#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:43:40 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707356.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_7707356
loop_
_publ_author_name
'Wang, Kuiyuan'
'Prior, Timothy J.'
'Hughes, David L.'
'Arbaoui, Abdessamad'
'Redshaw, Carl'
_publ_section_title
;
 Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from
 the dianilines
 [(2-NH₂C₆H₄)₂X] (X =
 CH₂CH₂, O): structural studies and ROP capability
 towards cyclic esters.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8057
_journal_page_last               8069
_journal_paper_doi               10.1039/d1dt00711d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H52 Br Fe N4 O2, Br, 5.5[CH3CN]'
_chemical_formula_sum            'C52 H52 Br2 Fe N4 O2'
_chemical_formula_weight         980.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-04-28 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.484(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2077(6)
_cell_length_b                   27.6241(9)
_cell_length_c                   15.1579(8)
_cell_measurement_reflns_used    16199
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      2.148
_cell_measurement_theta_min      27.526
_cell_volume                     5496.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47911
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.097
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.55484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         12466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0668
_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)+(0.0724P)²+20.1735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             12466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00711d2.cif
_cod_data_source_block           ferop3
_cod_depositor_comments
'Adding full bibliography for 7707347--7707359.cif.'
_cod_database_code               7707356
_shelx_shelxl_version_number     2018/3
_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   0.983
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C44(H44A,H44B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C29(H29), C31(H31), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), N2(H2), N3(H3A)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 496 electrons were 
found in a volume of 1544Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[CH3CN] per Asymmetric Unit 
which account for 484 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
C1 C 0.1596(3) 0.44437(15) 0.5112(3) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.0778(3) 0.45509(16) 0.4237(3) 0.0263(9) Uani 1 1 d . . . . .
C3 C 0.0362(3) 0.41876(17) 0.3544(3) 0.0304(10) Uani 1 1 d . . . . .
H3 H -0.019398 0.426832 0.297100 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0727(3) 0.37198(16) 0.3663(3) 0.0273(9) Uani 1 1 d . . . . .
C5 C 0.1576(3) 0.36304(15) 0.4501(3) 0.0283(10) Uani 1 1 d . . . . .
H5 H 0.186597 0.331548 0.459240 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2022(3) 0.39759(15) 0.5212(3) 0.0259(9) Uani 1 1 d . . . . .
C7 C 0.0270(4) 0.33132(17) 0.2952(4) 0.0337(10) Uani 1 1 d . . . . .
C8 C -0.0538(5) 0.3507(2) 0.2019(4) 0.0569(17) Uani 1 1 d . . . . .
H8A H -0.111187 0.364015 0.214809 0.085 Uiso 1 1 calc R U . . .
H8B H -0.077837 0.324300 0.155531 0.085 Uiso 1 1 calc R U . . .
H8C H -0.023781 0.376222 0.175989 0.085 Uiso 1 1 calc R U . . .
C9 C -0.0234(4) 0.29399(17) 0.3370(4) 0.0366(11) Uani 1 1 d . . . . .
H9A H 0.028406 0.278612 0.392707 0.055 Uiso 1 1 calc R U . . .
H9B H -0.057131 0.269318 0.288754 0.055 Uiso 1 1 calc R U . . .
H9C H -0.073998 0.310042 0.356364 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1103(5) 0.3061(2) 0.2710(4) 0.0502(15) Uani 1 1 d . . . . .
H10A H 0.148648 0.330390 0.251158 0.075 Uiso 1 1 calc R U . . .
H10B H 0.078981 0.283017 0.218937 0.075 Uiso 1 1 calc R U . . .
H10C H 0.156649 0.288928 0.327436 0.075 Uiso 1 1 calc R U . . .
C11 C 0.2960(3) 0.38361(16) 0.5989(3) 0.0255(9) Uani 1 1 d . . . . .
H11 H 0.318348 0.351270 0.598024 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4435(3) 0.38808(15) 0.7336(3) 0.0235(9) Uani 1 1 d . . . . .
C13 C 0.5356(3) 0.40143(17) 0.7275(4) 0.0314(10) Uani 1 1 d . . . . .
H13 H 0.535932 0.424202 0.680622 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6268(3) 0.38163(18) 0.7894(4) 0.0350(11) Uani 1 1 d . . . . .
H14 H 0.689268 0.391342 0.785693 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6266(3) 0.34786(18) 0.8565(4) 0.0323(10) Uani 1 1 d . . . . .
H15 H 0.688640 0.334030 0.898930 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5338(3) 0.33437(15) 0.8608(3) 0.0270(9) Uani 1 1 d . . . . .
H16 H 0.533492 0.310250 0.905376 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4426(3) 0.35478(15) 0.8028(3) 0.0229(8) Uani 1 1 d . . . . .
C18 C 0.3456(3) 0.34172(16) 0.8159(3) 0.0270(9) Uani 1 1 d . . . . .
H18A H 0.350001 0.307664 0.837515 0.032 Uiso 1 1 calc R U . . .
H18B H 0.287691 0.344181 0.753580 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3245(3) 0.37450(17) 0.8889(3) 0.0295(10) Uani 1 1 d . . . . .
H19A H 0.325754 0.408787 0.870427 0.035 Uiso 1 1 calc R U . . .
H19B H 0.255486 0.367442 0.887279 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4014(3) 0.36726(15) 0.9893(3) 0.0276(9) Uani 1 1 d . . . . .
C21 C 0.3863(3) 0.32934(16) 1.0442(3) 0.0296(10) Uani 1 1 d . . . . .
H21 H 0.327275 0.309653 1.017595 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4549(4) 0.31984(17) 1.1359(4) 0.0345(11) Uani 1 1 d . . . . .
H22 H 0.442958 0.293807 1.171245 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5404(4) 0.34814(17) 1.1757(3) 0.0346(11) Uani 1 1 d . . . . .
H23 H 0.587100 0.341452 1.238787 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5597(4) 0.38633(16) 1.1254(3) 0.0298(10) Uani 1 1 d . . . . .
H24 H 0.618584 0.405953 1.153474 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4905(3) 0.39512(15) 1.0328(3) 0.0253(9) Uani 1 1 d . . . . .
C26 C 0.5947(3) 0.45565(16) 0.9955(3) 0.0267(9) Uani 1 1 d . . . . .
H26 H 0.650549 0.447688 1.052660 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5315(3) 0.50349(15) 0.8456(3) 0.0232(9) Uani 1 1 d . . . . .
C28 C 0.6100(3) 0.49124(15) 0.9354(3) 0.0237(9) Uani 1 1 d . . . . .
C29 C 0.7070(3) 0.51220(16) 0.9629(3) 0.0281(9) Uani 1 1 d . . . . .
H29 H 0.757861 0.503416 1.022745 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7318(3) 0.54531(17) 0.9060(3) 0.0267(9) Uani 1 1 d . . . . .
C31 C 0.6559(3) 0.55553(16) 0.8182(3) 0.0262(9) Uani 1 1 d . . . . .
H31 H 0.670860 0.578118 0.778150 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5589(3) 0.53487(15) 0.7847(3) 0.0237(9) Uani 1 1 d . . . . .
C33 C 0.8389(3) 0.56677(17) 0.9356(4) 0.0312(10) Uani 1 1 d . . . . .
C34 C 0.9080(4) 0.5514(2) 1.0362(4) 0.0480(14) Uani 1 1 d . . . . .
H34A H 0.876111 0.560176 1.080991 0.072 Uiso 1 1 calc R U . . .
H34B H 0.973794 0.567898 1.054431 0.072 Uiso 1 1 calc R U . . .
H34C H 0.918436 0.516312 1.037744 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8338(4) 0.62204(18) 0.9325(4) 0.0360(11) Uani 1 1 d . . . . .
H35A H 0.813451 0.633862 0.983518 0.054 Uiso 1 1 calc R U . . .
H35B H 0.783868 0.632539 0.870521 0.054 Uiso 1 1 calc R U . . .
H35C H 0.900974 0.635151 0.941438 0.054 Uiso 1 1 calc R U . . .
C36 C 0.8853(4) 0.5488(2) 0.8647(4) 0.0432(13) Uani 1 1 d . . . . .
H36A H 0.956786 0.558814 0.886930 0.065 Uiso 1 1 calc R U . . .
H36B H 0.847490 0.562823 0.801565 0.065 Uiso 1 1 calc R U . . .
H36C H 0.881001 0.513439 0.860528 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4937(3) 0.54378(15) 0.6858(3) 0.0244(9) Uani 1 1 d . . . . .
H37 H 0.517711 0.566106 0.651553 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3599(3) 0.53236(16) 0.5386(3) 0.0240(9) Uani 1 1 d . . . . .
C39 C 0.3574(3) 0.49297(17) 0.4808(3) 0.0288(10) Uani 1 1 d . . . . .
H39 H 0.389623 0.463470 0.508418 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3076(4) 0.49683(18) 0.3821(3) 0.0325(10) Uani 1 1 d . . . . .
H40 H 0.303321 0.469606 0.342483 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2644(3) 0.54027(18) 0.3422(3) 0.0307(10) Uani 1 1 d . . . . .
H41 H 0.232258 0.543382 0.274764 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2679(3) 0.57908(17) 0.4001(3) 0.0297(10) Uani 1 1 d . . . . .
H42 H 0.238292 0.608888 0.371614 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3136(3) 0.57612(16) 0.4996(3) 0.0245(9) Uani 1 1 d . . . . .
C44 C 0.3051(3) 0.61733(15) 0.5604(3) 0.0265(9) Uani 1 1 d . . . . .
H44A H 0.308932 0.648243 0.528908 0.032 Uiso 1 1 calc R U . . .
H44B H 0.363490 0.616199 0.622632 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2053(3) 0.61603(16) 0.5778(3) 0.0267(9) Uani 1 1 d . . . . .
H45A H 0.198205 0.583857 0.603388 0.032 Uiso 1 1 calc R U . . .
H45B H 0.208711 0.640580 0.626531 0.032 Uiso 1 1 calc R U . . .
C46 C 0.1127(3) 0.62572(16) 0.4881(4) 0.0293(10) Uani 1 1 d . . . . .
C47 C 0.0897(3) 0.67378(16) 0.4582(4) 0.0313(10) Uani 1 1 d . . . . .
H47 H 0.130354 0.699200 0.496058 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0083(4) 0.68487(19) 0.3739(4) 0.0424(13) Uani 1 1 d . . . . .
H48 H -0.004789 0.717643 0.354035 0.051 Uiso 1 1 calc R U . . .
C49 C -0.0533(4) 0.64903(19) 0.3193(5) 0.0437(13) Uani 1 1 d . . . . .
H49 H -0.109159 0.657049 0.262197 0.052 Uiso 1 1 calc R U . . .
C50 C -0.0341(3) 0.60107(18) 0.3473(4) 0.0345(11) Uani 1 1 d . . . . .
H50 H -0.077134 0.576083 0.310354 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0493(3) 0.58999(16) 0.4305(3) 0.0271(9) Uani 1 1 d . . . . .
C52 C 0.0419(3) 0.50280(16) 0.3992(3) 0.0276(9) Uani 1 1 d . . . . .
H52 H -0.009944 0.507974 0.337922 0.033 Uiso 1 1 calc R U . . .
N1 N 0.3520(3) 0.41044(13) 0.6688(3) 0.0252(8) Uani 1 1 d . . . . .
N2 N 0.0752(3) 0.54044(13) 0.4549(3) 0.0245(8) Uani 1 1 d . . . . .
H2 H 0.117953 0.534618 0.513684 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5088(3) 0.43301(12) 0.9777(3) 0.0236(7) Uani 1 1 d . . . . .
H3A H 0.456830 0.442074 0.926289 0.028 Uiso 1 1 calc R U . . .
N4 N 0.4054(3) 0.52401(13) 0.6399(3) 0.0234(7) Uani 1 1 d . . . . .
O1 O 0.1930(2) 0.47757(10) 0.5759(2) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.4412(2) 0.48579(11) 0.8239(2) 0.0258(6) Uani 1 1 d . . . . .
Fe1 Fe 0.31946(4) 0.48208(2) 0.69816(4) 0.02257(14) Uani 1 1 d . . . . .
Br1 Br 0.20881(3) 0.51691(2) 0.77846(3) 0.03384(13) Uani 1 1 d . . . . .
Br2 Br 0.33023(4) 0.74877(2) 0.63652(4) 0.03723(14) Uani 1 1 d . . . . .
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'
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'
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
C6 C1 C2 117.1(4) . . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C6 123.4(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C52 117.6(4) . . ?
C52 C2 C1 121.7(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 115.8(4) . . ?
C3 C4 C7 124.2(4) . . ?
C5 C4 C7 120.0(4) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.0(4) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C11 123.6(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C11 116.7(4) . . ?
C4 C7 C8 111.2(4) . . ?
C4 C7 C9 110.3(4) . . ?
C4 C7 C10 110.2(4) . . ?
C9 C7 C8 108.3(4) . . ?
C9 C7 C10 108.7(4) . . ?
C10 C7 C8 108.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11 116.6 . . ?
N1 C11 C6 126.9(4) . . ?
N1 C11 H11 116.6 . . ?
C13 C12 C17 120.1(4) . . ?
C13 C12 N1 117.8(4) . . ?
C17 C12 N1 122.0(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C18 121.8(4) . . ?
C16 C17 C12 118.1(4) . . ?
C16 C17 C18 120.1(4) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 113.0(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.3(4) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 C25 116.3(4) . . ?
C25 C20 C19 125.0(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(5) . . ?
C25 C24 H24 120.9 . . ?
C20 C25 N3 117.3(4) . . ?
C24 C25 C20 122.5(4) . . ?
C24 C25 N3 120.2(4) . . ?
C28 C26 H26 117.9 . . ?
N3 C26 H26 117.9 . . ?
N3 C26 C28 124.2(4) . . ?
C32 C27 C28 117.0(4) . . ?
O2 C27 C28 119.3(4) . . ?
O2 C27 C32 123.7(4) . . ?
C26 C28 C27 121.4(4) . . ?
C29 C28 C26 118.2(4) . . ?
C29 C28 C27 120.3(4) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.7(4) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C33 122.1(4) . . ?
C31 C30 C29 116.2(4) . . ?
C31 C30 C33 121.6(4) . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124.4(4) . . ?
C32 C31 H31 117.8 . . ?
C27 C32 C37 123.3(4) . . ?
C31 C32 C27 119.2(4) . . ?
C31 C32 C37 117.3(4) . . ?
C30 C33 C36 108.3(4) . . ?
C34 C33 C30 111.9(4) . . ?
C34 C33 C35 108.3(4) . . ?
C34 C33 C36 108.9(4) . . ?
C35 C33 C30 110.4(4) . . ?
C35 C33 C36 109.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37 117.0 . . ?
N4 C37 C32 126.0(4) . . ?
N4 C37 H37 117.0 . . ?
C39 C38 C43 121.1(4) . . ?
C39 C38 N4 116.2(4) . . ?
C43 C38 N4 122.5(4) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(4) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 117.2(4) . . ?
C38 C43 C44 122.3(4) . . ?
C42 C43 C44 120.4(4) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.6(4) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C44 112.6(4) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C47 C46 C45 118.3(4) . . ?
C51 C46 C45 124.7(4) . . ?
C51 C46 C47 116.9(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(5) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(5) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 N2 118.3(4) . . ?
C50 C51 C46 122.2(4) . . ?
C50 C51 N2 119.4(4) . . ?
C2 C52 H52 117.7 . . ?
N2 C52 C2 124.6(4) . . ?
N2 C52 H52 117.7 . . ?
C11 N1 C12 115.4(4) . . ?
C11 N1 Fe1 126.4(3) . . ?
C12 N1 Fe1 118.1(3) . . ?
C51 N2 H2 116.6 . . ?
C52 N2 C51 126.9(4) . . ?
C52 N2 H2 116.6 . . ?
C25 N3 H3A 116.7 . . ?
C26 N3 C25 126.7(4) . . ?
C26 N3 H3A 116.7 . . ?
C37 N4 C38 116.9(4) . . ?
C37 N4 Fe1 127.0(3) . . ?
C38 N4 Fe1 116.1(3) . . ?
C1 O1 Fe1 132.4(3) . . ?
C27 O2 Fe1 131.7(3) . . ?
N1 Fe1 Br1 133.28(10) . . ?
N4 Fe1 N1 102.54(13) . . ?
N4 Fe1 Br1 124.18(10) . . ?
O1 Fe1 N1 86.52(13) . . ?
O1 Fe1 N4 95.96(13) . . ?
O1 Fe1 Br1 88.07(9) . . ?
O2 Fe1 N1 93.92(13) . . ?
O2 Fe1 N4 86.74(13) . . ?
O2 Fe1 O1 177.11(12) . . ?
O2 Fe1 Br1 89.56(9) . . ?
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
C1 C2 1.421(6) . ?
C1 C6 1.410(6) . ?
C1 O1 1.293(5) . ?
C2 C3 1.409(6) . ?
C2 C52 1.411(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 C5 1.399(6) . ?
C4 C7 1.520(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C11 1.452(6) . ?
C7 C8 1.537(7) . ?
C7 C9 1.525(7) . ?
C7 C10 1.533(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 N1 1.289(6) . ?
C12 C13 1.396(6) . ?
C12 C17 1.399(6) . ?
C12 N1 1.435(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C17 C18 1.509(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.546(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.508(7) . ?
C20 C21 1.404(6) . ?
C20 C25 1.411(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 N3 1.424(5) . ?
C26 H26 0.9500 . ?
C26 C28 1.413(6) . ?
C26 N3 1.304(6) . ?
C27 C28 1.431(6) . ?
C27 C32 1.426(6) . ?
C27 O2 1.293(5) . ?
C28 C29 1.404(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(6) . ?
C30 C31 1.384(6) . ?
C30 C33 1.532(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(6) . ?
C32 C37 1.449(6) . ?
C33 C34 1.524(7) . ?
C33 C35 1.528(7) . ?
C33 C36 1.541(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 N4 1.299(5) . ?
C38 C39 1.390(6) . ?
C38 C43 1.395(6) . ?
C38 N4 1.438(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(6) . ?
C43 C44 1.498(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.539(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.512(7) . ?
C46 C47 1.401(6) . ?
C46 C51 1.395(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(7) . ?
C51 N2 1.429(5) . ?
C52 H52 0.9500 . ?
C52 N2 1.309(6) . ?
N1 Fe1 2.118(4) . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 Fe1 2.107(3) . ?
O1 Fe1 2.033(3) . ?
O2 Fe1 2.028(3) . ?
Fe1 Br1 2.5184(7) . ?
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
C1 C2 C3 C4 -1.2(7) . . . . ?
C1 C2 C52 N2 -4.1(7) . . . . ?
C1 C6 C11 N1 1.0(7) . . . . ?
C2 C1 C6 C5 -5.6(6) . . . . ?
C2 C1 C6 C11 169.6(4) . . . . ?
C2 C1 O1 Fe1 -168.1(3) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C2 C3 C4 C7 177.2(4) . . . . ?
C2 C52 N2 C51 173.2(4) . . . . ?
C3 C2 C52 N2 -178.1(4) . . . . ?
C3 C4 C5 C6 2.7(7) . . . . ?
C3 C4 C7 C8 8.9(7) . . . . ?
C3 C4 C7 C9 -111.1(5) . . . . ?
C3 C4 C7 C10 128.8(5) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
C4 C5 C6 C11 -173.9(4) . . . . ?
C5 C4 C7 C8 -170.9(5) . . . . ?
C5 C4 C7 C9 69.0(5) . . . . ?
C5 C4 C7 C10 -51.0(6) . . . . ?
C5 C6 C11 N1 176.3(4) . . . . ?
C6 C1 C2 C3 5.5(6) . . . . ?
C6 C1 C2 C52 -168.4(4) . . . . ?
C6 C1 O1 Fe1 10.0(6) . . . . ?
C6 C11 N1 C12 -177.2(4) . . . . ?
C6 C11 N1 Fe1 4.8(6) . . . . ?
C7 C4 C5 C6 -177.4(4) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C12 C17 C18 C19 -90.4(5) . . . . ?
C13 C12 C17 C16 -2.8(6) . . . . ?
C13 C12 C17 C18 176.1(4) . . . . ?
C13 C12 N1 C11 104.3(5) . . . . ?
C13 C12 N1 Fe1 -77.6(4) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C17 -2.3(7) . . . . ?
C15 C16 C17 C12 3.8(7) . . . . ?
C15 C16 C17 C18 -175.1(4) . . . . ?
C16 C17 C18 C19 88.5(5) . . . . ?
C17 C12 C13 C14 0.4(7) . . . . ?
C17 C12 N1 C11 -77.3(5) . . . . ?
C17 C12 N1 Fe1 100.9(4) . . . . ?
C17 C18 C19 C20 -67.2(5) . . . . ?
C18 C19 C20 C21 -84.3(5) . . . . ?
C18 C19 C20 C25 93.9(5) . . . . ?
C19 C20 C21 C22 178.4(4) . . . . ?
C19 C20 C25 C24 -179.0(4) . . . . ?
C19 C20 C25 N3 0.1(6) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C20 C25 N3 C26 -164.1(4) . . . . ?
C21 C20 C25 C24 -0.7(6) . . . . ?
C21 C20 C25 N3 178.4(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C20 1.0(7) . . . . ?
C23 C24 C25 N3 -178.2(4) . . . . ?
C24 C25 N3 C26 15.1(6) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
C26 C28 C29 C30 175.9(4) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C27 C32 C37 N4 -2.0(7) . . . . ?
C28 C26 N3 C25 176.4(4) . . . . ?
C28 C27 C32 C31 -6.1(6) . . . . ?
C28 C27 C32 C37 168.9(4) . . . . ?
C28 C27 O2 Fe1 -165.5(3) . . . . ?
C28 C29 C30 C31 -2.1(6) . . . . ?
C28 C29 C30 C33 -178.2(4) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C29 C30 C33 C34 -5.8(6) . . . . ?
C29 C30 C33 C35 -126.4(5) . . . . ?
C29 C30 C33 C36 114.3(5) . . . . ?
C30 C31 C32 C27 4.4(6) . . . . ?
C30 C31 C32 C37 -170.9(4) . . . . ?
C31 C30 C33 C34 178.4(5) . . . . ?
C31 C30 C33 C35 57.8(6) . . . . ?
C31 C30 C33 C36 -61.5(6) . . . . ?
C31 C32 C37 N4 173.1(4) . . . . ?
C32 C27 C28 C26 -171.7(4) . . . . ?
C32 C27 C28 C29 4.0(6) . . . . ?
C32 C27 O2 Fe1 14.2(6) . . . . ?
C32 C37 N4 C38 -171.1(4) . . . . ?
C32 C37 N4 Fe1 10.4(6) . . . . ?
C33 C30 C31 C32 175.9(4) . . . . ?
C38 C39 C40 C41 2.5(6) . . . . ?
C38 C43 C44 C45 -91.4(5) . . . . ?
C39 C38 C43 C42 -2.2(6) . . . . ?
C39 C38 C43 C44 173.1(4) . . . . ?
C39 C38 N4 C37 108.6(4) . . . . ?
C39 C38 N4 Fe1 -72.8(4) . . . . ?
C39 C40 C41 C42 -2.1(7) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C38 2.6(6) . . . . ?
C41 C42 C43 C44 -172.8(4) . . . . ?
C42 C43 C44 C45 83.8(5) . . . . ?
C43 C38 C39 C40 -0.3(6) . . . . ?
C43 C38 N4 C37 -76.3(5) . . . . ?
C43 C38 N4 Fe1 102.4(4) . . . . ?
C43 C44 C45 C46 -68.0(5) . . . . ?
C44 C45 C46 C47 -79.9(5) . . . . ?
C44 C45 C46 C51 98.1(5) . . . . ?
C45 C46 C47 C48 177.0(4) . . . . ?
C45 C46 C51 C50 -178.7(4) . . . . ?
C45 C46 C51 N2 -2.8(6) . . . . ?
C46 C47 C48 C49 1.8(8) . . . . ?
C46 C51 N2 C52 -161.7(4) . . . . ?
C47 C46 C51 C50 -0.7(6) . . . . ?
C47 C46 C51 N2 175.3(4) . . . . ?
C47 C48 C49 C50 -0.7(8) . . . . ?
C48 C49 C50 C51 -1.1(8) . . . . ?
C49 C50 C51 C46 1.8(7) . . . . ?
C49 C50 C51 N2 -174.1(4) . . . . ?
C50 C51 N2 C52 14.4(6) . . . . ?
C51 C46 C47 C48 -1.1(7) . . . . ?
C52 C2 C3 C4 172.9(4) . . . . ?
N1 C12 C13 C14 178.9(4) . . . . ?
N1 C12 C17 C16 178.7(4) . . . . ?
N1 C12 C17 C18 -2.3(6) . . . . ?
N3 C26 C28 C27 -3.4(7) . . . . ?
N3 C26 C28 C29 -179.1(4) . . . . ?
N4 C38 C39 C40 174.9(4) . . . . ?
N4 C38 C43 C42 -177.1(4) . . . . ?
N4 C38 C43 C44 -1.8(6) . . . . ?
O1 C1 C2 C3 -176.2(4) . . . . ?
O1 C1 C2 C52 9.9(6) . . . . ?
O1 C1 C6 C5 176.2(4) . . . . ?
O1 C1 C6 C11 -8.6(6) . . . . ?
O2 C27 C28 C26 8.1(6) . . . . ?
O2 C27 C28 C29 -176.3(4) . . . . ?
O2 C27 C32 C31 174.2(4) . . . . ?
O2 C27 C32 C37 -10.8(6) . . . . ?
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
_smtbx_masks_void_content
1 0.304 0.250 0.386 772.1 248.4 '11 CH3CN'
2 -0.663 0.750 -0.744 772.1 238.5 '11 CH3CN'
