#------------------------------------------------------------------------------
#$Date: 2019-11-03 12:23:22 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/82/4128250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4128250
loop_
_publ_author_name
'Drummond, Michael J.'
'Ford, Courtney L.'
'Gray, Danielle L.'
'Popescu, Codrina V.'
'Fout, Alison R.'
_publ_section_title
;
 Radical Rebound Hydroxylation Versus H-Atom Transfer in Non-Heme
 Iron(III)-Hydroxo Complexes: Reactivity and Structural Differentiation.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6639
_journal_page_last               6650
_journal_paper_doi               10.1021/jacs.9b01516
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C41 H47 Fe N7 O, C H2 Cl2'
_chemical_formula_sum            'C42 H49 Cl2 Fe N7 O'
_chemical_formula_weight         794.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1058(7)
_cell_length_b                   14.1272(4)
_cell_length_c                   13.1675(4)
_cell_measurement_reflns_used    33930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.52
_cell_volume                     4278.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-2014-7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         2.520
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9381.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1672
_exptl_crystal_id                dd66h
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 1 5) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0344
_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)+(0.0384P)²+9.0725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3814
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01516_si_001.cif
_cod_data_source_block           dd66h
_cod_database_code               4128250
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H44A,H44B} of C44, {H42A,H42B} of C42, {H43A,H43B} of C43,
   {H45A,H45B} of C45, {H41A,H41B} of C41
 At 1.5 times of:
  All O(H) groups, {H9A,H9B} of C9, {H7A,H7B} of C7
2.a Ternary CH refined with riding coordinates:
 C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C41(H41A,H41B), C44(H44A,H44B), C43(H43A,H43B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C4(H4), C31(H31), C32(H32), C34(H34), C2(H2),
 C33(H33), C2AA(H2AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Fe1 Fe 0.74484(2) 0.5000 0.67000(2) 0.00971(10) Uani 1 2 d S T P
Cl1 Cl 0.85318(3) 0.5000 1.14549(6) 0.03466(18) Uani 1 2 d S T P
Cl2 Cl 0.72780(4) 0.5000 1.03597(6) 0.0409(2) Uani 1 2 d S T P
O1 O 0.66512(7) 0.5000 0.70335(14) 0.0151(4) Uani 1 2 d S T P
H1 H 0.6642(9) 0.5498(15) 0.7378(17) 0.023 Uiso 1 1 d R . .
N1 N 0.82222(9) 0.5000 0.61189(16) 0.0133(4) Uani 1 2 d S T P
N2 N 0.78745(6) 0.60017(10) 0.78982(10) 0.0118(3) Uani 1 1 d . . .
N3 N 0.71339(6) 0.40048(10) 0.53556(11) 0.0136(3) Uani 1 1 d . . .
N4 N 0.66970(6) 0.67645(10) 0.79352(12) 0.0172(3) Uani 1 1 d . . .
C5 C 0.81823(11) 0.5000 0.50743(19) 0.0154(5) Uani 1 2 d S T P
C23 C 0.77537(7) 0.68284(12) 0.83529(13) 0.0138(3) Uani 1 1 d . . .
C20 C 0.84629(7) 0.58900(12) 0.82727(13) 0.0129(3) Uani 1 1 d . . .
C30 C 0.72312(7) 0.41109(12) 0.44060(13) 0.0157(4) Uani 1 1 d . . .
C21 C 0.87228(7) 0.66469(13) 0.89307(13) 0.0167(4) Uani 1 1 d . . .
H21 H 0.9126 0.6736 0.9274 0.020 Uiso 1 1 calc R . .
C22 C 0.82705(8) 0.72429(12) 0.89808(13) 0.0171(4) Uani 1 1 d . . .
H22 H 0.8306 0.7819 0.9367 0.020 Uiso 1 1 calc R . .
C24 C 0.71902(8) 0.71773(12) 0.83329(13) 0.0161(4) Uani 1 1 d . . .
H24 H 0.7181 0.7780 0.8648 0.019 Uiso 1 1 calc R . .
C1 C 0.87494(10) 0.5000 0.6856(2) 0.0145(5) Uani 1 2 d S T P
C8 C 0.75683(11) 0.5000 0.42549(19) 0.0173(5) Uani 1 2 d S T P
C6 C 0.87624(10) 0.5000 0.80300(19) 0.0134(5) Uani 1 2 d S T P
C4 C 0.86762(11) 0.5000 0.4738(2) 0.0201(5) Uani 1 2 d S T P
H4 H 0.8643 0.5000 0.4000 0.024 Uiso 1 2 calc RS T P
C7 C 0.93951(11) 0.5000 0.8763(2) 0.0203(5) Uani 1 2 d S T P
H7A H 0.9404(14) 0.5000 0.948(3) 0.031 Uiso 1 2 d RS T P
H7B H 0.9617(10) 0.5595(16) 0.8666(17) 0.031 Uiso 1 1 d R . .
C31 C 0.70294(8) 0.34488(14) 0.36018(14) 0.0217(4) Uani 1 1 d . . .
H31 H 0.7106 0.3529 0.2940 0.026 Uiso 1 1 calc R . .
C32 C 0.67170(8) 0.26736(14) 0.37621(15) 0.0232(4) Uani 1 1 d . . .
H32 H 0.6579 0.2215 0.3217 0.028 Uiso 1 1 calc R . .
C34 C 0.68281(8) 0.32542(13) 0.54999(14) 0.0184(4) Uani 1 1 d . . .
H34 H 0.6758 0.3183 0.6169 0.022 Uiso 1 1 calc R . .
C2 C 0.92551(11) 0.5000 0.6553(2) 0.0207(5) Uani 1 2 d S T P
H2 H 0.9625 0.5000 0.7077 0.025 Uiso 1 2 calc RS T P
C33 C 0.66081(8) 0.25769(13) 0.47270(15) 0.0222(4) Uani 1 1 d . . .
H33 H 0.6388 0.2058 0.4857 0.027 Uiso 1 1 calc R . .
C2AA C 0.92150(12) 0.5000 0.5489(2) 0.0235(6) Uani 1 2 d S T P
H2AA H 0.9557 0.5000 0.5273 0.028 Uiso 1 2 calc RS T P
C40 C 0.61787(8) 0.72858(14) 0.79762(16) 0.0235(4) Uani 1 1 d . . .
H40 H 0.6303 0.7817 0.8497 0.028 Uiso 1 1 calc R . .
C9 C 0.76243(14) 0.5000 0.3124(2) 0.0269(6) Uani 1 2 d S T P
H9A H 0.7845(11) 0.5570(18) 0.3017(19) 0.040 Uiso 1 1 d R . .
H9B H 0.7229(16) 0.5000 0.262(3) 0.040 Uiso 1 2 d RS T P
C45 C 0.58754(10) 0.77021(18) 0.68841(18) 0.0385(5) Uani 1 1 d . . .
H45A H 0.5779 0.7187 0.6351 0.046 Uiso 1 1 calc R . .
H45B H 0.6143 0.8145 0.6682 0.046 Uiso 1 1 calc R . .
C41 C 0.57721(9) 0.66428(18) 0.8347(2) 0.0375(5) Uani 1 1 d . . .
H41A H 0.5972 0.6407 0.9072 0.045 Uiso 1 1 calc R . .
H41B H 0.5665 0.6090 0.7866 0.045 Uiso 1 1 calc R . .
C11 C 0.79830(15) 0.5000 1.0226(2) 0.0329(7) Uani 1 2 d S T P
H11 H 0.8041(10) 0.5597(18) 0.9874(19) 0.040 Uiso 1 1 d R . .
C44 C 0.53173(10) 0.8228(2) 0.6872(2) 0.0506(7) Uani 1 1 d . . .
H44A H 0.5418 0.8797 0.7330 0.061 Uiso 1 1 calc R . .
H44B H 0.5114 0.8440 0.6138 0.061 Uiso 1 1 calc R . .
C43 C 0.49153(10) 0.7598(2) 0.7268(2) 0.0545(8) Uani 1 1 d . . .
H43A H 0.4575 0.7971 0.7307 0.065 Uiso 1 1 calc R . .
H43B H 0.4773 0.7075 0.6755 0.065 Uiso 1 1 calc R . .
C42 C 0.52196(10) 0.7188(2) 0.8352(2) 0.0524(7) Uani 1 1 d . . .
H42A H 0.4951 0.6756 0.8566 0.063 Uiso 1 1 calc R . .
H42B H 0.5325 0.7706 0.8881 0.063 Uiso 1 1 calc R . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0650
1.00 -1.00 1.00 0.0860
0.00 -1.00 -1.00 0.0370
0.00 1.00 1.00 0.0580
-1.00 0.00 0.00 0.0190
1.00 0.00 0.00 0.0290
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
O1 Fe1 N1 172.32(7) . .
O1 Fe1 N2 96.52(5) . .
O1 Fe1 N2 96.52(5) . 6_565
O1 Fe1 N3 92.96(5) . 6_565
O1 Fe1 N3 92.96(5) . .
N2 Fe1 N1 89.23(5) 6_565 .
N2 Fe1 N1 89.23(5) . .
N2 Fe1 N2 82.82(7) . 6_565
N2 Fe1 N3 98.27(5) . 6_565
N2 Fe1 N3 98.27(5) 6_565 .
N2 Fe1 N3 170.28(5) 6_565 6_565
N2 Fe1 N3 170.28(5) . .
N3 Fe1 N1 81.14(5) . .
N3 Fe1 N1 81.14(5) 6_565 .
N3 Fe1 N3 79.03(7) 6_565 .
Fe1 O1 H1 106.7(15) . .
C5 N1 Fe1 122.74(16) . .
C1 N1 Fe1 117.44(16) . .
C1 N1 C5 119.8(2) . .
C23 N2 Fe1 139.57(11) . .
C20 N2 Fe1 114.07(11) . .
C20 N2 C23 105.79(14) . .
C30 N3 Fe1 124.01(12) . .
C34 N3 Fe1 117.54(11) . .
C34 N3 C30 118.45(15) . .
C24 N4 C40 116.84(15) . .
N1 C5 C8 118.1(2) . .
N1 C5 C4 121.2(2) . .
C4 C5 C8 120.6(2) . .
N2 C23 C22 110.08(15) . .
N2 C23 C24 127.01(15) . .
C22 C23 C24 122.41(16) . .
N2 C20 C21 111.07(15) . .
N2 C20 C6 121.60(15) . .
C21 C20 C6 127.21(16) . .
N3 C30 C8 117.08(16) . .
N3 C30 C31 120.97(17) . .
C31 C30 C8 121.94(17) . .
C20 C21 H21 126.9 . .
C22 C21 C20 106.19(15) . .
C22 C21 H21 126.9 . .
C23 C22 H22 126.6 . .
C21 C22 C23 106.83(15) . .
C21 C22 H22 126.6 . .
N4 C24 C23 127.22(16) . .
N4 C24 H24 116.4 . .
C23 C24 H24 116.4 . .
N1 C1 C6 117.0(2) . .
N1 C1 C2 120.8(2) . .
C2 C1 C6 122.2(2) . .
C30 C8 C5 109.94(13) . .
C30 C8 C5 109.94(13) 6_565 .
C30 C8 C30 109.21(19) . 6_565
C9 C8 C5 109.4(2) . .
C9 C8 C30 109.15(13) . .
C9 C8 C30 109.15(13) . 6_565
C20 C6 C20 110.49(19) 6_565 .
C20 C6 C1 109.94(12) 6_565 .
C20 C6 C1 109.94(12) . .
C20 C6 C7 108.03(13) 6_565 .
C20 C6 C7 108.03(13) . .
C1 C6 C7 110.4(2) . .
C5 C4 H4 120.5 . .
C2AA C4 C5 119.0(2) . .
C2AA C4 H4 120.5 . .
C6 C7 H7A 111(2) . .
C6 C7 H7B 112.2(12) . .
H7A C7 H7B 105.7(16) . .
C30 C31 H31 120.0 . .
C32 C31 C30 120.06(17) . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.6 . .
C33 C32 C31 118.84(17) . .
C33 C32 H32 120.6 . .
N3 C34 H34 118.3 . .
N3 C34 C33 123.43(17) . .
C33 C34 H34 118.3 . .
C1 C2 H2 120.3 . .
C2AA C2 C1 119.4(2) . .
C2AA C2 H2 120.3 . .
C32 C33 C34 118.24(18) . .
C32 C33 H33 120.9 . .
C34 C33 H33 120.9 . .
C4 C2AA H2AA 120.2 . .
C2 C2AA C4 119.7(2) . .
C2 C2AA H2AA 120.2 . .
N4 C40 H40 108.6 . .
N4 C40 C45 109.46(16) . .
N4 C40 C41 110.51(17) . .
C45 C40 H40 108.6 . .
C41 C40 H40 108.6 . .
C41 C40 C45 111.13(18) . .
C8 C9 H9A 110.0(14) . .
C8 C9 H9B 108(2) . .
H9A C9 H9B 110.6(17) . .
C40 C45 H45A 109.3 . .
C40 C45 H45B 109.3 . .
C40 C45 C44 111.64(19) . .
H45A C45 H45B 108.0 . .
C44 C45 H45A 109.3 . .
C44 C45 H45B 109.3 . .
C40 C41 H41A 109.6 . .
C40 C41 H41B 109.6 . .
C40 C41 C42 110.1(2) . .
H41A C41 H41B 108.2 . .
C42 C41 H41A 109.6 . .
C42 C41 H41B 109.6 . .
Cl1 C11 Cl2 113.04(17) . .
Cl1 C11 H11 105.0(14) . .
Cl2 C11 H11 108.7(14) . .
C45 C44 H44A 109.4 . .
C45 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C43 C44 C45 111.1(2) . .
C43 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
C44 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C42 C43 C44 111.7(2) . .
C42 C43 H43A 109.3 . .
C42 C43 H43B 109.3 . .
C41 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 C41 111.3(2) . .
C43 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.0954(17) .
Fe1 N1 2.218(2) .
Fe1 N2 2.1394(14) .
Fe1 N2 2.1394(14) 6_565
Fe1 N3 2.2095(14) .
Fe1 N3 2.2094(14) 6_565
Cl1 C11 1.757(3) .
Cl2 C11 1.760(3) .
O1 H1 0.84(2) .
N1 C5 1.350(3) .
N1 C1 1.348(3) .
N2 C23 1.383(2) .
N2 C20 1.364(2) .
N3 C30 1.348(2) .
N3 C34 1.337(2) .
N4 C24 1.286(2) .
N4 C40 1.465(2) .
C5 C8 1.549(3) .
C5 C4 1.389(4) .
C23 C22 1.401(2) .
C23 C24 1.438(2) .
C20 C21 1.401(2) .
C20 C6 1.530(2) .
C30 C8 1.541(2) .
C30 C31 1.387(3) .
C21 H21 0.9500 .
C21 C22 1.395(3) .
C22 H22 0.9500 .
C24 H24 0.9500 .
C1 C6 1.537(3) .
C1 C2 1.391(4) .
C8 C30 1.541(2) 6_565
C8 C9 1.535(3) .
C6 C20 1.530(2) 6_565
C6 C7 1.542(3) .
C4 H4 0.9500 .
C4 C2AA 1.377(4) .
C7 H7A 0.94(3) .
C7 H7B 1.03(2) .
C31 H31 0.9500 .
C31 C32 1.381(3) .
C32 H32 0.9500 .
C32 C33 1.379(3) .
C34 H34 0.9500 .
C34 C33 1.382(3) .
C2 H2 0.9500 .
C2 C2AA 1.375(4) .
C33 H33 0.9500 .
C2AA H2AA 0.9500 .
C40 H40 1.0000 .
C40 C45 1.523(3) .
C40 C41 1.520(3) .
C9 H9A 1.00(3) .
C9 H9B 0.99(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C44 1.533(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.540(3) .
C11 H11 0.99(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C43 1.518(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C42 1.511(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
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
O1 H1 N4 0.84(2) 1.92(2) 2.7490(16) 167(2)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 -0.358 330.7 73.0
2 0.500 0.500 0.368 330.7 73.0
