# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1942914'
loop_
_audit_author_name
_audit_author_address
'Francielli Sousa Santana'
;Universidade Federal do Parana
Brazil
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for C13 --C14 . 8.5 s.u.
RESPONSE: the single crystal has severe disorders about the end 
of the long-chain mainly from C14 to O1 atom. This B alert arises 
due to the contamination of the anisotropic displacement parameters
with the thermal motion of the long carbonic chain. The low-
temperature experiment leads to a worse result, therefore the room 
temperature data were chosen.
;
_vrf_PLAT241_shelx               
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C6 Check
RESPONSE: this alert arises due to the contamination of the 
anisotropic displacement parameters with the evident effect of
thermal motion of the end of the long carbonic chain. Beyond this,
the crystal packing leads the N7 atom to be on a special position
carrying with it the whole organic chain. The methylenic C6 atom,
which is bind to N7 atom, is a few veers away from the special
position and also feels the effect of the thermal motion of
the carbonic chain.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of C13 Check
RESPONSE: this alert arises due to the contamination of the anisotropic displacement parameters with the evident effect of thermal motion
of the end of the long carbonic chain. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Fe(C22H33N3O)Cl3]'
_chemical_formula_moiety         'C22 H33 Cl3 Fe N3 O'
_chemical_formula_sum            'C22 H33 Cl3 Fe N3 O'
_chemical_formula_weight         517.71

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.0933(5)
_cell_length_b                   18.9340(9)
_cell_length_c                   12.1126(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2544.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      27.74
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.926
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            56414
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.673
_diffrn_reflns_theta_max         27.937
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3189
_reflns_number_gt                2920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.996

_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       'Bruker APEX3 (2015)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_refine_special_details          'refinement about disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.3435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3189
_refine_ls_number_parameters     163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_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
Fe Fe 0.500000 0.62924(3) 0.39524(5) 0.03646(16) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.74569(7) 0.34898(14) 0.0598(3) Uani 1 2 d S T P . .
Cl2 Cl 0.34184(8) 0.59582(5) 0.28478(7) 0.0542(2) Uani 1 1 d . . . . .
N1 N 0.6266(3) 0.64500(15) 0.5319(2) 0.0444(6) Uani 1 1 d . . . . .
C1 C 0.6568(4) 0.58730(19) 0.5899(3) 0.0521(8) Uani 1 1 d . . . . .
C2 C 0.7340(4) 0.5890(2) 0.6778(4) 0.0646(11) Uani 1 1 d . . . . .
H2 H 0.753565 0.547759 0.715372 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7823(5) 0.6526(3) 0.7101(4) 0.0764(13) Uani 1 1 d . . . . .
H3 H 0.834655 0.655188 0.769848 0.092 Uiso 1 1 calc R U . . .
C4 C 0.7514(5) 0.7122(3) 0.6520(4) 0.0747(13) Uani 1 1 d . . . . .
H4 H 0.782918 0.755859 0.672212 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6738(4) 0.7070(2) 0.5641(3) 0.0597(10) Uani 1 1 d . . . . .
H5 H 0.653272 0.747792 0.525569 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6097(6) 0.5184(2) 0.5475(5) 0.097(2) Uani 1 1 d . . . . .
H6A H 0.672240 0.496270 0.503505 0.116 Uiso 1 1 calc R U . . .
H6B H 0.594031 0.487814 0.610110 0.116 Uiso 1 1 calc R U . . .
N7 N 0.500000 0.52259(19) 0.4808(3) 0.0406(8) Uani 1 2 d S T P . .
C8 C 0.500000 0.4606(2) 0.4042(5) 0.0447(9) Uani 1 2 d S T P . .
H8A H 0.570470 0.463917 0.357047 0.054 Uiso 0.5 1 calc R U P . .
H8B H 0.429530 0.463917 0.357047 0.054 Uiso 0.5 1 calc R U P . .
C10 C 0.500000 0.3278(3) 0.3850(7) 0.085(2) Uani 1 2 d S T P . .
H10A H 0.429838 0.332021 0.337666 0.102 Uiso 0.5 1 calc R U P . .
H10B H 0.570162 0.332021 0.337666 0.102 Uiso 0.5 1 calc R U P . .
C9 C 0.500000 0.3891(3) 0.4579(5) 0.075(2) Uani 1 2 d S T P . .
H9A H 0.570410 0.386027 0.505187 0.090 Uiso 0.5 1 calc R U P . .
H9B H 0.429590 0.386027 0.505187 0.090 Uiso 0.5 1 calc R U P . .
C11 C 0.500000 0.2565(3) 0.4282(7) 0.085(2) Uani 1 2 d S T P . .
H11A H 0.569870 0.253649 0.476191 0.102 Uiso 0.5 1 calc R U P . .
H11B H 0.430130 0.253649 0.476191 0.102 Uiso 0.5 1 calc R U P . .
C12 C 0.500000 0.1936(4) 0.3675(14) 0.135(5) Uani 1 2 d S T P . .
H12A H 0.570158 0.194968 0.319784 0.163 Uiso 0.5 1 calc R U P . .
H12B H 0.429842 0.194968 0.319784 0.163 Uiso 0.5 1 calc R U P . .
C13 C 0.500000 0.1224(4) 0.4235(16) 0.136(6) Uani 1 2 d S T P . .
H13A H 0.569835 0.122661 0.471713 0.163 Uiso 0.5 1 calc R U P . .
H13B H 0.430165 0.122661 0.471713 0.163 Uiso 0.5 1 calc R U P . .
C14 C 0.500000 0.0618(7) 0.378(2) 0.237(13) Uani 1 2 d S T P . .
H14A H 0.569717 0.062135 0.329914 0.284 Uiso 0.5 1 calc R U P . .
H14B H 0.430283 0.062135 0.329914 0.284 Uiso 0.5 1 calc R U P . .
C15 C 0.500000 -0.0045(7) 0.4251(18) 0.233(11) Uani 1 2 d S T P . .
H15A H 0.430625 -0.026753 0.390986 0.279 Uiso 0.5 1 calc R U P . .
H15B H 0.569375 -0.026753 0.390986 0.279 Uiso 0.5 1 calc R U P . .
C16 C 0.500000 -0.0311(9) 0.5227(18) 0.216(11) Uani 1 2 d S T P . .
C17 C 0.549(2) -0.1020(9) 0.5477(17) 0.131(7) Uani 0.5 1 d . . P . .
O1 O 0.678(2) -0.1116(8) 0.5531(14) 0.185(8) Uani 0.5 1 d . . P . .


_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
Fe N1 2.191(3) . ?
Fe N1 2.191(3) 4_655 ?
Fe N7 2.270(4) . ?
Fe Cl1 2.2750(13) . ?
Fe Cl2 2.2954(9) 4_655 ?
Fe Cl2 2.2954(9) . ?
N1 C1 1.342(5) . ?
N1 C5 1.344(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.496(5) . ?
C2 C3 1.373(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 N7 1.463(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N7 C8 1.497(6) . ?
C8 C9 1.502(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.448(9) . ?
C10 C9 1.459(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.399(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.510(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.27(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.377(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.29(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.48(2) . ?
C16 C17 1.48(2) 4_655 ?
C17 C17 1.08(5) 4_655 ?
C17 O1 1.45(3) . ?

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
N1 Fe N1 79.73(16) . 4_655 ?
N1 Fe N7 77.07(10) . . ?
N1 Fe N7 77.07(10) 4_655 . ?
N1 Fe Cl1 93.10(8) . . ?
N1 Fe Cl1 93.10(8) 4_655 . ?
N7 Fe Cl1 167.09(10) . . ?
N1 Fe Cl2 89.31(9) . 4_655 ?
N1 Fe Cl2 165.42(8) 4_655 4_655 ?
N7 Fe Cl2 91.20(7) . 4_655 ?
Cl1 Fe Cl2 97.10(4) . 4_655 ?
N1 Fe Cl2 165.42(8) . . ?
N1 Fe Cl2 89.31(9) 4_655 . ?
N7 Fe Cl2 91.20(7) . . ?
Cl1 Fe Cl2 97.10(4) . . ?
Cl2 Fe Cl2 99.70(5) 4_655 . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Fe 116.4(2) . . ?
C5 N1 Fe 126.0(3) . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 C6 116.3(3) . . ?
C2 C1 C6 120.5(4) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N7 C6 C1 115.7(4) . . ?
N7 C6 H6A 108.4 . . ?
C1 C6 H6A 108.4 . . ?
N7 C6 H6B 108.4 . . ?
C1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C6 N7 C6 112.6(6) 4_655 . ?
C6 N7 C8 107.5(3) 4_655 . ?
C6 N7 C8 107.5(3) . . ?
C6 N7 Fe 107.5(2) 4_655 . ?
C6 N7 Fe 107.5(2) . . ?
C8 N7 Fe 114.5(3) . . ?
N7 C8 C9 116.0(4) . . ?
N7 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N7 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10A 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C11 C10 H10B 106.9 . . ?
C9 C10 H10B 106.9 . . ?
H10A C10 H10B 106.7 . . ?
C10 C9 C8 117.0(6) . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C12 C11 C10 127.1(9) . . ?
C12 C11 H11A 105.5 . . ?
C10 C11 H11A 105.5 . . ?
C12 C11 H11B 105.5 . . ?
C10 C11 H11B 105.5 . . ?
H11A C11 H11B 106.1 . . ?
C11 C12 C13 121.6(14) . . ?
C11 C12 H12A 106.9 . . ?
C13 C12 H12A 106.9 . . ?
C11 C12 H12B 106.9 . . ?
C13 C12 H12B 106.9 . . ?
H12A C12 H12B 106.7 . . ?
C14 C13 C12 128(2) . . ?
C14 C13 H13A 105.4 . . ?
C12 C13 H13A 105.4 . . ?
C14 C13 H13B 105.4 . . ?
C12 C13 H13B 105.4 . . ?
H13A C13 H13B 106.0 . . ?
C13 C14 C15 130(3) . . ?
C13 C14 H14A 104.7 . . ?
C15 C14 H14A 104.7 . . ?
C13 C14 H14B 104.7 . . ?
C15 C14 H14B 104.7 . . ?
H14A C14 H14B 105.7 . . ?
C16 C15 C14 137(2) . . ?
C16 C15 H15A 102.8 . . ?
C14 C15 H15A 102.8 . . ?
C16 C15 H15B 102.8 . . ?
C14 C15 H15B 102.8 . . ?
H15A C15 H15B 105.0 . . ?
C15 C16 C17 123.1(19) . . ?
C15 C16 C17 123.1(19) . 4_655 ?
C17 C16 C17 42.7(18) . 4_655 ?
C17 C17 O1 172.3(10) 4_655 . ?
C17 C17 C16 68.6(9) 4_655 . ?
O1 C17 C16 119.0(16) . . ?

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
C5 N1 C1 C2 -1.0(6) . . . . ?
Fe N1 C1 C2 -179.4(4) . . . . ?
C5 N1 C1 C6 -176.0(5) . . . . ?
Fe N1 C1 C6 5.6(6) . . . . ?
N1 C1 C2 C3 0.8(8) . . . . ?
C6 C1 C2 C3 175.6(6) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C1 N1 C5 C4 0.8(6) . . . . ?
Fe N1 C5 C4 179.0(4) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
N1 C1 C6 N7 -24.9(8) . . . . ?
C2 C1 C6 N7 160.1(5) . . . . ?
C1 C6 N7 C6 -88.8(6) . . . 4_655 ?
C1 C6 N7 C8 153.1(5) . . . . ?
C1 C6 N7 Fe 29.4(6) . . . . ?
C6 N7 C8 C9 -60.7(3) 4_655 . . . ?
C6 N7 C8 C9 60.7(3) . . . . ?
Fe N7 C8 C9 180.000(1) . . . . ?
C11 C10 C9 C8 180.000(2) . . . . ?
N7 C8 C9 C10 180.000(2) . . . . ?
C9 C10 C11 C12 180.000(2) . . . . ?
C10 C11 C12 C13 180.000(3) . . . . ?
C11 C12 C13 C14 180.000(3) . . . . ?
C12 C13 C14 C15 180.000(3) . . . . ?
C13 C14 C15 C16 0.000(6) . . . . ?
C14 C15 C16 C17 -154.2(12) . . . . ?
C14 C15 C16 C17 154.2(12) . . . 4_655 ?
C15 C16 C17 C17 -104.7(12) . . . 4_655 ?
C15 C16 C17 O1 76(2) . . . . ?
C17 C16 C17 O1 -178.9(15) 4_655 . . . ?

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
C6 H6B Cl2 0.97 2.74 3.637(5) 154.6 2_665 yes

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       biological
