# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1981611'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 Fe N6 O4'
_chemical_formula_weight         467.29

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   10.7235(10)
_cell_length_b                   10.3296(9)
_cell_length_c                   19.0512(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.018(3)
_cell_angle_gamma                90
_cell_volume                     2064.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   0.636
_exptl_transmission_factor_max   0.857
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28292
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4554
_reflns_number_gt                3691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+1.3236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4554
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.48751(3) 0.47486(3) 0.31362(2) 0.02941(11) Uani 1 1 d . . . . .
O2 O 0.64224(14) 0.41682(17) 0.37724(9) 0.0386(4) Uani 1 1 d . . . . .
O1 O 0.39911(15) 0.31998(15) 0.33122(8) 0.0337(3) Uani 1 1 d . . . . .
N4 N 0.4984(2) 0.4016(2) 0.21620(12) 0.0523(6) Uani 1 1 d . . . . .
N3 N 0.60219(18) 0.63696(19) 0.29396(10) 0.0343(4) Uani 1 1 d . . . . .
O4 O 0.80679(17) 0.26408(19) 0.46108(11) 0.0513(5) Uani 1 1 d . . . . .
N2 N 0.34239(19) 0.6237(2) 0.25694(12) 0.0407(5) Uani 1 1 d . . . . .
N1 N 0.40212(17) 0.55522(19) 0.39485(10) 0.0330(4) Uani 1 1 d . . . . .
O3 O 0.4181(2) 0.05666(18) 0.35326(11) 0.0544(5) Uani 1 1 d . . . . .
N5 N 0.5742(2) 0.4287(2) 0.18146(12) 0.0509(6) Uani 1 1 d . . . . .
N6 N 0.6454(4) 0.4520(4) 0.14655(19) 0.0956(12) Uani 1 1 d . . . . .
C12 C 0.7242(2) 0.6356(2) 0.30353(13) 0.0363(5) Uani 1 1 d . . . . .
H12 H 0.761673 0.701114 0.281509 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8086(2) 0.5428(2) 0.34494(12) 0.0327(5) Uani 1 1 d . . . . .
C18 C 0.7638(2) 0.4398(2) 0.38092(12) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.8558(2) 0.3586(2) 0.42487(12) 0.0367(5) Uani 1 1 d . . . . .
C20 C 0.8954(3) 0.1765(3) 0.50306(19) 0.0666(9) Uani 1 1 d . . . . .
H20B H 0.941170 0.131029 0.472390 0.100 Uiso 1 1 calc R U . . .
H20C H 0.850153 0.115459 0.526445 0.100 Uiso 1 1 calc R U . . .
H20A H 0.954494 0.224123 0.538524 0.100 Uiso 1 1 calc R U . . .
C16 C 0.9844(2) 0.3795(3) 0.42933(14) 0.0451(6) Uani 1 1 d . . . . .
H16 H 1.043795 0.325178 0.457423 0.054 Uiso 1 1 calc R U . . .
C15 C 1.0259(2) 0.4813(3) 0.39209(15) 0.0491(7) Uani 1 1 d . . . . .
H15 H 1.112698 0.494134 0.395272 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9404(2) 0.5623(3) 0.35108(14) 0.0430(6) Uani 1 1 d . . . . .
H14 H 0.969157 0.630807 0.327002 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5350(2) 0.7463(3) 0.25326(16) 0.0487(7) Uani 1 1 d . . . . .
H11A H 0.585979 0.781307 0.221256 0.058 Uiso 1 1 calc R U . . .
H11B H 0.521541 0.814288 0.286025 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4083(2) 0.7004(3) 0.21037(15) 0.0479(7) Uani 1 1 d . . . . .
H10B H 0.356315 0.774215 0.191238 0.058 Uiso 1 1 calc R U . . .
H10A H 0.421614 0.647722 0.170413 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2894(3) 0.7030(3) 0.30932(15) 0.0492(7) Uani 1 1 d . . . . .
H9A H 0.203941 0.673493 0.310387 0.059 Uiso 1 1 calc R U . . .
H9B H 0.284114 0.792913 0.294226 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3727(3) 0.6924(2) 0.38357(14) 0.0438(6) Uani 1 1 d . . . . .
H8B H 0.450251 0.742246 0.386682 0.053 Uiso 1 1 calc R U . . .
H8A H 0.327869 0.724268 0.419365 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3610(2) 0.4927(2) 0.44329(12) 0.0342(5) Uani 1 1 d . . . . .
H7 H 0.328881 0.540310 0.477006 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3607(2) 0.3536(2) 0.44935(12) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.3232(2) 0.2965(3) 0.50874(13) 0.0458(6) Uani 1 1 d . . . . .
H5 H 0.302174 0.349194 0.544146 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3171(3) 0.1649(3) 0.51534(15) 0.0532(7) Uani 1 1 d . . . . .
H4 H 0.289381 0.128598 0.554084 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3525(3) 0.0859(3) 0.46379(15) 0.0493(7) Uani 1 1 d . . . . .
H3 H 0.353206 -0.003550 0.469634 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3865(2) 0.1389(2) 0.40399(13) 0.0393(5) Uani 1 1 d . . . . .
C19 C 0.5442(3) 0.0805(3) 0.34014(18) 0.0636(8) Uani 1 1 d . . . . .
H19B H 0.549495 0.168140 0.324262 0.095 Uiso 1 1 calc R U . . .
H19C H 0.560387 0.022173 0.303823 0.095 Uiso 1 1 calc R U . . .
H19A H 0.606489 0.066960 0.383640 0.095 Uiso 1 1 calc R U . . .
C1 C 0.3849(2) 0.2742(2) 0.39320(11) 0.0312(5) Uani 1 1 d . . . . .
H2A H 0.275(3) 0.584(3) 0.2289(15) 0.047(8) Uiso 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
Fe1 O1 1.9243(15) . ?
Fe1 O2 1.9350(16) . ?
Fe1 N4 2.030(2) . ?
Fe1 N1 2.1242(19) . ?
Fe1 N3 2.1560(19) . ?
Fe1 N2 2.292(2) . ?
O2 C18 1.312(3) . ?
O1 C1 1.310(3) . ?
N4 N5 1.184(3) . ?
N3 C12 1.283(3) . ?
N3 C11 1.471(3) . ?
O4 C17 1.362(3) . ?
O4 C20 1.430(3) . ?
N2 C10 1.475(3) . ?
N2 C9 1.492(3) . ?
N2 H2A 0.90(3) . ?
N1 C7 1.278(3) . ?
N1 C8 1.457(3) . ?
O3 C2 1.381(3) . ?
O3 C19 1.447(4) . ?
N5 N6 1.137(3) . ?
C12 C13 1.436(3) . ?
C12 H12 0.9300 . ?
C13 C18 1.404(3) . ?
C13 C14 1.408(3) . ?
C18 C17 1.426(3) . ?
C17 C16 1.381(3) . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20A 0.9600 . ?
C16 C15 1.392(4) . ?
C16 H16 0.9300 . ?
C15 C14 1.361(4) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C11 C10 1.508(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C9 C8 1.511(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C7 C6 1.441(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.407(3) . ?
C6 C1 1.415(3) . ?
C5 C4 1.368(4) . ?
C5 H5 0.9300 . ?
C4 C3 1.390(4) . ?
C4 H4 0.9300 . ?
C3 C2 1.380(3) . ?
C3 H3 0.9300 . ?
C2 C1 1.412(3) . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 91.29(7) . . ?
O1 Fe1 N4 88.49(8) . . ?
O2 Fe1 N4 104.59(9) . . ?
O1 Fe1 N1 83.99(7) . . ?
O2 Fe1 N1 96.21(7) . . ?
N4 Fe1 N1 158.02(9) . . ?
O1 Fe1 N3 174.55(7) . . ?
O2 Fe1 N3 84.47(7) . . ?
N4 Fe1 N3 89.26(8) . . ?
N1 Fe1 N3 99.85(8) . . ?
O1 Fe1 N2 109.21(7) . . ?
O2 Fe1 N2 155.87(8) . . ?
N4 Fe1 N2 88.97(10) . . ?
N1 Fe1 N2 74.20(8) . . ?
N3 Fe1 N2 75.70(7) . . ?
C18 O2 Fe1 133.64(15) . . ?
C1 O1 Fe1 127.68(14) . . ?
N5 N4 Fe1 126.9(2) . . ?
C12 N3 C11 117.2(2) . . ?
C12 N3 Fe1 124.67(16) . . ?
C11 N3 Fe1 116.95(15) . . ?
C17 O4 C20 117.1(2) . . ?
C10 N2 C9 113.9(2) . . ?
C10 N2 Fe1 106.27(15) . . ?
C9 N2 Fe1 111.67(15) . . ?
C10 N2 H2A 108.2(17) . . ?
C9 N2 H2A 106.3(18) . . ?
Fe1 N2 H2A 110.5(18) . . ?
C7 N1 C8 120.1(2) . . ?
C7 N1 Fe1 126.49(16) . . ?
C8 N1 Fe1 112.67(16) . . ?
C2 O3 C19 113.0(2) . . ?
N6 N5 N4 177.9(3) . . ?
N3 C12 C13 126.3(2) . . ?
N3 C12 H12 116.8 . . ?
C13 C12 H12 116.8 . . ?
C18 C13 C14 120.5(2) . . ?
C18 C13 C12 122.3(2) . . ?
C14 C13 C12 117.2(2) . . ?
O2 C18 C13 123.2(2) . . ?
O2 C18 C17 118.9(2) . . ?
C13 C18 C17 117.8(2) . . ?
O4 C17 C16 124.5(2) . . ?
O4 C17 C18 115.2(2) . . ?
C16 C17 C18 120.3(2) . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N3 C11 C10 109.3(2) . . ?
N3 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N2 C10 C11 109.5(2) . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
H10B C10 H10A 108.2 . . ?
N2 C9 C8 110.6(2) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C8 C9 106.1(2) . . ?
N1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
H8B C8 H8A 108.7 . . ?
N1 C7 C6 124.6(2) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 119.2(2) . . ?
C1 C6 C7 120.9(2) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C2 O3 118.6(2) . . ?
C3 C2 C1 121.1(2) . . ?
O3 C2 C1 120.3(2) . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
O1 C1 C2 119.3(2) . . ?
O1 C1 C6 123.1(2) . . ?
C2 C1 C6 117.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N3 C12 C13 176.1(2) . . . . ?
Fe1 N3 C12 C13 -17.0(3) . . . . ?
N3 C12 C13 C18 -0.2(4) . . . . ?
N3 C12 C13 C14 -177.3(2) . . . . ?
Fe1 O2 C18 C13 15.6(3) . . . . ?
Fe1 O2 C18 C17 -165.98(16) . . . . ?
C14 C13 C18 O2 180.0(2) . . . . ?
C12 C13 C18 O2 2.9(4) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C12 C13 C18 C17 -175.5(2) . . . . ?
C20 O4 C17 C16 -3.9(4) . . . . ?
C20 O4 C17 C18 177.0(2) . . . . ?
O2 C18 C17 O4 -1.5(3) . . . . ?
C13 C18 C17 O4 177.0(2) . . . . ?
O2 C18 C17 C16 179.4(2) . . . . ?
C13 C18 C17 C16 -2.1(3) . . . . ?
O4 C17 C16 C15 -177.9(2) . . . . ?
C18 C17 C16 C15 1.2(4) . . . . ?
C17 C16 C15 C14 0.4(4) . . . . ?
C16 C15 C14 C13 -1.0(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 177.1(2) . . . . ?
C12 N3 C11 C10 146.4(2) . . . . ?
Fe1 N3 C11 C10 -21.6(3) . . . . ?
C9 N2 C10 C11 73.5(3) . . . . ?
Fe1 N2 C10 C11 -49.8(3) . . . . ?
N3 C11 C10 N2 47.9(3) . . . . ?
C10 N2 C9 C8 -103.2(2) . . . . ?
Fe1 N2 C9 C8 17.1(3) . . . . ?
C7 N1 C8 C9 -114.8(2) . . . . ?
Fe1 N1 C8 C9 55.7(2) . . . . ?
N2 C9 C8 N1 -45.2(3) . . . . ?
C8 N1 C7 C6 166.3(2) . . . . ?
Fe1 N1 C7 C6 -2.7(3) . . . . ?
N1 C7 C6 C5 174.5(2) . . . . ?
N1 C7 C6 C1 -12.0(3) . . . . ?
C1 C6 C5 C4 4.0(4) . . . . ?
C7 C6 C5 C4 177.6(2) . . . . ?
C6 C5 C4 C3 2.1(4) . . . . ?
C5 C4 C3 C2 -3.8(4) . . . . ?
C4 C3 C2 O3 -178.5(2) . . . . ?
C4 C3 C2 C1 -0.7(4) . . . . ?
C19 O3 C2 C3 -123.0(3) . . . . ?
C19 O3 C2 C1 59.2(3) . . . . ?
Fe1 O1 C1 C2 -143.92(18) . . . . ?
Fe1 O1 C1 C6 39.7(3) . . . . ?
C3 C2 C1 O1 -169.8(2) . . . . ?
O3 C2 C1 O1 7.9(3) . . . . ?
C3 C2 C1 C6 6.7(3) . . . . ?
O3 C2 C1 C6 -175.6(2) . . . . ?
C5 C6 C1 O1 168.2(2) . . . . ?
C7 C6 C1 O1 -5.3(3) . . . . ?
C5 C6 C1 C2 -8.2(3) . . . . ?
C7 C6 C1 C2 178.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B O2 0.96 2.86 3.656(4) 140.8 . yes
C19 H19B O2 0.96 2.86 3.656(4) 140.8 . yes
C19 H19B O2 0.96 2.86 3.656(4) 140.8 . yes
C19 H19B O2 0.96 2.86 3.656(4) 140.8 . yes

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1981612'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Fe N6 O4'
_chemical_formula_sum            'C22 H27 Fe N6 O4'
_chemical_formula_weight         495.34

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'
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   11.572(12)
_cell_length_b                   14.317(14)
_cell_length_c                   15.366(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.00(3)
_cell_angle_gamma                90
_cell_volume                     2361(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.89

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   0.636
_exptl_transmission_factor_max   0.857
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81077
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5192
_reflns_number_gt                4694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.5886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5192
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C22 C 0.9989(4) 0.3718(7) 0.5789(7) 0.148(4) Uani 0.724(13) 1 d . . P A 1
H22A H 1.020636 0.422491 0.547138 0.221 Uiso 0.724(13) 1 calc R U P A 1
H22B H 1.019626 0.313576 0.557332 0.221 Uiso 0.724(13) 1 calc R U P A 1
H22C H 1.044195 0.377473 0.645315 0.221 Uiso 0.724(13) 1 calc R U P A 1
C22A C 0.9540(18) 0.4429(14) 0.6069(11) 0.113(7) Uani 0.276(13) 1 d . . P A 2
H22D H 0.992987 0.426150 0.671968 0.169 Uiso 0.276(13) 1 calc R U P A 2
H22E H 0.911212 0.501321 0.601550 0.169 Uiso 0.276(13) 1 calc R U P A 2
H22F H 1.016319 0.448680 0.580050 0.169 Uiso 0.276(13) 1 calc R U P A 2
Fe1 Fe 0.51703(2) 0.17851(2) 0.50209(2) 0.03429(11) Uani 1 1 d . . . . .
O1 O 0.65612(11) 0.09495(8) 0.52048(8) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.61657(12) 0.28539(9) 0.49693(9) 0.0480(3) Uani 1 1 d . . . . .
O3 O 0.85403(14) 0.06402(11) 0.46651(10) 0.0603(4) Uani 1 1 d . . . . .
O4 O 0.80049(16) 0.38344(12) 0.46149(12) 0.0691(4) Uani 1 1 d . . . . .
N3 N 0.36902(14) 0.28018(10) 0.47571(10) 0.0407(3) Uani 1 1 d . . . . .
N2 N 0.36814(14) 0.10107(10) 0.53355(11) 0.0420(3) Uani 1 1 d . . . . .
N1 N 0.58304(15) 0.17444(9) 0.65122(10) 0.0398(3) Uani 1 1 d . . . . .
N5 N 0.35611(16) 0.16922(13) 0.30375(12) 0.0512(4) Uani 1 1 d . . . . .
N4 N 0.44007(17) 0.13506(14) 0.36696(11) 0.0565(4) Uani 1 1 d . . . . .
C1 C 0.77032(16) 0.10936(11) 0.58243(12) 0.0408(4) Uani 1 1 d . . . . .
C13 C 0.46687(18) 0.40415(11) 0.41947(11) 0.0436(4) Uani 1 1 d . . . . .
C18 C 0.58829(18) 0.36595(11) 0.45276(11) 0.0423(4) Uani 1 1 d . . . . .
C12 C 0.36586(18) 0.35997(12) 0.43607(12) 0.0437(4) Uani 1 1 d . . . . .
C8 C 0.4821(2) 0.17748(13) 0.68619(13) 0.0479(4) Uani 1 1 d . . . . .
H8A H 0.439932 0.237378 0.672350 0.058 Uiso 1 1 calc R U . . .
H8B H 0.513938 0.167629 0.753536 0.058 Uiso 1 1 calc R U . . .
C9 C 0.39354(19) 0.09921(14) 0.63561(14) 0.0504(4) Uani 1 1 d . . . . .
H9A H 0.429959 0.039512 0.661528 0.060 Uiso 1 1 calc R U . . .
H9B H 0.315856 0.105976 0.645367 0.060 Uiso 1 1 calc R U . . .
C2 C 0.87327(18) 0.09256(14) 0.55627(14) 0.0505(4) Uani 1 1 d . . . . .
C6 C 0.79530(18) 0.13827(13) 0.67547(13) 0.0476(4) Uani 1 1 d . . . . .
C10 C 0.24698(17) 0.14292(14) 0.47584(14) 0.0494(4) Uani 1 1 d . . . . .
H10A H 0.182336 0.118976 0.495674 0.059 Uiso 1 1 calc R U . . .
H10B H 0.225722 0.126377 0.410453 0.059 Uiso 1 1 calc R U . . .
C7 C 0.69443(19) 0.15715(13) 0.70701(13) 0.0466(4) Uani 1 1 d . . . . .
C17 C 0.6818(2) 0.41800(13) 0.43549(13) 0.0508(4) Uani 1 1 d . . . . .
C11 C 0.25485(18) 0.24829(14) 0.48671(14) 0.0505(4) Uani 1 1 d . . . . .
H11A H 0.182653 0.277158 0.439511 0.061 Uiso 1 1 calc R U . . .
H11B H 0.256468 0.265755 0.548147 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6524(3) 0.50063(13) 0.38438(16) 0.0620(6) Uani 1 1 d . . . . .
C14 C 0.4414(2) 0.48934(13) 0.36939(14) 0.0550(5) Uani 1 1 d . . . . .
N6 N 0.2768(2) 0.2011(2) 0.24170(15) 0.0840(7) Uani 1 1 d . . . . .
C15 C 0.5326(3) 0.53580(15) 0.35090(15) 0.0635(6) Uani 1 1 d . . . . .
C3 C 0.9933(2) 0.10207(19) 0.62046(19) 0.0686(6) Uani 1 1 d . . . . .
C5 C 0.9192(2) 0.1451(2) 0.74019(17) 0.0686(6) Uani 1 1 d . . . . .
C4 C 1.0170(2) 0.1281(2) 0.7120(2) 0.0816(8) Uani 1 1 d . . . . .
C19 C 0.7972(3) 0.1312(2) 0.3938(2) 0.0917(10) Uani 1 1 d . . . . .
H19A H 0.707381 0.127327 0.374418 0.110 Uiso 1 1 calc R U . . .
H19B H 0.822723 0.193401 0.418568 0.110 Uiso 1 1 calc R U . . .
C20 C 0.8297(4) 0.1172(2) 0.3150(2) 0.1059(11) Uani 1 1 d . . . . .
H20A H 0.789595 0.163656 0.268329 0.159 Uiso 1 1 calc R U . . .
H20B H 0.918397 0.122268 0.333505 0.159 Uiso 1 1 calc R U . . .
H20C H 0.803074 0.056206 0.289362 0.159 Uiso 1 1 calc R U . . .
C21 C 0.8696(3) 0.3744(3) 0.5598(2) 0.1032(11) Uani 1 1 d . . . . .
H21A H 0.8518(6) 0.4249(13) 0.5914(9) 0.124 Uiso 1 1 calc R U . A 1
H21B H 0.8458(7) 0.3194(14) 0.5817(6) 0.124 Uiso 1 1 calc R U . A 1
H7 H 0.709(2) 0.1530(16) 0.7707(17) 0.058(6) Uiso 1 1 d . . . . .
H12 H 0.289(2) 0.3973(14) 0.4135(15) 0.051(5) Uiso 1 1 d . . . . .
H15 H 0.511(2) 0.5925(18) 0.3139(19) 0.077(8) Uiso 1 1 d . . . . .
H4 H 1.097(3) 0.131(2) 0.754(2) 0.106(10) Uiso 1 1 d . . . . .
H3 H 1.056(3) 0.0869(19) 0.6051(19) 0.081(8) Uiso 1 1 d . . . . .
H5 H 0.931(3) 0.164(2) 0.801(2) 0.083(9) Uiso 1 1 d . . . . .
H14 H 0.353(3) 0.5118(17) 0.346(2) 0.073(8) Uiso 1 1 d . . . . .
H16 H 0.718(3) 0.5267(19) 0.3722(19) 0.073(7) Uiso 1 1 d . . . . .
H2A H 0.364(2) 0.0431(17) 0.5142(15) 0.051(6) Uiso 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
C22 C21 1.413(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A C21 1.382(13) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
Fe1 O2 1.9346(19) . ?
Fe1 O1 1.9394(18) . ?
Fe1 N4 2.026(3) . ?
Fe1 N1 2.128(3) . ?
Fe1 N3 2.167(2) . ?
Fe1 N2 2.248(2) . ?
O1 C1 1.324(2) . ?
O2 C18 1.316(2) . ?
O3 C2 1.374(3) . ?
O3 C19 1.433(3) . ?
O4 C17 1.371(3) . ?
O4 C21 1.426(4) . ?
N3 C12 1.289(3) . ?
N3 C11 1.466(3) . ?
N2 C10 1.477(3) . ?
N2 C9 1.484(3) . ?
N2 H2A 0.88(2) . ?
N1 C7 1.277(3) . ?
N1 C8 1.458(3) . ?
N5 N6 1.142(3) . ?
N5 N4 1.192(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.413(3) . ?
C13 C18 1.413(3) . ?
C13 C14 1.413(3) . ?
C13 C12 1.434(3) . ?
C18 C17 1.419(3) . ?
C12 H12 0.98(2) . ?
C8 C9 1.521(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C3 1.377(3) . ?
C6 C5 1.410(3) . ?
C6 C7 1.447(3) . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7 0.93(2) . ?
C17 C16 1.390(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 C15 1.380(4) . ?
C16 H16 0.93(3) . ?
C14 C15 1.365(4) . ?
C14 H14 1.00(3) . ?
C15 H15 0.97(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.87(3) . ?
C5 C4 1.376(4) . ?
C5 H5 0.93(3) . ?
C4 H4 0.91(3) . ?
C19 C20 1.411(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.94(2) . ?
C21 H21B 0.94(2) . ?

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
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O2 Fe1 O1 91.12(9) . . ?
O2 Fe1 N4 103.93(8) . . ?
O1 Fe1 N4 88.98(7) . . ?
O2 Fe1 N1 94.98(6) . . ?
O1 Fe1 N1 83.26(6) . . ?
N4 Fe1 N1 159.70(7) . . ?
O2 Fe1 N3 84.38(10) . . ?
O1 Fe1 N3 175.04(5) . . ?
N4 Fe1 N3 90.07(8) . . ?
N1 Fe1 N3 99.19(6) . . ?
O2 Fe1 N2 156.17(6) . . ?
O1 Fe1 N2 109.00(9) . . ?
N4 Fe1 N2 89.48(9) . . ?
N1 Fe1 N2 75.51(7) . . ?
N3 Fe1 N2 75.86(9) . . ?
C1 O1 Fe1 123.99(12) . . ?
C18 O2 Fe1 132.65(13) . . ?
C2 O3 C19 115.93(19) . . ?
C17 O4 C21 116.4(2) . . ?
C12 N3 C11 117.60(15) . . ?
C12 N3 Fe1 124.35(13) . . ?
C11 N3 Fe1 116.90(13) . . ?
C10 N2 C9 114.19(15) . . ?
C10 N2 Fe1 107.61(13) . . ?
C9 N2 Fe1 111.83(12) . . ?
C10 N2 H2A 104.9(14) . . ?
C9 N2 H2A 107.7(14) . . ?
Fe1 N2 H2A 110.3(14) . . ?
C7 N1 C8 120.34(17) . . ?
C7 N1 Fe1 126.40(13) . . ?
C8 N1 Fe1 112.47(13) . . ?
N6 N5 N4 178.4(2) . . ?
N5 N4 Fe1 128.35(15) . . ?
O1 C1 C6 123.03(16) . . ?
O1 C1 C2 119.32(18) . . ?
C6 C1 C2 117.63(17) . . ?
C18 C13 C14 120.51(19) . . ?
C18 C13 C12 122.10(16) . . ?
C14 C13 C12 117.38(19) . . ?
O2 C18 C13 123.19(16) . . ?
O2 C18 C17 119.80(18) . . ?
C13 C18 C17 117.00(17) . . ?
N3 C12 C13 126.49(17) . . ?
N3 C12 H12 120.8(12) . . ?
C13 C12 H12 112.7(12) . . ?
N1 C8 C9 105.61(15) . . ?
N1 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
N1 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C8 110.83(15) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O3 C2 C3 119.29(19) . . ?
O3 C2 C1 119.94(18) . . ?
C3 C2 C1 120.7(2) . . ?
C5 C6 C1 120.23(19) . . ?
C5 C6 C7 119.1(2) . . ?
C1 C6 C7 120.63(17) . . ?
N2 C10 C11 109.46(15) . . ?
N2 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N1 C7 C6 123.33(18) . . ?
N1 C7 H7 117.1(14) . . ?
C6 C7 H7 119.4(14) . . ?
O4 C17 C16 118.6(2) . . ?
O4 C17 C18 120.48(19) . . ?
C16 C17 C18 120.6(2) . . ?
N3 C11 C10 108.45(14) . . ?
N3 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
N3 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 124.3(17) . . ?
C17 C16 H16 114.2(17) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 122.4(15) . . ?
C13 C14 H14 116.6(15) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 118.7(16) . . ?
C16 C15 H15 121.8(16) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 120.0(19) . . ?
C4 C3 H3 118.5(19) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 122.8(19) . . ?
C6 C5 H5 116.8(19) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120(2) . . ?
C3 C4 H4 120(2) . . ?
C20 C19 O3 112.5(2) . . ?
C20 C19 H19A 109.1 . . ?
O3 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
O3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22A C21 O4 119.8(8) . . ?
C22 C21 O4 110.7(5) . . ?
C22 C21 H21A 109.5 . . ?
O4 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.069

