# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_p0117_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1998387'
loop_
_audit_author_name
_audit_author_address
'JACKSON resende'
;Universidade Federal do Mato Grosso
Brazil
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H50 Cl2 Fe2 N6 O5, 2(Cl), 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C54 H66 Cl4 Fe2 N6 O9'
_chemical_formula_weight         1196.62
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.292(5)
_cell_length_b                   19.974(9)
_cell_length_c                   12.365(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.669(18)
_cell_angle_gamma                90
_cell_volume                     2840(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.203
_cell_measurement_theta_min      2.302
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.8152
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3895
_reflns_number_total             5188
_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       ' APEX3, (Bruker, 2017)'
_computing_data_collection       ' APEX3, (Bruker, 2017)'
_computing_data_reduction        ' APEX3, (Bruker, 2017)'
_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         0.555
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.080
_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)+(0.0365P)²+3.1871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1106
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 C12-H2
 1.895337 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C12(H12)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B), C26(H26A,H26B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C9(H9), C19(H19), C16(H16), C22(H22), C25(H25), C4(H4), C3(H3),
 C18(H18), C17(H17), C8(H8), C24(H24), C23(H23), C7(H7), C6(H6)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
3.f Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08542(4) 0.42585(2) 0.51115(4) 0.03406(13) Uani 1 1 d . . . . .
Cl1 Cl -0.03527(8) 0.35443(4) 0.38012(8) 0.0517(2) Uani 1 1 d . . . . .
Cl2 Cl -0.03248(11) 0.12741(6) 0.47332(10) 0.0782(3) Uani 1 1 d . . . . .
O1 O 0.000000 0.500000 0.500000 0.0378(7) Uani 1 2 d S T P . .
O2 O 0.21128(19) 0.34288(11) 0.5565(2) 0.0437(5) Uani 1 1 d D . . . .
H2 H 0.196(3) 0.3020(7) 0.540(2) 0.066 Uiso 1 1 d DR . . . .
O3 O 0.4436(2) 0.31099(13) 0.5842(2) 0.0524(6) Uani 1 1 d . . . . .
N3 N 0.1808(2) 0.46610(13) 0.4097(2) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.0633(2) 0.40182(13) 0.6712(2) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.2426(2) 0.46927(13) 0.6406(2) 0.0382(6) Uani 1 1 d . . . . .
C21 C 0.2605(3) 0.51235(16) 0.4632(3) 0.0447(8) Uani 1 1 d . . . . .
O4 O 0.1788(3) 0.21563(14) 0.5033(3) 0.0833(9) Uani 1 1 d . . . . .
H4A H 0.116770 0.196444 0.492061 0.125 Uiso 1 1 calc GR . . . .
C10 C 0.5737(3) 0.28830(17) 0.4881(3) 0.0436(8) Uani 1 1 d . . . . .
C1 C 0.5429(3) 0.27836(16) 0.5874(3) 0.0415(8) Uani 1 1 d . . . . .
C20 C 0.2692(3) 0.52929(16) 0.5844(3) 0.0457(8) Uani 1 1 d . . . . .
H20A H 0.347115 0.544950 0.628130 0.055 Uiso 1 1 calc R . . . .
H20B H 0.214888 0.564818 0.582786 0.055 Uiso 1 1 calc R . . . .
C14 C 0.2130(3) 0.48639(18) 0.7425(3) 0.0492(9) Uani 1 1 d . . . . .
H14A H 0.177365 0.530384 0.731722 0.059 Uiso 1 1 calc R . . . .
H14B H 0.283697 0.488249 0.810030 0.059 Uiso 1 1 calc R . . . .
C2 C 0.6093(3) 0.24035(18) 0.6773(3) 0.0496(9) Uani 1 1 d . . . . .
H2A H 0.587039 0.233260 0.740822 0.060 Uiso 1 1 calc R . . . .
C9 C 0.5036(3) 0.3264(2) 0.3917(3) 0.0575(10) Uani 1 1 d . . . . .
H9 H 0.435909 0.346471 0.393202 0.069 Uiso 1 1 calc R . . . .
C15 C 0.1309(3) 0.43613(17) 0.7631(3) 0.0451(8) Uani 1 1 d . . . . .
C11 C 0.4040(3) 0.30253(19) 0.6788(3) 0.0501(9) Uani 1 1 d . . . . .
H11A H 0.466918 0.311669 0.750963 0.060 Uiso 1 1 calc R . . . .
H11B H 0.378457 0.256742 0.680825 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3050(3) 0.34977(18) 0.6646(3) 0.0492(9) Uani 1 1 d D . . . .
H12 H 0.275290 0.342076 0.727358 0.059 Uiso 1 1 calc R . . . .
C19 C -0.0160(3) 0.35937(18) 0.6830(3) 0.0518(9) Uani 1 1 d . . . . .
H19 H -0.062024 0.335220 0.618914 0.062 Uiso 1 1 calc R . . . .
C16 C 0.1219(4) 0.4274(2) 0.8704(3) 0.0609(10) Uani 1 1 d . . . . .
H16 H 0.170983 0.450401 0.934480 0.073 Uiso 1 1 calc R . . . .
C13 C 0.3421(3) 0.42134(17) 0.6680(3) 0.0476(8) Uani 1 1 d . . . . .
H13A H 0.397409 0.431311 0.744372 0.057 Uiso 1 1 calc R . . . .
H13B H 0.381189 0.427650 0.612959 0.057 Uiso 1 1 calc R . . . .
C5 C 0.6778(3) 0.25910(19) 0.4858(3) 0.0546(10) Uani 1 1 d . . . . .
C22 C 0.3286(4) 0.5419(2) 0.4077(4) 0.0650(11) Uani 1 1 d . . . . .
H22 H 0.383909 0.573747 0.446059 0.078 Uiso 1 1 calc R . . . .
C25 C 0.1673(3) 0.4493(2) 0.3009(3) 0.0567(10) Uani 1 1 d . . . . .
H25 H 0.111357 0.417603 0.263243 0.068 Uiso 1 1 calc R . . . .
C4 C 0.7465(3) 0.2208(2) 0.5814(4) 0.0650(11) Uani 1 1 d . . . . .
H4 H 0.815476 0.201664 0.581148 0.078 Uiso 1 1 calc R . . . .
C3 C 0.7128(3) 0.2117(2) 0.6732(4) 0.0625(11) Uani 1 1 d . . . . .
H3 H 0.758812 0.185906 0.735113 0.075 Uiso 1 1 calc R . . . .
C18 C -0.0318(4) 0.3502(2) 0.7868(4) 0.0655(11) Uani 1 1 d . . . . .
H18 H -0.089261 0.321633 0.792521 0.079 Uiso 1 1 calc R . . . .
C17 C 0.0391(4) 0.3841(2) 0.8809(4) 0.0733(13) Uani 1 1 d . . . . .
H17 H 0.031473 0.377946 0.952452 0.088 Uiso 1 1 calc R . . . .
C8 C 0.5349(4) 0.3337(2) 0.2969(4) 0.0734(13) Uani 1 1 d . . . . .
H8 H 0.487969 0.358287 0.233745 0.088 Uiso 1 1 calc R . . . .
C24 C 0.2327(4) 0.4771(2) 0.2427(4) 0.0739(13) Uani 1 1 d . . . . .
H24 H 0.221605 0.464176 0.167352 0.089 Uiso 1 1 calc R . . . .
C23 C 0.3147(4) 0.5242(2) 0.2971(4) 0.0768(13) Uani 1 1 d . . . . .
H23 H 0.359948 0.543825 0.259332 0.092 Uiso 1 1 calc R . . . .
C7 C 0.6373(5) 0.3045(3) 0.2944(4) 0.0859(16) Uani 1 1 d . . . . .
H7 H 0.657693 0.309325 0.229182 0.103 Uiso 1 1 calc R . . . .
C26 C 0.2493(4) 0.1762(2) 0.4585(4) 0.0784(13) Uani 1 1 d . . . . .
H26A H 0.306210 0.204874 0.443730 0.094 Uiso 1 1 calc R . . . .
H26B H 0.200877 0.156845 0.385433 0.094 Uiso 1 1 calc R . . . .
C6 C 0.7070(4) 0.2691(2) 0.3862(4) 0.0760(14) Uani 1 1 d . . . . .
H6 H 0.775776 0.250935 0.383626 0.091 Uiso 1 1 calc R . . . .
C27 C 0.3115(5) 0.1210(3) 0.5390(5) 0.0955(16) Uani 1 1 d . . . . .
H27A H 0.355597 0.094974 0.503750 0.143 Uiso 1 1 calc GR . . . .
H27B H 0.255684 0.092772 0.554869 0.143 Uiso 1 1 calc GR . . . .
H27C H 0.362972 0.139962 0.609999 0.143 Uiso 1 1 calc GR . . . .
O1W O 0.4049(5) 0.4994(2) 0.0891(5) 0.1361(17) Uani 1 1 d . . . . .
H1WA H 0.422193 0.463422 0.062165 0.204 Uiso 1 1 d G . . . .
H1WB H 0.434707 0.530229 0.061166 0.204 Uiso 1 1 d G . . . .


_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 2.2725(11) . ?
Fe1 O1 1.7924(8) . ?
Fe1 O2 2.201(2) . ?
Fe1 N3 2.152(3) . ?
Fe1 N2 2.144(3) . ?
Fe1 N1 2.205(3) . ?
O2 H2 0.845(10) . ?
O2 C12 1.430(4) . ?
O3 C1 1.372(4) . ?
O3 C11 1.427(4) . ?
N3 C21 1.339(4) . ?
N3 C25 1.338(4) . ?
N2 C15 1.337(4) . ?
N2 C19 1.338(4) . ?
N1 C20 1.479(4) . ?
N1 C14 1.471(4) . ?
N1 C13 1.494(4) . ?
C21 C20 1.503(5) . ?
C21 C22 1.387(5) . ?
O4 H4A 0.8200 . ?
O4 C26 1.420(5) . ?
C10 C1 1.420(5) . ?
C10 C9 1.420(5) . ?
C10 C5 1.416(5) . ?
C1 C2 1.356(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.508(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.412(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(6) . ?
C15 C16 1.380(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.500(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.496(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 C4 1.412(6) . ?
C5 C6 1.413(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.371(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(6) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.362(6) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.398(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.355(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.501(6) . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O1W H1WA 0.8494 . ?
O1W H1WB 0.8502 . ?

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 Cl1 104.28(4) . . ?
O1 Fe1 O2 169.10(6) . . ?
O1 Fe1 N3 94.09(8) . . ?
O1 Fe1 N2 89.67(7) . . ?
O1 Fe1 N1 94.03(7) . . ?
O2 Fe1 Cl1 86.11(7) . . ?
O2 Fe1 N1 75.76(9) . . ?
N3 Fe1 Cl1 99.88(8) . . ?
N3 Fe1 O2 87.22(10) . . ?
N3 Fe1 N1 76.00(10) . . ?
N2 Fe1 Cl1 104.70(8) . . ?
N2 Fe1 O2 84.42(9) . . ?
N2 Fe1 N3 153.38(11) . . ?
N2 Fe1 N1 77.45(10) . . ?
N1 Fe1 Cl1 161.52(7) . . ?
Fe1 O1 Fe1 180.00(2) . 3_566 ?
Fe1 O2 H2 126(2) . . ?
C12 O2 Fe1 115.34(18) . . ?
C12 O2 H2 110.4(17) . . ?
C1 O3 C11 118.5(2) . . ?
C21 N3 Fe1 115.1(2) . . ?
C25 N3 Fe1 126.3(2) . . ?
C25 N3 C21 118.6(3) . . ?
C15 N2 Fe1 115.3(2) . . ?
C15 N2 C19 119.3(3) . . ?
C19 N2 Fe1 125.3(2) . . ?
C20 N1 Fe1 105.10(19) . . ?
C20 N1 C13 109.1(3) . . ?
C14 N1 Fe1 107.14(19) . . ?
C14 N1 C20 112.1(3) . . ?
C14 N1 C13 112.6(3) . . ?
C13 N1 Fe1 110.47(19) . . ?
N3 C21 C20 115.5(3) . . ?
N3 C21 C22 120.9(3) . . ?
C22 C21 C20 123.6(3) . . ?
C26 O4 H4A 109.5 . . ?
C1 C10 C9 122.2(3) . . ?
C5 C10 C1 118.6(3) . . ?
C5 C10 C9 119.2(3) . . ?
O3 C1 C10 114.5(3) . . ?
C2 C1 O3 124.2(3) . . ?
C2 C1 C10 121.3(3) . . ?
N1 C20 C21 109.6(3) . . ?
N1 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
N1 C14 C15 111.9(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
N2 C15 C14 116.7(3) . . ?
N2 C15 C16 121.1(3) . . ?
C16 C15 C14 122.1(3) . . ?
O3 C11 H11A 109.9 . . ?
O3 C11 H11B 109.9 . . ?
O3 C11 C12 109.0(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O2 C12 C11 113.7(3) . . ?
O2 C12 H12 108.8 . . ?
O2 C12 C13 104.8(3) . . ?
C11 C12 H12 108.8 . . ?
C13 C12 C11 111.8(3) . . ?
C13 C12 H12 108.8 . . ?
N2 C19 H19 118.8 . . ?
N2 C19 C18 122.3(4) . . ?
C18 C19 H19 118.8 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
N1 C13 C12 112.9(3) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C4 C5 C10 119.0(3) . . ?
C4 C5 C6 123.0(4) . . ?
C6 C5 C10 118.0(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
N3 C25 H25 118.7 . . ?
N3 C25 C24 122.5(4) . . ?
C24 C25 H25 118.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.2(4) . . ?
C17 C18 H18 120.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
O4 C26 H26A 109.0 . . ?
O4 C26 H26B 109.0 . . ?
O4 C26 C27 112.7(4) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
