# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s1a
_database_code_depnum_ccdc_archive 'CCDC 2132158'
loop_
_audit_author_name
_audit_author_address
'SAUMITRA BHOWMIK'
;Senior Research Fellow
India
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Cl Fe N5 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C43 H63 Cl Fe N7 O4'
_chemical_formula_weight         833.30
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.9731(5)
_cell_length_b                   16.3251(5)
_cell_length_c                   37.9097(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8647.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.495
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.912
_exptl_transmission_factor_min   0.725
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            160929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12290
_reflns_number_total             13215
_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 (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         0.900
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         13215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.082
_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)+(0.0427P)²+4.4461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0929
_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:
 C42(H42A,H42B), C38(H38A,H38B), C30(H30A,H30B), C40(H40A,H40B), C28(H28A,
 H28B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C23(H23), C25(H25), C16(H16), C14(H14), C13(H13), C6(H6),
 C15(H15), C22(H22), C7(H7), C8(H8), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C41(H41A,H41B,H41C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C20(H20A,H20B,H20C), C43(H43A,H43B,H43C), C4(H4A,H4B,H4C), C33(H33A,
 H33B,H33C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C29(H29A,H29B,H29C)
;
_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
Fe1 Fe 0.41329(2) 0.38333(2) 0.36748(2) 0.01231(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50024(2) 0.50692(2) 0.37173(2) 0.01828(6) Uani 1 1 d . . . . .
O3 O 0.13093(6) 0.40382(5) 0.36097(2) 0.01981(16) Uani 1 1 d . . . . .
O4 O 0.34466(6) 0.35652(5) 0.47030(2) 0.01775(15) Uani 1 1 d . . . . .
O2 O 0.55850(7) 0.29467(6) 0.28597(2) 0.0271(2) Uani 1 1 d . . . . .
O1 O 0.60255(6) 0.23874(6) 0.41908(2) 0.02293(18) Uani 1 1 d . . . . .
N6 N 0.62982(6) 0.16517(5) 0.20071(2) 0.01429(16) Uani 1 1 d . . . . .
N5 N 0.34528(6) 0.37106(5) 0.41010(2) 0.01325(16) Uani 1 1 d . . . . .
N7 N 0.74695(7) 0.03861(6) 0.44614(2) 0.01657(17) Uani 1 1 d . . . . .
N1 N 0.47606(7) 0.31129(6) 0.44073(2) 0.01455(16) Uani 1 1 d . . . . .
N3 N 0.44066(7) 0.35208(6) 0.32080(2) 0.01598(17) Uani 1 1 d . . . . .
N4 N 0.29252(7) 0.41056(6) 0.34824(2) 0.01446(16) Uani 1 1 d . . . . .
N2 N 0.50944(7) 0.30771(6) 0.37935(2) 0.01464(16) Uani 1 1 d . . . . .
C27 C 0.38352(7) 0.34785(6) 0.44111(3) 0.01331(18) Uani 1 1 d . . . . .
C42 C 0.70058(8) 0.02439(7) 0.48185(3) 0.01727(19) Uani 1 1 d . . . . .
H42A H 0.744113 0.044964 0.500456 0.021 Uiso 1 1 calc R . . . .
H42B H 0.692781 -0.035298 0.485474 0.021 Uiso 1 1 calc R . . . .
C26 C 0.31357(8) 0.53417(7) 0.43522(3) 0.01573(19) Uani 1 1 d . . . . .
H26 H 0.375957 0.511416 0.433419 0.019 Uiso 1 1 calc R . . . .
C24 C 0.21130(9) 0.64798(7) 0.45114(3) 0.0189(2) Uani 1 1 d . . . . .
H24 H 0.203371 0.701197 0.460854 0.023 Uiso 1 1 calc R . . . .
C38 C 0.77527(8) 0.12896(7) 0.44428(3) 0.0194(2) Uani 1 1 d . . . . .
H38A H 0.716397 0.162575 0.445491 0.023 Uiso 1 1 calc R . . . .
H38B H 0.814469 0.142248 0.465272 0.023 Uiso 1 1 calc R . . . .
C21 C 0.23472(7) 0.48849(6) 0.42421(3) 0.01316(18) Uani 1 1 d . . . . .
C23 C 0.13263(8) 0.60421(7) 0.43904(3) 0.0182(2) Uani 1 1 d . . . . .
H23 H 0.070763 0.628276 0.439802 0.022 Uiso 1 1 calc R . . . .
C1 C 0.51229(8) 0.28934(7) 0.47582(3) 0.0190(2) Uani 1 1 d . . . . .
H1A H 0.494625 0.332075 0.492763 0.029 Uiso 1 1 calc GR . . . .
H1B H 0.582130 0.284257 0.474938 0.029 Uiso 1 1 calc GR . . . .
H1C H 0.484300 0.237015 0.483179 0.029 Uiso 1 1 calc GR . . . .
C19 C 0.24519(7) 0.40105(6) 0.40955(3) 0.01336(17) Uani 1 1 d . . . . .
C12 C 0.37225(8) 0.37582(6) 0.29550(3) 0.01656(19) Uani 1 1 d . . . . .
C25 C 0.30189(9) 0.61290(7) 0.44887(3) 0.0183(2) Uani 1 1 d . . . . .
H25 H 0.356217 0.642831 0.456671 0.022 Uiso 1 1 calc R . . . .
C30 C 0.55653(9) 0.23048(7) 0.19144(3) 0.0223(2) Uani 1 1 d . . . . .
H30A H 0.524435 0.248207 0.213439 0.027 Uiso 1 1 calc R . . . .
H30B H 0.590806 0.278538 0.181750 0.027 Uiso 1 1 calc R . . . .
C40 C 0.83390(8) -0.01674(7) 0.44283(3) 0.0192(2) Uani 1 1 d . . . . .
H40A H 0.813667 -0.073927 0.447278 0.023 Uiso 1 1 calc R . . . .
H40B H 0.857742 -0.013833 0.418268 0.023 Uiso 1 1 calc R . . . .
C41 C 0.91556(8) 0.00382(8) 0.46758(3) 0.0222(2) Uani 1 1 d . . . . .
H41A H 0.940324 0.058455 0.461976 0.033 Uiso 1 1 calc GR . . . .
H41B H 0.966741 -0.036707 0.464791 0.033 Uiso 1 1 calc GR . . . .
H41C H 0.892431 0.003010 0.491981 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.68447(8) 0.13577(7) 0.16842(3) 0.01636(19) Uani 1 1 d . . . . .
H28A H 0.729966 0.092599 0.175843 0.020 Uiso 1 1 calc R . . . .
H28B H 0.638490 0.110513 0.151787 0.020 Uiso 1 1 calc R . . . .
C2 C 0.53333(8) 0.28335(6) 0.41199(3) 0.01533(19) Uani 1 1 d . . . . .
C18 C 0.21585(8) 0.40568(6) 0.36992(3) 0.01480(19) Uani 1 1 d . . . . .
C32 C 0.58347(8) 0.08868(7) 0.21603(3) 0.0192(2) Uani 1 1 d . . . . .
H32A H 0.546387 0.061308 0.197153 0.023 Uiso 1 1 calc R . . . .
H32B H 0.634709 0.050531 0.223476 0.023 Uiso 1 1 calc R . . . .
C16 C 0.21024(9) 0.42986(7) 0.28980(3) 0.0194(2) Uani 1 1 d . . . . .
H16 H 0.153246 0.450646 0.300120 0.023 Uiso 1 1 calc R . . . .
C14 C 0.30138(10) 0.39320(8) 0.23807(3) 0.0241(2) Uani 1 1 d . . . . .
H14 H 0.305691 0.388863 0.213130 0.029 Uiso 1 1 calc R . . . .
C17 C 0.28728(8) 0.40652(6) 0.31101(3) 0.01596(19) Uani 1 1 d . . . . .
C34 C 0.69564(8) 0.20595(7) 0.22744(3) 0.0174(2) Uani 1 1 d . . . . .
H34A H 0.719740 0.257699 0.217128 0.021 Uiso 1 1 calc R . . . .
H34B H 0.657430 0.220326 0.248542 0.021 Uiso 1 1 calc R . . . .
C35 C 0.78025(9) 0.15539(8) 0.23909(4) 0.0251(2) Uani 1 1 d . . . . .
H35A H 0.821383 0.143975 0.218735 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.757627 0.103653 0.249203 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.816736 0.185695 0.256897 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.37969(9) 0.37003(7) 0.25885(3) 0.0211(2) Uani 1 1 d . . . . .
H13 H 0.436929 0.350692 0.248196 0.025 Uiso 1 1 calc R . . . .
C6 C 0.66397(9) 0.15390(7) 0.33158(3) 0.0207(2) Uani 1 1 d . . . . .
H6 H 0.718399 0.186634 0.326413 0.025 Uiso 1 1 calc R . . . .
C11 C 0.52289(8) 0.31102(7) 0.31479(3) 0.0178(2) Uani 1 1 d . . . . .
C15 C 0.21805(10) 0.42223(7) 0.25311(3) 0.0234(2) Uani 1 1 d . . . . .
H15 H 0.165658 0.437129 0.238487 0.028 Uiso 1 1 calc R . . . .
C39 C 0.83074(10) 0.15325(8) 0.41155(4) 0.0265(2) Uani 1 1 d . . . . .
H39A H 0.791658 0.142685 0.390575 0.040 Uiso 1 1 calc GR . . . .
H39B H 0.889857 0.121103 0.410212 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.846560 0.211672 0.412711 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.57265(8) 0.28325(7) 0.34967(3) 0.01582(19) Uani 1 1 d . . . . .
C22 C 0.14398(8) 0.52502(7) 0.42575(3) 0.01623(19) Uani 1 1 d . . . . .
H22 H 0.089607 0.495555 0.417670 0.019 Uiso 1 1 calc R . . . .
C5 C 0.58208(8) 0.19030(7) 0.34578(3) 0.01644(19) Uani 1 1 d . . . . .
C20 C 0.17476(8) 0.34208(7) 0.42762(3) 0.01715(19) Uani 1 1 d . . . . .
H20A H 0.186491 0.286129 0.419315 0.026 Uiso 1 1 calc GR . . . .
H20B H 0.109016 0.358087 0.421833 0.026 Uiso 1 1 calc GR . . . .
H20C H 0.183898 0.344456 0.453231 0.026 Uiso 1 1 calc GR . . . .
C43 C 0.60358(8) 0.06548(8) 0.48618(4) 0.0242(2) Uani 1 1 d . . . . .
H43A H 0.557965 0.041446 0.469495 0.036 Uiso 1 1 calc GR . . . .
H43B H 0.609812 0.124283 0.481509 0.036 Uiso 1 1 calc GR . . . .
H43C H 0.580476 0.057192 0.510326 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.66647(11) 0.06961(8) 0.32491(3) 0.0267(3) Uani 1 1 d . . . . .
H7 H 0.722702 0.045377 0.315451 0.032 Uiso 1 1 calc R . . . .
C4 C 0.66902(9) 0.32794(7) 0.35193(4) 0.0231(2) Uani 1 1 d . . . . .
H4A H 0.657877 0.386700 0.355275 0.035 Uiso 1 1 calc GR . . . .
H4B H 0.704947 0.319213 0.330048 0.035 Uiso 1 1 calc GR . . . .
H4C H 0.705797 0.306473 0.371903 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.51792(10) 0.10344(10) 0.24703(4) 0.0302(3) Uani 1 1 d . . . . .
H33A H 0.463955 0.137654 0.239575 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.553369 0.131369 0.265815 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.493865 0.050882 0.255830 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.48043(11) 0.20475(9) 0.16522(4) 0.0338(3) Uani 1 1 d . . . . .
H31A H 0.510775 0.190184 0.142779 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.435699 0.250156 0.161469 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.445597 0.157275 0.174466 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.58746(12) 0.02156(8) 0.33203(3) 0.0288(3) Uani 1 1 d . . . . .
H8 H 0.588952 -0.035504 0.327154 0.035 Uiso 1 1 calc R . . . .
C10 C 0.50360(9) 0.14059(7) 0.35319(3) 0.0207(2) Uani 1 1 d . . . . .
H10 H 0.447567 0.164215 0.363087 0.025 Uiso 1 1 calc R . . . .
C36 C 0.67815(9) 0.02006(9) 0.41628(3) 0.0251(2) Uani 1 1 d . . . . .
H36A H 0.712448 0.026666 0.393602 0.030 Uiso 1 1 calc R . . . .
H36B H 0.625746 0.060852 0.416800 0.030 Uiso 1 1 calc R . . . .
C37 C 0.63457(11) -0.06538(10) 0.41750(4) 0.0323(3) Uani 1 1 d . . . . .
H37A H 0.590404 -0.072248 0.397634 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.599671 -0.072471 0.439709 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.685591 -0.106409 0.415929 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.50596(11) 0.05684(8) 0.34633(3) 0.0257(2) Uani 1 1 d . . . . .
H9 H 0.451701 0.023843 0.351440 0.031 Uiso 1 1 calc R . . . .
C29 C 0.73950(10) 0.20177(8) 0.14910(3) 0.0253(2) Uani 1 1 d . . . . .
H29A H 0.769014 0.178409 0.127919 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.789452 0.223770 0.164576 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.695670 0.245893 0.142296 0.038 Uiso 1 1 calc GR . . . .


_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
Fe1 Cl1 2.3606(3) . ?
Fe1 N5 1.8850(9) . ?
Fe1 N3 1.8810(9) . ?
Fe1 N4 1.8915(9) . ?
Fe1 N2 1.8793(9) . ?
O3 C18 1.2345(13) . ?
O4 C27 1.2404(13) . ?
O2 C11 1.2299(14) . ?
O1 C2 1.2402(13) . ?
N6 C30 1.5195(14) . ?
N6 C28 1.5205(14) . ?
N6 C32 1.5219(14) . ?
N6 C34 1.5219(14) . ?
N5 C27 1.3460(13) . ?
N5 C19 1.4819(13) . ?
N7 C42 1.5188(14) . ?
N7 C38 1.5287(15) . ?
N7 C40 1.5192(15) . ?
N7 C36 1.5159(15) . ?
N1 C27 1.4243(13) . ?
N1 C1 1.4675(14) . ?
N1 C2 1.4267(14) . ?
N3 C12 1.4085(14) . ?
N3 C11 1.3495(14) . ?
N4 C18 1.3525(14) . ?
N4 C17 1.4147(13) . ?
N2 C2 1.3419(14) . ?
N2 C3 1.4851(14) . ?
C42 C43 1.5212(16) . ?
C26 C21 1.3945(15) . ?
C26 C25 1.3951(15) . ?
C24 C23 1.3891(17) . ?
C24 C25 1.3920(16) . ?
C38 C39 1.5158(17) . ?
C21 C19 1.5388(14) . ?
C21 C22 1.4024(14) . ?
C23 C22 1.3964(15) . ?
C19 C18 1.5591(15) . ?
C19 C20 1.5377(15) . ?
C12 C17 1.4166(16) . ?
C12 C13 1.3964(15) . ?
C30 C31 1.5149(18) . ?
C40 C41 1.5149(17) . ?
C28 C29 1.5128(16) . ?
C32 C33 1.5095(17) . ?
C16 C17 1.3968(15) . ?
C16 C15 1.4004(17) . ?
C14 C13 1.4005(18) . ?
C14 C15 1.380(2) . ?
C34 C35 1.5080(16) . ?
C6 C5 1.3971(15) . ?
C6 C7 1.3994(17) . ?
C11 C3 1.5613(16) . ?
C3 C5 1.5303(15) . ?
C3 C4 1.5339(16) . ?
C5 C10 1.3929(16) . ?
C7 C8 1.381(2) . ?
C8 C9 1.386(2) . ?
C10 C9 1.3922(16) . ?
C36 C37 1.5227(19) . ?

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
N5 Fe1 Cl1 106.97(3) . . ?
N5 Fe1 N4 84.59(4) . . ?
N3 Fe1 Cl1 101.03(3) . . ?
N3 Fe1 N5 151.64(4) . . ?
N3 Fe1 N4 83.24(4) . . ?
N4 Fe1 Cl1 106.54(3) . . ?
N2 Fe1 Cl1 100.21(3) . . ?
N2 Fe1 N5 94.90(4) . . ?
N2 Fe1 N3 84.36(4) . . ?
N2 Fe1 N4 152.20(4) . . ?
C30 N6 C28 111.96(9) . . ?
C30 N6 C32 112.15(9) . . ?
C30 N6 C34 104.73(8) . . ?
C28 N6 C32 105.19(8) . . ?
C28 N6 C34 111.76(8) . . ?
C34 N6 C32 111.22(9) . . ?
C27 N5 Fe1 125.34(7) . . ?
C27 N5 C19 118.68(9) . . ?
C19 N5 Fe1 115.38(6) . . ?
C42 N7 C38 107.40(9) . . ?
C42 N7 C40 108.90(8) . . ?
C40 N7 C38 111.28(9) . . ?
C36 N7 C42 111.39(9) . . ?
C36 N7 C38 108.81(9) . . ?
C36 N7 C40 109.06(9) . . ?
C27 N1 C1 113.97(9) . . ?
C27 N1 C2 130.61(9) . . ?
C2 N1 C1 114.87(9) . . ?
C12 N3 Fe1 115.34(7) . . ?
C11 N3 Fe1 117.82(8) . . ?
C11 N3 C12 126.83(10) . . ?
C18 N4 Fe1 117.30(7) . . ?
C18 N4 C17 124.22(9) . . ?
C17 N4 Fe1 114.83(7) . . ?
C2 N2 Fe1 126.39(7) . . ?
C2 N2 C3 118.10(9) . . ?
C3 N2 Fe1 114.86(7) . . ?
O4 C27 N5 124.98(10) . . ?
O4 C27 N1 117.02(9) . . ?
N5 C27 N1 118.00(9) . . ?
N7 C42 C43 114.13(9) . . ?
C21 C26 C25 120.75(10) . . ?
C23 C24 C25 119.18(10) . . ?
C39 C38 N7 114.99(10) . . ?
C26 C21 C19 121.94(9) . . ?
C26 C21 C22 118.32(9) . . ?
C22 C21 C19 119.71(9) . . ?
C24 C23 C22 120.37(10) . . ?
N5 C19 C21 113.03(8) . . ?
N5 C19 C18 106.13(8) . . ?
N5 C19 C20 113.01(8) . . ?
C21 C19 C18 106.14(8) . . ?
C20 C19 C21 111.03(8) . . ?
C20 C19 C18 106.94(9) . . ?
N3 C12 C17 112.55(9) . . ?
C13 C12 N3 127.47(11) . . ?
C13 C12 C17 119.96(11) . . ?
C24 C25 C26 120.56(11) . . ?
C31 C30 N6 115.48(10) . . ?
C41 C40 N7 114.79(9) . . ?
C29 C28 N6 114.84(9) . . ?
O1 C2 N1 117.37(10) . . ?
O1 C2 N2 124.60(10) . . ?
N2 C2 N1 118.04(9) . . ?
O3 C18 N4 126.56(10) . . ?
O3 C18 C19 121.10(10) . . ?
N4 C18 C19 112.33(9) . . ?
C33 C32 N6 115.11(10) . . ?
C17 C16 C15 119.18(12) . . ?
C15 C14 C13 121.29(11) . . ?
N4 C17 C12 112.78(9) . . ?
C16 C17 N4 126.99(11) . . ?
C16 C17 C12 120.23(10) . . ?
C35 C34 N6 115.43(9) . . ?
C12 C13 C14 118.90(12) . . ?
C5 C6 C7 120.55(12) . . ?
O2 C11 N3 127.04(11) . . ?
O2 C11 C3 120.60(10) . . ?
N3 C11 C3 112.36(9) . . ?
C14 C15 C16 120.43(11) . . ?
N2 C3 C11 107.38(9) . . ?
N2 C3 C5 113.01(9) . . ?
N2 C3 C4 110.61(9) . . ?
C5 C3 C11 104.16(9) . . ?
C5 C3 C4 113.67(9) . . ?
C4 C3 C11 107.46(9) . . ?
C23 C22 C21 120.76(10) . . ?
C6 C5 C3 121.97(10) . . ?
C10 C5 C6 118.33(11) . . ?
C10 C5 C3 119.37(10) . . ?
C8 C7 C6 120.21(12) . . ?
C7 C8 C9 119.81(11) . . ?
C9 C10 C5 121.05(12) . . ?
N7 C36 C37 114.45(10) . . ?
C8 C9 C10 120.03(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sj_pml1
_database_code_depnum_ccdc_archive 'CCDC 2225607'
loop_
_audit_author_name
_audit_author_address
'Saumitra Bhowmik'
;SRF
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_sj_pml1             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.02 eA-3  
RESPONSE: Residual density resides near the benzene ring which 
is difficult to assign by any atom.
;
_vrf_PLAT094_sj_pml1             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.02 Report
RESPONSE: The crystals all showed strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 N5 O4'
_chemical_formula_sum            'C27 H27 N5 O4'
_chemical_formula_weight         485.53
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9001(2)
_cell_length_b                   19.1517(3)
_cell_length_c                   10.59860(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.996(2)
_cell_angle_gamma                90
_cell_volume                     2353.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.280
_cell_measurement_theta_min      4.458
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.946
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13674
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.280
_diffrn_reflns_theta_min         4.458
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3659
_reflns_number_total             4256
_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 (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         2.020
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.059
_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)+(0.0915P)²+3.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N1(H1), N4(H4), N2(H2), C2(H2A), C5(H5A), C3(H3), C4(H4A), C26(H26),
 C22(H22), C25(H25), C24(H24), C23(H23), C11(H11), C12(H12), C13(H13), C15(H15),
  C14(H14)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C)
;
_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
O3 O 0.52831(14) 0.59735(9) 0.55090(16) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.24521(14) 0.58942(9) 0.26633(16) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.06390(14) 0.43591(10) 0.20805(17) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.30734(18) 0.58248(10) 0.75820(17) 0.0313(4) Uani 1 1 d . . . . .
N5 N 0.22850(16) 0.55570(10) 0.54701(18) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.225803 0.568413 0.468567 0.022 Uiso 1 1 calc R . . . .
N1 N 0.22310(16) 0.44544(10) 0.37144(19) 0.0193(4) Uani 1 1 d . . . . .
H1 H 0.296989 0.449330 0.390075 0.023 Uiso 1 1 calc R . . . .
N4 N 0.36279(17) 0.65879(10) 0.47321(19) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.327625 0.681941 0.406413 0.024 Uiso 1 1 calc R . . . .
N2 N 0.34617(17) 0.50020(10) 0.20451(19) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.413038 0.484685 0.200254 0.025 Uiso 1 1 calc R . . . .
N3 N 0.44386(16) 0.58964(10) 0.33448(19) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.17056(19) 0.49282(12) 0.5651(2) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.44826(19) 0.61483(12) 0.4611(2) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.16543(19) 0.43856(12) 0.4753(2) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.1672(2) 0.44614(12) 0.2449(2) 0.0204(5) Uani 1 1 d . . . . .
C21 C 0.2252(2) 0.71956(12) 0.5745(2) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.3379(2) 0.56149(12) 0.2654(2) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.1140(2) 0.48549(13) 0.6662(2) 0.0224(5) Uani 1 1 d . . . . .
H2A H 0.117133 0.521235 0.726291 0.027 Uiso 1 1 calc R . . . .
C27 C 0.2879(2) 0.59755(12) 0.6431(2) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.1041(2) 0.37852(13) 0.4875(2) 0.0225(5) Uani 1 1 d . . . . .
H5A H 0.100549 0.342612 0.427690 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2423(2) 0.45957(13) 0.1453(2) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.0531(2) 0.42493(14) 0.6771(2) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.015345 0.420287 0.744574 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3273(2) 0.66869(12) 0.5970(2) 0.0209(5) Uani 1 1 d . . . . .
C10 C 0.2831(2) 0.38987(14) 0.0999(2) 0.0269(6) Uani 1 1 d . . . . .
C4 C 0.0479(2) 0.37134(13) 0.5885(2) 0.0252(5) Uani 1 1 d . . . . .
H4A H 0.007039 0.330773 0.596312 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5527(2) 0.56068(13) 0.3150(3) 0.0248(5) Uani 1 1 d . . . . .
H17A H 0.614588 0.592176 0.350010 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.547857 0.554487 0.224027 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.566850 0.516408 0.358097 0.037 Uiso 1 1 calc GR . . . .
C26 C 0.1449(2) 0.71533(14) 0.6512(2) 0.0257(5) Uani 1 1 d . . . . .
H26 H 0.150706 0.679661 0.711888 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4244(2) 0.70013(14) 0.7018(2) 0.0257(5) Uani 1 1 d . . . . .
H20A H 0.488790 0.668657 0.719477 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.397131 0.707469 0.779422 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.447932 0.743934 0.672052 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.1692(2) 0.49903(14) 0.0296(2) 0.0282(6) Uani 1 1 d . . . . .
H9A H 0.139289 0.540902 0.059588 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.106440 0.469971 -0.013193 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.216223 0.510934 -0.029896 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.2143(2) 0.77330(14) 0.4850(3) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.268629 0.777979 0.434625 0.035 Uiso 1 1 calc R . . . .
C25 C 0.0563(2) 0.76362(14) 0.6384(3) 0.0303(6) Uani 1 1 d . . . . .
H25 H 0.004417 0.760981 0.692129 0.036 Uiso 1 1 calc R . . . .
C24 C 0.0447(2) 0.81569(15) 0.5461(3) 0.0320(6) Uani 1 1 d . . . . .
H24 H -0.015879 0.847366 0.535922 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1232(3) 0.82033(15) 0.4695(3) 0.0345(6) Uani 1 1 d . . . . .
H23 H 0.115393 0.855111 0.406940 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2567(2) 0.32676(14) 0.1447(3) 0.0334(6) Uani 1 1 d . . . . .
H11 H 0.214883 0.325124 0.208927 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2908(2) 0.26467(15) 0.0964(3) 0.0382(7) Uani 1 1 d . . . . .
H12 H 0.271132 0.222264 0.128381 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3525(3) 0.26525(17) 0.0035(3) 0.0464(8) Uani 1 1 d . . . . .
H13 H 0.368633 0.223941 -0.035013 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3568(5) 0.3912(2) 0.0147(4) 0.0668(13) Uani 1 1 d . . . . .
H15 H 0.382975 0.433657 -0.009956 0.080 Uiso 1 1 calc R . . . .
C14 C 0.3912(5) 0.3295(2) -0.0333(4) 0.0749(15) Uani 1 1 d . . . . .
H14 H 0.440313 0.330715 -0.090272 0.090 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
O3 C18 1.232(3) . ?
O2 C16 1.228(3) . ?
O1 C7 1.219(3) . ?
O4 C27 1.224(3) . ?
N5 C1 1.422(3) . ?
N5 C27 1.362(3) . ?
N1 C6 1.428(3) . ?
N1 C7 1.357(3) . ?
N4 C18 1.349(3) . ?
N4 C19 1.478(3) . ?
N2 C16 1.354(3) . ?
N2 C8 1.476(3) . ?
N3 C18 1.416(3) . ?
N3 C16 1.415(3) . ?
N3 C17 1.465(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.395(3) . ?
C6 C5 1.383(3) . ?
C7 C8 1.550(3) . ?
C21 C19 1.533(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.386(4) . ?
C2 C3 1.386(4) . ?
C27 C19 1.555(3) . ?
C5 C4 1.391(3) . ?
C8 C10 1.535(3) . ?
C8 C9 1.533(3) . ?
C3 C4 1.383(4) . ?
C19 C20 1.534(3) . ?
C10 C11 1.361(4) . ?
C10 C15 1.392(4) . ?
C26 C25 1.387(4) . ?
C22 C23 1.391(4) . ?
C25 C24 1.383(4) . ?
C24 C23 1.370(4) . ?
C11 C12 1.391(4) . ?
C12 C13 1.354(5) . ?
C13 C14 1.399(6) . ?
C15 C14 1.385(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
C27 N5 C1 125.7(2) . . ?
C7 N1 C6 123.33(19) . . ?
C18 N4 C19 122.5(2) . . ?
C16 N2 C8 121.06(19) . . ?
C18 N3 C17 114.65(19) . . ?
C16 N3 C18 117.32(18) . . ?
C16 N3 C17 119.7(2) . . ?
C6 C1 N5 119.0(2) . . ?
C2 C1 N5 121.4(2) . . ?
C2 C1 C6 119.5(2) . . ?
O3 C18 N4 124.4(2) . . ?
O3 C18 N3 119.8(2) . . ?
N4 C18 N3 115.8(2) . . ?
C1 C6 N1 120.0(2) . . ?
C5 C6 N1 120.2(2) . . ?
C5 C6 C1 119.7(2) . . ?
O1 C7 N1 123.3(2) . . ?
O1 C7 C8 120.2(2) . . ?
N1 C7 C8 116.5(2) . . ?
C26 C21 C19 119.8(2) . . ?
C22 C21 C19 121.8(2) . . ?
C22 C21 C26 118.2(2) . . ?
O2 C16 N2 122.9(2) . . ?
O2 C16 N3 121.9(2) . . ?
N2 C16 N3 115.2(2) . . ?
C3 C2 C1 120.0(2) . . ?
O4 C27 N5 123.8(2) . . ?
O4 C27 C19 121.2(2) . . ?
N5 C27 C19 115.0(2) . . ?
C6 C5 C4 120.6(2) . . ?
N2 C8 C7 110.72(18) . . ?
N2 C8 C10 107.31(19) . . ?
N2 C8 C9 110.5(2) . . ?
C10 C8 C7 109.9(2) . . ?
C9 C8 C7 108.46(19) . . ?
C9 C8 C10 109.9(2) . . ?
C4 C3 C2 120.5(2) . . ?
N4 C19 C21 108.52(19) . . ?
N4 C19 C27 109.45(18) . . ?
N4 C19 C20 111.94(19) . . ?
C21 C19 C27 108.79(18) . . ?
C21 C19 C20 107.74(19) . . ?
C20 C19 C27 110.3(2) . . ?
C11 C10 C8 123.3(2) . . ?
C11 C10 C15 118.1(3) . . ?
C15 C10 C8 118.5(3) . . ?
C3 C4 C5 119.6(2) . . ?
C25 C26 C21 120.8(2) . . ?
C21 C22 C23 120.8(2) . . ?
C24 C25 C26 120.2(3) . . ?
C23 C24 C25 119.6(2) . . ?
C24 C23 C22 120.4(3) . . ?
C10 C11 C12 121.4(3) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 C14 118.5(3) . . ?
C14 C15 C10 120.3(4) . . ?
C15 C14 C13 120.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
