1 = C2-C3 = C4-C5
 1.4 with sigma of 0.01
 N1-C1A = C2A-C3 = C4A-C5A
 1.4 with sigma of 0.01
 N2-C18 = C19-C15 = C16-C17
 1.4 with sigma of 0.01
 N2-C17A = C16A-C15 = C19A-C18A
 1.4 with sigma of 0.01
3. Restrained planarity
 N1, C1A, C2A, C3, C4A, C5A
 with sigma of 0.1
 N2, C17A, C16A, C15, C19A, C18A
 with sigma of 0.1
 N2, C17, C16, C15, C19, C18
 with sigma of 0.1
 N1, C5, C4, C3, C2, C1
 with sigma of 0.1
4. Rigid bond restraints
 C2A, C16, C5A, C18, C19A, C4A, C16A, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C2A \\sim C16 \\sim C5A \\sim C18 \\sim C19A \\sim C4A \\sim C16A \\sim C1A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N3) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=1-FVAR(2)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C9(H9), C8(H8), C10(H10), C14(H14), C1(H1), C2(H2), C4(H4), C5(H5),
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C16(H16), C17(H17), C18(H18), C19(H19),
  C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.5000 1.26236(10) 0.7500 0.0268(8) Uani 1 2 d S T P A .
Cl02 Cl 0.52500(14) 1.26208(12) 0.89634(12) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.3874(4) 1.1502(4) 0.7501(4) 0.0342(18) Uani 1 1 d D . . . .
N5 N 0.0000 0.6148(6) 0.7500 0.032(2) Uani 1 2 d S TU P . .
N4 N 0.0000 0.9106(5) 0.7500 0.049(3) Uani 1 2 d S T P . .
N2 N 0.3884(4) 0.3729(4) 0.7518(4) 0.0305(17) Uani 1 1 d D . . . .
N3 N 0.1436(4) 0.7617(3) 0.7500(4) 0.0314(18) Uani 1 1 d . U . . .
H3 H 0.0820 0.7609 0.7500 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2442(5) 0.5128(5) 0.7515(5) 0.036(2) Uani 1 1 d D . . . .
C3 C 0.2441(5) 1.0110(5) 0.7511(6) 0.053(3) Uani 1 1 d D . . . .
C6 C 0.1733(5) 0.9361(5) 0.7503(4) 0.034(2) Uani 1 1 d . U . . .
C11 C 0.2001(5) 0.6847(5) 0.7505(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.0786(5) 0.9683(5) 0.7491(4) 0.0296(19) Uani 1 1 d . U . . .
C13 C 0.0767(5) 0.5561(5) 0.7526(4) 0.035(2) Uani 1 1 d . U . . .
C20 C 0.2004(4) 0.8440(5) 0.7496(4) 0.0260(19) Uani 1 1 d . . . . .
C12 C 0.1681(5) 0.5861(5) 0.7487(4) 0.0299(19) Uani 1 1 d . U . . .
C9 C 0.2950(6) 0.8121(6) 0.7532(6) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.3496 0.8515 0.7557 0.063 Uiso 1 1 calc R . . . .
C8 C 0.0505(5) 1.0677(6) 0.7528(5) 0.048(2) Uani 1 1 d . U . . .
H8 H 0.0909 1.1220 0.7578 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2933(6) 0.7143(6) 0.7525(6) 0.054(3) Uani 1 1 d . U . . .
H10 H 0.3467 0.6735 0.7531 0.064 Uiso 1 1 calc R . . . .
C14 C 0.0435(6) 0.4584(7) 0.7496(6) 0.064(3) Uani 1 1 d . U . . .
H14 H 0.0818 0.4031 0.7473 0.077 Uiso 1 1 calc R . . . .
C1 C 0.3319(7) 1.1440(8) 0.8114(6) 0.058(3) Uani 0.855(11) 1 d D . . A 1
H1 H 0.3434 1.1877 0.8550 0.070 Uiso 0.855(11) 1 calc R . . A 1
C2 C 0.2637(7) 1.0804(7) 0.8125(6) 0.061(4) Uani 0.855(11) 1 d D . . A 1
H2 H 0.2268 1.0812 0.8556 0.073 Uiso 0.855(11) 1 calc R . . A 1
C4 C 0.3001(7) 1.0188(7) 0.6867(7) 0.056(3) Uani 0.855(11) 1 d D . . A 1
H4 H 0.2898 0.9780 0.6411 0.067 Uiso 0.855(11) 1 calc R . . A 1
C5 C 0.3705(7) 1.0888(7) 0.6937(7) 0.071(4) Uani 0.855(11) 1 d D . . A 1
H5 H 0.4098 1.0910 0.6522 0.085 Uiso 0.855(11) 1 calc R . . A 1
C1A C 0.392(3) 1.085(2) 0.8139(16) 0.028(12) Uani 0.145(11) 1 d D U . A 2
H1A H 0.4435 1.0875 0.8562 0.033 Uiso 0.145(11) 1 calc R . . A 2
C2A C 0.318(2) 1.012(3) 0.8152(17) 0.023(11) Uani 0.145(11) 1 d D U . A 2
H2A H 0.3194 0.9672 0.8580 0.028 Uiso 0.145(11) 1 calc R . . A 2
C4A C 0.245(2) 1.080(2) 0.688(2) 0.002(9) Uani 0.145(11) 1 d D U . A 2
H4A H 0.1954 1.0753 0.6438 0.002 Uiso 0.145(11) 1 calc R . . A 2
C5A C 0.311(2) 1.153(2) 0.685(2) 0.003(9) Uani 0.145(11) 1 d D U . A 2
H5A H 0.3067 1.1996 0.6432 0.003 Uiso 0.145(11) 1 calc R . . A 2
C16 C 0.3016(9) 0.5101(9) 0.6893(12) 0.090(6) Uani 0.657(12) 1 d D U . B 1
H16 H 0.2938 0.5562 0.6473 0.108 Uiso 0.657(12) 1 calc R . . B 1
C17 C 0.3696(8) 0.4391(10) 0.6904(12) 0.089(6) Uani 0.657(12) 1 d D . . B 1
H17 H 0.4054 0.4358 0.6466 0.106 Uiso 0.657(12) 1 calc R . . B 1
C18 C 0.3326(10) 0.3798(13) 0.8124(8) 0.075(5) Uani 0.657(12) 1 d D U . B 1
H18 H 0.3439 0.3359 0.8559 0.090 Uiso 0.657(12) 1 calc R . . B 1
C19 C 0.2596(12) 0.4476(10) 0.8146(8) 0.080(6) Uani 0.657(12) 1 d D . . B 1
H19 H 0.2224 0.4487 0.8575 0.096 Uiso 0.657(12) 1 calc R . . B 1
C16A C 0.2452(19) 0.4423(13) 0.6928(12) 0.058(8) Uani 0.343(12) 1 d D U . B 2
H16A H 0.1943 0.4409 0.6503 0.069 Uiso 0.343(12) 1 calc R . . B 2
C17A C 0.3111(11) 0.3784(16) 0.6923(10) 0.042(7) Uani 0.343(12) 1 d D U . B 2
H17A H 0.3063 0.3334 0.6495 0.050 Uiso 0.343(12) 1 calc R . . B 2
C18A C 0.3921(14) 0.4401(14) 0.8103(12) 0.029(6) Uani 0.343(12) 1 d D U . B 2
H18A H 0.4447 0.4416 0.8513 0.035 Uiso 0.343(12) 1 calc R . . B 2
C19A C 0.3192(15) 0.5076(15) 0.8114(13) 0.040(6) Uani 0.343(12) 1 d D U . B 2
H19A H 0.3221 0.5512 0.8551 0.048 Uiso 0.343(12) 1 calc R . . B 2


_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
Fe01 Cl02 2.436(2) . ?
Fe01 Cl02 2.436(2) 2_656 ?
Fe01 N1 2.245(6) . ?
Fe01 N1 2.245(6) 2_656 ?
Fe01 N2 2.221(6) 2_666 ?
Fe01 N2 2.221(6) 1_565 ?
N1 C1 1.382(8) . ?
N1 C5 1.276(12) . ?
N1 C1A 1.401(10) . ?
N1 C5A 1.44(4) . ?
N5 C13 1.364(9) . ?
N5 C13 1.364(9) 2_556 ?
N4 C7 1.383(8) 2_556 ?
N4 C7 1.383(8) . ?
N2 Fe01 2.221(6) 1_545 ?
N2 C17 1.38(2) . ?
N2 C18 1.376(9) . ?
N2 C17A 1.391(10) . ?
N2 C18A 1.35(2) . ?
N3 H3 0.8800 . ?
N3 C11 1.343(9) . ?
N3 C20 1.407(8) . ?
C15 C12 1.489(10) . ?
C15 C16 1.411(19) . ?
C15 C19 1.391(9) . ?
C15 C16A 1.395(10) . ?
C15 C19A 1.37(2) . ?
C3 C6 1.454(11) . ?
C3 C2 1.415(8) . ?
C3 C4 1.430(13) . ?
C3 C2A 1.402(10) . ?
C3 C4A 1.43(3) . ?
C6 C7 1.424(10) . ?
C6 C20 1.343(10) . ?
C11 C12 1.449(10) . ?
C11 C10 1.391(11) . ?
C7 C8 1.448(10) . ?
C13 C12 1.381(10) . ?
C13 C14 1.442(11) . ?
C20 C9 1.416(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(13) . ?
C8 C8 1.432(15) 2_556 ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C14 C14 1.244(16) 2_556 ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.319(14) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.397(9) . ?
C5 H5 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.48(6) . ?
C2A H2A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.399(10) . ?
C5A H5A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.41(2) . ?
C19 H19 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.30(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.406(10) . ?
C19A H19A 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
Cl02 Fe01 Cl02 179.82(9) 2_656 . ?
N1 Fe01 Cl02 89.40(18) . 2_656 ?
N1 Fe01 Cl02 90.48(18) . . ?
N1 Fe01 Cl02 89.40(18) 2_656 . ?
N1 Fe01 Cl02 90.47(17) 2_656 2_656 ?
N1 Fe01 N1 91.5(3) 2_656 . ?
N2 Fe01 Cl02 90.24(17) 1_565 2_656 ?
N2 Fe01 Cl02 89.89(17) 1_565 . ?
N2 Fe01 Cl02 89.89(17) 2_666 2_656 ?
N2 Fe01 Cl02 90.24(17) 2_666 . ?
N2 Fe01 N1 88.3(2) 1_565 . ?
N2 Fe01 N1 88.3(2) 2_666 2_656 ?
N2 Fe01 N1 179.2(2) 1_565 2_656 ?
N2 Fe01 N1 179.2(2) 2_666 . ?
N2 Fe01 N2 92.0(3) 2_666 1_565 ?
C1 N1 Fe01 121.7(6) . . ?
C5 N1 Fe01 122.2(6) . . ?
C5 N1 C1 116.1(8) . . ?
C1A N1 Fe01 119(2) . . ?
C1A N1 C5A 124(2) . . ?
C5A N1 Fe01 116.8(11) . . ?
C13 N5 C13 106.1(8) 2_556 . ?
C7 N4 C7 108.7(7) 2_556 . ?
C17 N2 Fe01 121.6(7) . 1_545 ?
C18 N2 Fe01 123.0(7) . 1_545 ?
C18 N2 C17 115.4(10) . . ?
C17A N2 Fe01 122.2(10) . 1_545 ?
C18A N2 Fe01 122.1(8) . 1_545 ?
C18A N2 C17A 115.8(13) . . ?
C11 N3 H3 126.1 . . ?
C11 N3 C20 107.9(6) . . ?
C20 N3 H3 126.1 . . ?
C16 C15 C12 119.2(8) . . ?
C19 C15 C12 121.0(9) . . ?
C19 C15 C16 119.8(10) . . ?
C16A C15 C12 122.6(13) . . ?
C19A C15 C12 123.8(10) . . ?
C19A C15 C16A 113.7(15) . . ?
C2 C3 C6 124.7(8) . . ?
C2 C3 C4 114.9(7) . . ?
C4 C3 C6 120.3(8) . . ?
C2A C3 C6 118(2) . . ?
C2A C3 C4A 119(2) . . ?
C4A C3 C6 123.1(14) . . ?
C7 C6 C3 115.6(6) . . ?
C20 C6 C3 119.2(6) . . ?
C20 C6 C7 125.2(6) . . ?
N3 C11 C12 124.9(6) . . ?
N3 C11 C10 109.6(6) . . ?
C10 C11 C12 125.5(7) . . ?
N4 C7 C6 125.9(6) . . ?
N4 C7 C8 109.1(6) . . ?
C6 C7 C8 124.8(6) . . ?
N5 C13 C12 125.2(6) . . ?
N5 C13 C14 107.9(7) . . ?
C12 C13 C14 126.4(7) . . ?
N3 C20 C9 106.9(6) . . ?
C6 C20 N3 127.9(6) . . ?
C6 C20 C9 125.1(6) . . ?
C11 C12 C15 115.2(6) . . ?
C13 C12 C15 118.7(6) . . ?
C13 C12 C11 125.8(6) . . ?
C20 C9 H9 126.3 . . ?
C10 C9 C20 107.3(6) . . ?
C10 C9 H9 126.3 . . ?
C7 C8 H8 126.9 . . ?
C8 C8 C7 106.2(4) 2_556 . ?
C8 C8 H8 126.9 2_556 . ?
C11 C10 H10 125.9 . . ?
C9 C10 C11 108.2(7) . . ?
C9 C10 H10 125.9 . . ?
C13 C14 H14 125.6 . . ?
C14 C14 C13 108.9(5) 2_556 . ?
C14 C14 H14 125.6 2_556 . ?
N1 C1 H1 118.4 . . ?
C2 C1 N1 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 H2 119.1 . . ?
C1 C2 C3 121.8(9) . . ?
C1 C2 H2 119.1 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.2(9) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 126.6(10) . . ?
N1 C5 H5 116.7 . . ?
C4 C5 H5 116.7 . . ?
N1 C1A H1A 120.1 . . ?
N1 C1A C2A 120(3) . . ?
C2A C1A H1A 120.1 . . ?
C3 C2A C1A 118(3) . . ?
C3 C2A H2A 121.1 . . ?
C1A C2A H2A 121.1 . . ?
C3 C4A H4A 117.2 . . ?
C5A C4A C3 126(3) . . ?
C5A C4A H4A 117.2 . . ?
N1 C5A H5A 123.1 . . ?
C4A C5A N1 114(3) . . ?
C4A C5A H5A 123.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(15) . . ?
C17 C16 H16 120.6 . . ?
N2 C17 C16 123.7(16) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 H18 117.7 . . ?
N2 C18 C19 124.6(13) . . ?
C19 C18 H18 117.7 . . ?
C15 C19 C18 117.5(13) . . ?
C15 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C15 C16A H16A 117.8 . . ?
C17A C16A C15 124(2) . . ?
C17A C16A H16A 117.8 . . ?
N2 C17A H17A 118.6 . . ?
C16A C17A N2 122.8(19) . . ?
C16A C17A H17A 118.6 . . ?
N2 C18A H18A 119.5 . . ?
N2 C18A C19A 121.0(18) . . ?
C19A C18A H18A 119.5 . . ?
C15 C19A C18A 122.3(19) . . ?
C15 C19A H19A 118.9 . . ?
C18A C19A H19A 118.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
