# 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. 
# 
#######################################################################

data_FeROP6
_database_code_depnum_ccdc_archive 'CCDC 2054028'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_vrf_THETM01_FeROP6              
;
RESPONSE: Data were collected by the UK National
Crystallography Service. There is essentially no coherent
scattring beyond about 0.9 Angstroms. The data beyond this
were not used for refinement. 
;

_vrf_PLAT201_FeROP6              
;
RESPONSE: Small-scale disorder was modelled using 
isotropic displacement parameters.     
;



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.612 509 88 ' '
_platon_squeeze_details          
;

Composition is 

 C52 H54 N4 O2, Br4 Co [+ 2MeCN]

with the squeeze solvent included in this the composition is:

 C56 H60 N6 O2, Br4 Co 
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C52 H54 N4 O2, Br4 Co [+ 2MeCN]
;

_chemical_formula_sum            'C52 H54 Br4 Co N4 O2'
_chemical_formula_weight         1145.56

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.2629(5)
_cell_length_b                   13.2489(6)
_cell_length_c                   17.0384(7)
_cell_angle_alpha                96.850(3)
_cell_angle_beta                 91.115(3)
_cell_angle_gamma                99.672(4)
_cell_volume                     2707.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12439
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      30.684

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.309
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and 
an AFC12 goniometer and HyPix 6000 detector
;

_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            10619
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.571
_diffrn_reflns_theta_max         21.726
_diffrn_reflns_theta_full        21.726
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10619
_reflns_number_gt                9065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+88.8486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10619
_refine_ls_number_parameters     564
_refine_ls_number_restraints     839
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.1136
_refine_ls_wR_factor_ref         0.2974
_refine_ls_wR_factor_gt          0.2782
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.3129(15) 0.5298(15) 0.4559(11) 0.027(4) Uani 1 1 d . U . . .
C2 C 0.4168(16) 0.5928(16) 0.4428(12) 0.031(4) Uani 1 1 d . U . . .
C3 C 0.4699(16) 0.6609(15) 0.5050(11) 0.027(4) Uani 1 1 d . U . . .
H3 H 0.537816 0.702939 0.495378 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4303(16) 0.6716(15) 0.5803(11) 0.028(4) Uani 1 1 d . U . . .
C5 C 0.3327(16) 0.6086(14) 0.5931(11) 0.027(4) Uani 1 1 d . U . . .
H5 H 0.303451 0.613794 0.644395 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2761(15) 0.5379(15) 0.5339(10) 0.024(4) Uani 1 1 d . U . . .
C7 C 0.4896(17) 0.7596(16) 0.6426(12) 0.034(4) Uani 1 1 d . U . . .
C9 C 0.6114(16) 0.7518(17) 0.6513(12) 0.036(5) Uani 1 1 d . U . . .
H9A H 0.618336 0.683565 0.665585 0.054 Uiso 1 1 calc R U . . .
H9B H 0.646948 0.761548 0.601116 0.054 Uiso 1 1 calc R U . . .
H9C H 0.647439 0.805175 0.692870 0.054 Uiso 1 1 calc R U . . .
C8 C 0.474(2) 0.8633(17) 0.6206(15) 0.053(6) Uani 1 1 d . U . . .
H8A H 0.394938 0.865658 0.615504 0.079 Uiso 1 1 calc R U . . .
H8B H 0.509043 0.917712 0.661899 0.079 Uiso 1 1 calc R U . . .
H8C H 0.508552 0.874085 0.570145 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4388(17) 0.7484(19) 0.7238(12) 0.046(5) Uani 1 1 d . U . . .
H10A H 0.447571 0.681497 0.739830 0.070 Uiso 1 1 calc R U . . .
H10B H 0.476695 0.803892 0.763127 0.070 Uiso 1 1 calc R U . . .
H10C H 0.359942 0.752740 0.720106 0.070 Uiso 1 1 calc R U . . .
C11 C 0.1701(15) 0.4803(15) 0.5503(11) 0.027(4) Uani 1 1 d . U . . .
H11 H 0.145736 0.486741 0.602998 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0021(15) 0.3592(15) 0.5041(11) 0.025(4) Uani 1 1 d . U . . .
C13 C -0.0513(16) 0.3585(16) 0.5757(11) 0.029(4) Uani 1 1 d . U . . .
H13 H -0.016820 0.400820 0.621372 0.035 Uiso 1 1 calc R U . . .
C14 C -0.1522(16) 0.2982(15) 0.5814(12) 0.030(4) Uani 1 1 d . U . . .
H14 H -0.188264 0.299254 0.630230 0.037 Uiso 1 1 calc R U . . .
C15 C -0.2020(18) 0.2340(18) 0.5131(13) 0.042(5) Uani 1 1 d . U . . .
H15 H -0.271082 0.190130 0.516277 0.050 Uiso 1 1 calc R U . . .
C16 C -0.1500(16) 0.2353(16) 0.4422(13) 0.034(4) Uani 1 1 d . U . . .
H16 H -0.184816 0.191815 0.397196 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0474(16) 0.2984(15) 0.4335(11) 0.027(4) Uani 1 1 d . U . . .
C18 C 0.0028(15) 0.2997(14) 0.3546(10) 0.023(4) Uani 1 1 d . U . . .
H18A H 0.028231 0.372197 0.345550 0.028 Uiso 1 1 calc R U . . .
H18B H -0.054625 0.268335 0.313123 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1017(15) 0.2409(14) 0.3464(11) 0.026(4) Uani 1 1 d . U . . .
H19A H 0.129712 0.243629 0.292500 0.031 Uiso 1 1 calc R U . . .
H19B H 0.161948 0.276688 0.384406 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0741(15) 0.1303(15) 0.3608(10) 0.025(4) Uani 1 1 d . U . . .
C21 C 0.1136(17) 0.0972(16) 0.4276(12) 0.034(5) Uani 1 1 d . U . . .
H21 H 0.155588 0.146713 0.466334 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0953(18) -0.0027(17) 0.4404(13) 0.042(5) Uani 1 1 d . U . . .
H22 H 0.127206 -0.022088 0.486369 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0306(19) -0.0771(17) 0.3875(14) 0.048(6) Uani 1 1 d . U . . .
H23 H 0.016918 -0.147143 0.397173 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0131(16) -0.0485(16) 0.3216(13) 0.036(5) Uani 1 1 d . U . . .
H24 H -0.059251 -0.098090 0.285128 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0098(15) 0.0526(14) 0.3081(11) 0.025(4) Uani 1 1 d . U . . .
C26 C -0.0821(17) 0.0282(15) 0.1754(12) 0.033(5) Uani 1 1 d . U . . .
H26 H -0.111967 -0.041797 0.179511 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0456(14) 0.1742(14) 0.0942(10) 0.019(3) Uani 1 1 d . U . . .
C28 C -0.0990(15) 0.0725(15) 0.1032(11) 0.026(4) Uani 1 1 d . U . . .
C29 C -0.1698(15) 0.0133(15) 0.0415(11) 0.027(4) Uani 1 1 d . U . . .
H29 H -0.207898 -0.052931 0.049765 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1852(16) 0.0486(15) -0.0303(11) 0.028(4) Uani 1 1 d . U . . .
C31 C -0.1244(14) 0.1412(14) -0.0422(11) 0.023(4) Uani 1 1 d . U . . .
H31 H -0.129914 0.163570 -0.092800 0.027 Uiso 1 1 calc R U . . .
C32 C -0.0531(15) 0.2062(15) 0.0169(11) 0.024(4) Uani 1 1 d . U . . .
C33 C -0.2687(13) -0.0142(13) -0.0923(10) 0.030(5) Uani 1 1 d D U . . .
C34A C -0.384(2) -0.013(2) -0.0604(18) 0.045(5) Uiso 0.648(19) 1 d D U P A 1
H34A H -0.395433 0.059094 -0.048235 0.067 Uiso 0.648(19) 1 calc R U P A 1
H34B H -0.440164 -0.049264 -0.100281 0.067 Uiso 0.648(19) 1 calc R U P A 1
H34C H -0.391043 -0.046357 -0.012176 0.067 Uiso 0.648(19) 1 calc R U P A 1
C35A C -0.252(3) -0.124(2) -0.1109(19) 0.045(5) Uiso 0.648(19) 1 d D U P A 1
H35A H -0.307719 -0.160980 -0.150975 0.067 Uiso 0.648(19) 1 calc R U P A 1
H35B H -0.177828 -0.125836 -0.131072 0.067 Uiso 0.648(19) 1 calc R U P A 1
H35C H -0.259319 -0.158304 -0.062703 0.067 Uiso 0.648(19) 1 calc R U P A 1
C36A C -0.268(3) 0.032(2) -0.1715(16) 0.045(5) Uiso 0.648(19) 1 d D U P A 1
H36A H -0.278867 0.103858 -0.161631 0.067 Uiso 0.648(19) 1 calc R U P A 1
H36B H -0.196986 0.028806 -0.196103 0.067 Uiso 0.648(19) 1 calc R U P A 1
H36C H -0.328131 -0.007869 -0.206951 0.067 Uiso 0.648(19) 1 calc R U P A 1
C34B C -0.354(4) 0.048(4) -0.111(3) 0.045(5) Uiso 0.352(19) 1 d D U P A 2
H34D H -0.395505 0.063345 -0.064182 0.067 Uiso 0.352(19) 1 calc R U P A 2
H34E H -0.318081 0.112300 -0.129353 0.067 Uiso 0.352(19) 1 calc R U P A 2
H34F H -0.405192 0.008335 -0.153511 0.067 Uiso 0.352(19) 1 calc R U P A 2
C35B C -0.324(4) -0.116(3) -0.065(3) 0.045(5) Uiso 0.352(19) 1 d D U P A 2
H35D H -0.267154 -0.155964 -0.052213 0.067 Uiso 0.352(19) 1 calc R U P A 2
H35E H -0.365521 -0.100887 -0.017327 0.067 Uiso 0.352(19) 1 calc R U P A 2
H35F H -0.374717 -0.155439 -0.106776 0.067 Uiso 0.352(19) 1 calc R U P A 2
C36B C -0.202(4) -0.041(4) -0.163(3) 0.045(5) Uiso 0.352(19) 1 d D U P A 2
H36D H -0.147149 -0.081148 -0.148356 0.067 Uiso 0.352(19) 1 calc R U P A 2
H36E H -0.252001 -0.080735 -0.205651 0.067 Uiso 0.352(19) 1 calc R U P A 2
H36F H -0.164889 0.023230 -0.181494 0.067 Uiso 0.352(19) 1 calc R U P A 2
C37 C 0.0061(13) 0.3028(14) -0.0001(10) 0.017(3) Uani 1 1 d . U . . .
H37 H 0.001872 0.320388 -0.052364 0.020 Uiso 1 1 calc R U . . .
C38 C 0.1287(15) 0.4642(15) 0.0465(11) 0.027(4) Uani 1 1 d . U . . .
C39 C 0.1411(14) 0.5033(14) -0.0242(11) 0.022(4) Uani 1 1 d . U . . .
H39 H 0.103773 0.465739 -0.070833 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2070(14) 0.5964(14) -0.0277(11) 0.023(4) Uani 1 1 d . U . . .
H40 H 0.213709 0.622347 -0.077391 0.027 Uiso 1 1 calc R U . . .
C41 C 0.2633(16) 0.6535(15) 0.0359(12) 0.028(4) Uani 1 1 d . U . . .
H41 H 0.309427 0.717751 0.032134 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2498(15) 0.6129(15) 0.1071(12) 0.026(4) Uani 1 1 d . U . . .
H42 H 0.286711 0.652628 0.153103 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1869(14) 0.5196(14) 0.1157(10) 0.019(3) Uani 1 1 d . U . . .
C44 C 0.1790(15) 0.4785(15) 0.1936(11) 0.024(4) Uani 1 1 d . U . . .
H44A H 0.101109 0.447925 0.201345 0.029 Uiso 1 1 calc R U . . .
H44B H 0.202020 0.535740 0.236629 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2544(14) 0.3942(14) 0.1981(10) 0.023(4) Uani 1 1 d . U . . .
H45A H 0.254510 0.374602 0.252376 0.027 Uiso 1 1 calc R U . . .
H45B H 0.223025 0.331860 0.161492 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3714(15) 0.4314(14) 0.1770(11) 0.024(4) Uani 1 1 d . U . . .
C47 C 0.4060(15) 0.4033(15) 0.1026(11) 0.025(4) Uani 1 1 d . U . . .
H47 H 0.355214 0.359248 0.065507 0.030 Uiso 1 1 calc R U . . .
C48 C 0.5121(16) 0.4369(16) 0.0801(12) 0.032(4) Uani 1 1 d . U . . .
H48 H 0.534170 0.414497 0.028677 0.038 Uiso 1 1 calc R U . . .
C49 C 0.5869(15) 0.5041(15) 0.1331(12) 0.029(4) Uani 1 1 d . U . . .
H49 H 0.659566 0.529335 0.117876 0.034 Uiso 1 1 calc R U . . .
C50 C 0.5530(16) 0.5331(16) 0.2080(12) 0.035(5) Uani 1 1 d . U . . .
H50 H 0.603344 0.578362 0.244621 0.042 Uiso 1 1 calc R U . . .
C51 C 0.4484(14) 0.4979(15) 0.2304(11) 0.023(4) Uani 1 1 d . U . . .
C52 C 0.4626(16) 0.5833(13) 0.3692(11) 0.025(4) Uani 1 1 d . U . . .
H52 H 0.533183 0.622922 0.362479 0.030 Uiso 1 1 calc R U . . .
N1 N 0.1069(12) 0.4204(12) 0.4963(9) 0.024(3) Uani 1 1 d . U . . .
H1 H 0.132254 0.417195 0.448297 0.028 Uiso 1 1 calc R U . . .
N2 N -0.0259(14) 0.0856(13) 0.2337(9) 0.035(4) Uani 1 1 d . U . . .
N3 N 0.0652(11) 0.3669(11) 0.0536(8) 0.018(3) Uani 1 1 d . U . . .
H3A H 0.065940 0.347173 0.101067 0.021 Uiso 1 1 calc R U . . .
N4 N 0.4129(12) 0.5225(13) 0.3089(9) 0.029(4) Uani 1 1 d . U . . .
O1 O 0.2567(10) 0.4689(10) 0.3985(7) 0.031(3) Uani 1 1 d . U . . .
H1A H 0.290743 0.473889 0.356392 0.046 Uiso 1 1 calc R U . . .
O2 O 0.0137(10) 0.2327(9) 0.1504(7) 0.028(3) Uani 1 1 d . U . . .
H2 H 0.014325 0.201224 0.190364 0.042 Uiso 1 1 calc R U . . .
Co1 Co 0.1314(2) 0.3342(2) 0.76317(15) 0.0267(7) Uani 1 1 d . U . . .
Br1 Br 0.21287(18) 0.26050(16) 0.87012(12) 0.0361(6) Uani 1 1 d . U . B 1
Br2 Br 0.22527(17) 0.28202(16) 0.64400(12) 0.0336(6) Uani 1 1 d . U . C 1
Br3 Br 0.14317(19) 0.51846(18) 0.76437(12) 0.0414(6) Uani 1 1 d . U . D 1
Br4 Br -0.0593(2) 0.2747(2) 0.77618(15) 0.0601(8) Uani 1 1 d . U . E 1


_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
C1 O1 1.30(2) . ?
C1 C6 1.41(3) . ?
C1 C2 1.44(3) . ?
C2 C3 1.38(3) . ?
C2 C52 1.39(3) . ?
C3 C4 1.38(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(3) . ?
C4 C7 1.55(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.44(3) . ?
C7 C8 1.51(3) . ?
C7 C9 1.52(3) . ?
C7 C10 1.54(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.29(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(3) . ?
C12 N1 1.42(2) . ?
C12 C17 1.43(3) . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.42(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.49(3) . ?
C18 C19 1.55(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.50(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.37(3) . ?
C20 C25 1.40(3) . ?
C21 C22 1.35(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.36(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 N2 1.47(2) . ?
C26 N2 1.29(2) . ?
C26 C28 1.45(3) . ?
C26 H26 0.9500 . ?
C27 O2 1.29(2) . ?
C27 C28 1.42(3) . ?
C27 C32 1.44(3) . ?
C28 C29 1.42(3) . ?
C29 C30 1.38(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.36(3) . ?
C30 C33 1.52(2) . ?
C31 C32 1.42(2) . ?
C31 H31 0.9500 . ?
C32 C37 1.42(3) . ?
C33 C34B 1.49(3) . ?
C33 C35A 1.51(3) . ?
C33 C36B 1.51(3) . ?
C33 C34A 1.53(3) . ?
C33 C35B 1.53(3) . ?
C33 C36A 1.54(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 N3 1.29(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(3) . ?
C38 N3 1.41(2) . ?
C38 C43 1.42(2) . ?
C39 C40 1.36(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.39(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.37(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.49(3) . ?
C44 C45 1.57(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.50(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.37(3) . ?
C46 C51 1.41(3) . ?
C47 C48 1.38(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.37(3) . ?
C50 H50 0.9500 . ?
C51 N4 1.43(2) . ?
C52 N4 1.30(2) . ?
C52 H52 0.9500 . ?
N1 H1 0.8800 . ?
N3 H3A 0.8800 . ?
O1 H1A 0.8400 . ?
O2 H2 0.8400 . ?
Co1 Br4 2.363(4) . ?
Co1 Br3 2.419(4) . ?
Co1 Br2 2.439(3) . ?
Co1 Br1 2.440(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
O1 C1 C6 122.3(17) . . ?
O1 C1 C2 121.2(17) . . ?
C6 C1 C2 116.5(16) . . ?
C3 C2 C52 121.3(19) . . ?
C3 C2 C1 118.8(18) . . ?
C52 C2 C1 119.9(17) . . ?
C4 C3 C2 124.0(19) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 116.9(17) . . ?
C5 C4 C7 123.5(18) . . ?
C3 C4 C7 119.3(18) . . ?
C4 C5 C6 122.1(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 121.5(18) . . ?
C5 C6 C11 118.7(18) . . ?
C1 C6 C11 119.3(16) . . ?
C8 C7 C9 111.7(19) . . ?
C8 C7 C10 107.5(19) . . ?
C9 C7 C10 107.4(17) . . ?
C8 C7 C4 110.6(17) . . ?
C9 C7 C4 110.0(16) . . ?
C10 C7 C4 109.6(18) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 122.7(18) . . ?
N1 C11 H11 118.7 . . ?
C6 C11 H11 118.7 . . ?
C13 C12 N1 122.7(17) . . ?
C13 C12 C17 121.4(18) . . ?
N1 C12 C17 115.9(16) . . ?
C14 C13 C12 121.4(19) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 118.8(19) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 123(2) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 115.5(18) . . ?
C16 C17 C18 120.6(17) . . ?
C12 C17 C18 123.9(17) . . ?
C17 C18 C19 113.1(15) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.0(15) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C25 114.7(18) . . ?
C21 C20 C19 121.3(17) . . ?
C25 C20 C19 123.9(16) . . ?
C22 C21 C20 123(2) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 121(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 123.2(18) . . ?
C24 C25 N2 121.4(17) . . ?
C20 C25 N2 115.3(16) . . ?
N2 C26 C28 118.8(19) . . ?
N2 C26 H26 120.6 . . ?
C28 C26 H26 120.6 . . ?
O2 C27 C28 122.1(16) . . ?
O2 C27 C32 120.8(17) . . ?
C28 C27 C32 116.9(16) . . ?
C29 C28 C27 120.1(17) . . ?
C29 C28 C26 119.2(18) . . ?
C27 C28 C26 120.6(17) . . ?
C30 C29 C28 122.3(19) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C29 117.5(17) . . ?
C31 C30 C33 122.3(17) . . ?
C29 C30 C33 120.3(18) . . ?
C30 C31 C32 123.8(18) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C37 120.2(17) . . ?
C31 C32 C27 118.6(17) . . ?
C37 C32 C27 121.1(16) . . ?
C34B C33 C36B 112(2) . . ?
C34B C33 C30 110(3) . . ?
C35A C33 C30 113.1(18) . . ?
C36B C33 C30 106(3) . . ?
C35A C33 C34A 109.2(16) . . ?
C30 C33 C34A 107.5(18) . . ?
C34B C33 C35B 110(2) . . ?
C36B C33 C35B 108(2) . . ?
C30 C33 C35B 112(3) . . ?
C35A C33 C36A 107.2(16) . . ?
C30 C33 C36A 113.4(19) . . ?
C34A C33 C36A 106.2(16) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N3 C37 C32 121.8(17) . . ?
N3 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
C39 C38 N3 122.7(16) . . ?
C39 C38 C43 119.8(18) . . ?
N3 C38 C43 117.4(16) . . ?
C40 C39 C38 119.9(18) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 123.2(19) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C40 C41 C42 116.2(19) . . ?
C40 C41 H41 121.9 . . ?
C42 C41 H41 121.9 . . ?
C43 C42 C41 124.4(18) . . ?
C43 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
C42 C43 C38 116.4(17) . . ?
C42 C43 C44 121.8(17) . . ?
C38 C43 C44 121.7(17) . . ?
C43 C44 C45 111.1(14) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 112.3(16) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C51 117.6(17) . . ?
C47 C46 C45 120.0(16) . . ?
C51 C46 C45 122.4(16) . . ?
C46 C47 C48 122.1(17) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 119.8(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 118.6(18) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C51 C50 C49 121.3(18) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C46 120.6(17) . . ?
C50 C51 N4 122.4(16) . . ?
C46 C51 N4 116.9(16) . . ?
N4 C52 C2 122.7(18) . . ?
N4 C52 H52 118.7 . . ?
C2 C52 H52 118.7 . . ?
C11 N1 C12 128.6(17) . . ?
C11 N1 H1 115.7 . . ?
C12 N1 H1 115.7 . . ?
C26 N2 C25 126.9(18) . . ?
C37 N3 C38 128.9(16) . . ?
C37 N3 H3A 115.6 . . ?
C38 N3 H3A 115.6 . . ?
C52 N4 C51 131.0(17) . . ?
C1 O1 H1A 109.5 . . ?
C27 O2 H2 109.5 . . ?
Br4 Co1 Br3 103.58(13) . . ?
Br4 Co1 Br2 121.20(13) . . ?
Br3 Co1 Br2 103.93(12) . . ?
Br4 Co1 Br1 101.38(13) . . ?
Br3 Co1 Br1 121.94(13) . . ?
Br2 Co1 Br1 106.18(11) . . ?

_refine_diff_density_max         1.019
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.209



####################################################################### 
# 
# 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_FeROP7
_database_code_depnum_ccdc_archive 'CCDC 2054032'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 198 65 ' '
2 0.500 0.500 1.000 198 65 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C42 H30 Br2 Co2 N4 O4, C3 H6 O + [3 (C3 H6 O)]
;

_chemical_formula_sum            'C45 H36 Br2 Co2 N4 O5'
_chemical_formula_weight         990.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   11.4774(8)
_cell_length_b                   14.5787(10)
_cell_length_c                   26.021(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.235(8)
_cell_angle_gamma                90
_cell_volume                     4284.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3319
_cell_measurement_theta_min      3.3790
_cell_measurement_theta_max      65.4490

_exptl_crystal_description       lath
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    8.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.40360
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            6241
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.071
_diffrn_reflns_theta_max         68.229
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.795
_reflns_number_total             6241
_reflns_number_gt                3471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6241
_refine_ls_number_parameters     526
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.1281
_refine_ls_wR_factor_ref         0.3709
_refine_ls_wR_factor_gt          0.3311
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.007
_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
Co1 Co 0.1940(2) 0.35541(18) 0.65764(9) 0.0368(7) Uani 1 1 d . U . . .
Co2 Co 0.2930(2) 0.55847(17) 0.65212(9) 0.0367(6) Uani 1 1 d . U . . .
Br1 Br 0.09066(15) 0.40531(13) 0.72613(7) 0.0463(5) Uani 1 1 d . U . . .
Br2 Br 0.38739(15) 0.55317(11) 0.74301(6) 0.0416(5) Uani 1 1 d . U . . .
C1 C 0.4495(14) 0.3826(12) 0.6461(5) 0.041(3) Uani 1 1 d . U . . .
C2 C 0.5353(14) 0.4287(12) 0.6231(6) 0.041(3) Uani 1 1 d . U . . .
C3 C 0.6443(14) 0.3945(12) 0.6244(5) 0.040(3) Uani 1 1 d . U . . .
H3 H 0.699064 0.430870 0.609907 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6810(13) 0.3148(12) 0.6443(6) 0.039(3) Uani 1 1 d . U . . .
C5 C 0.5987(13) 0.2625(12) 0.6693(6) 0.039(3) Uani 1 1 d . U . . .
H5 H 0.622334 0.205735 0.685791 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4850(13) 0.2962(12) 0.6690(6) 0.039(3) Uani 1 1 d . U . . .
C7 C 0.8044(16) 0.2768(14) 0.6497(8) 0.063(6) Uani 1 1 d . U . . .
H7A H 0.840862 0.298462 0.620596 0.094 Uiso 1 1 calc R U . . .
H7B H 0.801115 0.209634 0.649231 0.094 Uiso 1 1 calc R U . . .
H7C H 0.851599 0.297576 0.682762 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4099(13) 0.2384(11) 0.6952(6) 0.039(3) Uani 1 1 d . U . . .
H8 H 0.445845 0.185980 0.713094 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2496(13) 0.1951(11) 0.7310(6) 0.037(3) Uani 1 1 d . U . . .
C10 C 0.3068(13) 0.1675(11) 0.7799(6) 0.038(3) Uani 1 1 d . U . . .
H10 H 0.387944 0.182712 0.790632 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2508(14) 0.1191(12) 0.8134(6) 0.042(3) Uani 1 1 d . U . . .
H11 H 0.292531 0.106126 0.847542 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1318(16) 0.0874(13) 0.7990(6) 0.047(4) Uani 1 1 d . U . . .
H12 H 0.096034 0.049671 0.821558 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0689(14) 0.1153(10) 0.7488(6) 0.035(3) Uani 1 1 d . U . . .
H13 H -0.012272 0.100171 0.737910 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1294(15) 0.1645(12) 0.7170(6) 0.041(3) Uani 1 1 d . U . . .
C15 C 0.0940(14) 0.1507(12) 0.6236(6) 0.039(3) Uani 1 1 d . U . . .
C16 C 0.1094(16) 0.0606(13) 0.6210(7) 0.049(4) Uani 1 1 d . U . . .
H16 H 0.113333 0.021819 0.650654 0.058 Uiso 1 1 calc R U . . .
C17 C 0.120(2) 0.0265(16) 0.5714(7) 0.062(5) Uani 1 1 d . U . . .
H17 H 0.128744 -0.037709 0.567459 0.075 Uiso 1 1 calc R U . . .
C18 C 0.117(2) 0.0814(15) 0.5288(7) 0.065(5) Uani 1 1 d . U . . .
H18 H 0.128168 0.056253 0.496434 0.078 Uiso 1 1 calc R U . . .
C19 C 0.098(2) 0.1713(14) 0.5334(7) 0.059(5) Uani 1 1 d . U . . .
H19 H 0.089416 0.208785 0.503105 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0895(15) 0.2118(12) 0.5814(6) 0.041(3) Uani 1 1 d . U . . .
C21 C 0.0019(13) 0.3526(11) 0.5610(6) 0.039(3) Uani 1 1 d . U . . .
H21 H -0.046459 0.318324 0.534358 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0495(12) 0.5099(11) 0.5927(6) 0.034(3) Uani 1 1 d . U . . .
C23 C -0.0240(14) 0.4489(12) 0.5627(6) 0.044(3) Uani 1 1 d . U . . .
C24 C -0.1323(14) 0.4835(12) 0.5315(6) 0.042(3) Uani 1 1 d . U . . .
H24 H -0.179475 0.441650 0.508755 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1717(14) 0.5722(12) 0.5324(6) 0.042(3) Uani 1 1 d . U . . .
C26 C -0.0977(14) 0.6327(12) 0.5640(6) 0.042(3) Uani 1 1 d . U . . .
H26 H -0.123396 0.694299 0.565956 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0091(12) 0.6091(11) 0.5924(5) 0.035(3) Uani 1 1 d . U . . .
C28 C -0.2862(16) 0.6015(15) 0.4970(7) 0.055(4) Uani 1 1 d . U . . .
H28A H -0.270374 0.614612 0.461982 0.083 Uiso 1 1 calc R U . . .
H28B H -0.317201 0.656780 0.511333 0.083 Uiso 1 1 calc R U . . .
H28C H -0.344642 0.552066 0.495088 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0781(13) 0.6776(12) 0.6226(5) 0.037(3) Uani 1 1 d . U . . .
H29 H 0.038409 0.734484 0.624006 0.044 Uiso 1 1 calc R U . . .
C30 C 0.2276(14) 0.7536(12) 0.6766(6) 0.040(3) Uani 1 1 d . U . . .
C31 C 0.1551(16) 0.8065(13) 0.7051(6) 0.045(3) Uani 1 1 d . U . . .
H31 H 0.076735 0.786889 0.706406 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1995(16) 0.8873(12) 0.7312(6) 0.046(3) Uani 1 1 d . U . . .
H32 H 0.150231 0.922346 0.749537 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3155(16) 0.9165(13) 0.7305(6) 0.047(3) Uani 1 1 d . U . . .
H33 H 0.345404 0.971663 0.747313 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3842(16) 0.8629(12) 0.7048(6) 0.043(3) Uani 1 1 d . U . . .
H34 H 0.464377 0.879872 0.705346 0.052 Uiso 1 1 calc R U . . .
C35 C 0.3416(14) 0.7864(11) 0.6784(6) 0.039(3) Uani 1 1 d . U . . .
C36 C 0.3928(15) 0.7379(13) 0.5990(6) 0.042(3) Uani 1 1 d . U . . .
C37 C 0.3638(19) 0.8195(14) 0.5727(6) 0.052(4) Uani 1 1 d . U . . .
H37 H 0.351276 0.874065 0.590935 0.062 Uiso 1 1 calc R U . . .
C38 C 0.354(2) 0.8189(16) 0.5182(7) 0.066(6) Uani 1 1 d . U . . .
H38 H 0.333492 0.873876 0.499124 0.080 Uiso 1 1 calc R U . . .
C39 C 0.372(3) 0.7396(16) 0.4918(8) 0.082(8) Uani 1 1 d . U . . .
H39 H 0.364166 0.740031 0.454807 0.099 Uiso 1 1 calc R U . . .
C40 C 0.4032(19) 0.6603(15) 0.5192(7) 0.054(4) Uani 1 1 d . U . . .
H40 H 0.423295 0.607176 0.501499 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4052(18) 0.6572(13) 0.5721(6) 0.050(4) Uani 1 1 d . U . . .
C42 C 0.5067(13) 0.5206(11) 0.5994(5) 0.037(3) Uani 1 1 d . U . . .
H42 H 0.560394 0.543519 0.578549 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2973(10) 0.2521(9) 0.6966(5) 0.037(3) Uani 1 1 d . U . . .
N2 N 0.0816(11) 0.3076(9) 0.5909(5) 0.038(2) Uani 1 1 d . U . . .
N3 N 0.1865(11) 0.6764(10) 0.6489(5) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.4171(12) 0.5740(9) 0.6035(5) 0.041(3) Uani 1 1 d . U . . .
O1 O 0.3417(9) 0.4151(7) 0.6453(4) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.0678(9) 0.1964(8) 0.6676(4) 0.039(2) Uani 1 1 d . U . . .
O3 O 0.1524(9) 0.4890(7) 0.6180(4) 0.043(2) Uani 1 1 d . U . . .
O4 O 0.4134(11) 0.7323(8) 0.6528(4) 0.042(2) Uani 1 1 d . U . . .
C50 C 0.297(2) 0.3513(16) 0.8628(11) 0.088(7) Uani 1 1 d . U . . .
H50A H 0.348736 0.394147 0.848277 0.131 Uiso 1 1 calc R U . . .
H50B H 0.344612 0.316537 0.891412 0.131 Uiso 1 1 calc R U . . .
H50C H 0.260478 0.308908 0.835517 0.131 Uiso 1 1 calc R U . . .
C51 C 0.2046(17) 0.4030(13) 0.8829(6) 0.048(4) Uani 1 1 d . U . . .
C52 C 0.189(2) 0.5007(16) 0.8692(9) 0.076(6) Uani 1 1 d . U . . .
H52A H 0.256520 0.521639 0.853700 0.114 Uiso 1 1 calc R U . . .
H52B H 0.115796 0.509118 0.844108 0.114 Uiso 1 1 calc R U . . .
H52C H 0.185849 0.536472 0.900815 0.114 Uiso 1 1 calc R U . . .
O5 O 0.1311(18) 0.3636(11) 0.9027(6) 0.086(5) Uani 1 1 d . U . . .


_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
Co1 O1 1.982(11) . ?
Co1 N1 2.067(12) . ?
Co1 N2 2.091(13) . ?
Co1 O3 2.216(11) . ?
Co1 Br1 2.421(3) . ?
Co2 O3 1.977(11) . ?
Co2 N4 2.079(13) . ?
Co2 N3 2.102(14) . ?
Co2 O1 2.179(11) . ?
Co2 Br2 2.421(3) . ?
C1 O1 1.322(19) . ?
C1 C2 1.41(2) . ?
C1 C6 1.42(2) . ?
C2 C3 1.34(2) . ?
C2 C42 1.49(2) . ?
C3 C4 1.31(2) . ?
C4 C5 1.45(2) . ?
C4 C7 1.50(2) . ?
C5 C6 1.39(2) . ?
C6 C8 1.46(2) . ?
C8 N1 1.315(18) . ?
C9 C10 1.38(2) . ?
C9 N1 1.40(2) . ?
C9 C14 1.43(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.43(2) . ?
C12 C13 1.43(2) . ?
C13 C14 1.37(2) . ?
C14 O2 1.431(19) . ?
C15 C16 1.33(3) . ?
C15 O2 1.403(19) . ?
C15 C20 1.41(2) . ?
C16 C17 1.41(3) . ?
C17 C18 1.36(3) . ?
C18 C19 1.34(3) . ?
C19 C20 1.40(2) . ?
C20 N2 1.42(2) . ?
C21 N2 1.27(2) . ?
C21 C23 1.44(2) . ?
C22 O3 1.281(18) . ?
C22 C23 1.37(2) . ?
C22 C27 1.52(2) . ?
C23 C24 1.45(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C25 C28 1.52(2) . ?
C26 C27 1.36(2) . ?
C27 C29 1.42(2) . ?
C29 N3 1.309(19) . ?
C30 N3 1.38(2) . ?
C30 C35 1.39(2) . ?
C30 C31 1.43(2) . ?
C31 C32 1.41(3) . ?
C32 C33 1.40(3) . ?
C33 C34 1.37(2) . ?
C34 C35 1.35(2) . ?
C35 O4 1.392(19) . ?
C36 O4 1.380(17) . ?
C36 C37 1.38(3) . ?
C36 C41 1.39(3) . ?
C37 C38 1.40(2) . ?
C38 C39 1.38(3) . ?
C39 C40 1.37(3) . ?
C40 C41 1.37(2) . ?
C41 N4 1.46(2) . ?
C42 N4 1.31(2) . ?
C50 C51 1.47(3) . ?
C51 O5 1.21(2) . ?
C51 C52 1.47(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
O1 Co1 N1 88.1(5) . . ?
O1 Co1 N2 115.5(4) . . ?
N1 Co1 N2 112.3(5) . . ?
O1 Co1 O3 70.0(4) . . ?
N1 Co1 O3 157.8(5) . . ?
N2 Co1 O3 81.7(5) . . ?
O1 Co1 Br1 122.2(3) . . ?
N1 Co1 Br1 99.9(4) . . ?
N2 Co1 Br1 113.6(3) . . ?
O3 Co1 Br1 89.2(3) . . ?
O3 Co2 N4 112.0(5) . . ?
O3 Co2 N3 88.8(5) . . ?
N4 Co2 N3 110.0(5) . . ?
O3 Co2 O1 70.9(4) . . ?
N4 Co2 O1 80.9(5) . . ?
N3 Co2 O1 159.5(5) . . ?
O3 Co2 Br2 127.6(3) . . ?
N4 Co2 Br2 111.2(4) . . ?
N3 Co2 Br2 102.8(3) . . ?
O1 Co2 Br2 88.4(3) . . ?
O1 C1 C2 123.0(14) . . ?
O1 C1 C6 121.5(14) . . ?
C2 C1 C6 115.4(14) . . ?
C3 C2 C1 122.1(15) . . ?
C3 C2 C42 118.7(15) . . ?
C1 C2 C42 119.1(14) . . ?
C4 C3 C2 124.9(16) . . ?
C3 C4 C5 116.8(14) . . ?
C3 C4 C7 126.5(15) . . ?
C5 C4 C7 116.2(14) . . ?
C6 C5 C4 119.7(15) . . ?
C5 C6 C1 120.9(14) . . ?
C5 C6 C8 115.1(14) . . ?
C1 C6 C8 123.9(13) . . ?
N1 C8 C6 126.2(14) . . ?
C10 C9 N1 125.8(14) . . ?
C10 C9 C14 114.9(14) . . ?
N1 C9 C14 119.3(13) . . ?
C11 C10 C9 122.4(15) . . ?
C10 C11 C12 122.4(15) . . ?
C11 C12 C13 116.9(14) . . ?
C14 C13 C12 118.0(15) . . ?
C13 C14 O2 119.2(14) . . ?
C13 C14 C9 125.2(14) . . ?
O2 C14 C9 115.3(13) . . ?
C16 C15 O2 124.1(14) . . ?
C16 C15 C20 124.9(15) . . ?
O2 C15 C20 110.7(16) . . ?
C15 C16 C17 115.4(17) . . ?
C18 C17 C16 123(2) . . ?
C19 C18 C17 119.0(19) . . ?
C18 C19 C20 122.0(18) . . ?
C19 C20 C15 115.5(18) . . ?
C19 C20 N2 125.8(15) . . ?
C15 C20 N2 118.6(14) . . ?
N2 C21 C23 128.0(15) . . ?
O3 C22 C23 123.7(15) . . ?
O3 C22 C27 118.9(13) . . ?
C23 C22 C27 117.3(14) . . ?
C22 C23 C21 122.8(15) . . ?
C22 C23 C24 118.2(16) . . ?
C21 C23 C24 119.0(14) . . ?
C25 C24 C23 124.9(15) . . ?
C24 C25 C26 116.0(15) . . ?
C24 C25 C28 120.4(15) . . ?
C26 C25 C28 123.4(16) . . ?
C27 C26 C25 124.1(16) . . ?
C26 C27 C29 118.9(15) . . ?
C26 C27 C22 119.3(14) . . ?
C29 C27 C22 121.7(13) . . ?
N3 C29 C27 131.6(15) . . ?
N3 C30 C35 122.2(14) . . ?
N3 C30 C31 122.4(15) . . ?
C35 C30 C31 115.4(15) . . ?
C32 C31 C30 120.4(16) . . ?
C33 C32 C31 120.7(15) . . ?
C34 C33 C32 117.7(17) . . ?
C35 C34 C33 122.1(17) . . ?
C34 C35 C30 123.7(15) . . ?
C34 C35 O4 121.1(15) . . ?
C30 C35 O4 115.1(14) . . ?
O4 C36 C37 122.3(14) . . ?
O4 C36 C41 116.5(14) . . ?
C37 C36 C41 121.1(15) . . ?
C36 C37 C38 117.6(16) . . ?
C39 C38 C37 121.1(17) . . ?
C40 C39 C38 119.7(18) . . ?
C39 C40 C41 120.4(18) . . ?
C40 C41 C36 119.5(16) . . ?
C40 C41 N4 125.0(15) . . ?
C36 C41 N4 115.5(14) . . ?
N4 C42 C2 128.3(14) . . ?
C8 N1 C9 115.1(13) . . ?
C8 N1 Co1 125.4(11) . . ?
C9 N1 Co1 119.3(9) . . ?
C21 N2 C20 117.4(14) . . ?
C21 N2 Co1 127.3(12) . . ?
C20 N2 Co1 115.0(10) . . ?
C29 N3 C30 117.9(14) . . ?
C29 N3 Co2 121.6(11) . . ?
C30 N3 Co2 120.4(10) . . ?
C42 N4 C41 116.5(14) . . ?
C42 N4 Co2 128.2(11) . . ?
C41 N4 Co2 115.3(11) . . ?
C1 O1 Co1 131.7(10) . . ?
C1 O1 Co2 126.6(10) . . ?
Co1 O1 Co2 99.7(5) . . ?
C15 O2 C14 115.8(13) . . ?
C22 O3 Co2 135.4(11) . . ?
C22 O3 Co1 123.4(10) . . ?
Co2 O3 Co1 98.6(4) . . ?
C36 O4 C35 116.3(11) . . ?
O5 C51 C52 120.1(19) . . ?
O5 C51 C50 120.7(19) . . ?
C52 C51 C50 118.1(19) . . ?

_refine_diff_density_max         2.520
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.206



####################################################################### 
# 
# 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_FeROP10
_database_code_depnum_ccdc_archive 'CCDC 2054034'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 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         
; 
 C28 H32 Br2 Co2 N2 O6, 2(C2 H3 N)
;
_chemical_formula_sum            'C32 H38 Br2 Co2 N4 O6'
_chemical_formula_weight         852.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.4718(5)
_cell_length_b                   9.2109(3)
_cell_length_c                   12.2495(5)
_cell_angle_alpha                101.186(3)
_cell_angle_beta                 102.715(4)
_cell_angle_gamma                97.208(4)
_cell_volume                     900.47(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11855
_cell_measurement_theta_min      6.9150
_cell_measurement_theta_max      69.9340

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             430
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42302
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            15481
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         6.924
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3240
_reflns_number_gt                3152
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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)+(0.0862P)²+0.4055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3240
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
C1 C 0.3825(3) 0.1073(3) 0.3217(2) 0.0210(6) Uani 1 1 d . . . . .
C2 C 0.3501(4) 0.2565(3) 0.3342(2) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.2970(4) 0.3156(3) 0.2363(3) 0.0241(6) Uani 1 1 d . . . . .
H3 H 0.2739(10) 0.417(4) 0.2475(5) 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2772(3) 0.2342(3) 0.1256(2) 0.0237(6) Uani 1 1 d . . . . .
C5 C 0.3040(4) 0.0868(3) 0.1139(2) 0.0235(6) Uani 1 1 d . . . . .
H5 H 0.2883(8) 0.032(3) 0.045(3) 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3548(3) 0.0216(3) 0.2070(2) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.3604(4) 0.3564(3) 0.4434(3) 0.0264(6) Uani 1 1 d . . . . .
H7 H 0.3255(17) 0.442(4) 0.4397(3) 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3705(4) -0.1350(3) 0.1762(2) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.3431(11) -0.1813(18) 0.092(3) 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2193(4) 0.2961(3) 0.0177(2) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.2166(4) 0.4637(4) 0.0495(3) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.190594 0.501496 -0.020627 0.051 Uiso 1 1 calc R U . . .
H10B H 0.324632 0.516693 0.097500 0.051 Uiso 1 1 calc R U . . .
H10C H 0.132949 0.480921 0.092227 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3387(4) 0.2710(4) -0.0596(3) 0.0352(7) Uani 1 1 d . . . . .
H11A H 0.336648 0.162974 -0.085105 0.053 Uiso 1 1 calc R U . . .
H11B H 0.450275 0.320510 -0.016216 0.053 Uiso 1 1 calc R U . . .
H11C H 0.305221 0.313521 -0.126737 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0475(4) 0.2113(4) -0.0484(3) 0.0343(7) Uani 1 1 d . . . . .
H12A H -0.028844 0.225864 0.000717 0.051 Uiso 1 1 calc R U . . .
H12B H 0.050668 0.103843 -0.071250 0.051 Uiso 1 1 calc R U . . .
H12C H 0.010424 0.249675 -0.117195 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1633(4) 0.0267(4) 0.6334(3) 0.0288(7) Uani 1 1 d . . . . .
C14 C 0.0120(4) -0.0490(4) 0.6499(3) 0.0359(7) Uani 1 1 d . . . . .
H14A H -0.072811 0.013817 0.639141 0.054 Uiso 1 1 calc R U . . .
H14B H 0.031887 -0.066054 0.727955 0.054 Uiso 1 1 calc R U . . .
H14C H -0.024971 -0.145652 0.593931 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2418(5) 0.6917(4) 0.7888(3) 0.0384(8) Uani 1 1 d . . . . .
C16 C 0.2275(6) 0.5607(5) 0.6970(3) 0.0499(10) Uani 1 1 d . . . . .
H16A H 0.220579 0.591785 0.624249 0.075 Uiso 1 1 calc R U . . .
H16B H 0.128135 0.489197 0.690661 0.075 Uiso 1 1 calc R U . . .
H16C H 0.324107 0.512732 0.714254 0.075 Uiso 1 1 calc R U . . .
N1 N 0.2788(3) 0.0840(3) 0.6169(2) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.2529(5) 0.7955(4) 0.8598(3) 0.0514(8) Uani 1 1 d . . . . .
O1 O 0.4117(3) 0.3374(2) 0.54118(18) 0.0293(5) Uani 1 1 d . . . . .
O2 O 0.4301(3) 0.0509(2) 0.41093(17) 0.0238(4) Uani 1 1 d . . . . .
O3 O 0.4130(3) -0.2183(2) 0.24008(17) 0.0266(5) Uani 1 1 d . . . . .
Co1 Co 0.51267(6) 0.15852(5) 0.58396(4) 0.02263(17) Uani 1 1 d . . . . .
Br1 Br 0.80097(4) 0.28187(3) 0.58025(3) 0.03217(16) Uani 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
C1 O2 1.306(3) . ?
C1 C2 1.421(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.420(4) . ?
C2 C7 1.447(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.96(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.546(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.87(4) . ?
C6 C8 1.449(4) . ?
C7 O1 1.235(4) . ?
C7 H7 0.88(4) . ?
C8 O3 1.229(4) . ?
C8 H8 1.00(4) . ?
C9 C10 1.522(4) . ?
C9 C12 1.529(5) . ?
C9 C11 1.539(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.129(4) . ?
C13 C14 1.454(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.140(5) . ?
C15 C16 1.453(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 Co1 2.163(3) . ?
O1 Co1 2.052(2) . ?
O2 Co1 2.056(2) 2_656 ?
O2 Co1 2.079(2) . ?
O3 Co1 2.050(2) 2_656 ?
Co1 Br1 2.5751(6) . ?

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
O2 C1 C2 121.5(2) . . ?
O2 C1 C6 122.1(3) . . ?
C2 C1 C6 116.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C7 115.0(3) . . ?
C1 C2 C7 124.2(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C9 123.4(3) . . ?
C5 C4 C9 120.1(3) . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C8 115.0(3) . . ?
C1 C6 C8 124.8(3) . . ?
O1 C7 C2 128.5(3) . . ?
O1 C7 H7 115.8 . . ?
C2 C7 H7 115.8 . . ?
O3 C8 C6 128.5(3) . . ?
O3 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
C10 C9 C12 109.8(3) . . ?
C10 C9 C11 108.3(3) . . ?
C12 C9 C11 109.1(3) . . ?
C10 C9 C4 111.5(2) . . ?
C12 C9 C4 109.1(2) . . ?
C11 C9 C4 109.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 177.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 179.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 Co1 170.7(3) . . ?
C7 O1 Co1 126.9(2) . . ?
C1 O2 Co1 128.96(18) . 2_656 ?
C1 O2 Co1 129.47(18) . . ?
Co1 O2 Co1 100.59(9) 2_656 . ?
C8 O3 Co1 126.12(19) . 2_656 ?
O3 Co1 O1 103.56(8) 2_656 . ?
O3 Co1 O2 89.21(8) 2_656 2_656 ?
O1 Co1 O2 165.27(9) . 2_656 ?
O3 Co1 O2 167.60(8) 2_656 . ?
O1 Co1 O2 87.17(8) . . ?
O2 Co1 O2 79.41(9) 2_656 . ?
O3 Co1 N1 82.70(9) 2_656 . ?
O1 Co1 N1 85.64(10) . . ?
O2 Co1 N1 88.78(10) 2_656 . ?
O2 Co1 N1 92.07(9) . . ?
O3 Co1 Br1 87.99(6) 2_656 . ?
O1 Co1 Br1 91.88(7) . . ?
O2 Co1 Br1 95.94(6) 2_656 . ?
O2 Co1 Br1 97.99(6) . . ?
N1 Co1 Br1 169.51(8) . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_FeROP8
_database_code_depnum_ccdc_archive 'CCDC 2054036'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_vrf_PLAT201_FeROP8              
;
RESPONSE: One of the t-butyl groups is disordered over two positions. 
This small-scale disorder was modelled using standard techniques including 
isotropic displacement parameters.     
;


_vrf_PLAT220_FeROP8              
;
RESPONSE: There is some difference between the displacement parameters of the 
atoms at the centre of the ligand (near to the metal) and those of the 
t-butyl groups     
;

_vrf_PLAT222_FeROP8              
;
RESPONSE: There is some difference between the displacement parameters of the 
atoms at the centre of the ligand (near to the metal) and those of the 
t-butyl groups     
;


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C52 H50 Co N6 O4, Br4 Co, 5(C2 H3 N) 
;

_chemical_formula_sum            'C62 H65 Br4 Co2 N11 O4'
_chemical_formula_weight         1465.75

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

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

_cell_length_a                   15.77810(10)
_cell_length_b                   25.0018(2)
_cell_length_c                   16.28380(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.9110(10)
_cell_angle_gamma                90
_cell_volume                     6420.08(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    97628
_cell_measurement_theta_min      2.371
_cell_measurement_theta_max      30.803

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.060
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69824
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an 
AFC10 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            147825
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16480
_reflns_number_gt                15132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0240P)²+15.3876P] 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_abs_structure_details 
;
 Flack x determined using 6856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16480
_refine_ls_number_parameters     762
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.4013(2) 0.77670(16) 0.3791(2) 0.0164(7) Uani 1 1 d . . . . .
C2 C 0.3262(2) 0.74594(16) 0.3849(2) 0.0162(7) Uani 1 1 d . . . . .
C3 C 0.2496(2) 0.76897(16) 0.4077(2) 0.0165(7) Uani 1 1 d . . . . .
H3 H 0.200818 0.746900 0.411334 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2428(2) 0.82320(16) 0.4250(2) 0.0157(7) Uani 1 1 d . . . . .
C5 C 0.3166(2) 0.85338(16) 0.4199(2) 0.0164(8) Uani 1 1 d . . . . .
H5 H 0.313404 0.890617 0.431043 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3953(2) 0.83218(15) 0.3994(2) 0.0150(7) Uani 1 1 d . . . . .
C7 C 0.1575(3) 0.84873(17) 0.4450(3) 0.0218(8) Uani 1 1 d . . . . .
C8 C 0.0954(3) 0.8069(2) 0.4765(3) 0.0332(11) Uani 1 1 d . . . . .
H8A H 0.120136 0.789544 0.525689 0.050 Uiso 1 1 calc R U . . .
H8B H 0.042123 0.824392 0.490178 0.050 Uiso 1 1 calc R U . . .
H8C H 0.084222 0.779914 0.433808 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1206(4) 0.8757(3) 0.3695(4) 0.064(2) Uani 1 1 d . . . . .
H9A H 0.066120 0.892052 0.382199 0.096 Uiso 1 1 calc R U . . .
H9B H 0.159674 0.903493 0.351432 0.096 Uiso 1 1 calc R U . . .
H9C H 0.111967 0.849251 0.325640 0.096 Uiso 1 1 calc R U . . .
C10 C 0.1697(3) 0.8898(2) 0.5156(3) 0.0334(11) Uani 1 1 d . . . . .
H10A H 0.193819 0.871787 0.564475 0.050 Uiso 1 1 calc R U . . .
H10B H 0.208343 0.918146 0.498655 0.050 Uiso 1 1 calc R U . . .
H10C H 0.114788 0.905474 0.528368 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4670(2) 0.86842(16) 0.3984(2) 0.0165(7) Uani 1 1 d . . . . .
H11 H 0.455202 0.905612 0.401366 0.020 Uiso 1 1 calc R U . . .
C12 C 0.6067(2) 0.89680(15) 0.3992(3) 0.0177(8) Uani 1 1 d . . . . .
C13 C 0.6554(3) 0.90941(17) 0.3324(3) 0.0234(9) Uani 1 1 d . . . . .
H13 H 0.644323 0.892487 0.280903 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7203(3) 0.94679(18) 0.3408(3) 0.0282(10) Uani 1 1 d . . . . .
H14 H 0.753024 0.955609 0.294824 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7376(3) 0.97130(18) 0.4159(3) 0.0288(10) Uani 1 1 d . . . . .
H15 H 0.782317 0.996617 0.421410 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6896(3) 0.95880(17) 0.4828(3) 0.0245(9) Uani 1 1 d . . . . .
H16 H 0.701073 0.975487 0.534363 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6249(2) 0.92197(16) 0.4741(2) 0.0180(8) Uani 1 1 d . . . . .
C18 C 0.5107(2) 0.93091(16) 0.5672(2) 0.0177(8) Uani 1 1 d . . . . .
C19 C 0.5022(3) 0.98593(16) 0.5644(3) 0.0212(8) Uani 1 1 d . . . . .
H19 H 0.545858 1.007631 0.543232 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4286(3) 1.00883(17) 0.5931(3) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.421956 1.046579 0.591360 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3654(3) 0.97781(17) 0.6239(2) 0.0222(9) Uani 1 1 d . . . . .
H21 H 0.315923 0.994331 0.643814 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3730(3) 0.92219(16) 0.6262(2) 0.0188(8) Uani 1 1 d . . . . .
H22 H 0.328893 0.900637 0.646655 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4464(2) 0.89909(16) 0.5979(2) 0.0163(8) Uani 1 1 d . . . . .
C24 C 0.4118(3) 0.80500(16) 0.6194(2) 0.0173(8) Uani 1 1 d . . . . .
H24 H 0.364663 0.813625 0.651793 0.021 Uiso 1 1 calc R U . . .
C25 C 0.4954(2) 0.73618(15) 0.5477(2) 0.0143(7) Uani 1 1 d . . . . .
C26 C 0.5023(2) 0.68083(15) 0.5277(2) 0.0149(7) Uani 1 1 d . . . . .
C27 C 0.4469(2) 0.64384(16) 0.5598(2) 0.0171(8) Uani 1 1 d . . . . .
H27 H 0.455071 0.607095 0.547443 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3796(2) 0.65780(16) 0.6095(2) 0.0163(8) Uani 1 1 d . . . . .
C29 C 0.3723(3) 0.71128(16) 0.6296(2) 0.0177(8) Uani 1 1 d . . . . .
H29 H 0.328205 0.721997 0.664357 0.021 Uiso 1 1 calc R U . . .
C30 C 0.4279(2) 0.75039(16) 0.6005(2) 0.0160(7) Uani 1 1 d . . . . .
C31 C 0.3183(3) 0.61523(16) 0.6395(2) 0.0192(8) Uani 1 1 d D . . . .
C32A C 0.3706(4) 0.5760(2) 0.6951(4) 0.0263(13) Uiso 0.755(7) 1 d D . P A 1
H32A H 0.395826 0.595545 0.742018 0.039 Uiso 0.755(7) 1 calc R U P A 1
H32B H 0.333221 0.547853 0.715078 0.039 Uiso 0.755(7) 1 calc R U P A 1
H32C H 0.415632 0.559812 0.663408 0.039 Uiso 0.755(7) 1 calc R U P A 1
C33A C 0.2494(4) 0.6400(2) 0.6914(4) 0.0242(13) Uiso 0.755(7) 1 d D . P A 1
H33A H 0.275904 0.659098 0.738115 0.036 Uiso 0.755(7) 1 calc R U P A 1
H33B H 0.215640 0.665146 0.657641 0.036 Uiso 0.755(7) 1 calc R U P A 1
H33C H 0.212542 0.611713 0.711568 0.036 Uiso 0.755(7) 1 calc R U P A 1
C34A C 0.2795(4) 0.5859(2) 0.5677(4) 0.0265(14) Uiso 0.755(7) 1 d D . P A 1
H34A H 0.240285 0.558664 0.587326 0.040 Uiso 0.755(7) 1 calc R U P A 1
H34B H 0.248425 0.611148 0.531887 0.040 Uiso 0.755(7) 1 calc R U P A 1
H34C H 0.324197 0.568601 0.536912 0.040 Uiso 0.755(7) 1 calc R U P A 1
C32B C 0.2253(10) 0.6298(8) 0.6041(11) 0.026(4) Uiso 0.245(7) 1 d D . P A 2
H32D H 0.225898 0.632138 0.544009 0.039 Uiso 0.245(7) 1 calc R U P A 2
H32E H 0.185350 0.601841 0.619853 0.039 Uiso 0.245(7) 1 calc R U P A 2
H32F H 0.207554 0.664175 0.626624 0.039 Uiso 0.245(7) 1 calc R U P A 2
C33B C 0.3148(12) 0.6120(7) 0.7295(9) 0.028(4) Uiso 0.245(7) 1 d D . P A 2
H33D H 0.274573 0.584092 0.744445 0.042 Uiso 0.245(7) 1 calc R U P A 2
H33E H 0.371220 0.603326 0.752723 0.042 Uiso 0.245(7) 1 calc R U P A 2
H33F H 0.296294 0.646494 0.751188 0.042 Uiso 0.245(7) 1 calc R U P A 2
C34B C 0.3304(12) 0.5573(6) 0.6039(10) 0.025(4) Uiso 0.245(7) 1 d D . P A 2
H34D H 0.332847 0.559069 0.543920 0.037 Uiso 0.245(7) 1 calc R U P A 2
H34E H 0.383377 0.541936 0.626620 0.037 Uiso 0.245(7) 1 calc R U P A 2
H34F H 0.282642 0.534691 0.619069 0.037 Uiso 0.245(7) 1 calc R U P A 2
C35 C 0.5650(2) 0.66052(16) 0.4718(2) 0.0152(7) Uani 1 1 d . . . . .
H35 H 0.574635 0.623012 0.472072 0.018 Uiso 1 1 calc R U . . .
C36 C 0.6617(2) 0.65891(14) 0.3691(2) 0.0139(7) Uani 1 1 d . . . . .
C37 C 0.7492(2) 0.65847(16) 0.3824(2) 0.0172(8) Uani 1 1 d . . . . .
H37 H 0.774064 0.676232 0.428851 0.021 Uiso 1 1 calc R U . . .
C38 C 0.8003(3) 0.63205(16) 0.3277(3) 0.0190(8) Uani 1 1 d . . . . .
H38 H 0.859960 0.631329 0.337332 0.023 Uiso 1 1 calc R U . . .
C39 C 0.7647(3) 0.60671(16) 0.2593(3) 0.0206(8) Uani 1 1 d . . . . .
H39 H 0.800171 0.588978 0.221912 0.025 Uiso 1 1 calc R U . . .
C40 C 0.6777(3) 0.60711(17) 0.2450(3) 0.0199(8) Uani 1 1 d . . . . .
H40 H 0.653269 0.590060 0.197771 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6265(2) 0.63270(15) 0.3006(2) 0.0161(8) Uani 1 1 d . . . . .
C42 C 0.4867(2) 0.59528(16) 0.3061(2) 0.0169(8) Uani 1 1 d . . . . .
C43 C 0.5071(3) 0.54195(16) 0.2966(2) 0.0193(8) Uani 1 1 d . . . . .
H43 H 0.561123 0.531833 0.277721 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4475(3) 0.50348(17) 0.3150(3) 0.0225(9) Uani 1 1 d . . . . .
H44 H 0.461432 0.466716 0.309477 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3682(3) 0.51764(17) 0.3413(3) 0.0228(9) Uani 1 1 d . . . . .
H45 H 0.327845 0.490698 0.352870 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3475(3) 0.57125(17) 0.3509(2) 0.0188(8) Uani 1 1 d . . . . .
H46 H 0.293015 0.581245 0.368870 0.023 Uiso 1 1 calc R U . . .
C47 C 0.4073(2) 0.60993(16) 0.3340(2) 0.0157(7) Uani 1 1 d . . . . .
C48 C 0.3262(2) 0.68968(16) 0.3688(2) 0.0162(8) Uani 1 1 d . . . . .
H48 H 0.275611 0.669707 0.375299 0.019 Uiso 1 1 calc R U . . .
C51 C 0.6725(3) 0.76380(18) 0.2234(3) 0.0233(9) Uani 1 1 d . . . . .
C52 C 0.7153(3) 0.7571(3) 0.1460(3) 0.0426(14) Uani 1 1 d . . . . .
H52A H 0.737035 0.791766 0.128028 0.064 Uiso 1 1 calc R U . . .
H52B H 0.675060 0.743123 0.104150 0.064 Uiso 1 1 calc R U . . .
H52C H 0.762516 0.731977 0.153802 0.064 Uiso 1 1 calc R U . . .
C61 C 0.7698(3) 0.82128(17) 0.4629(2) 0.0198(8) Uani 1 1 d . . . . .
C62 C 0.8460(3) 0.8510(2) 0.4857(3) 0.0338(11) Uani 1 1 d . . . . .
H62A H 0.864182 0.871902 0.438519 0.051 Uiso 1 1 calc R U . . .
H62B H 0.891052 0.826079 0.502882 0.051 Uiso 1 1 calc R U . . .
H62C H 0.834083 0.875259 0.531261 0.051 Uiso 1 1 calc R U . . .
C71 C 0.9509(3) 0.71210(18) 0.5637(3) 0.0271(10) Uani 1 1 d . . . . .
C72 C 1.0319(3) 0.6992(2) 0.6045(3) 0.0315(10) Uani 1 1 d . . . . .
H72A H 1.023535 0.671336 0.645738 0.047 Uiso 1 1 calc R U . . .
H72B H 1.055226 0.731314 0.631390 0.047 Uiso 1 1 calc R U . . .
H72C H 1.071464 0.686338 0.563779 0.047 Uiso 1 1 calc R U . . .
C81 C 0.9033(4) 0.8130(2) 0.2820(3) 0.0410(13) Uani 1 1 d . . . . .
C82 C 0.9091(5) 0.7598(2) 0.3166(4) 0.0521(16) Uani 1 1 d . . . . .
H82A H 0.915938 0.733660 0.272487 0.078 Uiso 1 1 calc R U . . .
H82B H 0.857218 0.751775 0.345765 0.078 Uiso 1 1 calc R U . . .
H82C H 0.958042 0.757857 0.355185 0.078 Uiso 1 1 calc R U . . .
C91 C 0.4838(4) 1.0150(2) 0.3012(4) 0.0427(13) Uani 1 1 d . . . . .
C92 C 0.5389(4) 1.0291(3) 0.2346(4) 0.0488(14) Uani 1 1 d . . . . .
H92A H 0.597527 1.019421 0.249852 0.073 Uiso 1 1 calc R U . . .
H92B H 0.535435 1.067688 0.224376 0.073 Uiso 1 1 calc R U . . .
H92C H 0.520880 1.009713 0.184710 0.073 Uiso 1 1 calc R U . . .
C101 C 0.7763(6) 0.5906(3) 0.5849(5) 0.064(2) Uani 1 1 d . . . . .
C102 C 0.8620(5) 0.5777(3) 0.5623(5) 0.068(2) Uani 1 1 d . . . . .
H10D H 0.865775 0.539439 0.549899 0.102 Uiso 1 1 calc R U . . .
H10E H 0.901555 0.586507 0.607935 0.102 Uiso 1 1 calc R U . . .
H10F H 0.876566 0.598455 0.513660 0.102 Uiso 1 1 calc R U . . .
C111 C 0.5820(4) 0.5067(2) 0.4919(3) 0.0359(12) Uani 1 1 d . . . . .
C112 C 0.6553(3) 0.5029(2) 0.4407(3) 0.0381(12) Uani 1 1 d . . . . .
H11A H 0.666283 0.537821 0.415906 0.057 Uiso 1 1 calc R U . . .
H11B H 0.644277 0.476444 0.397200 0.057 Uiso 1 1 calc R U . . .
H11C H 0.704881 0.491823 0.474368 0.057 Uiso 1 1 calc R U . . .
Br1 Br 0.19812(3) 0.70473(2) 0.20743(2) 0.02255(9) Uani 1 1 d . . . . .
Br2 Br 0.16113(3) 0.54881(2) 0.21658(3) 0.02257(9) Uani 1 1 d . . . . .
Br3 Br -0.03088(2) 0.64961(2) 0.17565(2) 0.02258(9) Uani 1 1 d . . . . .
Br4 Br 0.08803(3) 0.64151(2) 0.39529(3) 0.02933(10) Uani 1 1 d . . . . .
Co1 Co 0.58799(3) 0.77283(2) 0.40238(3) 0.01298(10) Uani 1 1 d . . . . .
Co2 Co 0.10225(3) 0.63483(2) 0.24812(3) 0.01738(11) Uani 1 1 d . . . . .
N1 N 0.5453(2) 0.85463(13) 0.3938(2) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.4598(2) 0.84336(13) 0.5937(2) 0.0155(7) Uani 1 1 d D . . . .
N3 N 0.6084(2) 0.68853(13) 0.42245(19) 0.0146(6) Uani 1 1 d . . . . .
N4 N 0.3943(2) 0.66539(14) 0.3453(2) 0.0158(6) Uani 1 1 d D . . . .
N5 N 0.6400(2) 0.76866(14) 0.2841(2) 0.0187(7) Uani 1 1 d . . . . .
N6 N 0.7093(2) 0.79861(14) 0.4447(2) 0.0179(7) Uani 1 1 d . . . . .
N7 N 0.8880(3) 0.72160(17) 0.5321(3) 0.0362(10) Uani 1 1 d . . . . .
N8 N 0.8994(5) 0.8548(2) 0.2541(4) 0.0675(17) Uani 1 1 d . . . . .
N9 N 0.4413(4) 1.0035(2) 0.3533(4) 0.0565(14) Uani 1 1 d . . . . .
N10 N 0.7094(5) 0.6008(3) 0.6006(5) 0.085(2) Uani 1 1 d . . . . .
N11 N 0.5239(4) 0.5108(2) 0.5318(3) 0.0481(12) Uani 1 1 d . . . . .
O1 O 0.47147(16) 0.75460(11) 0.35608(16) 0.0159(5) Uani 1 1 d . . . . .
O2 O 0.58286(17) 0.90378(11) 0.54355(17) 0.0181(6) Uani 1 1 d . . . . .
O3 O 0.54650(17) 0.77246(11) 0.52072(17) 0.0156(5) Uani 1 1 d . . . . .
O4 O 0.53909(17) 0.63763(10) 0.28526(18) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.505(3) 0.833(2) 0.570(3) 0.028(13) Uiso 1 1 d D . . . .
H4 H 0.437(3) 0.687(2) 0.342(3) 0.032(14) Uiso 1 1 d 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
C1 O1 1.304(5) . ?
C1 C2 1.418(6) . ?
C1 C6 1.430(6) . ?
C2 C3 1.401(5) . ?
C2 C48 1.431(6) . ?
C3 C4 1.390(6) . ?
C4 C5 1.393(6) . ?
C4 C7 1.534(5) . ?
C5 C6 1.400(5) . ?
C6 C11 1.451(5) . ?
C7 C9 1.503(7) . ?
C7 C8 1.534(7) . ?
C7 C10 1.549(6) . ?
C11 N1 1.287(5) . ?
C12 C13 1.388(6) . ?
C12 C17 1.393(6) . ?
C12 N1 1.433(5) . ?
C13 C14 1.390(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.383(6) . ?
C16 C17 1.379(6) . ?
C17 O2 1.406(5) . ?
C18 C19 1.383(6) . ?
C18 O2 1.391(5) . ?
C18 C23 1.394(6) . ?
C19 C20 1.390(6) . ?
C20 C21 1.371(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.386(6) . ?
C23 N2 1.411(5) . ?
C24 N2 1.300(5) . ?
C24 C30 1.425(6) . ?
C25 O3 1.300(4) . ?
C25 C26 1.427(5) . ?
C25 C30 1.435(5) . ?
C26 C27 1.387(5) . ?
C26 C35 1.457(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.382(6) . ?
C28 C31 1.529(5) . ?
C29 C30 1.407(6) . ?
C31 C33B 1.470(15) . ?
C31 C34A 1.494(7) . ?
C31 C33A 1.530(7) . ?
C31 C32A 1.553(7) . ?
C31 C34B 1.575(15) . ?
C31 C32B 1.602(15) . ?
C35 N3 1.282(5) . ?
C36 C37 1.392(5) . ?
C36 C41 1.393(5) . ?
C36 N3 1.434(5) . ?
C37 C38 1.387(6) . ?
C38 C39 1.384(6) . ?
C39 C40 1.385(6) . ?
C40 C41 1.388(6) . ?
C41 O4 1.399(5) . ?
C42 C43 1.382(6) . ?
C42 O4 1.392(5) . ?
C42 C47 1.396(5) . ?
C43 C44 1.384(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.390(6) . ?
C46 C47 1.386(6) . ?
C47 N4 1.414(5) . ?
C48 N4 1.304(5) . ?
C51 N5 1.136(6) . ?
C51 C52 1.459(6) . ?
C61 N6 1.140(5) . ?
C61 C62 1.451(6) . ?
C71 N7 1.128(6) . ?
C71 C72 1.456(7) . ?
C81 N8 1.140(8) . ?
C81 C82 1.448(9) . ?
C91 N9 1.135(8) . ?
C91 C92 1.457(8) . ?
C101 N10 1.124(11) . ?
C101 C102 1.449(12) . ?
C111 N11 1.145(7) . ?
C111 C112 1.452(8) . ?
Br1 Co2 2.4184(6) . ?
Br2 Co2 2.4050(7) . ?
Br3 Co2 2.4035(7) . ?
Br4 Co2 2.4201(7) . ?
Co1 O1 2.016(3) . ?
Co1 O3 2.056(3) . ?
Co1 N6 2.114(3) . ?
Co1 N5 2.121(3) . ?
Co1 N3 2.156(3) . ?
Co1 N1 2.156(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
O1 C1 C2 120.6(4) . . ?
O1 C1 C6 122.7(3) . . ?
C2 C1 C6 116.7(3) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 C48 117.2(4) . . ?
C1 C2 C48 121.1(4) . . ?
C4 C3 C2 121.8(4) . . ?
C3 C4 C5 116.5(4) . . ?
C3 C4 C7 121.5(4) . . ?
C5 C4 C7 121.9(4) . . ?
C4 C5 C6 124.0(4) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C11 117.7(4) . . ?
C1 C6 C11 123.1(3) . . ?
C9 C7 C4 109.4(4) . . ?
C9 C7 C8 110.2(4) . . ?
C4 C7 C8 111.2(4) . . ?
C9 C7 C10 110.2(5) . . ?
C4 C7 C10 110.2(3) . . ?
C8 C7 C10 105.6(4) . . ?
N1 C11 C6 125.8(4) . . ?
C13 C12 C17 118.7(4) . . ?
C13 C12 N1 120.7(4) . . ?
C17 C12 N1 120.3(4) . . ?
C12 C13 C14 120.0(4) . . ?
C15 C14 C13 120.5(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 119.5(4) . . ?
C16 C17 C12 121.4(4) . . ?
C16 C17 O2 120.0(4) . . ?
C12 C17 O2 118.0(3) . . ?
C19 C18 O2 123.7(4) . . ?
C19 C18 C23 120.6(4) . . ?
O2 C18 C23 115.7(3) . . ?
C18 C19 C20 118.6(4) . . ?
C21 C20 C19 121.1(4) . . ?
C20 C21 C22 120.7(4) . . ?
C23 C22 C21 118.6(4) . . ?
C22 C23 C18 120.4(4) . . ?
C22 C23 N2 123.7(4) . . ?
C18 C23 N2 115.7(3) . . ?
N2 C24 C30 121.8(4) . . ?
O3 C25 C26 123.1(3) . . ?
O3 C25 C30 120.7(3) . . ?
C26 C25 C30 116.2(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 C35 116.9(3) . . ?
C25 C26 C35 122.6(3) . . ?
C26 C27 C28 123.5(4) . . ?
C29 C28 C27 116.6(4) . . ?
C29 C28 C31 122.6(3) . . ?
C27 C28 C31 120.7(3) . . ?
C28 C29 C30 122.3(4) . . ?
C29 C30 C24 118.4(4) . . ?
C29 C30 C25 120.9(4) . . ?
C24 C30 C25 120.6(4) . . ?
C33B C31 C28 113.7(8) . . ?
C34A C31 C28 109.8(4) . . ?
C34A C31 C33A 110.5(4) . . ?
C28 C31 C33A 111.3(4) . . ?
C34A C31 C32A 110.0(4) . . ?
C28 C31 C32A 107.3(4) . . ?
C33A C31 C32A 107.9(4) . . ?
C33B C31 C34B 109.0(9) . . ?
C28 C31 C34B 115.9(7) . . ?
C33B C31 C32B 107.9(10) . . ?
C28 C31 C32B 108.0(7) . . ?
C34B C31 C32B 101.4(10) . . ?
N3 C35 C26 126.1(4) . . ?
C37 C36 C41 119.2(3) . . ?
C37 C36 N3 120.5(3) . . ?
C41 C36 N3 120.2(3) . . ?
C38 C37 C36 119.9(4) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 C40 120.3(4) . . ?
C39 C40 C41 119.3(4) . . ?
C40 C41 C36 121.0(4) . . ?
C40 C41 O4 121.0(4) . . ?
C36 C41 O4 117.7(3) . . ?
C43 C42 O4 124.4(3) . . ?
C43 C42 C47 120.3(4) . . ?
O4 C42 C47 115.2(3) . . ?
C42 C43 C44 118.9(4) . . ?
C45 C44 C43 121.2(4) . . ?
C44 C45 C46 120.0(4) . . ?
C47 C46 C45 119.1(4) . . ?
C46 C47 C42 120.4(4) . . ?
C46 C47 N4 123.8(4) . . ?
C42 C47 N4 115.8(4) . . ?
N4 C48 C2 121.1(4) . . ?
N5 C51 C52 179.1(5) . . ?
N6 C61 C62 179.0(5) . . ?
N7 C71 C72 179.4(5) . . ?
N8 C81 C82 179.2(8) . . ?
N9 C91 C92 179.2(7) . . ?
N10 C101 C102 178.5(9) . . ?
N11 C111 C112 178.5(6) . . ?
O1 Co1 O3 91.98(11) . . ?
O1 Co1 N6 174.71(13) . . ?
O3 Co1 N6 90.51(12) . . ?
O1 Co1 N5 91.44(12) . . ?
O3 Co1 N5 174.77(13) . . ?
N6 Co1 N5 86.41(13) . . ?
O1 Co1 N3 88.04(11) . . ?
O3 Co1 N3 84.50(11) . . ?
N6 Co1 N3 96.85(12) . . ?
N5 Co1 N3 91.66(13) . . ?
O1 Co1 N1 84.93(12) . . ?
O3 Co1 N1 87.50(11) . . ?
N6 Co1 N1 90.52(13) . . ?
N5 Co1 N1 96.75(13) . . ?
N3 Co1 N1 169.15(12) . . ?
Br3 Co2 Br2 111.73(3) . . ?
Br3 Co2 Br1 107.38(2) . . ?
Br2 Co2 Br1 109.76(3) . . ?
Br3 Co2 Br4 111.55(3) . . ?
Br2 Co2 Br4 108.81(3) . . ?
Br1 Co2 Br4 107.51(2) . . ?
C11 N1 C12 116.6(3) . . ?
C11 N1 Co1 123.3(3) . . ?
C12 N1 Co1 119.0(2) . . ?
C24 N2 C23 128.5(4) . . ?
C35 N3 C36 115.7(3) . . ?
C35 N3 Co1 123.3(3) . . ?
C36 N3 Co1 120.1(2) . . ?
C48 N4 C47 128.3(4) . . ?
C51 N5 Co1 174.7(4) . . ?
C61 N6 Co1 167.7(3) . . ?
C1 O1 Co1 124.7(2) . . ?
C18 O2 C17 118.5(3) . . ?
C25 O3 Co1 122.7(2) . . ?
C42 O4 C41 118.6(3) . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_FeROP9
_database_code_depnum_ccdc_archive 'CCDC 1849422'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 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         
;
 	C12 H18 Co N6, 2(C2 H3 Br3 Co N), 2(C2 H3 N) 
;

_chemical_formula_sum            'C20 H30 Br6 Co3 N10'
_chemical_formula_weight         1066.79

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'
Co Co 0.3494 0.9721 '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'

_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                   8.34720(10)
_cell_length_b                   18.8457(3)
_cell_length_c                   12.5811(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.941(2)
_cell_angle_gamma                90
_cell_volume                     1871.95(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26109
_cell_measurement_theta_min      2.001
_cell_measurement_theta_max      31.1460

_exptl_crystal_description       block
_exptl_crystal_colour            'clear intense blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             1022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    7.743
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and 
an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            48302
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4301
_reflns_number_gt                4111
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0112P)²+1.5992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4301
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0366
_refine_ls_wR_factor_gt          0.0362
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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
Co1 Co 0.500000 0.500000 0.500000 0.01103(6) Uani 1 2 d S . P . .
N1 N 0.73427(18) 0.45114(8) 0.51985(12) 0.0149(3) Uani 1 1 d . . . . .
C1 C 0.8646(2) 0.42841(9) 0.53134(13) 0.0139(3) Uani 1 1 d . . . . .
C2 C 1.0310(2) 0.39960(10) 0.54424(16) 0.0205(4) Uani 1 1 d . . . . .
H2A H 1.051206 0.401029 0.471767 0.031 Uiso 1 1 calc R U . . .
H2B H 1.036816 0.350378 0.570363 0.031 Uiso 1 1 calc R U . . .
H2C H 1.117384 0.427914 0.599304 0.031 Uiso 1 1 calc R U . . .
N2 N 0.63258(18) 0.58530(8) 0.59799(12) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.7103(2) 0.62853(9) 0.65404(14) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.8089(2) 0.68489(10) 0.72400(15) 0.0208(4) Uani 1 1 d . . . . .
H4A H 0.869871 0.711176 0.681841 0.031 Uiso 1 1 calc R U . . .
H4B H 0.890456 0.664302 0.791552 0.031 Uiso 1 1 calc R U . . .
H4C H 0.733048 0.717214 0.745788 0.031 Uiso 1 1 calc R U . . .
N3 N 0.51586(18) 0.55234(8) 0.35529(12) 0.0166(3) Uani 1 1 d . . . . .
C5 C 0.5376(2) 0.57852(10) 0.28006(15) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.5683(3) 0.61188(13) 0.18427(17) 0.0331(5) Uani 1 1 d . . . . .
H6A H 0.667168 0.643113 0.210768 0.050 Uiso 1 1 calc R U . . .
H6B H 0.468844 0.639806 0.142248 0.050 Uiso 1 1 calc R U . . .
H6C H 0.589469 0.575214 0.135230 0.050 Uiso 1 1 calc R U . . .
N5 N 0.9049(2) 0.33711(9) 0.75625(14) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.9092(2) 0.37734(10) 0.82411(15) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.9156(3) 0.42842(10) 0.91234(16) 0.0244(4) Uani 1 1 d . . . . .
H10A H 0.877268 0.405653 0.969869 0.037 Uiso 1 1 calc R U . . .
H10B H 0.841597 0.468718 0.879999 0.037 Uiso 1 1 calc R U . . .
H10C H 1.032125 0.445242 0.946479 0.037 Uiso 1 1 calc R U . . .
Co2 Co 0.66787(3) 0.36648(2) 0.17430(2) 0.01333(5) Uani 1 1 d . . . . .
Br1 Br 0.87851(2) 0.45617(2) 0.23492(2) 0.01885(4) Uani 1 1 d . . . . .
Br2 Br 0.39179(2) 0.41548(2) 0.09622(2) 0.01967(4) Uani 1 1 d . . . . .
Br3 Br 0.73768(2) 0.27786(2) 0.05925(2) 0.01941(4) Uani 1 1 d . . . . .
N4 N 0.67227(19) 0.31372(8) 0.31513(12) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.6694(2) 0.28824(9) 0.39590(15) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.6655(3) 0.25673(10) 0.50050(15) 0.0235(4) Uani 1 1 d . . . . .
H8A H 0.719825 0.288908 0.563015 0.035 Uiso 1 1 calc R U . . .
H8B H 0.726418 0.211422 0.512558 0.035 Uiso 1 1 calc R U . . .
H8C H 0.547712 0.248608 0.496448 0.035 Uiso 1 1 calc R U . . .


_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
Co1 N1 2.1017(14) . ?
Co1 N1 2.1017(14) 3_666 ?
Co1 N2 2.1079(15) . ?
Co1 N2 2.1079(15) 3_666 ?
Co1 N3 2.1122(15) 3_666 ?
Co1 N3 2.1122(15) . ?
N1 C1 1.134(2) . ?
C1 C2 1.450(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.134(2) . ?
C3 C4 1.453(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N3 C5 1.133(2) . ?
C5 C6 1.454(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N5 C9 1.134(3) . ?
C9 C10 1.457(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Co2 N4 2.0216(15) . ?
Co2 Br2 2.3789(3) . ?
Co2 Br1 2.3789(3) . ?
Co2 Br3 2.4025(3) . ?
N4 C7 1.131(2) . ?
C7 C8 1.454(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Co1 N1 180.00(4) . 3_666 ?
N1 Co1 N2 88.45(5) . . ?
N1 Co1 N2 91.55(5) 3_666 . ?
N1 Co1 N2 91.55(5) . 3_666 ?
N1 Co1 N2 88.45(5) 3_666 3_666 ?
N2 Co1 N2 180.0 . 3_666 ?
N1 Co1 N3 90.53(5) . 3_666 ?
N1 Co1 N3 89.47(5) 3_666 3_666 ?
N2 Co1 N3 91.14(6) . 3_666 ?
N2 Co1 N3 88.86(6) 3_666 3_666 ?
N1 Co1 N3 89.47(5) . . ?
N1 Co1 N3 90.53(5) 3_666 . ?
N2 Co1 N3 88.86(6) . . ?
N2 Co1 N3 91.14(6) 3_666 . ?
N3 Co1 N3 180.0 3_666 . ?
C1 N1 Co1 176.20(14) . . ?
N1 C1 C2 179.11(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N2 Co1 176.19(14) . . ?
N2 C3 C4 178.86(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 N3 Co1 174.40(14) . . ?
N3 C5 C6 179.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C9 C10 179.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 Co2 Br2 107.00(4) . . ?
N4 Co2 Br1 105.50(4) . . ?
Br2 Co2 Br1 111.883(11) . . ?
N4 Co2 Br3 104.31(4) . . ?
Br2 Co2 Br3 114.391(11) . . ?
Br1 Co2 Br3 112.862(11) . . ?
C7 N4 Co2 175.15(15) . . ?
N4 C7 C8 179.00(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_FeROP12
_database_code_depnum_ccdc_archive 'CCDC 2054035'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 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         
;
C12 H18 Fe N6, Br6 Fe2 O 
;

_chemical_formula_sum            'C12 H18 Br6 Fe3 N6 O'
_chemical_formula_weight         909.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.39520(10)
_cell_length_b                   12.39520(10)
_cell_length_c                   30.5277(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4061.92(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16669
_cell_measurement_theta_min      4.312
_cell_measurement_theta_max      70.3390

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    23.225
_shelx_estimated_absorpt_T_min   0.123
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 
goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            24700
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         4.345
_diffrn_reflns_theta_max         67.751
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1644
_reflns_number_gt                1639
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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)+(0.0244P)²+13.9314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1644
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.63880(2) 0.49656(2) 0.41810(2) 0.02042(9) Uani 1 1 d . . . . .
Br2 Br 0.80523(2) 0.84452(2) 0.41558(2) 0.02569(9) Uani 1 1 d . . . . .
Fe1 Fe 0.333333 0.666667 0.42514(2) 0.01390(14) Uani 1 3 d S T P . .
Fe2 Fe 0.666667 0.333333 0.39120(2) 0.01323(14) Uani 1 3 d S T P . .
Fe3 Fe 1.000000 1.000000 0.44226(2) 0.01377(14) Uani 1 3 d S T P . .
O1 O 0.666667 0.333333 0.333333 0.0257(9) Uani 1 6 d S T P . .
O2 O 1.000000 1.000000 0.500000 0.0328(11) Uani 1 6 d S T P . .
N2 N 0.33581(19) 0.52176(19) 0.38642(6) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.47681(18) 0.67239(18) 0.46684(6) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.5533(2) 0.6813(2) 0.48982(7) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.3342(2) 0.4371(2) 0.37136(7) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.6518(2) 0.6937(3) 0.51892(8) 0.0243(5) Uani 1 1 d . . . . .
H2A H 0.655384 0.742385 0.544737 0.036 Uiso 1 1 calc R U . . .
H2B H 0.731843 0.736264 0.503494 0.036 Uiso 1 1 calc R U . . .
H2C H 0.634665 0.610870 0.528150 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3324(3) 0.3282(2) 0.35223(8) 0.0249(5) Uani 1 1 d . . . . .
H4A H 0.291194 0.257628 0.372470 0.037 Uiso 1 1 calc R U . . .
H4B H 0.417971 0.346824 0.346955 0.037 Uiso 1 1 calc R U . . .
H4C H 0.286671 0.306996 0.324448 0.037 Uiso 1 1 calc R U . . .


_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
Br1 Fe2 2.3634(3) . ?
Br2 Fe3 2.3566(3) . ?
Fe1 N1 2.159(2) . ?
Fe1 N1 2.159(2) 2_665 ?
Fe1 N1 2.159(2) 3_565 ?
Fe1 N2 2.163(2) . ?
Fe1 N2 2.163(2) 2_665 ?
Fe1 N2 2.163(2) 3_565 ?
Fe2 O1 1.7664(6) . ?
Fe3 O2 1.7625(6) . ?
N2 C3 1.136(3) . ?
N1 C1 1.140(3) . ?
C1 C2 1.455(3) . ?
C3 C4 1.461(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 Fe1 N1 88.77(8) . 2_665 ?
N1 Fe1 N1 88.77(8) . 3_565 ?
N1 Fe1 N1 88.77(8) 2_665 3_565 ?
N1 Fe1 N2 89.77(7) . . ?
N1 Fe1 N2 176.84(8) 2_665 . ?
N1 Fe1 N2 88.40(7) 3_565 . ?
N1 Fe1 N2 88.40(7) . 2_665 ?
N1 Fe1 N2 89.78(7) 2_665 2_665 ?
N1 Fe1 N2 176.84(8) 3_565 2_665 ?
N2 Fe1 N2 92.99(8) . 2_665 ?
N1 Fe1 N2 176.84(8) . 3_565 ?
N1 Fe1 N2 88.40(7) 2_665 3_565 ?
N1 Fe1 N2 89.78(7) 3_565 3_565 ?
N2 Fe1 N2 92.99(8) . 3_565 ?
N2 Fe1 N2 92.98(8) 2_665 3_565 ?
O1 Fe2 Br1 110.331(14) . . ?
O1 Fe2 Br1 110.333(14) . 3_665 ?
Br1 Fe2 Br1 108.596(15) . 3_665 ?
O1 Fe2 Br1 110.333(14) . 2_655 ?
Br1 Fe2 Br1 108.597(15) . 2_655 ?
Br1 Fe2 Br1 108.596(15) 3_665 2_655 ?
O2 Fe3 Br2 110.223(15) . . ?
O2 Fe3 Br2 110.223(15) . 3_675 ?
Br2 Fe3 Br2 108.708(15) . 3_675 ?
O2 Fe3 Br2 110.223(15) . 2_765 ?
Br2 Fe3 Br2 108.710(15) . 2_765 ?
Br2 Fe3 Br2 108.710(15) 3_675 2_765 ?
Fe2 O1 Fe2 180.0 . 16_655 ?
Fe3 O2 Fe3 180.0 . 10_776 ?
C3 N2 Fe1 170.60(19) . . ?
C1 N1 Fe1 176.26(19) . . ?
N1 C1 C2 179.4(3) . . ?
N2 C3 C4 179.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_FeROP11
_database_code_depnum_ccdc_archive 'CCDC 2054033'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-05-04 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         
;
 C32 H38 Co2 N4 O6, 2(C2 H3 Br3 Co N)
;
_chemical_formula_sum            'C36 H44 Br6 Co4 N6 O6'
_chemical_formula_weight         1371.95

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.416(2)
_cell_length_b                   11.156(4)
_cell_length_c                   11.738(4)
_cell_angle_alpha                78.04(3)
_cell_angle_beta                 70.59(2)
_cell_angle_gamma                87.78(2)
_cell_volume                     1257.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6138
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      29.7

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.105
_shelx_estimated_absorpt_T_min   0.253
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            11602
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6632
_reflns_number_gt                4069
_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       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6632
_refine_ls_number_parameters     268
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.822
_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
C1 C -0.0277(3) 0.5811(3) 0.7007(3) 0.0195(7) Uani 1 1 d . . . . .
C2 C 0.0723(4) 0.6624(3) 0.7065(3) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.0494(4) 0.7113(3) 0.8132(3) 0.0243(7) Uani 1 1 d . . . . .
H3 H 0.118021 0.763920 0.814964 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0670(4) 0.6869(3) 0.9148(3) 0.0239(7) Uani 1 1 d . . . . .
C5 C -0.1624(4) 0.6062(3) 0.9087(3) 0.0235(7) Uani 1 1 d . . . . .
H5 H -0.243144 0.585881 0.977790 0.028 Uiso 1 1 calc R U . . .
C6 C -0.1460(4) 0.5532(3) 0.8065(3) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.2012(4) 0.6969(3) 0.6110(3) 0.0262(8) Uani 1 1 d . . . . .
H7 H 0.259850 0.748084 0.628629 0.031 Uiso 1 1 calc R U . . .
C8 C -0.2526(4) 0.4660(3) 0.8200(3) 0.0239(7) Uani 1 1 d . . . . .
H8 H -0.325827 0.453130 0.896044 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0899(4) 0.7482(3) 1.0255(3) 0.0304(8) Uani 1 1 d . . . . .
C10 C -0.1777(8) 0.6660(6) 1.1437(4) 0.103(3) Uani 1 1 d . U . . .
H10A H -0.177983 0.699590 1.214584 0.155 Uiso 1 1 calc R U . . .
H10B H -0.140958 0.583582 1.150513 0.155 Uiso 1 1 calc R U . . .
H10C H -0.271025 0.661588 1.142481 0.155 Uiso 1 1 calc R U . . .
C11 C 0.0457(5) 0.7705(5) 1.0455(5) 0.0603(14) Uani 1 1 d . U . . .
H11A H 0.101325 0.833012 0.976680 0.090 Uiso 1 1 calc R U . . .
H11B H 0.095035 0.693962 1.049403 0.090 Uiso 1 1 calc R U . . .
H11C H 0.026938 0.798720 1.122955 0.090 Uiso 1 1 calc R U . . .
C12 C -0.1537(7) 0.8699(5) 1.0003(5) 0.0729(18) Uani 1 1 d . U . . .
H12A H -0.236840 0.857537 0.981888 0.109 Uiso 1 1 calc R U . . .
H12B H -0.089464 0.924324 0.929484 0.109 Uiso 1 1 calc R U . . .
H12C H -0.176480 0.906886 1.073033 0.109 Uiso 1 1 calc R U . . .
C13 C 0.3273(4) 0.3478(3) 0.4981(3) 0.0278(8) Uani 1 1 d . . . . .
C14 C 0.4213(4) 0.2554(4) 0.5250(4) 0.0392(9) Uani 1 1 d . . . . .
H14A H 0.502419 0.295557 0.526806 0.059 Uiso 1 1 calc R U . . .
H14B H 0.447983 0.206416 0.460973 0.059 Uiso 1 1 calc R U . . .
H14C H 0.376817 0.201808 0.605504 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0016(4) 0.8361(3) 0.3805(3) 0.0273(8) Uani 1 1 d . . . . .
C16 C -0.0576(4) 0.9560(4) 0.3643(4) 0.0399(10) Uani 1 1 d . . . . .
H16A H 0.013351 1.019933 0.342814 0.060 Uiso 1 1 calc R U . . .
H16B H -0.129181 0.964001 0.441240 0.060 Uiso 1 1 calc R U . . .
H16C H -0.096788 0.964981 0.297874 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5589(4) 0.1718(4) -0.0842(4) 0.0389(10) Uani 1 1 d . . . . .
C18 C 0.5786(5) 0.1589(5) -0.2094(4) 0.0596(15) Uani 1 1 d . . . . .
H18A H 0.497506 0.118867 -0.211363 0.089 Uiso 1 1 calc R U . . .
H18B H 0.657993 0.108964 -0.237215 0.089 Uiso 1 1 calc R U . . .
H18C H 0.593674 0.240081 -0.264082 0.089 Uiso 1 1 calc R U . . .
N1 N 0.2537(3) 0.4196(3) 0.4783(3) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.0475(3) 0.7431(3) 0.3923(3) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.5410(4) 0.1807(3) 0.0145(3) 0.0414(8) Uani 1 1 d . . . . .
O1 O -0.0077(2) 0.5319(2) 0.60492(19) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.2456(2) 0.6686(2) 0.5090(2) 0.0281(6) Uani 1 1 d . . . . .
O3 O -0.2594(2) 0.4063(2) 0.7440(2) 0.0252(5) Uani 1 1 d . . . . .
Co1 Co 0.14031(5) 0.57261(4) 0.43526(4) 0.02102(11) Uani 1 1 d . . . . .
Co2 Co 0.50454(5) 0.19684(5) 0.19128(5) 0.02883(12) Uani 1 1 d . . . . .
Br1 Br 0.56760(4) 0.40115(4) 0.18532(4) 0.03664(10) Uani 1 1 d . . . . .
Br2 Br 0.27131(4) 0.13860(4) 0.29963(4) 0.04160(11) Uani 1 1 d . . . . .
Br3 Br 0.64746(4) 0.05589(3) 0.27119(4) 0.03545(10) Uani 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
C1 O1 1.304(4) . ?
C1 C6 1.418(5) . ?
C1 C2 1.435(4) . ?
C2 C3 1.414(4) . ?
C2 C7 1.438(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C9 1.537(4) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.452(5) . ?
C7 O2 1.234(4) . ?
C7 H7 0.9500 . ?
C8 O3 1.239(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.506(6) . ?
C9 C10 1.516(6) . ?
C9 C11 1.544(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.130(5) . ?
C13 C14 1.454(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.127(5) . ?
C15 C16 1.454(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.136(5) . ?
C17 C18 1.452(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 Co1 2.108(3) . ?
N2 Co1 2.143(3) . ?
N3 Co2 2.027(4) . ?
O1 Co1 2.046(2) . ?
O1 Co1 2.068(2) 2_566 ?
O2 Co1 2.050(2) . ?
O3 Co1 2.026(2) 2_566 ?
Co2 Br1 2.3771(10) . ?
Co2 Br2 2.3807(10) . ?
Co2 Br3 2.3883(9) . ?

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 C1 C6 122.1(3) . . ?
O1 C1 C2 121.5(3) . . ?
C6 C1 C2 116.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 115.3(3) . . ?
C1 C2 C7 124.5(3) . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 115.7(3) . . ?
C3 C4 C9 121.3(3) . . ?
C5 C4 C9 123.0(3) . . ?
C4 C5 C6 123.9(3) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C8 115.9(3) . . ?
C1 C6 C8 123.7(3) . . ?
O2 C7 C2 128.4(3) . . ?
O2 C7 H7 115.8 . . ?
C2 C7 H7 115.8 . . ?
O3 C8 C6 127.7(3) . . ?
O3 C8 H8 116.1 . . ?
C6 C8 H8 116.1 . . ?
C12 C9 C10 111.6(5) . . ?
C12 C9 C4 108.4(3) . . ?
C10 C9 C4 110.7(3) . . ?
C12 C9 C11 108.6(4) . . ?
C10 C9 C11 106.1(4) . . ?
C4 C9 C11 111.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 179.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 179.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 178.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 N1 Co1 171.5(3) . . ?
C15 N2 Co1 172.3(3) . . ?
C17 N3 Co2 178.8(4) . . ?
C1 O1 Co1 129.2(2) . . ?
C1 O1 Co1 129.4(2) . 2_566 ?
Co1 O1 Co1 99.59(9) . 2_566 ?
C7 O2 Co1 126.0(2) . . ?
C8 O3 Co1 127.5(2) . 2_566 ?
O3 Co1 O1 167.74(8) 2_566 . ?
O3 Co1 O2 103.68(10) 2_566 . ?
O1 Co1 O2 88.56(9) . . ?
O3 Co1 O1 87.35(9) 2_566 2_566 ?
O1 Co1 O1 80.41(9) . 2_566 ?
O2 Co1 O1 168.96(9) . 2_566 ?
O3 Co1 N1 88.92(11) 2_566 . ?
O1 Co1 N1 92.50(11) . . ?
O2 Co1 N1 87.22(11) . . ?
O1 Co1 N1 92.82(10) 2_566 . ?
O3 Co1 N2 89.89(11) 2_566 . ?
O1 Co1 N2 90.32(11) . . ?
O2 Co1 N2 85.44(11) . . ?
O1 Co1 N2 94.95(11) 2_566 . ?
N1 Co1 N2 172.07(11) . . ?
N3 Co2 Br1 107.23(10) . . ?
N3 Co2 Br2 106.48(10) . . ?
Br1 Co2 Br2 115.68(4) . . ?
N3 Co2 Br3 106.79(11) . . ?
Br1 Co2 Br3 110.03(3) . . ?
Br2 Co2 Br3 110.17(4) . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_FeROP1
_database_code_depnum_ccdc_archive 'CCDC 2054037'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

_vrf_PLAT112_FeROP1              
;
RESPONSE: The reflections with l odd have a mean intensity 
significantly different from zero. The refinement is stable using
all reflections without the need for restraints. 
There is psuedosymmetry - it is possible to overlay the two molecules 
by halving the c-axis, but the overlap is not exact. 
There is no compelling evidence that c should be halved. 
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H40 Br Fe N4 O2), 2(C2 H3 N), Br6 Fe2 O'
_chemical_formula_sum            'C96 H86 Br8 Fe4 N10 O5'
_chemical_formula_weight         2322.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H86 Br8 Fe4 N10 O5'
_chemical_oxdiff_usercomment     FeMeEhtyl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   15.6606(4)
_cell_length_b                   16.0326(4)
_cell_length_c                   37.4062(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.896(3)
_cell_angle_gamma                90
_cell_volume                     9252.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      67.1860
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    9.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            68070
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.14
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  23.00   0.50   10.00    --    5.00   8.00 -14.00   70
  2  ω    -28.00  89.00   0.50   10.00    --    0.00  57.00  90.00  234
  3  ω    -87.00 -38.00   0.50   10.00    --    0.00  57.00  90.00   98
  4  ω   -162.00  -4.00   0.50   40.00    --  -90.00   8.00 -14.00  316
  5  ω   -172.00-146.00   0.50   40.00    --  -90.00  43.00 -30.00   52
  6  ω   -137.00-110.00   0.50   40.00    --  -90.00  43.00 -30.00   54
  7  ω   -141.00 -82.00   0.50   40.00    --  -90.00  57.00 -30.00  118
  8  ω    -38.00 -12.00   0.50   40.00    --  -90.00  57.00 -30.00   52
  9  ω   -179.00 -83.00   0.50   40.00    --  -90.00  57.00-180.00  192
 10  ω    -50.00 -12.00   0.50   40.00    --  -90.00  57.00-180.00   76
 11  ω   -178.00-145.00   0.50   40.00    --  -90.00  57.00 -30.00   66
 12  ω   -179.00 -86.00   0.50   40.00    --  -90.00  57.00-150.00  186
 13  ω   -141.00  -1.00   0.50   40.00    --  -90.00  60.00  60.00  280
 14  ω   -133.00 -83.00   0.50   40.00    --  -90.00  60.00 150.00  100
 15  ω    -65.00 -39.00   0.50   40.00    --  -90.00  60.00 -60.00   52
 16  ω   -179.00-145.00   0.50   40.00    --  -90.00  60.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0642516000
_diffrn_orient_matrix_UB_12      0.0032284000
_diffrn_orient_matrix_UB_13      0.0361068000
_diffrn_orient_matrix_UB_21      0.0752689000
_diffrn_orient_matrix_UB_22      0.0139140000
_diffrn_orient_matrix_UB_23      -0.0209892000
_diffrn_orient_matrix_UB_31      -0.0130809000
_diffrn_orient_matrix_UB_32      0.0950512000
_diffrn_orient_matrix_UB_33      0.0018606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9942
_reflns_number_total             16805
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         16805
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.013
_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)+(0.0877P)²+1.8599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_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. Restrained distances
 Fe3-Br4 \\sim Fe3-Br5 \\sim Fe3-Br3 \\sim Fe3-Br3A \\sim Fe3-Br4A \\sim
Fe3-Br5A
 with sigma of 0.02
 Br3-Br4 \\sim Br4-Br5 \\sim Br5-Br3
 with sigma of 0.02
3. Others
 Sof(Br5A)=Sof(Fe3A)=Sof(Br4A)=Sof(Br3A)=1-FVAR(1)
 Sof(Br3)=Sof(Br4)=Sof(Br5)=Sof(Fe3)=FVAR(1)
 Fixed Uiso: Br5A(0.065) Fe3A(0.028) Br4A(0.065) Br3A(0.065)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C38(H38A,H38B), C39(H39A,H39B), C65(H65A,
 H65B), C66(H66A,H66B), C88(H88A,H88B), C89(H89A,H89B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C28(H28),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
 C43(H43), C44(H44), C46(H46), N6(H6), N8(H8A), C53(H53), C55(H55), C58(H58),
 C60(H60), C61(H61), C62(H62), C63(H63), C68(H68), C69(H69), C70(H70), C71(H71),
  C73(H73), C76(H76), C78(H78), C81(H81), C83(H83), C84(H84), C85(H85),
 C86(H86), C91(H91), C92(H92), C93(H93), C94(H94), C96(H96)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C30(H30A,H30B,H30C), C57(H57A,H57B,H57C), C80(H80A,H80B,
 H80C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_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 0.63302(7) 0.55294(7) 0.40744(3) 0.0186(3) Uani 1 1 d . . . . .
Br1 Br 0.70175(5) 0.43051(5) 0.44300(2) 0.0282(2) Uani 1 1 d . . . . .
O1 O 0.5427(3) 0.5648(3) 0.43908(13) 0.0233(12) Uani 1 1 d . . . . .
O2 O 0.7279(3) 0.5456(3) 0.37726(13) 0.0213(11) Uani 1 1 d . . . . .
N1 N 0.5271(4) 0.5347(4) 0.36395(17) 0.0212(14) Uani 1 1 d . . . . .
N2 N 0.7634(4) 0.4287(4) 0.33471(16) 0.0193(14) Uani 1 1 d . . . . .
H2 H 0.743071 0.442592 0.354406 0.023 Uiso 1 1 calc R U . . .
N3 N 0.6560(4) 0.6845(4) 0.40698(17) 0.0222(14) Uani 1 1 d . . . . .
N4 N 0.5384(4) 0.6164(4) 0.50390(16) 0.0192(14) Uani 1 1 d . . . . .
H4 H 0.567281 0.602240 0.486620 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4572(5) 0.5612(4) 0.4332(2) 0.0193(16) Uani 1 1 d . . . . .
C2 C 0.4113(5) 0.5800(4) 0.4619(2) 0.0203(16) Uani 1 1 d . . . . .
C3 C 0.3201(5) 0.5713(4) 0.4563(2) 0.0228(17) Uani 1 1 d . . . . .
H3 H 0.290479 0.584367 0.475707 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2723(5) 0.5446(5) 0.4239(2) 0.0211(17) Uani 1 1 d . . . . .
C5 C 0.3180(5) 0.5296(4) 0.3955(2) 0.0185(16) Uani 1 1 d . . . . .
H5 H 0.286345 0.512467 0.372697 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4083(5) 0.5387(5) 0.39890(19) 0.0188(16) Uani 1 1 d . . . . .
C7 C 0.1769(5) 0.5315(5) 0.4191(2) 0.0245(18) Uani 1 1 d . . . . .
H7A H 0.164321 0.471596 0.418131 0.037 Uiso 1 1 calc R U . . .
H7B H 0.148872 0.557934 0.396517 0.037 Uiso 1 1 calc R U . . .
H7C H 0.154714 0.556411 0.439647 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4462(5) 0.5279(5) 0.3666(2) 0.0232(17) Uani 1 1 d . . . . .
H8 H 0.407437 0.514257 0.344963 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5502(5) 0.5298(5) 0.3284(2) 0.0234(18) Uani 1 1 d . . . . .
C10 C 0.5711(5) 0.6043(5) 0.3128(2) 0.0273(19) Uani 1 1 d . . . . .
H10 H 0.566203 0.655462 0.325086 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5987(6) 0.6049(7) 0.2800(2) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.612430 0.656080 0.269505 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6065(6) 0.5297(7) 0.2623(3) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.627615 0.529291 0.239990 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5837(5) 0.4557(7) 0.2770(2) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.587423 0.405139 0.264159 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5551(5) 0.4536(6) 0.3105(2) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.5350(6) 0.3720(5) 0.3264(2) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.512372 0.332990 0.306490 0.043 Uiso 1 1 calc R U . . .
H15B H 0.488985 0.380336 0.341206 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6160(6) 0.3319(5) 0.3507(2) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.643399 0.374394 0.368153 0.039 Uiso 1 1 calc R U . . .
H16B H 0.595986 0.285871 0.364834 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6832(5) 0.2984(5) 0.3306(2) 0.0269(18) Uani 1 1 d . . . . .
C18 C 0.6742(6) 0.2163(5) 0.3179(2) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.625471 0.184460 0.321840 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7346(7) 0.1808(5) 0.2999(3) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.727648 0.124894 0.291515 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8059(6) 0.2271(5) 0.2940(2) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.848443 0.201908 0.282239 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8154(6) 0.3076(5) 0.3049(2) 0.0277(19) Uani 1 1 d . . . . .
H21 H 0.863591 0.339357 0.300271 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7533(5) 0.3435(5) 0.3230(2) 0.0229(17) Uani 1 1 d . . . . .
C23 C 0.8001(5) 0.4870(5) 0.3186(2) 0.0245(18) Uani 1 1 d . . . . .
H23 H 0.827924 0.471323 0.298990 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7605(5) 0.6004(5) 0.3575(2) 0.0209(17) Uani 1 1 d . . . . .
C25 C 0.8013(5) 0.5727(5) 0.3283(2) 0.0225(17) Uani 1 1 d . . . . .
C26 C 0.8371(5) 0.6296(5) 0.3066(2) 0.0221(17) Uani 1 1 d . . . . .
H26 H 0.865214 0.609244 0.287783 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8324(5) 0.7150(5) 0.3119(2) 0.0274(19) Uani 1 1 d . . . . .
C28 C 0.7905(5) 0.7414(5) 0.3394(2) 0.0271(19) Uani 1 1 d . . . . .
H28 H 0.786850 0.799774 0.343401 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7527(5) 0.6875(5) 0.3621(2) 0.0201(16) Uani 1 1 d . . . . .
C30 C 0.8713(6) 0.7758(5) 0.2886(2) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.826220 0.795786 0.268964 0.049 Uiso 1 1 calc R U . . .
H30B H 0.917127 0.748110 0.278157 0.049 Uiso 1 1 calc R U . . .
H30C H 0.895895 0.823223 0.303410 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7046(5) 0.7251(5) 0.3878(2) 0.0235(17) Uani 1 1 d . . . . .
H31 H 0.708634 0.783893 0.390809 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6095(5) 0.7376(5) 0.4284(2) 0.0227(17) Uani 1 1 d . . . . .
C33 C 0.5283(5) 0.7652(5) 0.4129(2) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.505012 0.749819 0.388637 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4806(6) 0.8147(6) 0.4320(3) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.424547 0.833322 0.421048 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5145(6) 0.8372(5) 0.4672(3) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.482295 0.872068 0.480569 0.046 Uiso 1 1 calc R U . . .
C36 C 0.5954(6) 0.8088(5) 0.4830(2) 0.0288(19) Uani 1 1 d . . . . .
H36 H 0.618199 0.824343 0.507252 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6444(5) 0.7578(5) 0.4641(2) 0.0255(18) Uani 1 1 d . . . . .
C38 C 0.7305(5) 0.7245(5) 0.4832(2) 0.0264(18) Uani 1 1 d . . . . .
H38A H 0.759428 0.767896 0.499827 0.032 Uiso 1 1 calc R U . . .
H38B H 0.767748 0.713033 0.464900 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7226(5) 0.6433(5) 0.5053(2) 0.0262(18) Uani 1 1 d . . . . .
H39A H 0.690172 0.600993 0.489110 0.031 Uiso 1 1 calc R U . . .
H39B H 0.781318 0.620932 0.514172 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6778(5) 0.6569(5) 0.5369(2) 0.0249(18) Uani 1 1 d . . . . .
C41 C 0.7284(6) 0.6841(5) 0.5693(2) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.789211 0.690436 0.570680 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6907(7) 0.7021(6) 0.5998(3) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.725759 0.722381 0.621290 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6033(7) 0.6907(5) 0.5987(2) 0.040(2) Uani 1 1 d . . . . .
H43 H 0.578188 0.703012 0.619531 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5511(6) 0.6610(5) 0.5671(2) 0.0279(19) Uani 1 1 d . . . . .
H44 H 0.490907 0.651874 0.566346 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5889(5) 0.6451(5) 0.5366(2) 0.0231(17) Uani 1 1 d . . . . .
C46 C 0.4543(5) 0.6082(4) 0.4961(2) 0.0228(17) Uani 1 1 d . . . . .
H46 H 0.420631 0.621692 0.514179 0.027 Uiso 1 1 calc R U . . .
Fe2 Fe 0.36463(7) 0.44820(7) 0.08951(3) 0.0173(3) Uani 1 1 d . . . . .
Br2 Br 0.28668(5) 0.56825(5) 0.05520(2) 0.0274(2) Uani 1 1 d . . . . .
N5 N 0.3513(4) 0.3147(4) 0.08702(16) 0.0195(14) Uani 1 1 d . . . . .
N6 N 0.4734(4) 0.3887(4) -0.00501(16) 0.0183(14) Uani 1 1 d . . . . .
H6 H 0.440458 0.403683 0.010724 0.022 Uiso 1 1 calc R U . . .
N7 N 0.4662(4) 0.4666(4) 0.13467(16) 0.0182(13) Uani 1 1 d . . . . .
N8 N 0.2214(4) 0.5496(4) 0.16418(16) 0.0172(13) Uani 1 1 d . . . . .
H8A H 0.239759 0.542459 0.143434 0.021 Uiso 1 1 calc R U . . .
O3 O 0.2664(3) 0.4437(3) 0.11850(13) 0.0220(11) Uani 1 1 d . . . . .
O4 O 0.4594(3) 0.4465(3) 0.05897(13) 0.0218(11) Uani 1 1 d . . . . .
C51 C 0.2382(5) 0.3830(5) 0.1368(2) 0.0205(17) Uani 1 1 d . . . . .
C52 C 0.1949(5) 0.4025(5) 0.1663(2) 0.0217(17) Uani 1 1 d . . . . .
C53 C 0.1654(5) 0.3378(5) 0.1866(2) 0.0246(18) Uani 1 1 d . . . . .
H53 H 0.136775 0.352221 0.206200 0.030 Uiso 1 1 calc R U . . .
C54 C 0.1759(5) 0.2556(5) 0.1795(2) 0.0242(18) Uani 1 1 d . . . . .
C55 C 0.2196(5) 0.2368(5) 0.1509(2) 0.0261(18) Uani 1 1 d . . . . .
H55 H 0.228080 0.179777 0.145672 0.031 Uiso 1 1 calc R U . . .
C56 C 0.2517(5) 0.2977(4) 0.1294(2) 0.0193(16) Uani 1 1 d . . . . .
C57 C 0.1481(6) 0.1871(5) 0.2020(3) 0.037(2) Uani 1 1 d . . . . .
H57A H 0.194686 0.145783 0.207399 0.055 Uiso 1 1 calc R U . . .
H57B H 0.095984 0.160288 0.188698 0.055 Uiso 1 1 calc R U . . .
H57C H 0.135440 0.210258 0.224806 0.055 Uiso 1 1 calc R U . . .
C58 C 0.3037(5) 0.2695(5) 0.1037(2) 0.0234(17) Uani 1 1 d . . . . .
H58 H 0.302616 0.211400 0.098653 0.028 Uiso 1 1 calc R U . . .
C59 C 0.4038(5) 0.2678(5) 0.0659(2) 0.0243(18) Uani 1 1 d . . . . .
C60 C 0.4860(6) 0.2460(5) 0.0822(2) 0.029(2) Uani 1 1 d . . . . .
H60 H 0.506999 0.263684 0.106327 0.035 Uiso 1 1 calc R U . . .
C61 C 0.5385(6) 0.1987(6) 0.0641(2) 0.040(2) Uani 1 1 d . . . . .
H61 H 0.595477 0.184183 0.075506 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5065(6) 0.1725(6) 0.0286(3) 0.039(2) Uani 1 1 d . . . . .
H62 H 0.541713 0.139601 0.015796 0.047 Uiso 1 1 calc R U . . .
C63 C 0.4243(6) 0.1944(5) 0.0124(2) 0.034(2) Uani 1 1 d . . . . .
H63 H 0.402728 0.175102 -0.011443 0.041 Uiso 1 1 calc R U . . .
C64 C 0.3716(5) 0.2441(5) 0.0300(2) 0.0243(18) Uani 1 1 d . . . . .
C65 C 0.2841(5) 0.2726(5) 0.0104(2) 0.0277(19) Uani 1 1 d . . . . .
H65A H 0.245544 0.282532 0.028318 0.033 Uiso 1 1 calc R U . . .
H65B H 0.258023 0.227823 -0.006191 0.033 Uiso 1 1 calc R U . . .
C66 C 0.2898(5) 0.3542(5) -0.0120(2) 0.0277(19) Uani 1 1 d . . . . .
H66A H 0.230539 0.372753 -0.022566 0.033 Uiso 1 1 calc R U . . .
H66B H 0.317265 0.398679 0.004386 0.033 Uiso 1 1 calc R U . . .
C67 C 0.3408(5) 0.3415(5) -0.0418(2) 0.0279(19) Uani 1 1 d . . . . .
C68 C 0.2997(6) 0.3077(5) -0.0747(2) 0.032(2) Uani 1 1 d . . . . .
H68 H 0.239143 0.297359 -0.078054 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3434(7) 0.2888(6) -0.1025(2) 0.041(2) Uani 1 1 d . . . . .
H69 H 0.313064 0.266294 -0.124578 0.049 Uiso 1 1 calc R U . . .
C70 C 0.4324(6) 0.3028(5) -0.0984(2) 0.036(2) Uani 1 1 d . . . . .
H70 H 0.463144 0.288928 -0.117322 0.043 Uiso 1 1 calc R U . . .
C71 C 0.4757(6) 0.3373(5) -0.0662(2) 0.0263(18) Uani 1 1 d . . . . .
H71 H 0.536187 0.347818 -0.063051 0.032 Uiso 1 1 calc R U . . .
C72 C 0.4296(5) 0.3561(5) -0.0385(2) 0.0216(17) Uani 1 1 d . . . . .
C73 C 0.5562(5) 0.3991(5) 0.0052(2) 0.0217(17) Uani 1 1 d . . . . .
H73 H 0.593249 0.386551 -0.011718 0.026 Uiso 1 1 calc R U . . .
C74 C 0.5442(5) 0.4485(4) 0.0672(2) 0.0190(16) Uani 1 1 d . . . . .
C75 C 0.5946(5) 0.4280(4) 0.0399(2) 0.0176(16) Uani 1 1 d . . . . .
C76 C 0.6854(5) 0.4360(4) 0.0475(2) 0.0208(16) Uani 1 1 d . . . . .
H76 H 0.717654 0.425319 0.028731 0.025 Uiso 1 1 calc R U . . .
C77 C 0.7298(5) 0.4591(5) 0.0816(2) 0.0224(17) Uani 1 1 d . . . . .
C78 C 0.6811(5) 0.4735(5) 0.1086(2) 0.0221(17) Uani 1 1 d . . . . .
H78 H 0.710151 0.489058 0.132096 0.026 Uiso 1 1 calc R U . . .
C79 C 0.5894(5) 0.4659(5) 0.1025(2) 0.0198(17) Uani 1 1 d . . . . .
C80 C 0.8263(5) 0.4706(6) 0.0885(2) 0.032(2) Uani 1 1 d . . . . .
H80A H 0.839991 0.530104 0.087411 0.049 Uiso 1 1 calc R U . . .
H80B H 0.851351 0.440536 0.069935 0.049 Uiso 1 1 calc R U . . .
H80C H 0.850628 0.448667 0.112523 0.049 Uiso 1 1 calc R U . . .
C81 C 0.5493(5) 0.4742(5) 0.1345(2) 0.0227(17) Uani 1 1 d . . . . .
H81 H 0.586016 0.485965 0.156881 0.027 Uiso 1 1 calc R U . . .
C82 C 0.4419(5) 0.4646(5) 0.1703(2) 0.0207(17) Uani 1 1 d . . . . .
C83 C 0.4231(5) 0.3862(5) 0.1829(2) 0.0268(19) Uani 1 1 d . . . . .
H83 H 0.429012 0.337943 0.168750 0.032 Uiso 1 1 calc R U . . .
C84 C 0.3956(5) 0.3786(6) 0.2163(2) 0.031(2) Uani 1 1 d . . . . .
H84 H 0.385038 0.325007 0.225506 0.037 Uiso 1 1 calc R U . . .
C85 C 0.3838(5) 0.4494(6) 0.2360(2) 0.032(2) Uani 1 1 d . . . . .
H85 H 0.363246 0.444847 0.258334 0.038 Uiso 1 1 calc R U . . .
C86 C 0.4020(5) 0.5264(6) 0.2229(2) 0.0281(19) Uani 1 1 d . . . . .
H86 H 0.394234 0.574619 0.236788 0.034 Uiso 1 1 calc R U . . .
C87 C 0.4313(5) 0.5359(5) 0.1902(2) 0.0251(18) Uani 1 1 d . . . . .
C88 C 0.4472(5) 0.6230(5) 0.1769(2) 0.0261(18) Uani 1 1 d . . . . .
H88A H 0.493451 0.620553 0.161938 0.031 Uiso 1 1 calc R U . . .
H88B H 0.467994 0.659096 0.198127 0.031 Uiso 1 1 calc R U . . .
C89 C 0.3651(6) 0.6629(5) 0.1542(2) 0.0275(19) Uani 1 1 d . . . . .
H89A H 0.382158 0.714675 0.142902 0.033 Uiso 1 1 calc R U . . .
H89B H 0.341286 0.624019 0.134454 0.033 Uiso 1 1 calc R U . . .
C90 C 0.2946(5) 0.6835(5) 0.1756(2) 0.0258(18) Uani 1 1 d . . . . .
C91 C 0.2974(6) 0.7612(5) 0.1943(2) 0.031(2) Uani 1 1 d . . . . .
H91 H 0.344804 0.797959 0.193801 0.038 Uiso 1 1 calc R U . . .
C92 C 0.2324(7) 0.7841(6) 0.2130(3) 0.041(2) Uani 1 1 d . . . . .
H92 H 0.234396 0.837074 0.224443 0.049 Uiso 1 1 calc R U . . .
C93 C 0.1648(6) 0.7309(6) 0.2151(3) 0.042(2) Uani 1 1 d . . . . .
H93 H 0.120914 0.746708 0.228380 0.050 Uiso 1 1 calc R U . . .
C94 C 0.1607(5) 0.6551(5) 0.1981(2) 0.0280(19) Uani 1 1 d . . . . .
H94 H 0.113122 0.618846 0.199086 0.034 Uiso 1 1 calc R U . . .
C95 C 0.2259(5) 0.6312(5) 0.1795(2) 0.0262(18) Uani 1 1 d . . . . .
C96 C 0.1920(5) 0.4855(5) 0.1791(2) 0.0240(18) Uani 1 1 d . . . . .
H96 H 0.166571 0.494629 0.200030 0.029 Uiso 1 1 calc R U . . .
N9 N 0.4330(7) 0.8391(8) 0.5536(4) 0.097(4) Uani 1 1 d . . . . .
C101 C 0.4882(8) 0.8786(9) 0.5685(3) 0.065(4) Uani 1 1 d . . . . .
C102 C 0.5599(7) 0.9295(8) 0.5851(3) 0.069(4) Uani 1 1 d . . . . .
H10A H 0.585362 0.957517 0.566089 0.104 Uiso 1 1 calc R U . . .
H10B H 0.603815 0.894344 0.599655 0.104 Uiso 1 1 calc R U . . .
H10C H 0.539385 0.971456 0.600663 0.104 Uiso 1 1 calc R U . . .
N10 N 0.5553(6) 0.1342(7) -0.0526(3) 0.069(3) Uani 1 1 d . . . . .
C103 C 0.4987(7) 0.0925(8) -0.0655(3) 0.052(3) Uani 1 1 d . . . . .
C104 C 0.4274(7) 0.0395(8) -0.0818(3) 0.067(3) Uani 1 1 d . . . . .
H10D H 0.450326 -0.011870 -0.090659 0.101 Uiso 1 1 calc R U . . .
H10E H 0.392051 0.068986 -0.102042 0.101 Uiso 1 1 calc R U . . .
H10F H 0.391533 0.025684 -0.063532 0.101 Uiso 1 1 calc R U . . .
Br3 Br 0.72429(7) 0.94679(7) 0.28507(3) 0.0364(3) Uani 0.9337(14) 1 d D . P A 1
Br4 Br 0.52637(7) 1.00871(8) 0.32608(3) 0.0474(3) Uani 0.9337(14) 1 d D . P A 1
Br5 Br 0.52085(8) 0.81319(7) 0.26357(4) 0.0501(3) Uani 0.9337(14) 1 d D . P A 1
Fe3 Fe 0.57179(9) 0.94999(8) 0.27506(4) 0.0254(3) Uani 0.9337(14) 1 d D . P A 1
O5 O 0.5328(4) 1.0101(4) 0.23593(17) 0.0441(17) Uani 1 1 d . . . . .
Fe4 Fe 0.44400(9) 1.01605(9) 0.19949(4) 0.0322(3) Uani 1 1 d . . . . .
Br6 Br 0.31040(7) 0.99942(6) 0.21950(3) 0.0475(3) Uani 1 1 d . . . . .
Br7 Br 0.46349(7) 0.90933(7) 0.15779(3) 0.0479(3) Uani 1 1 d . . . . .
Br8 Br 0.43746(7) 1.14701(6) 0.17077(3) 0.0471(3) Uani 1 1 d . . . . .
Br5A Br 0.5576(13) 0.8421(12) 0.3263(5) 0.065 Uiso 0.0663(14) 1 d . U P A 2
Fe3A Fe 0.5546(13) 0.9724(12) 0.2981(6) 0.028 Uiso 0.0663(14) 1 d . U P A 2
Br4A Br 0.5395(13) 1.0820(12) 0.3403(6) 0.065 Uiso 0.0663(14) 1 d . U P A 2
Br3A Br 0.6863(15) 0.9905(14) 0.2811(6) 0.065 Uiso 0.0663(14) 1 d . U P A 2


_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 Br1 2.5078(14) . ?
Fe1 O1 2.003(5) . ?
Fe1 O2 2.018(5) . ?
Fe1 N1 2.134(7) . ?
Fe1 N3 2.140(7) . ?
O1 C1 1.321(9) . ?
O2 C24 1.308(9) . ?
N1 C8 1.293(10) . ?
N1 C9 1.438(9) . ?
N2 H2 0.8800 . ?
N2 C22 1.436(9) . ?
N2 C23 1.298(10) . ?
N3 C31 1.307(10) . ?
N3 C32 1.448(9) . ?
N4 H4 0.8800 . ?
N4 C45 1.414(9) . ?
N4 C46 1.306(9) . ?
C1 C2 1.423(10) . ?
C1 C6 1.424(10) . ?
C2 C3 1.414(10) . ?
C2 C46 1.413(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(10) . ?
C4 C5 1.400(10) . ?
C4 C7 1.489(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(10) . ?
C6 C8 1.445(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(11) . ?
C9 C14 1.402(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(12) . ?
C14 C15 1.493(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.565(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.494(11) . ?
C17 C18 1.397(11) . ?
C17 C22 1.384(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(11) . ?
C23 H23 0.9500 . ?
C23 C25 1.419(11) . ?
C24 C25 1.427(10) . ?
C24 C29 1.414(10) . ?
C25 C26 1.402(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(11) . ?
C27 C28 1.381(11) . ?
C27 C30 1.505(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.411(10) . ?
C29 C31 1.449(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C33 1.378(11) . ?
C32 C37 1.392(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(11) . ?
C37 C38 1.510(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.559(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.490(11) . ?
C40 C41 1.399(11) . ?
C40 C45 1.402(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(11) . ?
C46 H46 0.9500 . ?
Fe2 Br2 2.5106(14) . ?
Fe2 N5 2.151(6) . ?
Fe2 N7 2.133(6) . ?
Fe2 O3 2.030(5) . ?
Fe2 O4 2.023(5) . ?
N5 C58 1.278(10) . ?
N5 C59 1.446(9) . ?
N6 H6 0.8800 . ?
N6 C72 1.422(9) . ?
N6 C73 1.298(9) . ?
N7 C81 1.309(9) . ?
N7 C82 1.448(9) . ?
N8 H8A 0.8800 . ?
N8 C95 1.425(10) . ?
N8 C96 1.291(9) . ?
O3 C51 1.310(9) . ?
O4 C74 1.312(8) . ?
C51 C52 1.426(10) . ?
C51 C56 1.419(10) . ?
C52 C53 1.410(11) . ?
C52 C96 1.417(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(11) . ?
C54 C55 1.397(11) . ?
C54 C57 1.494(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(11) . ?
C56 C58 1.435(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 C60 1.371(11) . ?
C59 C64 1.402(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.400(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.372(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(11) . ?
C64 C65 1.510(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.563(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.491(11) . ?
C67 C68 1.399(11) . ?
C67 C72 1.394(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.373(12) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(11) . ?
C73 H73 0.9500 . ?
C73 C75 1.413(10) . ?
C74 C75 1.431(10) . ?
C74 C79 1.415(10) . ?
C75 C76 1.407(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(10) . ?
C77 C78 1.384(11) . ?
C77 C80 1.501(11) . ?
C78 H78 0.9500 . ?
C78 C79 1.421(10) . ?
C79 C81 1.448(10) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 C83 1.392(11) . ?
C82 C87 1.388(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.381(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.375(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.388(11) . ?
C87 C88 1.518(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.552(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.506(11) . ?
C90 C91 1.424(11) . ?
C90 C95 1.392(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.381(13) . ?
C92 H92 0.9500 . ?
C92 C93 1.371(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.368(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.386(11) . ?
C96 H96 0.9500 . ?
N9 C101 1.137(15) . ?
C101 C102 1.440(17) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N10 C103 1.149(14) . ?
C103 C104 1.451(17) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
Br3 Fe3 2.3535(17) . ?
Br4 Fe3 2.3454(18) . ?
Br5 Fe3 2.3481(17) . ?
Fe3 O5 1.771(6) . ?
O5 Fe4 1.775(6) . ?
O5 Fe3A 2.37(2) . ?
Fe4 Br6 2.3552(17) . ?
Fe4 Br7 2.3702(18) . ?
Fe4 Br8 2.3528(17) . ?
Br5A Fe3A 2.34(3) . ?
Fe3A Br4A 2.40(3) . ?
Fe3A Br3A 2.28(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
O1 Fe1 Br1 92.47(15) . . ?
O1 Fe1 O2 176.9(2) . . ?
O1 Fe1 N1 85.9(2) . . ?
O1 Fe1 N3 92.7(2) . . ?
O2 Fe1 Br1 87.75(15) . . ?
O2 Fe1 N1 96.6(2) . . ?
O2 Fe1 N3 85.0(2) . . ?
N1 Fe1 Br1 120.22(17) . . ?
N1 Fe1 N3 103.8(2) . . ?
N3 Fe1 Br1 135.91(17) . . ?
C1 O1 Fe1 134.2(5) . . ?
C24 O2 Fe1 132.3(5) . . ?
C8 N1 Fe1 126.6(5) . . ?
C8 N1 C9 118.1(7) . . ?
C9 N1 Fe1 115.3(5) . . ?
C22 N2 H2 117.3 . . ?
C23 N2 H2 117.3 . . ?
C23 N2 C22 125.3(7) . . ?
C31 N3 Fe1 127.6(5) . . ?
C31 N3 C32 114.0(6) . . ?
C32 N3 Fe1 118.3(5) . . ?
C45 N4 H4 115.9 . . ?
C46 N4 H4 115.9 . . ?
C46 N4 C45 128.2(7) . . ?
O1 C1 C2 119.7(7) . . ?
O1 C1 C6 122.2(7) . . ?
C2 C1 C6 118.1(7) . . ?
C3 C2 C1 119.6(7) . . ?
C46 C2 C1 121.8(7) . . ?
C46 C2 C3 118.6(7) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 116.7(7) . . ?
C3 C4 C7 122.0(7) . . ?
C5 C4 C7 121.3(7) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.5(7) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C8 123.4(7) . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C8 117.6(7) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.1(7) . . ?
N1 C8 H8 116.5 . . ?
C6 C8 H8 116.5 . . ?
C10 C9 N1 117.2(7) . . ?
C10 C9 C14 120.7(8) . . ?
C14 C9 N1 122.1(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(10) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(9) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 117.2(9) . . ?
C9 C14 C15 122.8(8) . . ?
C13 C14 C15 119.9(8) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.6(7) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.2(7) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C18 C17 C16 118.0(8) . . ?
C22 C17 C16 124.6(7) . . ?
C22 C17 C18 117.4(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(9) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(8) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(8) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 N2 118.9(7) . . ?
C17 C22 C21 121.8(7) . . ?
C21 C22 N2 119.3(7) . . ?
N2 C23 H23 117.8 . . ?
N2 C23 C25 124.4(7) . . ?
C25 C23 H23 117.8 . . ?
O2 C24 C25 119.5(7) . . ?
O2 C24 C29 122.9(7) . . ?
C29 C24 C25 117.5(7) . . ?
C23 C25 C24 120.6(7) . . ?
C26 C25 C23 118.1(7) . . ?
C26 C25 C24 121.1(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C30 121.4(7) . . ?
C28 C27 C26 117.0(7) . . ?
C28 C27 C30 121.7(8) . . ?
C27 C28 H28 117.9 . . ?
C27 C28 C29 124.3(7) . . ?
C29 C28 H28 117.9 . . ?
C24 C29 C31 123.9(7) . . ?
C28 C29 C24 118.5(7) . . ?
C28 C29 C31 117.5(7) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C29 125.1(7) . . ?
N3 C31 H31 117.5 . . ?
C29 C31 H31 117.5 . . ?
C33 C32 N3 118.1(7) . . ?
C33 C32 C37 120.8(7) . . ?
C37 C32 N3 121.1(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(9) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(8) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(8) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C36 117.6(8) . . ?
C32 C37 C38 122.9(7) . . ?
C36 C37 C38 119.5(7) . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C37 C38 C39 113.6(6) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 113.0(7) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C41 C40 C39 117.3(7) . . ?
C41 C40 C45 117.7(8) . . ?
C45 C40 C39 125.0(7) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(9) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(8) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44 120.5 . . ?
C40 C45 N4 117.3(7) . . ?
C44 C45 N4 120.9(7) . . ?
C44 C45 C40 121.8(7) . . ?
N4 C46 C2 122.6(7) . . ?
N4 C46 H46 118.7 . . ?
C2 C46 H46 118.7 . . ?
N5 Fe2 Br2 134.88(17) . . ?
N7 Fe2 Br2 121.98(16) . . ?
N7 Fe2 N5 103.1(2) . . ?
O3 Fe2 Br2 87.37(15) . . ?
O3 Fe2 N5 84.9(2) . . ?
O3 Fe2 N7 96.4(2) . . ?
O4 Fe2 Br2 93.50(15) . . ?
O4 Fe2 N5 92.1(2) . . ?
O4 Fe2 N7 86.0(2) . . ?
O4 Fe2 O3 176.5(2) . . ?
C58 N5 Fe2 127.1(5) . . ?
C58 N5 C59 114.0(6) . . ?
C59 N5 Fe2 118.8(5) . . ?
C72 N6 H6 116.1 . . ?
C73 N6 H6 116.1 . . ?
C73 N6 C72 127.8(7) . . ?
C81 N7 Fe2 128.0(5) . . ?
C81 N7 C82 115.2(6) . . ?
C82 N7 Fe2 116.6(5) . . ?
C95 N8 H8A 118.2 . . ?
C96 N8 H8A 118.2 . . ?
C96 N8 C95 123.7(7) . . ?
C51 O3 Fe2 131.4(5) . . ?
C74 O4 Fe2 132.7(5) . . ?
O3 C51 C52 119.4(7) . . ?
O3 C51 C56 122.6(7) . . ?
C56 C51 C52 117.9(7) . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 C96 118.6(7) . . ?
C96 C52 C51 120.8(7) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 C52 123.0(7) . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 116.8(7) . . ?
C53 C54 C57 123.0(7) . . ?
C55 C54 C57 120.1(7) . . ?
C54 C55 H55 118.1 . . ?
C54 C55 C56 123.8(7) . . ?
C56 C55 H55 118.1 . . ?
C51 C56 C58 123.7(7) . . ?
C55 C56 C51 118.4(7) . . ?
C55 C56 C58 117.6(7) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 C56 126.5(7) . . ?
N5 C58 H58 116.7 . . ?
C56 C58 H58 116.7 . . ?
C60 C59 N5 117.9(7) . . ?
C60 C59 C64 120.8(7) . . ?
C64 C59 N5 121.3(7) . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.0(8) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.0(9) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(8) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.7(8) . . ?
C64 C63 H63 119.1 . . ?
C59 C64 C65 122.1(7) . . ?
C63 C64 C59 117.5(8) . . ?
C63 C64 C65 120.4(7) . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.6(6) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 111.9(7) . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C68 C67 C66 119.1(8) . . ?
C72 C67 C66 124.5(7) . . ?
C72 C67 C68 116.3(8) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.6(8) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 119.9(8) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.3(8) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.4(8) . . ?
C72 C71 H71 120.3 . . ?
C67 C72 N6 117.5(7) . . ?
C71 C72 N6 120.1(7) . . ?
C71 C72 C67 122.4(7) . . ?
N6 C73 H73 118.0 . . ?
N6 C73 C75 123.9(7) . . ?
C75 C73 H73 118.0 . . ?
O4 C74 C75 119.2(6) . . ?
O4 C74 C79 123.2(7) . . ?
C79 C74 C75 117.5(7) . . ?
C73 C75 C74 122.1(7) . . ?
C76 C75 C73 118.1(7) . . ?
C76 C75 C74 119.8(7) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 C75 122.5(7) . . ?
C77 C76 H76 118.8 . . ?
C76 C77 C80 121.2(7) . . ?
C78 C77 C76 117.4(7) . . ?
C78 C77 C80 121.4(7) . . ?
C77 C78 H78 118.8 . . ?
C77 C78 C79 122.5(7) . . ?
C79 C78 H78 118.8 . . ?
C74 C79 C78 119.8(7) . . ?
C74 C79 C81 124.8(7) . . ?
C78 C79 C81 115.4(7) . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 C79 124.6(7) . . ?
N7 C81 H81 117.7 . . ?
C79 C81 H81 117.7 . . ?
C83 C82 N7 115.8(7) . . ?
C87 C82 N7 123.3(7) . . ?
C87 C82 C83 120.7(7) . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.8(8) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.6(8) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.7(8) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 119.0 . . ?
C85 C86 C87 122.1(8) . . ?
C87 C86 H86 119.0 . . ?
C82 C87 C88 122.7(7) . . ?
C86 C87 C82 118.1(8) . . ?
C86 C87 C88 119.2(7) . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
C87 C88 C89 113.0(6) . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 H88A 109.0 . . ?
C89 C88 H88B 109.0 . . ?
C88 C89 H89A 108.6 . . ?
C88 C89 H89B 108.6 . . ?
H89A C89 H89B 107.6 . . ?
C90 C89 C88 114.5(6) . . ?
C90 C89 H89A 108.6 . . ?
C90 C89 H89B 108.6 . . ?
C91 C90 C89 119.2(8) . . ?
C95 C90 C89 124.9(7) . . ?
C95 C90 C91 115.8(8) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.1(8) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.5(8) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.1(9) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 119.9(8) . . ?
C95 C94 H94 120.0 . . ?
C90 C95 N8 119.9(7) . . ?
C94 C95 N8 117.8(7) . . ?
C94 C95 C90 122.3(8) . . ?
N8 C96 C52 124.6(7) . . ?
N8 C96 H96 117.7 . . ?
C52 C96 H96 117.7 . . ?
N9 C101 C102 176.1(15) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N10 C103 C104 179.8(16) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
Br4 Fe3 Br3 108.69(7) . . ?
Br4 Fe3 Br5 112.51(7) . . ?
Br5 Fe3 Br3 108.20(7) . . ?
O5 Fe3 Br3 109.8(2) . . ?
O5 Fe3 Br4 110.1(2) . . ?
O5 Fe3 Br5 107.4(2) . . ?
Fe3 O5 Fe4 141.0(4) . . ?
Fe4 O5 Fe3A 136.8(6) . . ?
O5 Fe4 Br6 111.8(2) . . ?
O5 Fe4 Br7 107.1(2) . . ?
O5 Fe4 Br8 111.4(2) . . ?
Br6 Fe4 Br7 110.45(7) . . ?
Br8 Fe4 Br6 105.95(7) . . ?
Br8 Fe4 Br7 110.13(7) . . ?
O5 Fe3A Br4A 116.4(10) . . ?
Br5A Fe3A O5 131.2(11) . . ?
Br5A Fe3A Br4A 110.7(11) . . ?
Br3A Fe3A O5 71.2(8) . . ?
Br3A Fe3A Br5A 106.9(11) . . ?
Br3A Fe3A Br4A 106.6(11) . . ?

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
Fe1 O1 C1 C2 -174.5(5) . . . . ?
Fe1 O1 C1 C6 5.8(11) . . . . ?
Fe1 O2 C24 C25 -155.2(5) . . . . ?
Fe1 O2 C24 C29 20.9(11) . . . . ?
Fe1 N1 C8 C6 6.2(11) . . . . ?
Fe1 N1 C9 C10 -75.5(7) . . . . ?
Fe1 N1 C9 C14 101.9(7) . . . . ?
Fe1 N3 C31 C29 0.6(11) . . . . ?
Fe1 N3 C32 C33 -86.5(8) . . . . ?
Fe1 N3 C32 C37 91.2(8) . . . . ?
O1 C1 C2 C3 -176.2(6) . . . . ?
O1 C1 C2 C46 4.5(11) . . . . ?
O1 C1 C6 C5 174.9(7) . . . . ?
O1 C1 C6 C8 -7.8(11) . . . . ?
O2 C24 C25 C23 5.7(11) . . . . ?
O2 C24 C25 C26 -179.9(7) . . . . ?
O2 C24 C29 C28 179.8(7) . . . . ?
O2 C24 C29 C31 -3.3(12) . . . . ?
N1 C9 C10 C11 176.1(7) . . . . ?
N1 C9 C14 C13 -175.9(7) . . . . ?
N1 C9 C14 C15 1.5(12) . . . . ?
N2 C23 C25 C24 -0.2(12) . . . . ?
N2 C23 C25 C26 -174.8(7) . . . . ?
N3 C32 C33 C34 179.0(8) . . . . ?
N3 C32 C37 C36 -179.6(7) . . . . ?
N3 C32 C37 C38 -1.8(11) . . . . ?
C1 C2 C3 C4 0.3(11) . . . . ?
C1 C2 C46 N4 -2.1(11) . . . . ?
C1 C6 C8 N1 1.7(12) . . . . ?
C2 C1 C6 C5 -4.8(10) . . . . ?
C2 C1 C6 C8 172.4(7) . . . . ?
C2 C3 C4 C5 -2.9(11) . . . . ?
C2 C3 C4 C7 176.7(7) . . . . ?
C3 C2 C46 N4 178.6(7) . . . . ?
C3 C4 C5 C6 1.5(11) . . . . ?
C4 C5 C6 C1 2.4(11) . . . . ?
C4 C5 C6 C8 -175.0(7) . . . . ?
C5 C6 C8 N1 179.0(7) . . . . ?
C6 C1 C2 C3 3.6(10) . . . . ?
C6 C1 C2 C46 -175.8(7) . . . . ?
C7 C4 C5 C6 -178.1(7) . . . . ?
C8 N1 C9 C10 104.4(8) . . . . ?
C8 N1 C9 C14 -78.2(9) . . . . ?
C9 N1 C8 C6 -173.7(7) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C9 C14 C15 C16 -88.4(10) . . . . ?
C10 C9 C14 C13 1.4(11) . . . . ?
C10 C9 C14 C15 178.8(7) . . . . ?
C10 C11 C12 C13 2.3(13) . . . . ?
C11 C12 C13 C14 -2.2(13) . . . . ?
C12 C13 C14 C9 0.3(12) . . . . ?
C12 C13 C14 C15 -177.1(8) . . . . ?
C13 C14 C15 C16 88.9(9) . . . . ?
C14 C9 C10 C11 -1.4(12) . . . . ?
C14 C15 C16 C17 -71.5(9) . . . . ?
C15 C16 C17 C18 -87.5(9) . . . . ?
C15 C16 C17 C22 91.3(10) . . . . ?
C16 C17 C18 C19 -178.6(8) . . . . ?
C16 C17 C22 N2 -0.5(12) . . . . ?
C16 C17 C22 C21 178.2(8) . . . . ?
C17 C18 C19 C20 -0.1(14) . . . . ?
C18 C17 C22 N2 178.3(7) . . . . ?
C18 C17 C22 C21 -2.9(12) . . . . ?
C18 C19 C20 C21 -1.9(14) . . . . ?
C19 C20 C21 C22 1.5(13) . . . . ?
C20 C21 C22 N2 179.7(7) . . . . ?
C20 C21 C22 C17 1.0(12) . . . . ?
C22 N2 C23 C25 173.0(7) . . . . ?
C22 C17 C18 C19 2.5(13) . . . . ?
C23 N2 C22 C17 -150.4(8) . . . . ?
C23 N2 C22 C21 30.8(11) . . . . ?
C23 C25 C26 C27 172.9(7) . . . . ?
C24 C25 C26 C27 -1.7(11) . . . . ?
C24 C29 C31 N3 -6.9(12) . . . . ?
C25 C24 C29 C28 -4.1(11) . . . . ?
C25 C24 C29 C31 172.8(7) . . . . ?
C25 C26 C27 C28 -0.3(11) . . . . ?
C25 C26 C27 C30 179.7(7) . . . . ?
C26 C27 C28 C29 -0.1(12) . . . . ?
C27 C28 C29 C24 2.4(12) . . . . ?
C27 C28 C29 C31 -174.7(8) . . . . ?
C28 C29 C31 N3 170.0(7) . . . . ?
C29 C24 C25 C23 -170.6(7) . . . . ?
C29 C24 C25 C26 3.8(11) . . . . ?
C30 C27 C28 C29 180.0(8) . . . . ?
C31 N3 C32 C33 89.9(9) . . . . ?
C31 N3 C32 C37 -92.4(9) . . . . ?
C32 N3 C31 C29 -175.4(7) . . . . ?
C32 C33 C34 C35 0.1(14) . . . . ?
C32 C37 C38 C39 -93.3(9) . . . . ?
C33 C32 C37 C36 -1.9(12) . . . . ?
C33 C32 C37 C38 175.8(7) . . . . ?
C33 C34 C35 C36 -0.9(14) . . . . ?
C34 C35 C36 C37 0.2(13) . . . . ?
C35 C36 C37 C32 1.2(12) . . . . ?
C35 C36 C37 C38 -176.7(8) . . . . ?
C36 C37 C38 C39 84.4(9) . . . . ?
C37 C32 C33 C34 1.4(13) . . . . ?
C37 C38 C39 C40 -66.5(9) . . . . ?
C38 C39 C40 C41 -85.5(9) . . . . ?
C38 C39 C40 C45 94.0(9) . . . . ?
C39 C40 C41 C42 176.9(8) . . . . ?
C39 C40 C45 N4 1.5(11) . . . . ?
C39 C40 C45 C44 -178.4(7) . . . . ?
C40 C41 C42 C43 2.1(14) . . . . ?
C41 C40 C45 N4 -179.1(7) . . . . ?
C41 C40 C45 C44 1.0(11) . . . . ?
C41 C42 C43 C44 -0.1(14) . . . . ?
C42 C43 C44 C45 -1.4(13) . . . . ?
C43 C44 C45 N4 -179.0(7) . . . . ?
C43 C44 C45 C40 0.9(12) . . . . ?
C45 N4 C46 C2 178.8(7) . . . . ?
C45 C40 C41 C42 -2.6(12) . . . . ?
C46 N4 C45 C40 -173.2(7) . . . . ?
C46 N4 C45 C44 6.6(12) . . . . ?
C46 C2 C3 C4 179.7(7) . . . . ?
Fe2 N5 C58 C56 -3.4(11) . . . . ?
Fe2 N5 C59 C60 85.0(8) . . . . ?
Fe2 N5 C59 C64 -95.9(8) . . . . ?
Fe2 N7 C81 C79 -4.2(11) . . . . ?
Fe2 N7 C82 C83 73.8(7) . . . . ?
Fe2 N7 C82 C87 -101.7(7) . . . . ?
Fe2 O3 C51 C52 153.7(5) . . . . ?
Fe2 O3 C51 C56 -23.9(11) . . . . ?
Fe2 O4 C74 C75 166.3(5) . . . . ?
Fe2 O4 C74 C79 -10.4(11) . . . . ?
N5 C59 C60 C61 177.7(8) . . . . ?
N5 C59 C64 C63 -175.9(7) . . . . ?
N5 C59 C64 C65 5.7(11) . . . . ?
N6 C73 C75 C74 0.1(11) . . . . ?
N6 C73 C75 C76 179.6(7) . . . . ?
N7 C82 C83 C84 -177.3(7) . . . . ?
N7 C82 C87 C86 175.6(7) . . . . ?
N7 C82 C87 C88 -2.1(12) . . . . ?
O3 C51 C52 C53 -179.0(7) . . . . ?
O3 C51 C52 C96 -8.3(11) . . . . ?
O3 C51 C56 C55 179.3(7) . . . . ?
O3 C51 C56 C58 5.9(12) . . . . ?
O4 C74 C75 C73 -5.3(10) . . . . ?
O4 C74 C75 C76 175.1(6) . . . . ?
O4 C74 C79 C78 -174.9(7) . . . . ?
O4 C74 C79 C81 7.4(12) . . . . ?
C51 C52 C53 C54 -0.1(12) . . . . ?
C51 C52 C96 N8 5.1(12) . . . . ?
C51 C56 C58 N5 7.6(12) . . . . ?
C52 C51 C56 C55 1.7(11) . . . . ?
C52 C51 C56 C58 -171.8(7) . . . . ?
C52 C53 C54 C55 1.0(12) . . . . ?
C52 C53 C54 C57 177.3(8) . . . . ?
C53 C52 C96 N8 175.9(7) . . . . ?
C53 C54 C55 C56 -0.6(12) . . . . ?
C54 C55 C56 C51 -0.8(12) . . . . ?
C54 C55 C56 C58 173.0(7) . . . . ?
C55 C56 C58 N5 -165.9(8) . . . . ?
C56 C51 C52 C53 -1.3(11) . . . . ?
C56 C51 C52 C96 169.4(7) . . . . ?
C57 C54 C55 C56 -176.9(8) . . . . ?
C58 N5 C59 C60 -92.1(9) . . . . ?
C58 N5 C59 C64 87.0(9) . . . . ?
C59 N5 C58 C56 173.4(7) . . . . ?
C59 C60 C61 C62 -0.4(13) . . . . ?
C59 C64 C65 C66 92.8(9) . . . . ?
C60 C59 C64 C63 3.2(12) . . . . ?
C60 C59 C64 C65 -175.3(7) . . . . ?
C60 C61 C62 C63 0.4(14) . . . . ?
C61 C62 C63 C64 1.5(14) . . . . ?
C62 C63 C64 C59 -3.3(12) . . . . ?
C62 C63 C64 C65 175.2(8) . . . . ?
C63 C64 C65 C66 -85.6(9) . . . . ?
C64 C59 C60 C61 -1.4(13) . . . . ?
C64 C65 C66 C67 63.8(9) . . . . ?
C65 C66 C67 C68 83.4(9) . . . . ?
C65 C66 C67 C72 -92.3(9) . . . . ?
C66 C67 C68 C69 -175.4(8) . . . . ?
C66 C67 C72 N6 -2.8(12) . . . . ?
C66 C67 C72 C71 174.9(8) . . . . ?
C67 C68 C69 C70 0.4(14) . . . . ?
C68 C67 C72 N6 -178.6(7) . . . . ?
C68 C67 C72 C71 -0.9(12) . . . . ?
C68 C69 C70 C71 -1.2(13) . . . . ?
C69 C70 C71 C72 0.8(12) . . . . ?
C70 C71 C72 N6 177.9(7) . . . . ?
C70 C71 C72 C67 0.2(12) . . . . ?
C72 N6 C73 C75 -176.5(7) . . . . ?
C72 C67 C68 C69 0.6(13) . . . . ?
C73 N6 C72 C67 172.5(7) . . . . ?
C73 N6 C72 C71 -5.2(11) . . . . ?
C73 C75 C76 C77 -176.0(7) . . . . ?
C74 C75 C76 C77 3.6(11) . . . . ?
C74 C79 C81 N7 0.0(12) . . . . ?
C75 C74 C79 C78 8.3(10) . . . . ?
C75 C74 C79 C81 -169.4(7) . . . . ?
C75 C76 C77 C78 0.7(11) . . . . ?
C75 C76 C77 C80 -177.4(7) . . . . ?
C76 C77 C78 C79 -0.3(11) . . . . ?
C77 C78 C79 C74 -4.3(11) . . . . ?
C77 C78 C79 C81 173.6(7) . . . . ?
C78 C79 C81 N7 -177.8(7) . . . . ?
C79 C74 C75 C73 171.6(7) . . . . ?
C79 C74 C75 C76 -8.0(10) . . . . ?
C80 C77 C78 C79 177.8(7) . . . . ?
C81 N7 C82 C83 -101.9(8) . . . . ?
C81 N7 C82 C87 82.6(9) . . . . ?
C82 N7 C81 C79 170.9(7) . . . . ?
C82 C83 C84 C85 2.7(12) . . . . ?
C82 C87 C88 C89 89.9(9) . . . . ?
C83 C82 C87 C86 0.3(11) . . . . ?
C83 C82 C87 C88 -177.3(7) . . . . ?
C83 C84 C85 C86 -2.1(12) . . . . ?
C84 C85 C86 C87 0.7(12) . . . . ?
C85 C86 C87 C82 0.2(12) . . . . ?
C85 C86 C87 C88 178.0(7) . . . . ?
C86 C87 C88 C89 -87.8(9) . . . . ?
C87 C82 C83 C84 -1.8(12) . . . . ?
C87 C88 C89 C90 68.3(9) . . . . ?
C88 C89 C90 C91 85.5(9) . . . . ?
C88 C89 C90 C95 -93.1(9) . . . . ?
C89 C90 C91 C92 177.4(8) . . . . ?
C89 C90 C95 N8 3.5(12) . . . . ?
C89 C90 C95 C94 -176.9(7) . . . . ?
C90 C91 C92 C93 2.3(14) . . . . ?
C91 C90 C95 N8 -175.2(7) . . . . ?
C91 C90 C95 C94 4.4(11) . . . . ?
C91 C92 C93 C94 -1.1(15) . . . . ?
C92 C93 C94 C95 1.6(14) . . . . ?
C93 C94 C95 N8 176.2(8) . . . . ?
C93 C94 C95 C90 -3.4(13) . . . . ?
C95 N8 C96 C52 -173.3(7) . . . . ?
C95 C90 C91 C92 -3.9(12) . . . . ?
C96 N8 C95 C90 144.7(8) . . . . ?
C96 N8 C95 C94 -34.9(11) . . . . ?
C96 C52 C53 C54 -171.0(7) . . . . ?
Br3 Fe3 O5 Fe4 147.5(6) . . . . ?
Br4 Fe3 O5 Fe4 -92.8(6) . . . . ?
Br5 Fe3 O5 Fe4 30.1(7) . . . . ?
Fe3 O5 Fe4 Br6 44.9(7) . . . . ?
Fe3 O5 Fe4 Br7 -76.3(7) . . . . ?
Fe3 O5 Fe4 Br8 163.2(6) . . . . ?
Fe3A O5 Fe4 Br6 10.2(9) . . . . ?
Fe3A O5 Fe4 Br7 -111.0(8) . . . . ?
Fe3A O5 Fe4 Br8 128.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_4abdea23ax
_database_code_depnum_ccdc_archive 'CCDC 2054030'
loop_
_audit_author_name
_audit_author_address
'David L Hughes'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_4abdea23ax          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal {best of several examined) was poorly diffracting;
 data were measured to theta(max) = ca 30 deg, but only a limited dataset,
 with theta(max) = 20 deg, was considered sufficiently reliable for 
 refinement of the structure. 
;
_vrf_PLAT088_4abdea23ax          
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.66 Note
RESPONSE: As noted above, the crystal was poorly diffracting and only a 
 limited dataset was considered suitable for the refinement.
;
_vrf_PLAT201_4abdea23ax          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 3 Report
RESPONSE: These atoms are the major component (s.o.f. = 0.56) of the
 methyl groups of a disorderd t-butyl group; the minor component methyl 
 C-atoms were also refined isotropically. 
;
_vrf_PLAT220_4abdea23ax          
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.1 Ratio
RESPONSE: From the refinement of a large molecule with a limited dataset,
 one might expect a wide range of Ueq values, especially as there are rather
 'floppy', unconstrained sections of the large ligand rings.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[ Fe (C52H50N4O2) (C52H51N4O2) ], 3(MeCN)'
_chemical_formula_moiety         'C104 H101 Fe N8 O4, 3(C2 H3 N)'
_chemical_formula_sum            'C110 H110 Fe N11 O4'
_chemical_formula_weight         1705.93

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/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                   12.6268(5)
_cell_length_b                   30.3249(10)
_cell_length_c                   24.6577(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.817(3)
_cell_angle_gamma                90
_cell_volume                     9273.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    6962
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      25.27

_exptl_crystal_description       prism
_exptl_crystal_colour            'very dark'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             3620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  1.185
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            51064
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         19.998
_diffrn_reflns_theta_full        19.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8583
_reflns_number_gt                4349
_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       
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_cell_refinement       
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_data_reduction        
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'
_refine_special_details          
;

Despite the low quality of the diffraction intensities, the definition of 
the molecular structure is good; only one t-butyl group, of C(10A), was 
found to be disordered and this was resolved satisfactorily into two 
orientations with an occupancy ratio of 0.56/0.44.  
There are three MeCN solvent molecules in the structure; two of these are 
well-defined, with atoms refined anisotropically, while the third was 
disordered in two approximately orthogonal orientations with one shared atoms
(occupancy ratio approximately equal) with 
C(422) of one molecule and C(426) of the second molecule included in this 
common site.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_number_reflns         8583
_refine_ls_number_parameters     1129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_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
Fe Fe 0.46170(7) 0.27101(3) 0.39951(4) 0.0302(3) Uani 1 1 d . . . . .
O11 O 0.4102(3) 0.21337(13) 0.37300(16) 0.0323(12) Uani 1 1 d . . . . .
C11 C 0.4551(5) 0.1841(2) 0.3452(3) 0.0302(17) Uani 1 1 d . . . . .
C12 C 0.4391(5) 0.1384(2) 0.3547(3) 0.0328(18) Uani 1 1 d . . . . .
C13 C 0.4820(5) 0.1069(2) 0.3242(3) 0.0392(19) Uani 1 1 d . . . . .
H13 H 0.473634 0.077241 0.332053 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5369(5) 0.1180(2) 0.2824(3) 0.0369(19) Uani 1 1 d . . . . .
C15 C 0.5533(5) 0.1623(2) 0.2739(3) 0.0333(18) Uani 1 1 d . . . . .
H15 H 0.591570 0.170367 0.246744 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5148(5) 0.1954(2) 0.3046(3) 0.0244(17) Uani 1 1 d . . . . .
C141 C 0.5836(6) 0.0825(2) 0.2488(3) 0.046(2) Uani 1 1 d . . . . .
C142 C 0.5409(5) 0.0365(2) 0.2587(3) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.463634 0.036406 0.248880 0.095 Uiso 1 1 calc R U . . .
H14B H 0.569902 0.015349 0.236411 0.095 Uiso 1 1 calc R U . . .
H14C H 0.562371 0.028818 0.296952 0.095 Uiso 1 1 calc R U . . .
C143 C 0.7054(6) 0.0823(2) 0.2644(3) 0.080(3) Uani 1 1 d . . . . .
H14D H 0.732583 0.111111 0.258251 0.121 Uiso 1 1 calc R U . . .
H14E H 0.726641 0.074622 0.302617 0.121 Uiso 1 1 calc R U . . .
H14F H 0.734173 0.061153 0.242077 0.121 Uiso 1 1 calc R U . . .
C144 C 0.5510(7) 0.0929(2) 0.1867(3) 0.085(3) Uani 1 1 d . . . . .
H14G H 0.473789 0.093090 0.176433 0.127 Uiso 1 1 calc R U . . .
H14H H 0.578776 0.121274 0.179307 0.127 Uiso 1 1 calc R U . . .
H14I H 0.580023 0.070781 0.165806 0.127 Uiso 1 1 calc R U . . .
C17 C 0.5255(4) 0.2408(2) 0.2891(3) 0.0308(18) Uani 1 1 d . . . . .
H17 H 0.548996 0.245640 0.256023 0.037 Uiso 1 1 calc R U . . .
N18 N 0.5059(4) 0.27588(18) 0.3161(2) 0.0276(13) Uani 1 1 d . . . . .
C21 C 0.4998(5) 0.3157(2) 0.2824(3) 0.0291(17) Uani 1 1 d . . . . .
C22 C 0.4117(5) 0.3199(2) 0.2396(3) 0.0383(19) Uani 1 1 d . . . . .
H22 H 0.357937 0.298514 0.234821 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4031(6) 0.3553(2) 0.2039(3) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.342934 0.358502 0.175966 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4860(7) 0.3863(2) 0.2105(3) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.483450 0.409579 0.185749 0.059 Uiso 1 1 calc R U . . .
C25 C 0.5715(6) 0.3821(2) 0.2536(3) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.624954 0.403623 0.258248 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5817(5) 0.3470(2) 0.2907(3) 0.0306(18) Uani 1 1 d . . . . .
C27 C 0.6711(5) 0.3465(2) 0.3404(3) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.739724 0.344074 0.328432 0.051 Uiso 1 1 calc R U . . .
H27B H 0.662975 0.320887 0.362811 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6711(5) 0.3887(2) 0.3759(3) 0.0408(19) Uani 1 1 d . . . . .
H28A H 0.713955 0.383293 0.412255 0.049 Uiso 1 1 calc R U . . .
H28B H 0.705398 0.412384 0.359112 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5602(6) 0.4034(2) 0.3822(3) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.5187(6) 0.4444(2) 0.3611(3) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.562265 0.462980 0.344761 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4169(7) 0.4577(2) 0.3639(3) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.392558 0.485249 0.350469 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3500(6) 0.4303(3) 0.3866(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.279715 0.439166 0.387383 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3858(5) 0.3902(2) 0.4082(3) 0.0353(18) Uani 1 1 d . . . . .
H35 H 0.341061 0.372143 0.424383 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4899(5) 0.3770(2) 0.4054(3) 0.0301(17) Uani 1 1 d . . . . .
N37 N 0.5295(4) 0.33506(16) 0.4286(2) 0.0308(14) Uani 1 1 d . . . . .
C38 C 0.6033(5) 0.3378(2) 0.4722(3) 0.0337(18) Uani 1 1 d . . . . .
H38 H 0.618151 0.366214 0.485577 0.040 Uiso 1 1 calc R U . . .
O41 O 0.5973(3) 0.24716(12) 0.43748(18) 0.0304(11) Uani 1 1 d . . . . .
C41 C 0.6606(5) 0.2595(2) 0.4833(3) 0.0301(18) Uani 1 1 d . . . . .
C42 C 0.6663(5) 0.3037(2) 0.5033(3) 0.0300(17) Uani 1 1 d . . . . .
C43 C 0.7346(5) 0.3158(2) 0.5523(3) 0.0377(19) Uani 1 1 d . . . . .
H43 H 0.736937 0.345181 0.563051 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7993(5) 0.2855(2) 0.5855(3) 0.0302(17) Uani 1 1 d . . . . .
C45 C 0.7948(5) 0.2421(2) 0.5653(3) 0.0275(17) Uani 1 1 d . . . . .
H45 H 0.837323 0.220838 0.586104 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7304(5) 0.2294(2) 0.5160(3) 0.0265(16) Uani 1 1 d . . . . .
C441 C 0.8672(5) 0.3001(2) 0.6402(3) 0.0393(19) Uani 1 1 d . . . . .
C442 C 0.7926(5) 0.3199(2) 0.6760(3) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.834626 0.329254 0.710700 0.084 Uiso 1 1 calc R U . . .
H44B H 0.755224 0.344796 0.657444 0.084 Uiso 1 1 calc R U . . .
H44C H 0.741288 0.298105 0.682480 0.084 Uiso 1 1 calc R U . . .
C443 C 0.9467(5) 0.3366(2) 0.6302(3) 0.057(2) Uani 1 1 d . . . . .
H44D H 0.989188 0.345633 0.664925 0.086 Uiso 1 1 calc R U . . .
H44E H 0.993319 0.325486 0.606809 0.086 Uiso 1 1 calc R U . . .
H44F H 0.907077 0.361456 0.612788 0.086 Uiso 1 1 calc R U . . .
C444 C 0.9317(5) 0.2622(2) 0.6710(3) 0.047(2) Uani 1 1 d . . . . .
H44G H 0.973136 0.272879 0.705084 0.070 Uiso 1 1 calc R U . . .
H44H H 0.883140 0.239623 0.678539 0.070 Uiso 1 1 calc R U . . .
H44I H 0.979320 0.250195 0.648633 0.070 Uiso 1 1 calc R U . . .
C47 C 0.7370(5) 0.1838(2) 0.4960(3) 0.0285(17) Uani 1 1 d . . . . .
H47 H 0.690635 0.174955 0.464009 0.034 Uiso 1 1 calc R U . . .
N48 N 0.8045(4) 0.15631(19) 0.5214(2) 0.0359(15) Uani 1 1 d . . . . .
C51 C 0.8183(6) 0.1134(2) 0.4993(3) 0.0333(18) Uani 1 1 d . . . . .
C52 C 0.9200(5) 0.1023(2) 0.4920(3) 0.0383(19) Uani 1 1 d . . . . .
H52 H 0.974723 0.123198 0.499543 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9436(6) 0.0609(2) 0.4738(3) 0.044(2) Uani 1 1 d . . . . .
H53 H 1.012150 0.054467 0.467382 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8635(6) 0.0294(2) 0.4655(3) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.878540 0.001111 0.454651 0.054 Uiso 1 1 calc R U . . .
C55 C 0.7618(5) 0.0398(2) 0.4731(3) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.708908 0.018084 0.466866 0.053 Uiso 1 1 calc R U . . .
C56 C 0.7337(5) 0.0817(2) 0.4900(3) 0.0405(19) Uani 1 1 d . . . . .
C57 C 0.6218(5) 0.0924(2) 0.4991(3) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.587689 0.111822 0.469669 0.063 Uiso 1 1 calc R U . . .
H57B H 0.627912 0.108560 0.533531 0.063 Uiso 1 1 calc R U . . .
C58 C 0.5475(5) 0.0523(2) 0.5013(3) 0.047(2) Uani 1 1 d . . . . .
H58A H 0.536993 0.037096 0.466049 0.056 Uiso 1 1 calc R U . . .
H58B H 0.582661 0.031986 0.529375 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4392(6) 0.0648(2) 0.5137(4) 0.0353(19) Uani 1 1 d . . . . .
C62 C 0.4169(6) 0.0608(2) 0.5665(3) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.469254 0.049884 0.594920 0.056 Uiso 1 1 calc R U . . .
C63 C 0.3165(7) 0.0732(2) 0.5770(3) 0.050(2) Uani 1 1 d . . . . .
H63 H 0.302214 0.069981 0.612407 0.060 Uiso 1 1 calc R U . . .
C64 C 0.2384(6) 0.0900(2) 0.5361(4) 0.041(2) Uani 1 1 d . . . . .
H64 H 0.171693 0.098200 0.543584 0.049 Uiso 1 1 calc R U . . .
C65 C 0.2602(6) 0.09468(19) 0.4834(3) 0.041(2) Uani 1 1 d . . . . .
H65 H 0.207861 0.105906 0.455104 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3600(6) 0.0826(2) 0.4729(3) 0.0331(18) Uani 1 1 d . . . . .
N67 N 0.3902(4) 0.08793(19) 0.4205(3) 0.0436(16) Uani 1 1 d . . . . .
C68 C 0.3891(5) 0.1264(2) 0.4009(3) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.354129 0.148414 0.417029 0.048 Uiso 1 1 calc R U . . .
O71 O 0.3282(3) 0.30000(12) 0.37300(16) 0.0283(11) Uani 1 1 d . . . . .
C71 C 0.2300(5) 0.28422(19) 0.3702(3) 0.0263(17) Uani 1 1 d . . . . .
C72 C 0.1440(5) 0.2991(2) 0.3297(3) 0.0266(17) Uani 1 1 d . . . . .
C73 C 0.0414(5) 0.2809(2) 0.3256(3) 0.0327(18) Uani 1 1 d . . . . .
H73 H -0.014304 0.291194 0.298352 0.039 Uiso 1 1 calc R U . . .
C74 C 0.0196(5) 0.2475(2) 0.3615(3) 0.0304(18) Uani 1 1 d . . . . .
C75 C 0.1012(5) 0.2352(2) 0.4033(3) 0.0302(17) Uani 1 1 d . . . . .
H75 H 0.086444 0.214495 0.428699 0.036 Uiso 1 1 calc R U . . .
C76 C 0.2060(5) 0.25221(19) 0.4101(3) 0.0238(17) Uani 1 1 d . . . . .
C741 C -0.0944(5) 0.2276(2) 0.3569(3) 0.0403(18) Uani 1 1 d . . . . .
C742 C -0.1726(5) 0.2444(2) 0.3069(3) 0.063(2) Uani 1 1 d . . . . .
H74A H -0.177081 0.275976 0.308673 0.095 Uiso 1 1 calc R U . . .
H74B H -0.147637 0.236040 0.273945 0.095 Uiso 1 1 calc R U . . .
H74C H -0.242516 0.231874 0.306521 0.095 Uiso 1 1 calc R U . . .
C743 C -0.1410(5) 0.2408(3) 0.4070(3) 0.071(3) Uani 1 1 d . . . . .
H74D H -0.144572 0.272369 0.408962 0.106 Uiso 1 1 calc R U . . .
H74E H -0.212081 0.228677 0.403823 0.106 Uiso 1 1 calc R U . . .
H74F H -0.095715 0.229692 0.439800 0.106 Uiso 1 1 calc R U . . .
C744 C -0.0884(5) 0.1779(3) 0.3535(3) 0.083(3) Uani 1 1 d . . . . .
H74G H -0.038996 0.166822 0.384946 0.125 Uiso 1 1 calc R U . . .
H74H H -0.158561 0.165514 0.352895 0.125 Uiso 1 1 calc R U . . .
H74I H -0.063682 0.169680 0.320319 0.125 Uiso 1 1 calc R U . . .
C77 C 0.2824(6) 0.24144(19) 0.4584(3) 0.0331(18) Uani 1 1 d . . . . .
H77 H 0.257272 0.223950 0.484294 0.040 Uiso 1 1 calc R U . . .
N78 N 0.3830(5) 0.25309(15) 0.4707(2) 0.0278(14) Uani 1 1 d . . . . .
C81 C 0.4408(5) 0.2404(2) 0.5233(3) 0.0278(17) Uani 1 1 d . . . . .
C82 C 0.4712(5) 0.1964(2) 0.5339(3) 0.0347(18) Uani 1 1 d . . . . .
H82 H 0.452548 0.175355 0.506270 0.042 Uiso 1 1 calc R U . . .
C83 C 0.5282(5) 0.1839(2) 0.5845(3) 0.041(2) Uani 1 1 d . . . . .
H83 H 0.545800 0.154432 0.591436 0.049 Uiso 1 1 calc R U . . .
C84 C 0.5598(5) 0.2150(3) 0.6254(3) 0.041(2) Uani 1 1 d . . . . .
H84 H 0.600928 0.206887 0.659265 0.050 Uiso 1 1 calc R U . . .
C85 C 0.5291(5) 0.2584(2) 0.6151(3) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.549916 0.279395 0.642620 0.051 Uiso 1 1 calc R U . . .
C86 C 0.4682(5) 0.2716(2) 0.5650(3) 0.0304(17) Uani 1 1 d . . . . .
C87 C 0.4238(5) 0.3183(2) 0.5597(3) 0.0413(19) Uani 1 1 d . . . . .
H87A H 0.393221 0.324404 0.521369 0.050 Uiso 1 1 calc R U . . .
H87B H 0.481845 0.339122 0.571627 0.050 Uiso 1 1 calc R U . . .
C88 C 0.3369(5) 0.3240(2) 0.5950(3) 0.044(2) Uani 1 1 d . . . . .
H88A H 0.369531 0.319634 0.633459 0.053 Uiso 1 1 calc R U . . .
H88B H 0.310308 0.354105 0.591036 0.053 Uiso 1 1 calc R U . . .
C91 C 0.2430(6) 0.2930(2) 0.5801(3) 0.038(2) Uani 1 1 d . . . . .
C92 C 0.2484(6) 0.2511(3) 0.6047(3) 0.045(2) Uani 1 1 d . . . . .
H92 H 0.309557 0.243418 0.630217 0.054 Uiso 1 1 calc R U . . .
C93 C 0.1656(7) 0.2211(3) 0.5920(3) 0.052(2) Uani 1 1 d . . . . .
H93 H 0.170967 0.193480 0.608665 0.062 Uiso 1 1 calc R U . . .
C94 C 0.0753(6) 0.2324(3) 0.5545(3) 0.052(2) Uani 1 1 d . . . . .
H94 H 0.019084 0.212269 0.545598 0.062 Uiso 1 1 calc R U . . .
C95 C 0.0670(6) 0.2739(3) 0.5294(3) 0.0425(19) Uani 1 1 d . . . . .
H95 H 0.005010 0.281442 0.504426 0.051 Uiso 1 1 calc R U . . .
C96 C 0.1513(7) 0.3039(3) 0.5418(3) 0.0398(19) Uani 1 1 d . . . . .
N97 N 0.1463(4) 0.34682(19) 0.5180(3) 0.0438(16) Uani 1 1 d . . . . .
C98 C 0.0968(5) 0.3539(2) 0.4689(3) 0.0389(19) Uani 1 1 d . . . . .
H98 H 0.065263 0.330234 0.447725 0.047 Uiso 1 1 calc R U . . .
O101 O -0.0415(3) 0.37262(15) 0.36747(19) 0.0463(13) Uani 1 1 d . . . . .
C101 C 0.0225(6) 0.4050(3) 0.3933(4) 0.043(2) Uani 1 1 d . . . . .
C102 C 0.0882(6) 0.3978(2) 0.4449(3) 0.042(2) Uani 1 1 d . . . . .
C103 C 0.1480(5) 0.4328(3) 0.4721(3) 0.050(2) Uani 1 1 d . . . . .
H103 H 0.190201 0.427650 0.506723 0.059 Uiso 1 1 calc R U . . .
C104 C 0.1474(6) 0.4748(3) 0.4501(4) 0.058(2) Uani 1 1 d . . . . .
C105 C 0.0842(6) 0.4810(2) 0.3987(4) 0.050(2) Uani 1 1 d . . . . .
H105 H 0.083004 0.508690 0.382467 0.060 Uiso 1 1 calc R U . . .
C106 C 0.0220(6) 0.4475(3) 0.3702(3) 0.042(2) Uani 1 1 d . . . . .
C10A C 0.2146(8) 0.5140(3) 0.4807(4) 0.094(3) Uani 1 1 d . . . . .
C10B C 0.3338(13) 0.4975(5) 0.5074(7) 0.041(6) Uiso 0.441(18) 1 d . . P A 1
H10A H 0.329227 0.471223 0.528587 0.062 Uiso 0.441(18) 1 calc R U P A 1
H10B H 0.373172 0.491231 0.478515 0.062 Uiso 0.441(18) 1 calc R U P A 1
H10C H 0.370426 0.520080 0.530991 0.062 Uiso 0.441(18) 1 calc R U P A 1
C10C C 0.1586(16) 0.5223(7) 0.5355(10) 0.088(9) Uiso 0.441(18) 1 d . . P A 1
H10D H 0.165116 0.496024 0.557612 0.132 Uiso 0.441(18) 1 calc R U P A 1
H10E H 0.194472 0.546222 0.556867 0.132 Uiso 0.441(18) 1 calc R U P A 1
H10F H 0.083711 0.529378 0.523656 0.132 Uiso 0.441(18) 1 calc R U P A 1
C10D C 0.206(3) 0.5492(10) 0.4506(12) 0.147(12) Uiso 0.441(18) 1 d . . P A 1
H10G H 0.248131 0.572395 0.470609 0.221 Uiso 0.441(18) 1 calc R U P A 1
H10H H 0.232032 0.543256 0.417174 0.221 Uiso 0.441(18) 1 calc R U P A 1
H10I H 0.131872 0.558039 0.441805 0.221 Uiso 0.441(18) 1 calc R U P A 1
C10E C 0.2680(12) 0.5438(5) 0.4349(6) 0.065(6) Uiso 0.559(18) 1 d . . P A 2
H10J H 0.211600 0.553319 0.405497 0.097 Uiso 0.559(18) 1 calc R U P A 2
H10K H 0.304322 0.569112 0.453005 0.097 Uiso 0.559(18) 1 calc R U P A 2
H10L H 0.318613 0.526021 0.419999 0.097 Uiso 0.559(18) 1 calc R U P A 2
C10F C 0.1334(11) 0.5459(6) 0.4984(8) 0.072(6) Uiso 0.559(18) 1 d . . P A 2
H10M H 0.082759 0.555377 0.466523 0.108 Uiso 0.559(18) 1 calc R U P A 2
H10N H 0.095698 0.531339 0.523674 0.108 Uiso 0.559(18) 1 calc R U P A 2
H10O H 0.171023 0.571093 0.516207 0.108 Uiso 0.559(18) 1 calc R U P A 2
C10G C 0.289(2) 0.4991(7) 0.5238(10) 0.133(9) Uiso 0.559(18) 1 d . . P A 2
H10P H 0.337755 0.479323 0.510499 0.199 Uiso 0.559(18) 1 calc R U P A 2
H10Q H 0.328832 0.523676 0.541992 0.199 Uiso 0.559(18) 1 calc R U P A 2
H10R H 0.253507 0.483921 0.549460 0.199 Uiso 0.559(18) 1 calc R U P A 2
C107 C -0.0426(6) 0.4573(3) 0.3166(3) 0.047(2) Uani 1 1 d . . . . .
H107 H -0.035194 0.485062 0.301714 0.057 Uiso 1 1 calc R U . . .
N108 N -0.1089(5) 0.4306(2) 0.2884(3) 0.0472(17) Uani 1 1 d . . . . .
C111 C -0.1719(6) 0.4450(3) 0.2379(4) 0.055(2) Uani 1 1 d . . . . .
C112 C -0.2158(7) 0.4884(3) 0.2365(4) 0.075(3) Uani 1 1 d . . . . .
H112 H -0.208132 0.504946 0.268685 0.091 Uiso 1 1 calc R U . . .
C113 C -0.2693(7) 0.5056(3) 0.1876(5) 0.085(3) Uani 1 1 d . . . . .
H113 H -0.293628 0.534574 0.186616 0.102 Uiso 1 1 calc R U . . .
C114 C -0.2872(7) 0.4815(4) 0.1413(5) 0.099(4) Uani 1 1 d . . . . .
H114 H -0.324899 0.493691 0.108749 0.118 Uiso 1 1 calc R U . . .
C115 C -0.2491(7) 0.4377(4) 0.1416(4) 0.088(3) Uani 1 1 d . . . . .
H115 H -0.262340 0.421011 0.109424 0.105 Uiso 1 1 calc R U . . .
C116 C -0.1917(6) 0.4194(3) 0.1904(5) 0.063(2) Uani 1 1 d . . . . .
C117 C -0.1476(6) 0.3723(2) 0.1904(3) 0.064(2) Uani 1 1 d . . . . .
H11A H -0.122109 0.363035 0.228256 0.077 Uiso 1 1 calc R U . . .
H11B H -0.205676 0.352675 0.174276 0.077 Uiso 1 1 calc R U . . .
C118 C -0.0557(6) 0.3681(2) 0.1584(3) 0.059(2) Uani 1 1 d . . . . .
H11C H -0.029358 0.337937 0.161492 0.071 Uiso 1 1 calc R U . . .
H11D H -0.083745 0.373785 0.119655 0.071 Uiso 1 1 calc R U . . .
C121 C 0.0378(6) 0.3988(2) 0.1778(3) 0.0390(19) Uani 1 1 d . . . . .
C122 C 0.0543(6) 0.4362(2) 0.1488(3) 0.046(2) Uani 1 1 d . . . . .
H122 H 0.007995 0.441983 0.115502 0.055 Uiso 1 1 calc R U . . .
C123 C 0.1353(7) 0.4649(3) 0.1667(4) 0.057(2) Uani 1 1 d . . . . .
H123 H 0.145822 0.489477 0.145766 0.069 Uiso 1 1 calc R U . . .
C124 C 0.2017(6) 0.4569(2) 0.2168(4) 0.052(2) Uani 1 1 d . . . . .
H124 H 0.256388 0.476914 0.229938 0.063 Uiso 1 1 calc R U . . .
C125 C 0.1895(6) 0.4200(2) 0.2481(3) 0.047(2) Uani 1 1 d . . . . .
H125 H 0.235629 0.414969 0.281592 0.056 Uiso 1 1 calc R U . . .
C126 C 0.1061(5) 0.3906(2) 0.2282(3) 0.0309(18) Uani 1 1 d . . . . .
N127 N 0.0861(4) 0.35226(18) 0.2591(2) 0.0371(15) Uani 1 1 d . . . . .
C128 C 0.1617(5) 0.3355(2) 0.2932(3) 0.0343(18) Uani 1 1 d . . . . .
H128 H 0.231100 0.346457 0.295331 0.041 Uiso 1 1 calc R U . . .
N401 N 0.0413(8) 0.5636(3) 0.2797(4) 0.100(3) Uani 1 1 d . . . . .
C402 C 0.0111(8) 0.5632(3) 0.2316(6) 0.079(3) Uani 1 1 d . . . . .
C403 C -0.0248(8) 0.5623(3) 0.1716(4) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.033129 0.571531 0.154039 0.157 Uiso 1 1 calc R U . . .
H40B H -0.084955 0.581918 0.161430 0.157 Uiso 1 1 calc R U . . .
H40C H -0.046261 0.532875 0.160100 0.157 Uiso 1 1 calc R U . . .
N411 N 0.1533(8) 0.1494(4) 0.2985(6) 0.203(6) Uani 1 1 d . . . . .
C412 C 0.1923(9) 0.1743(5) 0.2735(6) 0.135(5) Uani 1 1 d . . . . .
C413 C 0.2293(7) 0.2091(3) 0.2490(4) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.169545 0.225178 0.228406 0.145 Uiso 1 1 calc R U . . .
H41B H 0.274873 0.198975 0.224494 0.145 Uiso 1 1 calc R U . . .
H41C H 0.269800 0.227932 0.276612 0.145 Uiso 1 1 calc R U . . .
C422 C 0.1712(16) 0.0901(6) 0.1523(9) 0.225(8) Uiso 1 1 d . . . . .
N421 N 0.1108(16) 0.0781(6) 0.1181(8) 0.135(7) Uiso 0.5 1 d . . P B 1
C423 C 0.258(3) 0.1075(12) 0.2080(17) 0.288(18) Uiso 0.5 1 d . . P B 1
N424 N 0.2897(15) 0.0340(6) 0.1483(7) 0.134(7) Uiso 0.5 1 d . . P B 2
C425 C 0.2340(16) 0.0569(7) 0.1464(7) 0.075(6) Uiso 0.5 1 d . . P B 2


_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 O71 1.905(4) . ?
Fe O41 1.931(4) . ?
Fe O11 1.936(4) . ?
Fe N37 2.189(5) . ?
Fe N18 2.234(5) . ?
Fe N78 2.240(5) . ?
O11 C11 1.314(6) . ?
C11 C16 1.403(7) . ?
C11 C12 1.428(8) . ?
C12 C13 1.388(8) . ?
C12 C68 1.446(8) . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(8) . ?
C14 C141 1.541(8) . ?
C15 C16 1.399(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.442(8) . ?
C141 C143 1.513(8) . ?
C141 C142 1.533(8) . ?
C141 C144 1.541(9) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C17 N18 1.303(7) . ?
C17 H17 0.9300 . ?
N18 C21 1.461(7) . ?
C21 C22 1.388(8) . ?
C21 C26 1.390(8) . ?
C22 C23 1.380(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.502(8) . ?
C27 C28 1.550(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.505(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C36 1.396(8) . ?
C31 C32 1.411(8) . ?
C32 C33 1.361(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9300 . ?
C36 N37 1.445(7) . ?
N37 C38 1.285(7) . ?
C38 C42 1.435(8) . ?
C38 H38 0.9300 . ?
O41 C41 1.310(7) . ?
C41 C46 1.411(8) . ?
C41 C42 1.426(8) . ?
C42 C43 1.395(8) . ?
C43 C44 1.389(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.405(8) . ?
C44 C441 1.521(8) . ?
C45 C46 1.384(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.477(8) . ?
C441 C444 1.527(8) . ?
C441 C442 1.530(8) . ?
C441 C443 1.545(8) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C47 N48 1.269(7) . ?
C47 H47 0.9300 . ?
N48 C51 1.435(7) . ?
C51 C52 1.372(7) . ?
C51 C56 1.423(8) . ?
C52 C53 1.384(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.507(8) . ?
C57 C58 1.544(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C61 1.506(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C61 C62 1.386(8) . ?
C61 C66 1.388(8) . ?
C62 C63 1.392(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.370(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.385(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(8) . ?
C65 H65 0.9300 . ?
C66 N67 1.425(8) . ?
N67 C68 1.263(7) . ?
C68 H68 0.9300 . ?
O71 C71 1.318(6) . ?
C71 C72 1.405(8) . ?
C71 C76 1.454(8) . ?
C72 C73 1.394(7) . ?
C72 C128 1.468(8) . ?
C73 C74 1.407(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.366(8) . ?
C74 C741 1.544(8) . ?
C75 C76 1.400(7) . ?
C75 H75 0.9300 . ?
C76 C77 1.423(8) . ?
C741 C744 1.515(9) . ?
C741 C742 1.516(8) . ?
C741 C743 1.516(8) . ?
C742 H74A 0.9600 . ?
C742 H74B 0.9600 . ?
C742 H74C 0.9600 . ?
C743 H74D 0.9600 . ?
C743 H74E 0.9600 . ?
C743 H74F 0.9600 . ?
C744 H74G 0.9600 . ?
C744 H74H 0.9600 . ?
C744 H74I 0.9600 . ?
C77 N78 1.299(7) . ?
C77 H77 0.9300 . ?
N78 C81 1.415(7) . ?
C81 C86 1.393(8) . ?
C81 C82 1.401(8) . ?
C82 C83 1.373(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.383(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.382(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.386(8) . ?
C85 H85 0.9300 . ?
C86 C87 1.519(8) . ?
C87 C88 1.532(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C91 1.505(8) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C91 C96 1.391(9) . ?
C91 C92 1.402(8) . ?
C92 C93 1.377(9) . ?
C92 H92 0.9300 . ?
C93 C94 1.370(9) . ?
C93 H93 0.9300 . ?
C94 C95 1.397(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.390(8) . ?
C95 H95 0.9300 . ?
C96 N97 1.423(8) . ?
N97 C98 1.273(7) . ?
C98 C102 1.453(9) . ?
C98 H98 0.9300 . ?
O101 C101 1.353(8) . ?
C101 C102 1.399(9) . ?
C101 C106 1.409(9) . ?
C102 C103 1.401(9) . ?
C103 C104 1.384(9) . ?
C103 H103 0.9300 . ?
C104 C105 1.377(9) . ?
C104 C10A 1.569(10) . ?
C105 C106 1.391(9) . ?
C105 H105 0.9300 . ?
C106 C107 1.446(9) . ?
C10A C10D 1.29(3) . ?
C10A C10G 1.36(2) . ?
C10A C10F 1.532(15) . ?
C10A C10B 1.606(19) . ?
C10A C10C 1.66(2) . ?
C10A C10E 1.684(16) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C10C H10D 0.9600 . ?
C10C H10E 0.9600 . ?
C10C H10F 0.9600 . ?
C10D H10G 0.9600 . ?
C10D H10H 0.9600 . ?
C10D H10I 0.9600 . ?
C10E H10J 0.9600 . ?
C10E H10K 0.9600 . ?
C10E H10L 0.9600 . ?
C10F H10M 0.9600 . ?
C10F H10N 0.9600 . ?
C10F H10O 0.9600 . ?
C10G H10P 0.9600 . ?
C10G H10Q 0.9600 . ?
C10G H10R 0.9600 . ?
C107 N108 1.274(8) . ?
C107 H107 0.9300 . ?
N108 C111 1.416(9) . ?
C111 C116 1.388(10) . ?
C111 C112 1.426(10) . ?
C112 C113 1.368(10) . ?
C112 H112 0.9300 . ?
C113 C114 1.339(11) . ?
C113 H113 0.9300 . ?
C114 C115 1.413(11) . ?
C114 H114 0.9300 . ?
C115 C116 1.397(10) . ?
C115 H115 0.9300 . ?
C116 C117 1.532(10) . ?
C117 C118 1.527(9) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C118 C121 1.509(9) . ?
C118 H11C 0.9700 . ?
C118 H11D 0.9700 . ?
C121 C122 1.379(8) . ?
C121 C126 1.396(8) . ?
C122 C123 1.352(9) . ?
C122 H122 0.9300 . ?
C123 C124 1.378(9) . ?
C123 H123 0.9300 . ?
C124 C125 1.385(8) . ?
C124 H124 0.9300 . ?
C125 C126 1.398(8) . ?
C125 H125 0.9300 . ?
C126 N127 1.438(7) . ?
N127 C128 1.254(7) . ?
C128 H128 0.9300 . ?
N401 C402 1.177(11) . ?
C402 C403 1.463(12) . ?
C403 H40A 0.9600 . ?
C403 H40B 0.9600 . ?
C403 H40C 0.9600 . ?
N411 C412 1.144(13) . ?
C412 C413 1.341(12) . ?
C413 H41A 0.9600 . ?
C413 H41B 0.9600 . ?
C413 H41C 0.9600 . ?
C422 N421 1.09(2) . ?
C422 C425 1.31(2) . ?
C422 C423 1.67(4) . ?
N424 C425 0.98(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
O71 Fe O41 170.49(18) . . ?
O71 Fe O11 94.65(17) . . ?
O41 Fe O11 92.10(17) . . ?
O71 Fe N37 88.27(19) . . ?
O41 Fe N37 85.21(19) . . ?
O11 Fe N37 176.56(18) . . ?
O71 Fe N18 90.67(17) . . ?
O41 Fe N18 96.82(17) . . ?
O11 Fe N18 82.82(17) . . ?
N37 Fe N18 95.37(19) . . ?
O71 Fe N78 83.50(18) . . ?
O41 Fe N78 90.71(19) . . ?
O11 Fe N78 82.84(17) . . ?
N37 Fe N78 99.31(18) . . ?
N18 Fe N78 164.02(19) . . ?
C11 O11 Fe 129.4(4) . . ?
O11 C11 C16 123.4(6) . . ?
O11 C11 C12 118.7(6) . . ?
C16 C11 C12 117.9(6) . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 C68 121.7(6) . . ?
C11 C12 C68 118.1(6) . . ?
C14 C13 C12 122.5(6) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 117.3(5) . . ?
C15 C14 C141 120.9(6) . . ?
C13 C14 C141 121.7(6) . . ?
C14 C15 C16 122.7(6) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 119.8(6) . . ?
C15 C16 C17 119.0(6) . . ?
C11 C16 C17 120.8(6) . . ?
C143 C141 C142 109.1(6) . . ?
C143 C141 C14 109.9(6) . . ?
C142 C141 C14 111.6(5) . . ?
C143 C141 C144 108.8(6) . . ?
C142 C141 C144 107.9(6) . . ?
C14 C141 C144 109.5(6) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
N18 C17 C16 127.4(6) . . ?
N18 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C17 N18 C21 112.2(5) . . ?
C17 N18 Fe 121.4(4) . . ?
C21 N18 Fe 125.7(4) . . ?
C22 C21 C26 121.2(6) . . ?
C22 C21 N18 117.2(6) . . ?
C26 C21 N18 121.5(6) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 122.8(7) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C21 C26 C25 116.7(7) . . ?
C21 C26 C27 122.5(6) . . ?
C25 C26 C27 120.4(6) . . ?
C26 C27 C28 112.0(5) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C31 C28 C27 113.6(5) . . ?
C31 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C31 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C36 C31 C32 115.9(6) . . ?
C36 C31 C28 123.2(6) . . ?
C32 C31 C28 120.8(6) . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 120.0(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 122.3(6) . . ?
C35 C36 N37 119.7(6) . . ?
C31 C36 N37 117.9(6) . . ?
C38 N37 C36 114.7(5) . . ?
C38 N37 Fe 120.6(4) . . ?
C36 N37 Fe 124.5(4) . . ?
N37 C38 C42 129.9(6) . . ?
N37 C38 H38 115.0 . . ?
C42 C38 H38 115.0 . . ?
C41 O41 Fe 130.8(4) . . ?
O41 C41 C46 121.6(6) . . ?
O41 C41 C42 123.2(6) . . ?
C46 C41 C42 115.1(6) . . ?
C43 C42 C41 121.9(6) . . ?
C43 C42 C38 117.7(6) . . ?
C41 C42 C38 120.4(6) . . ?
C44 C43 C42 122.6(6) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 115.4(6) . . ?
C43 C44 C441 120.2(6) . . ?
C45 C44 C441 124.5(6) . . ?
C46 C45 C44 123.4(6) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C41 121.5(6) . . ?
C45 C46 C47 119.6(6) . . ?
C41 C46 C47 118.9(6) . . ?
C44 C441 C444 112.4(6) . . ?
C44 C441 C442 108.7(5) . . ?
C444 C441 C442 109.7(5) . . ?
C44 C441 C443 110.0(5) . . ?
C444 C441 C443 108.5(5) . . ?
C442 C441 C443 107.4(6) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
N48 C47 C46 121.7(6) . . ?
N48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 N48 C51 121.8(6) . . ?
C52 C51 C56 120.4(6) . . ?
C52 C51 N48 117.1(6) . . ?
C56 C51 N48 122.2(6) . . ?
C51 C52 C53 121.9(6) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 118.7(6) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 C53 120.1(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 123.0(6) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C51 115.8(6) . . ?
C55 C56 C57 122.5(6) . . ?
C51 C56 C57 121.7(6) . . ?
C56 C57 C58 115.3(5) . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C61 C58 C57 112.9(5) . . ?
C61 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
C61 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C62 C61 C66 117.9(6) . . ?
C62 C61 C58 121.4(7) . . ?
C66 C61 C58 120.6(7) . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 121.2(7) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.1(7) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 119.7(7) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 121.8(7) . . ?
C65 C66 N67 123.2(7) . . ?
C61 C66 N67 115.0(7) . . ?
C68 N67 C66 117.9(6) . . ?
N67 C68 C12 123.9(6) . . ?
N67 C68 H68 118.0 . . ?
C12 C68 H68 118.0 . . ?
C71 O71 Fe 127.8(4) . . ?
O71 C71 C72 121.0(6) . . ?
O71 C71 C76 121.4(6) . . ?
C72 C71 C76 117.6(6) . . ?
C73 C72 C71 120.6(6) . . ?
C73 C72 C128 119.9(6) . . ?
C71 C72 C128 119.4(6) . . ?
C72 C73 C74 121.8(6) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 H73 119.1 . . ?
C75 C74 C73 117.6(6) . . ?
C75 C74 C741 120.7(6) . . ?
C73 C74 C741 121.6(6) . . ?
C74 C75 C76 123.5(6) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 H75 118.3 . . ?
C75 C76 C77 119.5(6) . . ?
C75 C76 C71 118.5(6) . . ?
C77 C76 C71 121.7(6) . . ?
C744 C741 C742 108.7(6) . . ?
C744 C741 C743 109.8(6) . . ?
C742 C741 C743 106.3(6) . . ?
C744 C741 C74 109.6(5) . . ?
C742 C741 C74 112.6(6) . . ?
C743 C741 C74 109.7(6) . . ?
C741 C742 H74A 109.5 . . ?
C741 C742 H74B 109.5 . . ?
H74A C742 H74B 109.5 . . ?
C741 C742 H74C 109.5 . . ?
H74A C742 H74C 109.5 . . ?
H74B C742 H74C 109.5 . . ?
C741 C743 H74D 109.5 . . ?
C741 C743 H74E 109.5 . . ?
H74D C743 H74E 109.5 . . ?
C741 C743 H74F 109.5 . . ?
H74D C743 H74F 109.5 . . ?
H74E C743 H74F 109.5 . . ?
C741 C744 H74G 109.5 . . ?
C741 C744 H74H 109.5 . . ?
H74G C744 H74H 109.5 . . ?
C741 C744 H74I 109.5 . . ?
H74G C744 H74I 109.5 . . ?
H74H C744 H74I 109.5 . . ?
N78 C77 C76 127.8(6) . . ?
N78 C77 H77 116.1 . . ?
C76 C77 H77 116.1 . . ?
C77 N78 C81 116.9(5) . . ?
C77 N78 Fe 116.2(4) . . ?
C81 N78 Fe 123.8(4) . . ?
C86 C81 C82 119.2(6) . . ?
C86 C81 N78 120.4(6) . . ?
C82 C81 N78 120.4(6) . . ?
C83 C82 C81 120.7(7) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.4(7) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 118.9(7) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 121.9(7) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 118.8(6) . . ?
C85 C86 C87 118.7(6) . . ?
C81 C86 C87 122.2(6) . . ?
C86 C87 C88 110.5(5) . . ?
C86 C87 H87A 109.6 . . ?
C88 C87 H87A 109.6 . . ?
C86 C87 H87B 109.6 . . ?
C88 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C91 C88 C87 114.0(5) . . ?
C91 C88 H88A 108.8 . . ?
C87 C88 H88A 108.8 . . ?
C91 C88 H88B 108.8 . . ?
C87 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C96 C91 C92 118.5(7) . . ?
C96 C91 C88 122.2(7) . . ?
C92 C91 C88 119.3(7) . . ?
C93 C92 C91 121.8(7) . . ?
C93 C92 H92 119.1 . . ?
C91 C92 H92 119.1 . . ?
C94 C93 C92 119.3(7) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 120.4(7) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C96 C95 C94 120.2(7) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C91 119.9(7) . . ?
C95 C96 N97 122.4(7) . . ?
C91 C96 N97 117.7(7) . . ?
C98 N97 C96 121.4(6) . . ?
N97 C98 C102 121.8(7) . . ?
N97 C98 H98 119.1 . . ?
C102 C98 H98 119.1 . . ?
O101 C101 C102 120.9(7) . . ?
O101 C101 C106 121.1(8) . . ?
C102 C101 C106 118.0(8) . . ?
C101 C102 C103 119.4(7) . . ?
C101 C102 C98 120.0(7) . . ?
C103 C102 C98 120.5(8) . . ?
C104 C103 C102 123.1(7) . . ?
C104 C103 H103 118.4 . . ?
C102 C103 H103 118.4 . . ?
C105 C104 C103 116.5(7) . . ?
C105 C104 C10A 120.5(8) . . ?
C103 C104 C10A 123.0(9) . . ?
C104 C105 C106 122.8(7) . . ?
C104 C105 H105 118.6 . . ?
C106 C105 H105 118.6 . . ?
C105 C106 C101 120.2(7) . . ?
C105 C106 C107 118.7(8) . . ?
C101 C106 C107 121.1(7) . . ?
C10G C10A C10F 112.9(13) . . ?
C10D C10A C104 111.7(15) . . ?
C10G C10A C104 111.0(11) . . ?
C10F C10A C104 106.6(9) . . ?
C10D C10A C10B 117.6(17) . . ?
C104 C10A C10B 110.0(8) . . ?
C10D C10A C10C 109.9(16) . . ?
C104 C10A C10C 103.4(9) . . ?
C10B C10A C10C 102.9(11) . . ?
C10G C10A C10E 113.4(14) . . ?
C10F C10A C10E 103.0(10) . . ?
C104 C10A C10E 109.4(8) . . ?
C10A C10B H10A 109.5 . . ?
C10A C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C10A C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C10A C10C H10D 109.5 . . ?
C10A C10C H10E 109.5 . . ?
H10D C10C H10E 109.5 . . ?
C10A C10C H10F 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C10A C10D H10G 109.5 . . ?
C10A C10D H10H 109.5 . . ?
H10G C10D H10H 109.5 . . ?
C10A C10D H10I 109.5 . . ?
H10G C10D H10I 109.5 . . ?
H10H C10D H10I 109.5 . . ?
C10A C10E H10J 109.5 . . ?
C10A C10E H10K 109.5 . . ?
H10J C10E H10K 109.5 . . ?
C10A C10E H10L 109.5 . . ?
H10J C10E H10L 109.5 . . ?
H10K C10E H10L 109.5 . . ?
C10A C10F H10M 109.5 . . ?
C10A C10F H10N 109.5 . . ?
H10M C10F H10N 109.5 . . ?
C10A C10F H10O 109.5 . . ?
H10M C10F H10O 109.5 . . ?
H10N C10F H10O 109.5 . . ?
C10A C10G H10P 109.5 . . ?
C10A C10G H10Q 109.5 . . ?
H10P C10G H10Q 109.5 . . ?
C10A C10G H10R 109.5 . . ?
H10P C10G H10R 109.5 . . ?
H10Q C10G H10R 109.5 . . ?
N108 C107 C106 124.6(7) . . ?
N108 C107 H107 117.7 . . ?
C106 C107 H107 117.7 . . ?
C107 N108 C111 119.1(7) . . ?
C116 C111 N108 123.5(9) . . ?
C116 C111 C112 119.2(8) . . ?
N108 C111 C112 117.3(9) . . ?
C113 C112 C111 119.9(9) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 121.2(10) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 120.4(10) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C116 C115 C114 120.0(10) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C111 C116 C115 119.1(9) . . ?
C111 C116 C117 120.9(8) . . ?
C115 C116 C117 120.0(10) . . ?
C118 C117 C116 112.9(6) . . ?
C118 C117 H11A 109.0 . . ?
C116 C117 H11A 109.0 . . ?
C118 C117 H11B 109.0 . . ?
C116 C117 H11B 109.0 . . ?
H11A C117 H11B 107.8 . . ?
C121 C118 C117 114.2(6) . . ?
C121 C118 H11C 108.7 . . ?
C117 C118 H11C 108.7 . . ?
C121 C118 H11D 108.7 . . ?
C117 C118 H11D 108.7 . . ?
H11C C118 H11D 107.6 . . ?
C122 C121 C126 118.8(7) . . ?
C122 C121 C118 122.0(7) . . ?
C126 C121 C118 119.1(7) . . ?
C123 C122 C121 122.6(7) . . ?
C123 C122 H122 118.7 . . ?
C121 C122 H122 118.7 . . ?
C122 C123 C124 118.4(7) . . ?
C122 C123 H123 120.8 . . ?
C124 C123 H123 120.8 . . ?
C123 C124 C125 121.9(7) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 H124 119.0 . . ?
C124 C125 C126 118.5(7) . . ?
C124 C125 H125 120.8 . . ?
C126 C125 H125 120.8 . . ?
C121 C126 C125 119.8(6) . . ?
C121 C126 N127 118.4(6) . . ?
C125 C126 N127 121.7(7) . . ?
C128 N127 C126 119.7(6) . . ?
N127 C128 C72 122.1(6) . . ?
N127 C128 H128 119.0 . . ?
C72 C128 H128 119.0 . . ?
N401 C402 C403 179.1(12) . . ?
C402 C403 H40A 109.5 . . ?
C402 C403 H40B 109.5 . . ?
H40A C403 H40B 109.5 . . ?
C402 C403 H40C 109.5 . . ?
H40A C403 H40C 109.5 . . ?
H40B C403 H40C 109.5 . . ?
N411 C412 C413 169.5(18) . . ?
C412 C413 H41A 109.5 . . ?
C412 C413 H41B 109.5 . . ?
H41A C413 H41B 109.5 . . ?
C412 C413 H41C 109.5 . . ?
H41A C413 H41C 109.5 . . ?
H41B C413 H41C 109.5 . . ?
N421 C422 C423 176(2) . . ?
N424 C425 C422 169(3) . . ?

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
Fe O11 C11 C16 -36.1(8) . . . . ?
Fe O11 C11 C12 146.6(4) . . . . ?
O11 C11 C12 C13 177.3(6) . . . . ?
C16 C11 C12 C13 -0.1(9) . . . . ?
O11 C11 C12 C68 -9.9(9) . . . . ?
C16 C11 C12 C68 172.7(6) . . . . ?
C11 C12 C13 C14 -2.8(10) . . . . ?
C68 C12 C13 C14 -175.3(6) . . . . ?
C12 C13 C14 C15 3.6(10) . . . . ?
C12 C13 C14 C141 -179.8(6) . . . . ?
C13 C14 C15 C16 -1.6(10) . . . . ?
C141 C14 C15 C16 -178.2(6) . . . . ?
C14 C15 C16 C11 -1.2(10) . . . . ?
C14 C15 C16 C17 -173.4(6) . . . . ?
O11 C11 C16 C15 -175.3(6) . . . . ?
C12 C11 C16 C15 2.1(9) . . . . ?
O11 C11 C16 C17 -3.2(9) . . . . ?
C12 C11 C16 C17 174.1(6) . . . . ?
C15 C14 C141 C143 67.6(9) . . . . ?
C13 C14 C141 C143 -108.8(7) . . . . ?
C15 C14 C141 C142 -171.2(6) . . . . ?
C13 C14 C141 C142 12.4(10) . . . . ?
C15 C14 C141 C144 -51.8(9) . . . . ?
C13 C14 C141 C144 131.8(7) . . . . ?
C15 C16 C17 N18 -171.5(6) . . . . ?
C11 C16 C17 N18 16.4(9) . . . . ?
C16 C17 N18 C21 -166.0(6) . . . . ?
C16 C17 N18 Fe 5.0(8) . . . . ?
C17 N18 C21 C22 69.6(7) . . . . ?
Fe N18 C21 C22 -100.9(6) . . . . ?
C17 N18 C21 C26 -106.7(6) . . . . ?
Fe N18 C21 C26 82.8(6) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
N18 C21 C22 C23 -176.3(5) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C25 -3.2(10) . . . . ?
C23 C24 C25 C26 2.4(10) . . . . ?
C22 C21 C26 C25 -0.8(9) . . . . ?
N18 C21 C26 C25 175.3(5) . . . . ?
C22 C21 C26 C27 172.4(6) . . . . ?
N18 C21 C26 C27 -11.4(9) . . . . ?
C24 C25 C26 C21 -0.4(10) . . . . ?
C24 C25 C26 C27 -173.8(6) . . . . ?
C21 C26 C27 C28 -118.0(6) . . . . ?
C25 C26 C27 C28 55.0(8) . . . . ?
C26 C27 C28 C31 41.2(8) . . . . ?
C27 C28 C31 C36 59.0(8) . . . . ?
C27 C28 C31 C32 -116.7(7) . . . . ?
C36 C31 C32 C33 0.9(10) . . . . ?
C28 C31 C32 C33 176.9(6) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C35 2.1(11) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C34 C35 C36 C31 1.0(10) . . . . ?
C34 C35 C36 N37 179.1(6) . . . . ?
C32 C31 C36 C35 -0.6(9) . . . . ?
C28 C31 C36 C35 -176.5(6) . . . . ?
C32 C31 C36 N37 -178.7(6) . . . . ?
C28 C31 C36 N37 5.4(9) . . . . ?
C35 C36 N37 C38 -110.7(7) . . . . ?
C31 C36 N37 C38 67.5(8) . . . . ?
C35 C36 N37 Fe 63.1(7) . . . . ?
C31 C36 N37 Fe -118.7(5) . . . . ?
C36 N37 C38 C42 -174.5(6) . . . . ?
Fe N37 C38 C42 11.4(9) . . . . ?
Fe O41 C41 C46 153.8(4) . . . . ?
Fe O41 C41 C42 -27.6(8) . . . . ?
O41 C41 C42 C43 -179.9(6) . . . . ?
C46 C41 C42 C43 -1.3(9) . . . . ?
O41 C41 C42 C38 -1.9(9) . . . . ?
C46 C41 C42 C38 176.8(5) . . . . ?
N37 C38 C42 C43 -174.2(6) . . . . ?
N37 C38 C42 C41 7.6(10) . . . . ?
C41 C42 C43 C44 -1.7(9) . . . . ?
C38 C42 C43 C44 -179.9(6) . . . . ?
C42 C43 C44 C45 2.6(9) . . . . ?
C42 C43 C44 C441 -176.3(5) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C441 C44 C45 C46 178.4(6) . . . . ?
C44 C45 C46 C41 -2.6(9) . . . . ?
C44 C45 C46 C47 175.4(5) . . . . ?
O41 C41 C46 C45 -178.0(5) . . . . ?
C42 C41 C46 C45 3.3(8) . . . . ?
O41 C41 C46 C47 4.0(9) . . . . ?
C42 C41 C46 C47 -174.7(5) . . . . ?
C43 C44 C441 C444 179.4(5) . . . . ?
C45 C44 C441 C444 0.6(8) . . . . ?
C43 C44 C441 C442 57.8(8) . . . . ?
C45 C44 C441 C442 -121.1(6) . . . . ?
C43 C44 C441 C443 -59.6(8) . . . . ?
C45 C44 C441 C443 121.6(6) . . . . ?
C45 C46 C47 N48 -3.7(8) . . . . ?
C41 C46 C47 N48 174.4(6) . . . . ?
C46 C47 N48 C51 -173.8(5) . . . . ?
C47 N48 C51 C52 123.2(6) . . . . ?
C47 N48 C51 C56 -62.7(9) . . . . ?
C56 C51 C52 C53 2.1(10) . . . . ?
N48 C51 C52 C53 176.4(6) . . . . ?
C51 C52 C53 C54 -3.2(10) . . . . ?
C52 C53 C54 C55 2.5(10) . . . . ?
C53 C54 C55 C56 -0.7(10) . . . . ?
C54 C55 C56 C51 -0.4(10) . . . . ?
C54 C55 C56 C57 -179.0(6) . . . . ?
C52 C51 C56 C55 -0.3(9) . . . . ?
N48 C51 C56 C55 -174.3(6) . . . . ?
C52 C51 C56 C57 178.3(6) . . . . ?
N48 C51 C56 C57 4.4(10) . . . . ?
C55 C56 C57 C58 12.9(10) . . . . ?
C51 C56 C57 C58 -165.6(6) . . . . ?
C56 C57 C58 C61 176.7(6) . . . . ?
C57 C58 C61 C62 -99.5(7) . . . . ?
C57 C58 C61 C66 77.7(8) . . . . ?
C66 C61 C62 C63 1.9(9) . . . . ?
C58 C61 C62 C63 179.2(6) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C62 C63 C64 C65 0.1(10) . . . . ?
C63 C64 C65 C66 -0.3(9) . . . . ?
C64 C65 C66 C61 1.4(9) . . . . ?
C64 C65 C66 N67 -177.4(6) . . . . ?
C62 C61 C66 C65 -2.2(9) . . . . ?
C58 C61 C66 C65 -179.5(5) . . . . ?
C62 C61 C66 N67 176.8(5) . . . . ?
C58 C61 C66 N67 -0.6(8) . . . . ?
C65 C66 N67 C68 59.5(8) . . . . ?
C61 C66 N67 C68 -119.4(7) . . . . ?
C66 N67 C68 C12 166.1(6) . . . . ?
C13 C12 C68 N67 7.6(11) . . . . ?
C11 C12 C68 N67 -165.0(6) . . . . ?
Fe O71 C71 C72 -151.1(4) . . . . ?
Fe O71 C71 C76 31.4(7) . . . . ?
O71 C71 C72 C73 177.3(5) . . . . ?
C76 C71 C72 C73 -5.0(8) . . . . ?
O71 C71 C72 C128 -5.6(8) . . . . ?
C76 C71 C72 C128 172.1(5) . . . . ?
C71 C72 C73 C74 0.2(9) . . . . ?
C128 C72 C73 C74 -176.9(6) . . . . ?
C72 C73 C74 C75 4.4(9) . . . . ?
C72 C73 C74 C741 179.7(6) . . . . ?
C73 C74 C75 C76 -4.0(9) . . . . ?
C741 C74 C75 C76 -179.4(6) . . . . ?
C74 C75 C76 C77 172.7(6) . . . . ?
C74 C75 C76 C71 -0.8(9) . . . . ?
O71 C71 C76 C75 -177.1(5) . . . . ?
C72 C71 C76 C75 5.3(8) . . . . ?
O71 C71 C76 C77 9.6(8) . . . . ?
C72 C71 C76 C77 -168.0(5) . . . . ?
C75 C74 C741 C744 -57.3(8) . . . . ?
C73 C74 C741 C744 127.6(7) . . . . ?
C75 C74 C741 C742 -178.4(6) . . . . ?
C73 C74 C741 C742 6.4(9) . . . . ?
C75 C74 C741 C743 63.4(8) . . . . ?
C73 C74 C741 C743 -111.7(7) . . . . ?
C75 C76 C77 N78 177.9(6) . . . . ?
C71 C76 C77 N78 -8.9(9) . . . . ?
C76 C77 N78 C81 176.0(6) . . . . ?
C76 C77 N78 Fe -23.3(8) . . . . ?
C77 N78 C81 C86 -107.0(7) . . . . ?
Fe N78 C81 C86 93.8(6) . . . . ?
C77 N78 C81 C82 73.2(7) . . . . ?
Fe N78 C81 C82 -86.0(6) . . . . ?
C86 C81 C82 C83 -0.5(9) . . . . ?
N78 C81 C82 C83 179.3(5) . . . . ?
C81 C82 C83 C84 -2.2(9) . . . . ?
C82 C83 C84 C85 2.6(9) . . . . ?
C83 C84 C85 C86 -0.3(9) . . . . ?
C84 C85 C86 C81 -2.4(9) . . . . ?
C84 C85 C86 C87 171.1(5) . . . . ?
C82 C81 C86 C85 2.8(9) . . . . ?
N78 C81 C86 C85 -177.0(5) . . . . ?
C82 C81 C86 C87 -170.4(5) . . . . ?
N78 C81 C86 C87 9.8(9) . . . . ?
C85 C86 C87 C88 -68.3(7) . . . . ?
C81 C86 C87 C88 105.0(7) . . . . ?
C86 C87 C88 C91 -58.8(8) . . . . ?
C87 C88 C91 C96 -91.4(7) . . . . ?
C87 C88 C91 C92 87.2(7) . . . . ?
C96 C91 C92 C93 -0.3(10) . . . . ?
C88 C91 C92 C93 -178.9(6) . . . . ?
C91 C92 C93 C94 -0.2(10) . . . . ?
C92 C93 C94 C95 -0.1(10) . . . . ?
C93 C94 C95 C96 1.0(10) . . . . ?
C94 C95 C96 C91 -1.5(10) . . . . ?
C94 C95 C96 N97 -179.1(6) . . . . ?
C92 C91 C96 C95 1.2(10) . . . . ?
C88 C91 C96 C95 179.7(6) . . . . ?
C92 C91 C96 N97 178.9(5) . . . . ?
C88 C91 C96 N97 -2.6(9) . . . . ?
C95 C96 N97 C98 -34.1(9) . . . . ?
C91 C96 N97 C98 148.2(6) . . . . ?
C96 N97 C98 C102 177.9(6) . . . . ?
O101 C101 C102 C103 -175.8(5) . . . . ?
C106 C101 C102 C103 1.8(9) . . . . ?
O101 C101 C102 C98 6.3(9) . . . . ?
C106 C101 C102 C98 -176.1(6) . . . . ?
N97 C98 C102 C101 -172.3(6) . . . . ?
N97 C98 C102 C103 9.8(9) . . . . ?
C101 C102 C103 C104 -1.3(10) . . . . ?
C98 C102 C103 C104 176.6(6) . . . . ?
C102 C103 C104 C105 -0.2(11) . . . . ?
C102 C103 C104 C10A -179.9(7) . . . . ?
C103 C104 C105 C106 1.2(11) . . . . ?
C10A C104 C105 C106 -179.1(7) . . . . ?
C104 C105 C106 C101 -0.6(10) . . . . ?
C104 C105 C106 C107 179.5(6) . . . . ?
O101 C101 C106 C105 176.7(6) . . . . ?
C102 C101 C106 C105 -1.0(9) . . . . ?
O101 C101 C106 C107 -3.3(9) . . . . ?
C102 C101 C106 C107 179.0(6) . . . . ?
C105 C104 C10A C10D -4(2) . . . . ?
C103 C104 C10A C10D 176.1(19) . . . . ?
C105 C104 C10A C10G -165.9(14) . . . . ?
C103 C104 C10A C10G 13.8(17) . . . . ?
C105 C104 C10A C10F 70.8(12) . . . . ?
C103 C104 C10A C10F -109.5(11) . . . . ?
C105 C104 C10A C10B -136.0(10) . . . . ?
C103 C104 C10A C10B 43.7(13) . . . . ?
C105 C104 C10A C10C 114.6(12) . . . . ?
C103 C104 C10A C10C -65.7(13) . . . . ?
C105 C104 C10A C10E -40.0(12) . . . . ?
C103 C104 C10A C10E 139.7(9) . . . . ?
C105 C106 C107 N108 -174.4(6) . . . . ?
C101 C106 C107 N108 5.6(10) . . . . ?
C106 C107 N108 C111 176.5(6) . . . . ?
C107 N108 C111 C116 138.3(8) . . . . ?
C107 N108 C111 C112 -41.2(9) . . . . ?
C116 C111 C112 C113 -5.3(12) . . . . ?
N108 C111 C112 C113 174.3(7) . . . . ?
C111 C112 C113 C114 4.1(14) . . . . ?
C112 C113 C114 C115 -1.2(15) . . . . ?
C113 C114 C115 C116 -0.5(14) . . . . ?
N108 C111 C116 C115 -176.0(7) . . . . ?
C112 C111 C116 C115 3.5(11) . . . . ?
N108 C111 C116 C117 1.6(11) . . . . ?
C112 C111 C116 C117 -178.9(6) . . . . ?
C114 C115 C116 C111 -0.7(12) . . . . ?
C114 C115 C116 C117 -178.3(8) . . . . ?
C111 C116 C117 C118 -108.4(8) . . . . ?
C115 C116 C117 C118 69.2(9) . . . . ?
C116 C117 C118 C121 55.8(9) . . . . ?
C117 C118 C121 C122 -103.9(8) . . . . ?
C117 C118 C121 C126 72.3(8) . . . . ?
C126 C121 C122 C123 1.2(10) . . . . ?
C118 C121 C122 C123 177.4(7) . . . . ?
C121 C122 C123 C124 -1.9(11) . . . . ?
C122 C123 C124 C125 1.7(11) . . . . ?
C123 C124 C125 C126 -0.8(10) . . . . ?
C122 C121 C126 C125 -0.2(9) . . . . ?
C118 C121 C126 C125 -176.6(6) . . . . ?
C122 C121 C126 N127 177.9(6) . . . . ?
C118 C121 C126 N127 1.6(9) . . . . ?
C124 C125 C126 C121 0.1(9) . . . . ?
C124 C125 C126 N127 -178.0(6) . . . . ?
C121 C126 N127 C128 156.0(6) . . . . ?
C125 C126 N127 C128 -25.9(9) . . . . ?
C126 N127 C128 C72 174.0(5) . . . . ?
C73 C72 C128 N127 2.6(9) . . . . ?
C71 C72 C128 N127 -174.5(6) . . . . ?

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
C107 H107 N401 0.93 2.66 3.564(12) 163.1 . yes
C112 H112 N424^b 0.93 2.61 3.442(19) 149.2 2 yes
C403 H40B N411 0.96 2.50 3.255(15) 136.0 2 yes

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_ferop3
_database_code_depnum_ccdc_archive 'CCDC 2054031'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-04-28 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_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'
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'

_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                   14.2077(6)
_cell_length_b                   27.6241(9)
_cell_length_c                   15.1579(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.484(6)
_cell_angle_gamma                90
_cell_volume                     5496.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16199
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      2.148
_cell_measurement_theta_min      27.526
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.657
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown

_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9446
_reflns_number_total             12466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       '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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.050
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
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 . . . . .


_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
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_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_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) . . . . ?

_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.
;
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2063728'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-04 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         
; 
 C28 H32 Br2 Fe2 N2 O6, 2(C2 H3 N)
;
_chemical_formula_sum            'C32 H38 Br2 Fe2 N4 O6'
_chemical_formula_weight         846.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.51990(10)
_cell_length_b                   9.20980(10)
_cell_length_c                   12.1881(2)
_cell_angle_alpha                101.2110(10)
_cell_angle_beta                 102.4660(10)
_cell_angle_gamma                97.4090(10)
_cell_volume                     901.29(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17670
_cell_measurement_theta_min      3.8250
_cell_measurement_theta_max      70.0970

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    9.433
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            32046
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.816
_diffrn_reflns_theta_max         70.343
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3387
_reflns_number_gt                3268
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury, ORTEP'
_computing_publication_material  'SHELXL, ciftab'
_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)+(0.0509P)²+0.4803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3387
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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
C1 C 0.3821(3) 0.1102(2) 0.31993(18) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.3480(3) 0.2589(2) 0.33219(19) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.2944(3) 0.3175(3) 0.23453(19) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.2709(7) 0.420(3) 0.2466(4) 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2735(3) 0.2362(3) 0.12264(19) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.3022(3) 0.0891(3) 0.11060(19) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.2858(6) 0.0306(19) 0.037(2) 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3543(3) 0.0245(2) 0.20401(19) 0.0244(5) Uani 1 1 d . . . . .
C7 C 0.3596(3) 0.3584(2) 0.44154(19) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.3199(13) 0.451(3) 0.4385(2) 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3725(3) -0.1308(2) 0.17296(19) 0.0255(5) Uani 1 1 d . . . . .
H8 H 0.3473(8) -0.1766(13) 0.090(2) 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2160(3) 0.2981(3) 0.01526(19) 0.0270(5) Uani 1 1 d . . . . .
C10 C 0.2138(3) 0.4660(3) 0.0474(2) 0.0343(5) Uani 1 1 d . . . . .
H10A H 0.180069 0.502318 -0.022965 0.051 Uiso 1 1 calc R U . . .
H10B H 0.323406 0.519828 0.090419 0.051 Uiso 1 1 calc R U . . .
H10C H 0.136608 0.483925 0.095521 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3324(3) 0.2723(3) -0.0643(2) 0.0357(6) Uani 1 1 d . . . . .
H11A H 0.331968 0.164325 -0.088187 0.054 Uiso 1 1 calc R U . . .
H11B H 0.443225 0.324259 -0.022732 0.054 Uiso 1 1 calc R U . . .
H11C H 0.296012 0.312024 -0.132691 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0434(3) 0.2131(3) -0.0496(2) 0.0346(6) Uani 1 1 d . . . . .
H12A H -0.031292 0.228947 0.000768 0.052 Uiso 1 1 calc R U . . .
H12B H 0.045536 0.105388 -0.072041 0.052 Uiso 1 1 calc R U . . .
H12C H 0.005850 0.250719 -0.118817 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1596(3) 0.0229(3) 0.63178(19) 0.0295(5) Uani 1 1 d . . . . .
C14 C 0.0094(3) -0.0521(3) 0.6502(2) 0.0352(6) Uani 1 1 d . . . . .
H14A H -0.074082 0.011509 0.640877 0.053 Uiso 1 1 calc R U . . .
H14B H 0.030364 -0.069765 0.728341 0.053 Uiso 1 1 calc R U . . .
H14C H -0.029197 -0.148552 0.593653 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2444(3) 0.6936(3) 0.7863(2) 0.0378(6) Uani 1 1 d . . . . .
C16 C 0.2290(4) 0.5621(3) 0.6942(3) 0.0494(7) Uani 1 1 d . . . . .
H16A H 0.226209 0.593232 0.621438 0.074 Uiso 1 1 calc R U . . .
H16B H 0.127877 0.492611 0.686474 0.074 Uiso 1 1 calc R U . . .
H16C H 0.322652 0.511712 0.712539 0.074 Uiso 1 1 calc R U . . .
N1 N 0.2746(3) 0.0799(2) 0.61470(17) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.2557(4) 0.7967(3) 0.8581(2) 0.0521(7) Uani 1 1 d . . . . .
O1 O 0.4150(2) 0.33858(17) 0.53948(13) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.43160(19) 0.05405(16) 0.40884(12) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.4158(2) -0.21324(17) 0.23818(13) 0.0276(3) Uani 1 1 d . . . . .
Fe1 Fe 0.51395(4) 0.16103(4) 0.58492(3) 0.02308(11) Uani 1 1 d . . . . .
Br1 Br 0.80745(3) 0.28365(3) 0.58613(2) 0.03222(10) Uani 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
C1 O2 1.302(3) . ?
C1 C2 1.422(3) . ?
C1 C6 1.431(3) . ?
C2 C3 1.413(3) . ?
C2 C7 1.439(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.98(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.537(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.93(3) . ?
C6 C8 1.445(3) . ?
C7 O1 1.243(3) . ?
C7 H7 0.96(3) . ?
C8 O3 1.234(3) . ?
C8 H8 0.99(3) . ?
C9 C10 1.523(3) . ?
C9 C12 1.536(3) . ?
C9 C11 1.538(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.130(3) . ?
C13 C14 1.456(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.137(4) . ?
C15 C16 1.453(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 Fe1 2.210(2) . ?
O1 Fe1 2.0488(16) . ?
O2 Fe1 2.1020(15) . ?
O2 Fe1 2.1035(15) 2_656 ?
O3 Fe1 2.0502(15) 2_656 ?
Fe1 Br1 2.6034(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
O2 C1 C2 121.99(19) . . ?
O2 C1 C6 121.99(19) . . ?
C2 C1 C6 116.00(19) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 115.0(2) . . ?
C1 C2 C7 123.9(2) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.1(2) . . ?
C3 C4 C9 123.6(2) . . ?
C5 C4 C9 120.2(2) . . ?
C4 C5 C6 123.6(2) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C8 114.97(19) . . ?
C1 C6 C8 124.7(2) . . ?
O1 C7 C2 127.6(2) . . ?
O1 C7 H7 116.2 . . ?
C2 C7 H7 116.2 . . ?
O3 C8 C6 127.9(2) . . ?
O3 C8 H8 116.1 . . ?
C6 C8 H8 116.1 . . ?
C10 C9 C12 109.6(2) . . ?
C10 C9 C4 111.61(19) . . ?
C12 C9 C4 108.70(19) . . ?
C10 C9 C11 108.4(2) . . ?
C12 C9 C11 109.1(2) . . ?
C4 C9 C11 109.39(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 178.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 179.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 N1 Fe1 171.5(2) . . ?
C7 O1 Fe1 128.99(15) . . ?
C1 O2 Fe1 129.84(13) . . ?
C1 O2 Fe1 129.71(13) . 2_656 ?
Fe1 O2 Fe1 99.86(6) . 2_656 ?
C8 O3 Fe1 128.48(14) . 2_656 ?
O1 Fe1 O3 105.97(6) . 2_656 ?
O1 Fe1 O2 85.85(6) . . ?
O3 Fe1 O2 166.12(6) 2_656 . ?
O1 Fe1 O2 164.53(6) . 2_656 ?
O3 Fe1 O2 87.20(6) 2_656 2_656 ?
O2 Fe1 O2 80.14(6) . 2_656 ?
O1 Fe1 N1 86.57(7) . . ?
O3 Fe1 N1 82.78(7) 2_656 . ?
O2 Fe1 N1 90.87(7) . . ?
O2 Fe1 N1 87.11(7) 2_656 . ?
O1 Fe1 Br1 92.75(5) . . ?
O3 Fe1 Br1 87.98(5) 2_656 . ?
O2 Fe1 Br1 98.88(5) . . ?
O2 Fe1 Br1 95.85(5) 2_656 . ?
N1 Fe1 Br1 170.16(5) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_FeROP2
_database_code_depnum_ccdc_archive 'CCDC 2054029'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H52 Br Fe N4 O2), C2 H3 N, Br6 Fe2 O'
_chemical_formula_sum            'C106 H107 Br8 Fe4 N9 O5'
_chemical_formula_weight         2449.68
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6454(5)
_cell_length_b                   13.9070(7)
_cell_length_c                   15.6432(8)
_cell_angle_alpha                67.263(5)
_cell_angle_beta                 88.642(4)
_cell_angle_gamma                81.638(4)
_cell_volume                     2707.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.114
_cell_measurement_theta_min      27.504
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5920
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12337
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC10 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8627
_reflns_number_total             12337
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.050
_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)+(0.0697P)²+8.1221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          
;Refined as a 2-component twin identified within Olex2. The second 
component is related to the first by 180 degree rotation 
about the 2 1 1 direction.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.840(5)
 0.160(5)
2. 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
3. Restrained distances
 Fe2-Br2A \\sim Fe2-Br2B \\sim Fe2-Br4A \\sim Fe2-Br4B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Br2A) = Uanis(Br2B)
Uanis(Br4A) = Uanis(Br4B)
5. Others
 Sof(Br2B)=Sof(Br4B)=1-FVAR(1)
 Sof(Br2A)=Sof(Br4A)=FVAR(1)
 Fixed Sof: N5(0.5) C61(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C44(H44A,H44B), C45(H45A,H45B)
6.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
6.c 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), N4(H4)
6.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.6441(3) 0.1094(3) 0.4680(3) 0.0175(9) Uani 1 1 d . . . . .
C2 C 0.7456(4) 0.1131(4) 0.4484(3) 0.0207(10) Uani 1 1 d . . . . .
C3 C 0.8184(4) 0.0544(4) 0.5183(3) 0.0240(10) Uani 1 1 d . . . . .
H3 H 0.885982 0.057263 0.502927 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7973(4) -0.0084(4) 0.6094(3) 0.0237(10) Uani 1 1 d . . . . .
C5 C 0.6972(4) -0.0085(4) 0.6288(3) 0.0216(10) Uani 1 1 d . . . . .
H5 H 0.679671 -0.048152 0.690223 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6210(4) 0.0473(4) 0.5619(3) 0.0190(10) Uani 1 1 d . . . . .
C7 C 0.8794(4) -0.0721(4) 0.6828(4) 0.0312(12) Uani 1 1 d . . . . .
C8 C 0.9657(5) -0.0129(6) 0.6752(5) 0.0521(18) Uani 1 1 d . . . . .
H8A H 0.988324 0.011372 0.611454 0.078 Uiso 1 1 calc R U . . .
H8B H 0.944767 0.048060 0.691704 0.078 Uiso 1 1 calc R U . . .
H8C H 1.019942 -0.059568 0.717616 0.078 Uiso 1 1 calc R U . . .
C9 C 0.9214(6) -0.1705(5) 0.6611(6) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.945935 -0.147371 0.598042 0.091 Uiso 1 1 calc R U . . .
H9B H 0.975803 -0.212725 0.705487 0.091 Uiso 1 1 calc R U . . .
H9C H 0.868694 -0.213232 0.666285 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8426(6) -0.1105(9) 0.7798(5) 0.093(4) Uani 1 1 d . . . . .
H10A H 0.786666 -0.148591 0.782898 0.139 Uiso 1 1 calc R U . . .
H10B H 0.896066 -0.157812 0.822794 0.139 Uiso 1 1 calc R U . . .
H10C H 0.820891 -0.050184 0.796883 0.139 Uiso 1 1 calc R U . . .
C11 C 0.5218(3) 0.0501(4) 0.5916(3) 0.0185(9) Uani 1 1 d . . . . .
H11 H 0.510670 0.009682 0.654750 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3461(4) 0.1246(4) 0.5639(3) 0.0214(10) Uani 1 1 d . . . . .
C13 C 0.3131(4) 0.0584(4) 0.6488(4) 0.0230(10) Uani 1 1 d . . . . .
H13 H 0.356061 -0.001502 0.688975 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2168(4) 0.0814(4) 0.6736(4) 0.0274(11) Uani 1 1 d . . . . .
H14 H 0.193207 0.036389 0.730474 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1555(4) 0.1694(4) 0.6159(4) 0.0296(12) Uani 1 1 d . . . . .
H15 H 0.090204 0.186004 0.633796 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1889(4) 0.2339(4) 0.5317(4) 0.0269(11) Uani 1 1 d . . . . .
H16 H 0.145294 0.293389 0.491927 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2847(4) 0.2135(4) 0.5042(3) 0.0212(10) Uani 1 1 d . . . . .
C18 C 0.3185(4) 0.2918(4) 0.4145(3) 0.0231(10) Uani 1 1 d . . . . .
H18A H 0.261798 0.321489 0.369006 0.028 Uiso 1 1 calc R U . . .
H18B H 0.370496 0.254513 0.388530 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3598(4) 0.3832(4) 0.4281(4) 0.0249(11) Uani 1 1 d . . . . .
H19A H 0.369254 0.437506 0.366314 0.030 Uiso 1 1 calc R U . . .
H19B H 0.309483 0.415920 0.459316 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4566(4) 0.3521(4) 0.4839(3) 0.0203(10) Uani 1 1 d . . . . .
C21 C 0.4574(4) 0.3121(4) 0.5812(3) 0.0236(10) Uani 1 1 d . . . . .
H21 H 0.396395 0.305129 0.611955 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5456(4) 0.2825(4) 0.6332(4) 0.0261(11) Uani 1 1 d . . . . .
H22 H 0.544585 0.253556 0.699032 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6354(4) 0.2951(4) 0.5897(4) 0.0279(11) Uani 1 1 d . . . . .
H23 H 0.695385 0.276949 0.625673 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6375(4) 0.3344(4) 0.4932(3) 0.0225(10) Uani 1 1 d . . . . .
H24 H 0.698780 0.342279 0.462987 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5484(4) 0.3620(4) 0.4413(3) 0.0190(9) Uani 1 1 d . . . . .
C26 C 0.5678(3) 0.4975(4) 0.3003(3) 0.0217(10) Uani 1 1 d . . . . .
H26 H 0.563925 0.537665 0.337805 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5886(3) 0.5055(3) 0.1370(3) 0.0173(9) Uani 1 1 d . . . . .
C28 C 0.6178(3) 0.5670(4) 0.0451(3) 0.0195(10) Uani 1 1 d . . . . .
C29 C 0.6399(4) 0.6697(4) 0.0228(3) 0.0219(10) Uani 1 1 d . . . . .
H29 H 0.659067 0.708268 -0.038308 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6345(4) 0.7164(4) 0.0873(3) 0.0228(10) Uani 1 1 d . . . . .
C31 C 0.6078(4) 0.6547(4) 0.1766(3) 0.0233(10) Uani 1 1 d . . . . .
H31 H 0.603890 0.684690 0.222062 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5864(3) 0.5518(4) 0.2035(3) 0.0199(10) Uani 1 1 d . . . . .
C33 C 0.6627(5) 0.8264(4) 0.0613(4) 0.0340(13) Uani 1 1 d . . . . .
C34 C 0.6445(7) 0.8670(5) 0.1396(4) 0.0529(19) Uani 1 1 d . . . . .
H34A H 0.681914 0.817308 0.195870 0.079 Uiso 1 1 calc R U . . .
H34B H 0.666449 0.936117 0.120978 0.079 Uiso 1 1 calc R U . . .
H34C H 0.573662 0.873537 0.152044 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7747(6) 0.8206(6) 0.0404(6) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.813375 0.770946 0.095898 0.086 Uiso 1 1 calc R U . . .
H35B H 0.787151 0.796583 -0.010568 0.086 Uiso 1 1 calc R U . . .
H35C H 0.794325 0.890612 0.022854 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6044(6) 0.9041(4) -0.0260(4) 0.0497(18) Uani 1 1 d . . . . .
H36A H 0.623036 0.974257 -0.041980 0.075 Uiso 1 1 calc R U . . .
H36B H 0.619439 0.881018 -0.077252 0.075 Uiso 1 1 calc R U . . .
H36C H 0.533304 0.906807 -0.014720 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6351(4) 0.5237(4) -0.0239(3) 0.0212(10) Uani 1 1 d . . . . .
H37 H 0.655202 0.567353 -0.083086 0.025 Uiso 1 1 calc R U . . .
C38 C 0.6539(4) 0.3711(4) -0.0678(3) 0.0218(10) Uani 1 1 d . . . . .
C39 C 0.6729(4) 0.4244(4) -0.1609(4) 0.0287(12) Uani 1 1 d . . . . .
H39 H 0.662661 0.499253 -0.187629 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7067(4) 0.3677(4) -0.2142(4) 0.0317(12) Uani 1 1 d . . . . .
H40 H 0.720788 0.403431 -0.277521 0.038 Uiso 1 1 calc R U . . .
C41 C 0.7199(5) 0.2575(4) -0.1744(4) 0.0350(13) Uani 1 1 d . . . . .
H41 H 0.742419 0.218148 -0.210817 0.042 Uiso 1 1 calc R U . . .
C42 C 0.7005(5) 0.2065(4) -0.0832(4) 0.0349(13) Uani 1 1 d . . . . .
H42 H 0.710007 0.131655 -0.057238 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6673(4) 0.2606(4) -0.0270(4) 0.0283(11) Uani 1 1 d . . . . .
C44 C 0.6544(5) 0.1995(4) 0.0747(4) 0.0362(14) Uani 1 1 d . . . . .
H44A H 0.629085 0.133411 0.082806 0.043 Uiso 1 1 calc R U . . .
H44B H 0.604382 0.241542 0.098164 0.043 Uiso 1 1 calc R U . . .
C45 C 0.7525(5) 0.1721(4) 0.1329(4) 0.0410(16) Uani 1 1 d . . . . .
H45A H 0.740425 0.126270 0.197549 0.049 Uiso 1 1 calc R U . . .
H45B H 0.802077 0.130743 0.108435 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7963(4) 0.2648(4) 0.1344(4) 0.0317(12) Uani 1 1 d . . . . .
C47 C 0.8537(4) 0.3210(6) 0.0615(4) 0.0452(16) Uani 1 1 d . . . . .
H47 H 0.866413 0.297972 0.011959 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8916(5) 0.4069(7) 0.0591(4) 0.056(2) Uani 1 1 d . . . . .
H48 H 0.929063 0.443577 0.007947 0.067 Uiso 1 1 calc R U . . .
C49 C 0.8756(5) 0.4412(6) 0.1310(4) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.901542 0.501710 0.129209 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8211(4) 0.3864(5) 0.2064(4) 0.0385(14) Uani 1 1 d . . . . .
H50 H 0.810645 0.408951 0.256425 0.046 Uiso 1 1 calc R U . . .
C51 C 0.7824(4) 0.2992(4) 0.2080(3) 0.0261(11) Uani 1 1 d . . . . .
C52 C 0.7803(4) 0.1772(4) 0.3586(4) 0.0239(11) Uani 1 1 d . . . . .
H52 H 0.849977 0.169671 0.351428 0.029 Uiso 1 1 calc R U . . .
N1 N 0.7269(3) 0.2428(3) 0.2877(3) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.4455(3) 0.1046(3) 0.5379(3) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.456410 0.132627 0.478250 0.022 Uiso 1 1 calc R U . . .
N3 N 0.5558(3) 0.3995(3) 0.3413(3) 0.0189(8) Uani 1 1 d . . . . .
N4 N 0.6246(3) 0.4267(3) -0.0094(3) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.596196 0.391815 0.042237 0.026 Uiso 1 1 calc R U . . .
N5 N 0.9400(10) -0.0336(11) 0.1231(9) 0.064(3) Uiso 0.5 1 d . . P . .
O1 O 0.5726(2) 0.1588(2) 0.4057(2) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.5677(2) 0.4105(2) 0.1558(2) 0.0198(7) Uani 1 1 d . . . . .
O3 O 1.000000 0.500000 0.500000 0.067(2) Uani 1 2 d S . P . .
Fe1 Fe 0.56996(5) 0.28504(5) 0.28135(5) 0.01738(15) Uani 1 1 d . . . . .
Fe2 Fe 0.95091(6) 0.46752(7) 0.41406(7) 0.0430(2) Uani 1 1 d D . . . .
Br1 Br 0.43722(4) 0.21946(4) 0.22093(3) 0.02598(13) Uani 1 1 d . . . . .
Br2A Br 0.90991(10) 0.29427(8) 0.49297(17) 0.0495(5) Uani 0.809(5) 1 d D . P .
.
Br3 Br 0.80358(5) 0.58171(5) 0.34363(5) 0.04322(17) Uani 1 1 d . . . . .
Br4A Br 1.06704(15) 0.4771(2) 0.29484(17) 0.0546(4) Uani 0.809(5) 1 d D . P . .
C61 C 0.9738(11) -0.1200(11) 0.1560(10) 0.049(3) Uiso 0.5 1 d . . P . .
C62 C 1.0078(12) -0.2331(12) 0.2064(11) 0.062(4) Uiso 0.5 1 d . . P . .
H62A H 1.042338 -0.244209 0.264391 0.092 Uiso 0.5 1 calc R U P . .
H62B H 1.053190 -0.259238 0.168045 0.092 Uiso 0.5 1 calc R U P . .
H62C H 0.950645 -0.271200 0.220249 0.092 Uiso 0.5 1 calc R U P . .
Br2B Br 0.9269(4) 0.2907(4) 0.4536(6) 0.0495(5) Uani 0.191(5) 1 d D . P . .
Br4B Br 1.0780(7) 0.4890(10) 0.3102(8) 0.0546(4) Uani 0.191(5) 1 d 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
C1 C2 1.415(7) . ?
C1 C6 1.442(7) . ?
C1 O1 1.307(6) . ?
C2 C3 1.405(7) . ?
C2 C52 1.455(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(7) . ?
C4 C5 1.392(7) . ?
C4 C7 1.531(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C6 C11 1.422(7) . ?
C7 C8 1.509(8) . ?
C7 C9 1.562(9) . ?
C7 C10 1.501(9) . ?
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 N2 1.298(6) . ?
C12 C13 1.400(7) . ?
C12 C17 1.396(7) . ?
C12 N2 1.426(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(7) . ?
C17 C18 1.517(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.550(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(7) . ?
C20 C21 1.403(7) . ?
C20 C25 1.404(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C25 N3 1.452(6) . ?
C26 H26 0.9500 . ?
C26 C32 1.443(7) . ?
C26 N3 1.295(6) . ?
C27 C28 1.441(6) . ?
C27 C32 1.417(7) . ?
C27 O2 1.310(5) . ?
C28 C29 1.410(7) . ?
C28 C37 1.425(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 C31 1.401(7) . ?
C30 C33 1.529(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(7) . ?
C33 C34 1.537(8) . ?
C33 C35 1.552(9) . ?
C33 C36 1.524(8) . ?
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 1.309(6) . ?
C38 C39 1.393(7) . ?
C38 C43 1.403(7) . ?
C38 N4 1.426(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(7) . ?
C43 C44 1.507(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.551(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(9) . ?
C46 C47 1.404(8) . ?
C46 C51 1.406(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.357(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(8) . ?
C51 N1 1.454(6) . ?
C52 H52 0.9500 . ?
C52 N1 1.287(6) . ?
N1 Fe1 2.131(4) . ?
N2 H2 0.8800 . ?
N3 Fe1 2.124(4) . ?
N4 H4 0.8800 . ?
N5 C61 1.137(18) . ?
O1 Fe1 2.052(3) . ?
O2 Fe1 2.059(3) . ?
O3 Fe2 1.7494(9) . ?
O3 Fe2 1.7493(9) 2_766 ?
Fe1 Br1 2.4967(8) . ?
Fe2 Br2A 2.3880(14) . ?
Fe2 Br3 2.3666(10) . ?
Fe2 Br4A 2.395(2) . ?
Fe2 Br2B 2.364(5) . ?
Fe2 Br4B 2.319(11) . ?
Br2A Br2B 0.670(8) . ?
C61 C62 1.47(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
C2 C1 C6 116.9(4) . . ?
O1 C1 C2 123.2(4) . . ?
O1 C1 C6 119.9(4) . . ?
C1 C2 C52 123.4(4) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 C52 116.8(4) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 123.9(5) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C7 121.9(5) . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 C7 122.3(4) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.1(5) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C11 118.0(4) . . ?
C11 C6 C1 121.2(4) . . ?
C4 C7 C9 106.6(5) . . ?
C8 C7 C4 112.1(5) . . ?
C8 C7 C9 105.6(6) . . ?
C10 C7 C4 113.0(5) . . ?
C10 C7 C8 111.0(6) . . ?
C10 C7 C9 107.9(7) . . ?
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 118.0 . . ?
N2 C11 C6 124.0(4) . . ?
N2 C11 H11 118.0 . . ?
C13 C12 N2 120.4(4) . . ?
C17 C12 C13 121.5(5) . . ?
C17 C12 N2 118.1(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 123.8(4) . . ?
C16 C17 C12 117.5(5) . . ?
C16 C17 C18 118.6(4) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.5(4) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.2(4) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 C25 117.5(4) . . ?
C25 C20 C19 121.9(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 N3 121.8(4) . . ?
C24 C25 C20 121.7(4) . . ?
C24 C25 N3 116.5(4) . . ?
C32 C26 H26 116.7 . . ?
N3 C26 H26 116.7 . . ?
N3 C26 C32 126.7(4) . . ?
C32 C27 C28 117.0(4) . . ?
O2 C27 C28 119.6(4) . . ?
O2 C27 C32 123.4(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 C37 117.0(4) . . ?
C37 C28 C27 121.9(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(5) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 116.2(4) . . ?
C29 C30 C33 120.5(4) . . ?
C31 C30 C33 123.2(4) . . ?
C30 C31 H31 117.8 . . ?
C32 C31 C30 124.4(5) . . ?
C32 C31 H31 117.8 . . ?
C27 C32 C26 123.9(4) . . ?
C31 C32 C26 116.5(4) . . ?
C31 C32 C27 119.5(4) . . ?
C30 C33 C34 112.4(5) . . ?
C30 C33 C35 108.0(5) . . ?
C34 C33 C35 108.5(6) . . ?
C36 C33 C30 110.2(5) . . ?
C36 C33 C34 109.2(5) . . ?
C36 C33 C35 108.4(5) . . ?
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 . . ?
C28 C37 H37 118.5 . . ?
N4 C37 C28 122.9(4) . . ?
N4 C37 H37 118.5 . . ?
C39 C38 C43 121.3(5) . . ?
C39 C38 N4 121.2(4) . . ?
C43 C38 N4 117.5(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C44 123.1(5) . . ?
C42 C43 C38 117.3(5) . . ?
C42 C43 C44 119.4(5) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C45 112.5(5) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C44 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 C44 115.7(5) . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C47 C46 C45 120.9(6) . . ?
C47 C46 C51 116.9(6) . . ?
C51 C46 C45 122.3(5) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.5(7) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(6) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(7) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(6) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 N1 120.2(5) . . ?
C50 C51 C46 121.1(5) . . ?
C50 C51 N1 118.8(5) . . ?
C2 C52 H52 116.5 . . ?
N1 C52 C2 127.1(4) . . ?
N1 C52 H52 116.5 . . ?
C51 N1 Fe1 118.3(3) . . ?
C52 N1 C51 114.9(4) . . ?
C52 N1 Fe1 126.5(3) . . ?
C11 N2 C12 127.8(4) . . ?
C11 N2 H2 116.1 . . ?
C12 N2 H2 116.1 . . ?
C25 N3 Fe1 117.2(3) . . ?
C26 N3 C25 115.3(4) . . ?
C26 N3 Fe1 126.6(3) . . ?
C37 N4 C38 127.3(4) . . ?
C37 N4 H4 116.3 . . ?
C38 N4 H4 116.3 . . ?
C1 O1 Fe1 130.8(3) . . ?
C27 O2 Fe1 129.8(3) . . ?
Fe2 O3 Fe2 180.00(7) 2_766 . ?
N1 Fe1 Br1 130.28(11) . . ?
N3 Fe1 N1 100.78(15) . . ?
N3 Fe1 Br1 128.93(11) . . ?
O1 Fe1 N1 85.53(14) . . ?
O1 Fe1 N3 94.83(14) . . ?
O1 Fe1 O2 179.35(14) . . ?
O1 Fe1 Br1 89.71(9) . . ?
O2 Fe1 N1 94.24(14) . . ?
O2 Fe1 N3 85.80(14) . . ?
O2 Fe1 Br1 89.97(9) . . ?
O3 Fe2 Br2A 105.40(7) . . ?
O3 Fe2 Br3 111.78(5) . . ?
O3 Fe2 Br4A 111.04(6) . . ?
O3 Fe2 Br2B 117.8(2) . . ?
O3 Fe2 Br4B 102.0(2) . . ?
Br2A Fe2 Br4A 112.66(8) . . ?
Br3 Fe2 Br2A 108.00(4) . . ?
Br3 Fe2 Br4A 107.95(7) . . ?
Br2B Fe2 Br2A 16.19(19) . . ?
Br2B Fe2 Br3 109.62(13) . . ?
Br2B Fe2 Br4A 97.4(2) . . ?
Br4B Fe2 Br2A 118.0(3) . . ?
Br4B Fe2 Br3 111.4(3) . . ?
Br4B Fe2 Br4A 9.2(2) . . ?
Br4B Fe2 Br2B 103.6(3) . . ?
Br2B Br2A Fe2 79.9(5) . . ?
N5 C61 C62 173.1(17) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Br2A Br2B Fe2 83.9(5) . . ?

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(8) . . . . ?
C1 C2 C52 N1 4.7(8) . . . . ?
C1 C6 C11 N2 2.2(7) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C1 C6 C11 171.2(4) . . . . ?
C2 C1 O1 Fe1 -20.9(6) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 C7 179.3(5) . . . . ?
C2 C52 N1 C51 177.6(5) . . . . ?
C2 C52 N1 Fe1 3.4(7) . . . . ?
C3 C2 C52 N1 -174.1(5) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C3 C4 C7 C8 38.7(8) . . . . ?
C3 C4 C7 C9 -76.4(6) . . . . ?
C3 C4 C7 C10 165.2(7) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C11 -173.7(4) . . . . ?
C5 C4 C7 C8 -140.9(6) . . . . ?
C5 C4 C7 C9 103.9(6) . . . . ?
C5 C4 C7 C10 -14.5(9) . . . . ?
C5 C6 C11 N2 175.2(4) . . . . ?
C6 C1 C2 C3 2.5(7) . . . . ?
C6 C1 C2 C52 -176.4(4) . . . . ?
C6 C1 O1 Fe1 159.3(3) . . . . ?
C6 C11 N2 C12 -170.0(4) . . . . ?
C7 C4 C5 C6 -178.4(5) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C12 C17 C18 C19 -90.4(6) . . . . ?
C13 C12 C17 C16 -0.5(7) . . . . ?
C13 C12 C17 C18 175.9(5) . . . . ?
C13 C12 N2 C11 -21.2(7) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C15 C16 C17 C12 0.9(7) . . . . ?
C15 C16 C17 C18 -175.6(5) . . . . ?
C16 C17 C18 C19 85.8(5) . . . . ?
C17 C12 C13 C14 0.6(7) . . . . ?
C17 C12 N2 C11 156.4(5) . . . . ?
C17 C18 C19 C20 68.1(6) . . . . ?
C18 C19 C20 C21 -84.3(6) . . . . ?
C18 C19 C20 C25 95.9(5) . . . . ?
C19 C20 C21 C22 179.6(4) . . . . ?
C19 C20 C25 C24 179.1(4) . . . . ?
C19 C20 C25 N3 -2.0(7) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C20 C25 N3 C26 100.5(5) . . . . ?
C20 C25 N3 Fe1 -89.3(5) . . . . ?
C21 C20 C25 C24 -0.7(7) . . . . ?
C21 C20 C25 N3 178.2(4) . . . . ?
C21 C22 C23 C24 -2.1(8) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C23 C24 C25 N3 -178.3(4) . . . . ?
C24 C25 N3 C26 -80.6(5) . . . . ?
C24 C25 N3 Fe1 89.6(4) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C27 C28 C37 N4 1.0(7) . . . . ?
C28 C27 C32 C26 -174.1(4) . . . . ?
C28 C27 C32 C31 2.8(7) . . . . ?
C28 C27 O2 Fe1 157.0(3) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C28 C29 C30 C33 177.8(5) . . . . ?
C28 C37 N4 C38 -169.8(5) . . . . ?
C29 C28 C37 N4 174.8(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C29 C30 C33 C34 175.8(5) . . . . ?
C29 C30 C33 C35 -64.4(7) . . . . ?
C29 C30 C33 C36 53.8(7) . . . . ?
C30 C31 C32 C26 175.3(5) . . . . ?
C30 C31 C32 C27 -1.8(8) . . . . ?
C31 C30 C33 C34 -7.9(8) . . . . ?
C31 C30 C33 C35 111.9(6) . . . . ?
C31 C30 C33 C36 -129.9(6) . . . . ?
C32 C26 N3 C25 173.9(4) . . . . ?
C32 C26 N3 Fe1 4.7(7) . . . . ?
C32 C27 C28 C29 -1.9(7) . . . . ?
C32 C27 C28 C37 171.7(4) . . . . ?
C32 C27 O2 Fe1 -21.5(6) . . . . ?
C33 C30 C31 C32 -176.7(5) . . . . ?
C37 C28 C29 C30 -174.1(5) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?
C38 C43 C44 C45 -91.2(6) . . . . ?
C39 C38 C43 C42 0.2(8) . . . . ?
C39 C38 C43 C44 175.7(5) . . . . ?
C39 C38 N4 C37 -18.5(8) . . . . ?
C39 C40 C41 C42 -0.7(9) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C41 C42 C43 C38 0.1(9) . . . . ?
C41 C42 C43 C44 -175.6(6) . . . . ?
C42 C43 C44 C45 84.2(6) . . . . ?
C43 C38 C39 C40 -0.8(8) . . . . ?
C43 C38 N4 C37 158.7(5) . . . . ?
C43 C44 C45 C46 63.7(6) . . . . ?
C44 C45 C46 C47 -81.8(7) . . . . ?
C44 C45 C46 C51 98.4(6) . . . . ?
C45 C46 C47 C48 177.8(6) . . . . ?
C45 C46 C51 C50 -178.1(5) . . . . ?
C45 C46 C51 N1 2.0(8) . . . . ?
C46 C47 C48 C49 1.1(10) . . . . ?
C46 C51 N1 C52 98.4(6) . . . . ?
C46 C51 N1 Fe1 -86.9(5) . . . . ?
C47 C46 C51 C50 2.0(8) . . . . ?
C47 C46 C51 N1 -177.8(5) . . . . ?
C47 C48 C49 C50 0.6(10) . . . . ?
C48 C49 C50 C51 -0.8(10) . . . . ?
C49 C50 C51 C46 -0.5(9) . . . . ?
C49 C50 C51 N1 179.4(5) . . . . ?
C50 C51 N1 C52 -81.5(6) . . . . ?
C50 C51 N1 Fe1 93.2(5) . . . . ?
C51 C46 C47 C48 -2.4(9) . . . . ?
C52 C2 C3 C4 177.7(5) . . . . ?
N2 C12 C13 C14 178.1(4) . . . . ?
N2 C12 C17 C16 -178.0(4) . . . . ?
N2 C12 C17 C18 -1.7(7) . . . . ?
N3 C26 C32 C27 3.8(8) . . . . ?
N3 C26 C32 C31 -173.1(5) . . . . ?
N4 C38 C39 C40 176.3(5) . . . . ?
N4 C38 C43 C42 -177.0(5) . . . . ?
N4 C38 C43 C44 -1.5(8) . . . . ?
O1 C1 C2 C3 -177.4(4) . . . . ?
O1 C1 C2 C52 3.8(7) . . . . ?
O1 C1 C6 C5 178.3(4) . . . . ?
O1 C1 C6 C11 -8.9(7) . . . . ?
O2 C27 C28 C29 179.5(4) . . . . ?
O2 C27 C28 C37 -6.9(7) . . . . ?
O2 C27 C32 C26 4.5(7) . . . . ?
O2 C27 C32 C31 -178.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.840(5)
2 0.160(5)


####################################################################### 
# 
# 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_FeROP5
_database_code_depnum_ccdc_archive 'CCDC 2054038'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 Br Cu N4 O2, Br2 Cu, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H58 Br3 Cu2 N6 O2'
_chemical_formula_weight         1213.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H58 N6 O2 Br3 Cu2'
_chemical_oxdiff_usercomment     'Cu tBu macro'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0808(2)
_cell_length_b                   15.0015(4)
_cell_length_c                   18.6604(4)
_cell_angle_alpha                71.443(2)
_cell_angle_beta                 82.738(2)
_cell_angle_gamma                76.600(2)
_cell_volume                     2598.13(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28839
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      70.1660
_cell_measurement_theta_min      4.5320
_cell_oxdiff_angle_alpha         71.443(2)
_cell_oxdiff_angle_beta          82.738(2)
_cell_oxdiff_angle_gamma         76.600(2)
_cell_oxdiff_length_a            10.0808(2)
_cell_oxdiff_length_b            15.0015(4)
_cell_oxdiff_length_c            18.6604(4)
_cell_oxdiff_measurement_reflns_used 28839
_cell_oxdiff_volume              2598.13(11)
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44092
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    0.50    --    5.00  37.00  82.00  356
  2  ω   -179.00  -1.00   0.50    0.50    --  -90.00  37.00  82.00  356
  3  ω    -89.00  89.00   0.50    0.50    --    0.00   0.00-180.00  356
  4  ω    -89.00  89.00   0.50    0.50    --    0.00  37.00  82.00  356
  5  ω   -179.00  -1.00   0.50    0.50    --  -90.00  56.00 -63.82  356
  6  ω   -179.00  -1.00   0.50    0.50    --  -90.00  58.00-161.78  356
  7  ω   -179.00  -1.00   0.50    0.50    --  -90.00  59.00   0.28  356
  8  ω   -179.00  -1.00   0.50    0.50    --  -90.00  59.00   0.28  356
  9  ω   -137.00 -58.00   0.50    0.50    --  -90.00  58.00 124.85  158
 10  ω   -169.00-127.00   0.50    0.50    --  -90.00  59.00-124.59   84
 11  ω   -107.00 -66.00   0.50    0.50    --  -90.00  59.00-124.59   82
 12  ω   -179.00  -2.00   0.50    0.50    --  -90.00  59.00  49.40  354
 13  ω   -179.00  -1.00   0.50    0.50    --  -90.00  59.00 -38.54  356
 14  ω    -58.00 -31.00   0.50    0.50    --  -90.00  58.00-161.78   54
 15  ω   -126.00 -93.00   0.50    0.50    --  -90.00  10.00 -60.00   66
 16  ω    -55.00 -16.00   0.50    0.50    --  -90.00  10.00 -60.00   78
 17  ω   -178.00 -49.00   0.50    0.50    --  -90.00  59.00-154.16  258
 18  ω   -179.00-149.00   0.50    0.50    --  -90.00  58.00  92.60   60
 19  ω   -139.00 -92.00   0.50    0.50    --  -90.00  58.00  92.60   94
 20  ω    -29.00  -2.00   0.50    0.50    --  -90.00  58.00  92.60   54
 21  ω   -135.00-109.00   0.50    0.50    --  -90.00  58.00  22.68   52
 22  ω    -55.00 -29.00   0.50    0.50    --  -90.00  58.00  22.68   52
 23  ω   -178.00-145.00   0.50    0.50    --  -90.00  20.00-180.00   66
 24  ω    -57.00 -30.00   0.50    0.50    --  -90.00  20.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461751000
_diffrn_orient_matrix_UB_12      -0.0655358000
_diffrn_orient_matrix_UB_13      -0.0512878000
_diffrn_orient_matrix_UB_21      0.1502457000
_diffrn_orient_matrix_UB_22      0.0009378000
_diffrn_orient_matrix_UB_23      0.0070840000
_diffrn_orient_matrix_UB_31      0.0074102000
_diffrn_orient_matrix_UB_32      -0.0891436000
_diffrn_orient_matrix_UB_33      0.0702008000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8998
_reflns_number_total             9332
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.448
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9332
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.064
_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)+(0.1141P)²+7.3661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          
;
The initial diffraction images show the presence of several 
sets of spots corresponding to multiple domains. Pictures of the h0l
 zone, for example, clearly show multiple sets of spots with one 
dominant domain. Initially the data were integrated using a single 
domain. 
The justification for choosing this crystal is here: (PH at NCS)
However often with crystals deemed sensitive, the quality used is 
slightly poorer --I have known to have had a reasonable crystal on 
the diffractometer, think have found a better one, swap them around,
 find the second crystal is actually a lot worse.
It is possible to integrate the multiple domains separately. 
In principle there are two major domains. However, use of HKLF5 
refinement with two domains does not lead to an improvement in the
 quality of the fit. 
The chemical 
connectivity is clear and in line with the synthetic procedure.
;

_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. Restrained distances
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C41-C43 \\sim C41A-C43
 with sigma of 0.04
 C42-C43 \\sim C42A-C43
 with sigma of 0.02
 C39-C41 \\sim C39-C41A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
3. Others
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C44(H44A,H44B), C45(H45A,H45B)
4.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), 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), C42A(H42A), C41A(H41A), C40A(H40A)
4.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.5334(3) 0.7083(2) 0.65084(15) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.4392(3) 0.61491(19) 0.86735(15) 0.0230(6) Uani 1 1 d . . . . .
Cu1 Cu 0.48662(6) 0.66141(4) 0.75933(3) 0.02110(17) Uani 1 1 d . . . . .
Br1 Br 0.69282(4) 0.53073(3) 0.77745(2) 0.02806(15) Uani 1 1 d . . . . .
Br2 Br 0.01978(7) 0.97169(5) 0.76553(4) 0.0584(2) Uani 1 1 d . . . . .
Cu2 Cu 0.13007(8) 1.09199(5) 0.73917(4) 0.0393(2) Uani 1 1 d . . . . .
Br4 Br 0.24283(6) 1.21200(4) 0.70911(3) 0.04989(19) Uani 1 1 d . . . . .
N1 N 0.3028(3) 0.6370(2) 0.73413(18) 0.0230(7) Uani 1 1 d . . . . .
N2 N 0.3650(3) 0.4612(2) 0.96200(18) 0.0219(7) Uani 1 1 d . . . . .
H2 H 0.406646 0.487994 0.918784 0.026 Uiso 1 1 calc R U . . .
N3 N 0.4742(4) 0.7972(2) 0.76873(19) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.7368(4) 0.7676(2) 0.55997(19) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.691394 0.759531 0.604289 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4872(4) 0.6929(3) 0.5948(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.5594(4) 0.7123(3) 0.5224(2) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.5115(4) 0.6955(3) 0.4606(2) 0.0266(8) Uani 1 1 d . . . . .
H3 H 0.563051 0.708005 0.413478 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3934(4) 0.6618(3) 0.4658(2) 0.0266(8) Uani 1 1 d . . . . .
C5 C 0.3202(4) 0.6472(3) 0.5361(2) 0.0252(8) Uani 1 1 d . . . . .
H5 H 0.235749 0.627365 0.540806 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3638(4) 0.6602(3) 0.5999(2) 0.0228(8) Uani 1 1 d . . . . .
C7 C 0.3426(5) 0.6397(3) 0.4008(2) 0.0290(9) Uani 1 1 d . . . . .
C8 C 0.4519(6) 0.6392(4) 0.3363(3) 0.0433(12) Uani 1 1 d . . . . .
H8A H 0.416235 0.624869 0.295621 0.065 Uiso 1 1 calc R U . . .
H8B H 0.476731 0.702383 0.316758 0.065 Uiso 1 1 calc R U . . .
H8C H 0.532803 0.590130 0.355077 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2139(6) 0.7149(4) 0.3718(3) 0.0384(11) Uani 1 1 d . . . . .
H9A H 0.144334 0.714655 0.413582 0.058 Uiso 1 1 calc R U . . .
H9B H 0.236720 0.778617 0.351607 0.058 Uiso 1 1 calc R U . . .
H9C H 0.178378 0.699300 0.331686 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3085(5) 0.5395(3) 0.4289(3) 0.0340(10) Uani 1 1 d . . . . .
H10A H 0.238328 0.536836 0.470587 0.051 Uiso 1 1 calc R U . . .
H10B H 0.274352 0.525964 0.387370 0.051 Uiso 1 1 calc R U . . .
H10C H 0.390924 0.491457 0.446804 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2751(4) 0.6403(3) 0.6679(2) 0.0233(8) Uani 1 1 d . . . . .
H11 H 0.188405 0.628761 0.663058 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1973(4) 0.6166(3) 0.7928(2) 0.0247(8) Uani 1 1 d . . . . .
C13 C 0.1295(4) 0.6908(3) 0.8219(2) 0.0270(8) Uani 1 1 d . . . . .
H13 H 0.152200 0.752456 0.802191 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0285(4) 0.6747(4) 0.8800(2) 0.0328(10) Uani 1 1 d . . . . .
H14 H -0.017964 0.725217 0.899899 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0037(4) 0.5851(4) 0.9083(2) 0.0339(10) Uani 1 1 d . . . . .
H15 H -0.071848 0.573713 0.948355 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0628(5) 0.5116(4) 0.8788(2) 0.0322(9) Uani 1 1 d . . . . .
H16 H 0.037642 0.450730 0.898428 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1661(4) 0.5243(3) 0.8208(2) 0.0281(9) Uani 1 1 d . . . . .
C18 C 0.2429(5) 0.4418(3) 0.7931(2) 0.0303(9) Uani 1 1 d . . . . .
H18A H 0.262322 0.465830 0.737708 0.036 Uiso 1 1 calc R U . . .
H18B H 0.184258 0.394186 0.802373 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3789(5) 0.3912(3) 0.8315(2) 0.0289(9) Uani 1 1 d . . . . .
H19A H 0.434270 0.349552 0.802142 0.035 Uiso 1 1 calc R U . . .
H19B H 0.430491 0.440388 0.830204 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3595(4) 0.3312(3) 0.9123(2) 0.0255(8) Uani 1 1 d . . . . .
C21 C 0.3436(5) 0.2371(3) 0.9257(3) 0.0301(9) Uani 1 1 d . . . . .
H21 H 0.347005 0.213231 0.883949 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3233(5) 0.1781(3) 0.9978(3) 0.0324(9) Uani 1 1 d . . . . .
H22 H 0.313954 0.114114 1.005543 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3165(5) 0.2127(3) 1.0597(2) 0.0295(9) Uani 1 1 d . . . . .
H23 H 0.301254 0.172381 1.109487 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3319(4) 0.3056(3) 1.0486(2) 0.0257(8) Uani 1 1 d . . . . .
H24 H 0.328085 0.329003 1.090632 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3529(4) 0.3647(3) 0.9752(2) 0.0244(8) Uani 1 1 d . . . . .
C26 C 0.3210(4) 0.5149(3) 1.0072(2) 0.0227(8) Uani 1 1 d . . . . .
H26 H 0.286370 0.485612 1.056847 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3769(4) 0.6636(3) 0.9130(2) 0.0212(8) Uani 1 1 d . . . . .
C28 C 0.3587(4) 0.7646(3) 0.8953(2) 0.0235(8) Uani 1 1 d . . . . .
C29 C 0.2915(4) 0.8113(3) 0.9480(2) 0.0260(8) Uani 1 1 d . . . . .
H29 H 0.279788 0.879192 0.934361 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2412(4) 0.7633(3) 1.0193(2) 0.0253(8) Uani 1 1 d . . . . .
C31 C 0.2578(4) 0.6648(3) 1.0369(2) 0.0239(8) Uani 1 1 d . . . . .
H31 H 0.224393 0.630053 1.085137 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3225(4) 0.6140(3) 0.9857(2) 0.0230(8) Uani 1 1 d . . . . .
C33 C 0.1647(5) 0.8167(3) 1.0751(2) 0.0296(9) Uani 1 1 d . . . . .
C34 C 0.1845(8) 0.9199(4) 1.0519(4) 0.0597(17) Uani 1 1 d . . . . .
H34A H 0.281916 0.920091 1.050608 0.090 Uiso 1 1 calc R U . . .
H34B H 0.149983 0.954320 1.001597 0.090 Uiso 1 1 calc R U . . .
H34C H 0.134341 0.951599 1.088645 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2193(9) 0.7668(5) 1.1536(3) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.316991 0.766725 1.151330 0.109 Uiso 1 1 calc R U . . .
H35B H 0.170312 0.801185 1.188964 0.109 Uiso 1 1 calc R U . . .
H35C H 0.205682 0.700496 1.171085 0.109 Uiso 1 1 calc R U . . .
C36 C 0.0143(7) 0.8180(7) 1.0768(5) 0.077(2) Uani 1 1 d . . . . .
H36A H 0.000042 0.751922 1.091607 0.116 Uiso 1 1 calc R U . . .
H36B H -0.035260 0.850066 1.113391 0.116 Uiso 1 1 calc R U . . .
H36C H -0.019618 0.852787 1.026343 0.116 Uiso 1 1 calc R U . . .
C37 C 0.4083(4) 0.8250(3) 0.8244(2) 0.0248(8) Uani 1 1 d . . . . .
H37 H 0.390443 0.891954 0.818235 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5104(5) 0.8732(3) 0.7045(2) 0.0294(9) Uani 1 1 d . . . . .
C39 C 0.4049(6) 0.9340(4) 0.6595(3) 0.0427(12) Uani 1 1 d D . . . .
H39 H 0.314333 0.923346 0.665572 0.051 Uiso 1 1 calc R U . A 1
C40 C 0.4480(15) 1.0140(8) 0.6031(8) 0.033(3) Uiso 0.49(4) 1 d D . P B 1
H40 H 0.379788 1.061782 0.573809 0.040 Uiso 0.49(4) 1 calc R U P B 1
C41 C 0.5832(16) 1.0271(7) 0.5881(8) 0.035(4) Uiso 0.49(4) 1 d D . P B 1
H41 H 0.603992 1.080714 0.548200 0.042 Uiso 0.49(4) 1 calc R U P B 1
C42 C 0.6875(18) 0.9616(7) 0.6314(7) 0.030(3) Uiso 0.49(4) 1 d D . P B 1
H42 H 0.780016 0.968522 0.622785 0.036 Uiso 0.49(4) 1 calc R U P B 1
C43 C 0.6454(5) 0.8852(3) 0.6883(2) 0.0317(10) Uani 1 1 d D . . . .
C44 C 0.7625(5) 0.8194(4) 0.7341(2) 0.0359(10) Uani 1 1 d . . . . .
H44A H 0.724785 0.782186 0.783142 0.043 Uiso 1 1 calc R U . . .
H44B H 0.818649 0.859212 0.744904 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8556(5) 0.7488(3) 0.6960(2) 0.0318(9) Uani 1 1 d . . . . .
H45A H 0.930920 0.710997 0.729375 0.038 Uiso 1 1 calc R U . . .
H45B H 0.802373 0.703452 0.691190 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9162(4) 0.7953(3) 0.6192(2) 0.0295(9) Uani 1 1 d . . . . .
C47 C 1.0320(5) 0.8339(3) 0.6110(3) 0.0344(10) Uani 1 1 d . . . . .
H47 H 1.072676 0.830948 0.655140 0.041 Uiso 1 1 calc R U . . .
C48 C 1.0900(5) 0.8764(3) 0.5407(3) 0.0361(10) Uani 1 1 d . . . . .
H48 H 1.169313 0.901971 0.537072 0.043 Uiso 1 1 calc R U . . .
C49 C 1.0318(5) 0.8816(3) 0.4758(3) 0.0347(10) Uani 1 1 d . . . . .
H49 H 1.071518 0.910474 0.427425 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9158(5) 0.8448(3) 0.4813(3) 0.0297(9) Uani 1 1 d . . . . .
H50 H 0.875530 0.848376 0.436909 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8586(4) 0.8026(3) 0.5525(2) 0.0275(9) Uani 1 1 d . . . . .
C52 C 0.6841(4) 0.7460(3) 0.5087(2) 0.0258(8) Uani 1 1 d . . . . .
H52 H 0.730837 0.752985 0.460335 0.031 Uiso 1 1 calc R U . . .
N5 N 0.9710(6) 0.6019(4) 0.5333(4) 0.0702(18) Uani 1 1 d . . . . .
C53 C 0.9885(6) 0.5356(5) 0.5855(4) 0.0522(15) Uani 1 1 d . . . . .
C54 C 1.0075(7) 0.4502(7) 0.6506(5) 0.079(2) Uani 1 1 d . . . . .
H54A H 0.933788 0.457237 0.689229 0.118 Uiso 1 1 calc R U . . .
H54B H 1.095583 0.441816 0.671442 0.118 Uiso 1 1 calc R U . . .
H54C H 1.005985 0.393991 0.634950 0.118 Uiso 1 1 calc R U . . .
N6 N 0.4374(7) 1.0127(4) 0.8930(4) 0.0628(14) Uani 1 1 d . . . . .
C55 C 0.5105(7) 1.0400(4) 0.8421(4) 0.0487(13) Uani 1 1 d . . . . .
C56 C 0.6003(8) 1.0745(5) 0.7786(4) 0.0610(16) Uani 1 1 d . . . . .
H56A H 0.566591 1.071735 0.732459 0.092 Uiso 1 1 calc R U . . .
H56B H 0.692085 1.034278 0.786381 0.092 Uiso 1 1 calc R U . . .
H56C H 0.603785 1.140997 0.773376 0.092 Uiso 1 1 calc R U . . .
C42A C 0.6548(17) 0.9656(7) 0.6224(6) 0.028(3) Uiso 0.51(4) 1 d D . P B 2
H42A H 0.742160 0.981852 0.609398 0.033 Uiso 0.51(4) 1 calc R U P B 2
C41A C 0.5517(15) 1.0224(7) 0.5756(7) 0.033(3) Uiso 0.51(4) 1 d D . P B 2
H41A H 0.570448 1.073273 0.532489 0.039 Uiso 0.51(4) 1 calc R U P B 2
C40A C 0.4193(14) 1.0040(8) 0.5924(6) 0.031(3) Uiso 0.51(4) 1 d D . P B 2
H40A H 0.346204 1.037114 0.560195 0.037 Uiso 0.51(4) 1 calc R U P B 2


_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
O1 Cu1 1.955(3) . ?
O1 C1 1.301(5) . ?
O2 Cu1 1.948(3) . ?
O2 C27 1.305(5) . ?
Cu1 Br1 2.4790(7) . ?
Cu1 N1 2.106(3) . ?
Cu1 N3 2.073(4) . ?
Br2 Cu2 2.2274(9) . ?
Cu2 Br4 2.2344(9) . ?
N1 C11 1.285(5) . ?
N1 C12 1.437(5) . ?
N2 H2 0.8800 . ?
N2 C25 1.421(5) . ?
N2 C26 1.316(5) . ?
N3 C37 1.291(5) . ?
N3 C38 1.443(5) . ?
N4 H4 0.8800 . ?
N4 C51 1.419(6) . ?
N4 C52 1.307(5) . ?
C1 C2 1.428(6) . ?
C1 C6 1.421(6) . ?
C2 C3 1.417(6) . ?
C2 C52 1.426(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 C5 1.399(6) . ?
C4 C7 1.529(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(6) . ?
C6 C11 1.447(6) . ?
C7 C8 1.526(6) . ?
C7 C9 1.536(7) . ?
C7 C10 1.532(6) . ?
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 . ?
C12 C13 1.394(6) . ?
C12 C17 1.411(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(6) . ?
C17 C18 1.504(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.545(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.505(6) . ?
C20 C21 1.395(6) . ?
C20 C25 1.405(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C32 1.415(6) . ?
C27 C28 1.416(6) . ?
C27 C32 1.433(6) . ?
C28 C29 1.404(5) . ?
C28 C37 1.450(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(6) . ?
C30 C31 1.382(6) . ?
C30 C33 1.536(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.411(5) . ?
C33 C34 1.523(7) . ?
C33 C35 1.525(7) . ?
C33 C36 1.508(8) . ?
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 . ?
C38 C39 1.398(7) . ?
C38 C43 1.398(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.435(11) . ?
C39 C40A 1.372(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(10) . ?
C43 C44 1.508(7) . ?
C43 C42A 1.433(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.535(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.502(6) . ?
C46 C47 1.390(7) . ?
C46 C51 1.402(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(6) . ?
C52 H52 0.9500 . ?
N5 C53 1.147(9) . ?
C53 C54 1.451(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N6 C55 1.153(8) . ?
C55 C56 1.431(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.384(15) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.402(14) . ?
C40A H40A 0.9500 . ?

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
C1 O1 Cu1 129.1(3) . . ?
C27 O2 Cu1 128.9(2) . . ?
O1 Cu1 Br1 91.57(9) . . ?
O1 Cu1 N1 89.23(12) . . ?
O1 Cu1 N3 90.12(13) . . ?
O2 Cu1 O1 179.75(13) . . ?
O2 Cu1 Br1 88.65(8) . . ?
O2 Cu1 N1 90.58(12) . . ?
O2 Cu1 N3 89.83(12) . . ?
N1 Cu1 Br1 119.56(9) . . ?
N3 Cu1 Br1 125.79(10) . . ?
N3 Cu1 N1 114.64(14) . . ?
Br2 Cu2 Br4 178.17(4) . . ?
C11 N1 Cu1 124.3(3) . . ?
C11 N1 C12 115.6(3) . . ?
C12 N1 Cu1 120.0(2) . . ?
C25 N2 H2 116.4 . . ?
C26 N2 H2 116.4 . . ?
C26 N2 C25 127.2(4) . . ?
C37 N3 Cu1 122.9(3) . . ?
C37 N3 C38 114.9(3) . . ?
C38 N3 Cu1 120.6(3) . . ?
C51 N4 H4 116.2 . . ?
C52 N4 H4 116.2 . . ?
C52 N4 C51 127.6(4) . . ?
O1 C1 C2 119.8(4) . . ?
O1 C1 C6 123.8(4) . . ?
C6 C1 C2 116.4(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C52 116.5(4) . . ?
C52 C2 C1 122.6(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 115.9(4) . . ?
C3 C4 C7 123.8(4) . . ?
C5 C4 C7 120.4(4) . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(4) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C11 123.9(3) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C11 116.0(4) . . ?
C4 C7 C9 109.1(3) . . ?
C4 C7 C10 109.7(4) . . ?
C8 C7 C4 111.5(4) . . ?
C8 C7 C9 110.1(4) . . ?
C8 C7 C10 107.0(4) . . ?
C10 C7 C9 109.5(4) . . ?
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 . . ?
N1 C11 C6 126.0(4) . . ?
N1 C11 H11 117.0 . . ?
C6 C11 H11 117.0 . . ?
C13 C12 N1 117.5(4) . . ?
C13 C12 C17 121.4(4) . . ?
C17 C12 N1 121.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 122.3(4) . . ?
C16 C17 C12 116.6(4) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.4(3) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.3(4) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 C25 117.8(4) . . ?
C25 C20 C19 124.0(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 N2 118.3(4) . . ?
C24 C25 N2 120.8(4) . . ?
C24 C25 C20 121.0(4) . . ?
N2 C26 H26 118.3 . . ?
N2 C26 C32 123.4(4) . . ?
C32 C26 H26 118.3 . . ?
O2 C27 C28 123.8(4) . . ?
O2 C27 C32 119.5(3) . . ?
C28 C27 C32 116.7(3) . . ?
C27 C28 C37 123.5(3) . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 C37 116.3(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.3(4) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C33 122.2(4) . . ?
C31 C30 C29 116.8(4) . . ?
C31 C30 C33 120.9(4) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C26 C32 C27 122.3(4) . . ?
C31 C32 C26 117.0(4) . . ?
C31 C32 C27 120.5(4) . . ?
C34 C33 C30 111.7(4) . . ?
C34 C33 C35 107.2(5) . . ?
C35 C33 C30 109.8(4) . . ?
C36 C33 C30 108.7(4) . . ?
C36 C33 C34 108.6(5) . . ?
C36 C33 C35 110.8(6) . . ?
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 . . ?
N3 C37 C28 126.7(4) . . ?
N3 C37 H37 116.7 . . ?
C28 C37 H37 116.7 . . ?
C39 C38 N3 117.3(4) . . ?
C43 C38 N3 121.1(4) . . ?
C43 C38 C39 121.6(4) . . ?
C38 C39 H39 123.5 . . ?
C38 C39 C40 112.9(8) . . ?
C40 C39 H39 123.5 . . ?
C40A C39 C38 126.4(8) . . ?
C39 C40 H40 117.5 . . ?
C41 C40 C39 124.9(10) . . ?
C41 C40 H40 117.5 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(9) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 122.5 . . ?
C41 C42 C43 115.0(11) . . ?
C43 C42 H42 122.5 . . ?
C38 C43 C42 124.7(9) . . ?
C38 C43 C44 123.2(4) . . ?
C38 C43 C42A 110.5(8) . . ?
C42 C43 C44 112.0(9) . . ?
C42A C43 C44 126.3(8) . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
C43 C44 C45 114.9(4) . . ?
H44A C44 H44B 107.5 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.5(4) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 C51 116.8(4) . . ?
C51 C46 C45 121.9(4) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.2(4) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(4) . . ?
C51 C50 H50 120.2 . . ?
C46 C51 N4 117.4(4) . . ?
C50 C51 N4 120.8(4) . . ?
C50 C51 C46 121.7(4) . . ?
N4 C52 C2 122.7(4) . . ?
N4 C52 H52 118.7 . . ?
C2 C52 H52 118.7 . . ?
N5 C53 C54 178.0(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 C56 179.6(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C43 C42A H42A 116.1 . . ?
C41A C42A C43 127.8(11) . . ?
C41A C42A H42A 116.1 . . ?
C42A C41A H41A 120.4 . . ?
C42A C41A C40A 119.3(9) . . ?
C40A C41A H41A 120.4 . . ?
C39 C40A C41A 113.9(10) . . ?
C39 C40A H40A 123.1 . . ?
C41A C40A H40A 123.1 . . ?

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
O1 C1 C2 C3 179.6(4) . . . . ?
O1 C1 C2 C52 1.8(6) . . . . ?
O1 C1 C6 C5 178.7(4) . . . . ?
O1 C1 C6 C11 0.1(6) . . . . ?
O2 C27 C28 C29 -179.4(4) . . . . ?
O2 C27 C28 C37 -0.4(6) . . . . ?
O2 C27 C32 C26 -6.7(6) . . . . ?
O2 C27 C32 C31 178.4(4) . . . . ?
Cu1 O1 C1 C2 -163.5(3) . . . . ?
Cu1 O1 C1 C6 18.8(5) . . . . ?
Cu1 O2 C27 C28 -15.2(5) . . . . ?
Cu1 O2 C27 C32 164.7(3) . . . . ?
Cu1 N1 C11 C6 0.7(6) . . . . ?
Cu1 N1 C12 C13 68.9(4) . . . . ?
Cu1 N1 C12 C17 -109.6(4) . . . . ?
Cu1 N3 C37 C28 14.0(6) . . . . ?
Cu1 N3 C38 C39 93.4(4) . . . . ?
Cu1 N3 C38 C43 -86.4(4) . . . . ?
N1 C12 C13 C14 -178.6(4) . . . . ?
N1 C12 C17 C16 179.1(4) . . . . ?
N1 C12 C17 C18 1.7(6) . . . . ?
N2 C26 C32 C27 -2.2(6) . . . . ?
N2 C26 C32 C31 172.9(4) . . . . ?
N3 C38 C39 C40 172.7(8) . . . . ?
N3 C38 C39 C40A -173.2(9) . . . . ?
N3 C38 C43 C42 -174.2(7) . . . . ?
N3 C38 C43 C44 1.8(6) . . . . ?
N3 C38 C43 C42A -179.6(6) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C52 N4 -4.6(6) . . . . ?
C1 C6 C11 N1 -9.8(6) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C1 C6 C11 -177.7(4) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C7 -177.7(4) . . . . ?
C3 C2 C52 N4 177.4(4) . . . . ?
C3 C4 C5 C6 -3.3(6) . . . . ?
C3 C4 C7 C8 11.9(6) . . . . ?
C3 C4 C7 C9 -109.9(5) . . . . ?
C3 C4 C7 C10 130.2(4) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C4 C5 C6 C11 -179.2(4) . . . . ?
C5 C4 C7 C8 -167.4(4) . . . . ?
C5 C4 C7 C9 70.9(5) . . . . ?
C5 C4 C7 C10 -49.1(5) . . . . ?
C5 C6 C11 N1 171.5(4) . . . . ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C6 C1 C2 C52 179.6(4) . . . . ?
C7 C4 C5 C6 176.0(4) . . . . ?
C11 N1 C12 C13 -110.0(4) . . . . ?
C11 N1 C12 C17 71.5(5) . . . . ?
C12 N1 C11 C6 179.5(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C12 C17 C18 C19 82.1(5) . . . . ?
C13 C12 C17 C16 0.6(6) . . . . ?
C13 C12 C17 C18 -176.7(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C15 C16 C17 C12 -1.3(6) . . . . ?
C15 C16 C17 C18 176.1(4) . . . . ?
C16 C17 C18 C19 -95.1(5) . . . . ?
C17 C12 C13 C14 0.0(6) . . . . ?
C17 C18 C19 C20 72.8(5) . . . . ?
C18 C19 C20 C21 85.3(5) . . . . ?
C18 C19 C20 C25 -93.1(5) . . . . ?
C19 C20 C21 C22 -179.0(4) . . . . ?
C19 C20 C25 N2 0.1(6) . . . . ?
C19 C20 C25 C24 178.6(4) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 C20 C25 N2 -178.3(4) . . . . ?
C21 C20 C25 C24 0.3(6) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 N2 178.2(4) . . . . ?
C23 C24 C25 C20 -0.3(6) . . . . ?
C25 N2 C26 C32 -172.0(4) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C26 N2 C25 C20 157.1(4) . . . . ?
C26 N2 C25 C24 -21.5(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C27 C28 C37 N3 -0.1(7) . . . . ?
C28 C27 C32 C26 173.2(4) . . . . ?
C28 C27 C32 C31 -1.8(6) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C28 C29 C30 C33 -178.4(4) . . . . ?
C29 C28 C37 N3 178.9(4) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C29 C30 C33 C34 -14.9(6) . . . . ?
C29 C30 C33 C35 -133.8(5) . . . . ?
C29 C30 C33 C36 104.9(6) . . . . ?
C30 C31 C32 C26 -173.8(4) . . . . ?
C30 C31 C32 C27 1.4(6) . . . . ?
C31 C30 C33 C34 167.9(5) . . . . ?
C31 C30 C33 C35 49.1(6) . . . . ?
C31 C30 C33 C36 -72.2(6) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C32 C27 C28 C37 179.7(4) . . . . ?
C33 C30 C31 C32 177.3(4) . . . . ?
C37 N3 C38 C39 -72.5(5) . . . . ?
C37 N3 C38 C43 107.7(5) . . . . ?
C37 C28 C29 C30 -178.3(4) . . . . ?
C38 N3 C37 C28 179.6(4) . . . . ?
C38 C39 C40 C41 6.2(15) . . . . ?
C38 C39 C40A C41A -9.4(14) . . . . ?
C38 C43 C44 C45 104.9(5) . . . . ?
C38 C43 C42A C41A -4.4(13) . . . . ?
C39 C38 C43 C42 5.9(9) . . . . ?
C39 C38 C43 C44 -178.1(4) . . . . ?
C39 C38 C43 C42A 0.5(7) . . . . ?
C39 C40 C41 C42 -2.8(19) . . . . ?
C40 C41 C42 C43 0.3(16) . . . . ?
C41 C42 C43 C38 -1.8(13) . . . . ?
C41 C42 C43 C44 -178.3(8) . . . . ?
C42 C43 C44 C45 -78.6(7) . . . . ?
C43 C38 C39 C40 -7.5(9) . . . . ?
C43 C38 C39 C40A 6.7(11) . . . . ?
C43 C44 C45 C46 56.1(5) . . . . ?
C43 C42A C41A C40A 1.5(17) . . . . ?
C44 C43 C42A C41A 174.1(9) . . . . ?
C44 C45 C46 C47 82.0(5) . . . . ?
C44 C45 C46 C51 -97.5(5) . . . . ?
C45 C46 C47 C48 179.5(4) . . . . ?
C45 C46 C51 N4 2.5(6) . . . . ?
C45 C46 C51 C50 -179.3(4) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C47 C46 C51 N4 -177.1(4) . . . . ?
C47 C46 C51 C50 1.1(6) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 N4 177.5(4) . . . . ?
C49 C50 C51 C46 -0.6(6) . . . . ?
C51 N4 C52 C2 -179.2(4) . . . . ?
C51 C46 C47 C48 -0.9(7) . . . . ?
C52 N4 C51 C46 -162.3(4) . . . . ?
C52 N4 C51 C50 19.4(6) . . . . ?
C52 C2 C3 C4 179.2(4) . . . . ?
C42A C43 C44 C45 -73.5(8) . . . . ?
C42A C41A C40A C39 5.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.423
_oxdiff_exptl_absorpt_empirical_full_min 0.374
