# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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__fin19_21
_database_code_depnum_ccdc_archive 'CCDC 2051080'
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084__fin19_21           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.29 Report
RESPONSE: Due to the poor diffraction quality of the crystals.  Multiple 
          crystals were tested and this crystal produced the best data set.
;
_vrf_PLAT094__fin19_21           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.32 Report
RESPONSE: Due to the disordered sites.
;
_vrf_PLAT341__fin19_21           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01082 Ang.  
RESPONSE: Due to poor diffraction quality.
;
_vrf_PLAT911__fin19_21           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         16 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT978__fin19_21           
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: The residual density was located around the Co, Br, and P atoms.
;
# end Validation Reply Form


_audit_creation_date             2019-08-21T08:14:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C64 H66 Br2 Co2 N10 O2 P2'
_chemical_formula_weight         1346.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1593(7)
_cell_length_b                   21.8994(6)
_cell_length_c                   20.9154(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.926(3)
_cell_angle_gamma                90
_cell_volume                     8926.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21261
_cell_measurement_theta_min      3.231
_cell_measurement_theta_max      72.693

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_F_000             2760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0394
13 -1 0 0.0286
4 -13 0 0.0225
3 14 0 0.043
-3 -14 0 0.0206
-13 1 0 0.0246
10 -8 2 0.0505
12 -5 -9 0.1657
-5 13 0 0.032
3 3 -13 0.2237
-10 8 0 0.0302
10 -8 0 0.0302
-6 2 13 0.2288
5 -3 -13 0.2277
-1 -1 0 0.0225
11 -1 3 0.0694


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
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_correction_T_min  0.276
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.222
_shelx_estimated_absorpt_T_max   0.777

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.038577
_diffrn_orient_matrix_ub_12      -0.0611971
_diffrn_orient_matrix_ub_13      -0.0200859
_diffrn_orient_matrix_ub_21      -0.0677837
_diffrn_orient_matrix_ub_22      0.0346985
_diffrn_orient_matrix_ub_23      -0.0379694
_diffrn_orient_matrix_ub_31      0.0130705
_diffrn_orient_matrix_ub_32      -0.0012821
_diffrn_orient_matrix_ub_33      -0.0674355
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_number            57024
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         77.231
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_reflns_Friedel_coverage         0
_reflns_number_total             9235
_reflns_number_gt                7037
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1699P)²+21.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00091(10)
_refine_ls_number_reflns         9235
_refine_ls_number_parameters     507
_refine_ls_number_restraints     893
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.295
_refine_ls_wR_factor_gt          0.2811
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.13

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Carbon atoms C13 < C18, C19 < C25, and C26 < C32 modeled as split sites (A 
 and B) each with different SOF values. The SOF for the A and B sites for C13
 < C18 were 0.52:0.48, C19 < C25 was 0.42:0.58, and C26 < C32 was 0.57:0.43.
 To help maintain reasonable ADP values for the disordered sites in the 
 structure, SIMU and RIGU restraints were applied. During the final refinements
 the inconsistent reflections -1 5 1, -1 1 4, -13 1 24, and -3 1 1 were also 
 omitted. 
   
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 -0.024  0.485 -0.014      3336      1149 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

  The structure contained a highly disordered interstitial region with ~27 
  dichloromethane molecules that have been treated as a diffuse contribution
  to the overall scattering without specific atoms positions by PLATON/SQUEEZE.
  The squeezed electron density was not included in the CIF.
  
  References:
  Spek, A.L. (2009). Acta Cryst. D65, 148-155.
  Spek, A.L. (2015). Acta Cryst. C71, 9-18.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.54548(4) 0.58510(3) 0.16396(3) 0.0810(3) Uani 1 1 d . . . . .
Co1 Co 0.49561(5) 0.48200(4) 0.14919(4) 0.0637(3) Uani 1 1 d . . . . .
P1 P 0.38620(7) 0.42944(7) 0.21613(7) 0.0633(4) Uani 1 1 d . . . . .
O1 O 0.4280(2) 0.47068(19) 0.19236(19) 0.0677(9) Uani 1 1 d . . . . .
N1 N 0.5949(3) 0.5106(2) 0.4433(2) 0.0717(12) Uani 1 1 d . . . . .
N2 N 0.5000(2) 0.4315(2) 0.4324(2) 0.0653(11) Uani 1 1 d . . . . .
N3 N 0.4245(3) 0.4232(2) 0.2991(2) 0.0661(11) Uani 1 1 d . . . . .
N4 N 0.3682(3) 0.3636(2) 0.1719(2) 0.0689(11) Uani 1 1 d . . . . .
N5 N 0.3046(3) 0.4513(3) 0.1901(3) 0.0772(13) Uani 1 1 d . . . . .
C1 C 0.6016(3) 0.4806(3) 0.5007(3) 0.0751(15) Uani 1 1 d . . . . .
C2 C 0.6430(4) 0.5487(4) 0.4456(4) 0.0884(19) Uani 1 1 d . . . . .
H2 H 0.638355 0.569428 0.40408 0.106 Uiso 1 1 calc R U . . .
C3 C 0.7015(4) 0.5608(5) 0.5061(4) 0.104(2) Uani 1 1 d . . . . .
H3 H 0.735078 0.589552 0.506173 0.125 Uiso 1 1 calc R U . . .
C4 C 0.7080(4) 0.5289(4) 0.5656(4) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.746816 0.535215 0.60758 0.121 Uiso 1 1 calc R U . . .
C5 C 0.6589(4) 0.4892(4) 0.5633(3) 0.0871(18) Uani 1 1 d . . . . .
H5 H 0.662824 0.466894 0.603645 0.105 Uiso 1 1 calc R U . . .
C6 C 0.5470(3) 0.4368(3) 0.4936(3) 0.0741(15) Uani 1 1 d . . . . .
H6 H 0.546328 0.413847 0.531897 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4434(3) 0.3911(3) 0.4153(3) 0.0677(13) Uani 1 1 d . . . . .
C8 C 0.4031(3) 0.3884(3) 0.3427(3) 0.0702(14) Uani 1 1 d . . . . .
C9 C 0.3460(4) 0.3507(4) 0.3218(3) 0.094(2) Uani 1 1 d . . . . .
H9 H 0.31642 0.348919 0.274088 0.112 Uiso 1 1 calc R U . . .
C10 C 0.3313(5) 0.3154(4) 0.3695(4) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.293253 0.288225 0.353653 0.121 Uiso 1 1 calc R U . . .
C11 C 0.3707(5) 0.3191(4) 0.4387(4) 0.103(2) Uani 1 1 d . . . . .
H11 H 0.359331 0.295567 0.470853 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4279(4) 0.3577(3) 0.4624(3) 0.0816(17) Uani 1 1 d . . . . .
H12 H 0.455515 0.360641 0.510609 0.098 Uiso 1 1 calc R U . . .
C13A C 0.3056(8) 0.3781(8) 0.1124(9) 0.079(4) Uani 0.522(16) 1 d D U P A 1
H13A H 0.317076 0.408277 0.082679 0.095 Uiso 0.522(16) 1 calc R U P A 1
C14A C 0.2686(11) 0.3236(10) 0.0668(10) 0.085(4) Uani 0.522(16) 1 d D U P A 1
H14A H 0.298218 0.304537 0.045596 0.102 Uiso 0.522(16) 1 calc R U P A 1
H14B H 0.257502 0.292414 0.095143 0.102 Uiso 0.522(16) 1 calc R U P A 1
C15A C 0.2037(13) 0.3475(13) 0.0111(17) 0.097(4) Uani 0.522(16) 1 d D U P A 1
H15A H 0.216734 0.371502 -0.021985 0.116 Uiso 0.522(16) 1 calc R U P A 1
H15B H 0.176679 0.312036 -0.014661 0.116 Uiso 0.522(16) 1 calc R U P A 1
C16A C 0.1576(8) 0.3863(9) 0.0332(9) 0.097(4) Uani 0.522(16) 1 d D U P A 1
H16A H 0.131389 0.359348 0.051905 0.116 Uiso 0.522(16) 1 calc R U P A 1
H16B H 0.124132 0.406843 -0.008454 0.116 Uiso 0.522(16) 1 calc R U P A 1
C17A C 0.1932(11) 0.4346(13) 0.0870(11) 0.085(4) Uani 0.522(16) 1 d D U P A 1
H17A H 0.204338 0.470379 0.064389 0.102 Uiso 0.522(16) 1 calc R U P A 1
H17B H 0.162528 0.448232 0.109821 0.102 Uiso 0.522(16) 1 calc R U P A 1
C18A C 0.2583(7) 0.4079(7) 0.1403(8) 0.079(3) Uani 0.522(16) 1 d D U P A 1
H18A H 0.244724 0.376472 0.167299 0.095 Uiso 0.522(16) 1 calc R U P A 1
C13B C 0.2957(12) 0.3587(8) 0.1241(9) 0.084(4) Uani 0.478(16) 1 d D U P A 2
H13B H 0.269847 0.336466 0.148097 0.101 Uiso 0.478(16) 1 calc R U P A 2
C14B C 0.2775(13) 0.3312(13) 0.0525(10) 0.093(5) Uani 0.478(16) 1 d D U P A 2
H14C H 0.304635 0.351603 0.029387 0.112 Uiso 0.478(16) 1 calc R U P A 2
H14D H 0.289766 0.287313 0.057267 0.112 Uiso 0.478(16) 1 calc R U P A 2
C15B C 0.2018(15) 0.3380(12) 0.008(2) 0.098(5) Uani 0.478(16) 1 d D U P A 2
H15C H 0.193117 0.324489 -0.039997 0.118 Uiso 0.478(16) 1 calc R U P A 2
H15D H 0.175088 0.311225 0.026279 0.118 Uiso 0.478(16) 1 calc R U P A 2
C16B C 0.1779(10) 0.4028(8) 0.0062(9) 0.092(4) Uani 0.478(16) 1 d D U P A 2
H16C H 0.195476 0.426616 -0.023634 0.111 Uiso 0.478(16) 1 calc R U P A 2
H16D H 0.127206 0.403002 -0.016702 0.111 Uiso 0.478(16) 1 calc R U P A 2
C17B C 0.1976(12) 0.4360(15) 0.0739(12) 0.089(5) Uani 0.478(16) 1 d D U P A 2
H17C H 0.170083 0.42107 0.099636 0.107 Uiso 0.478(16) 1 calc R U P A 2
H17D H 0.189435 0.480378 0.06574 0.107 Uiso 0.478(16) 1 calc R U P A 2
C18B C 0.2738(8) 0.4237(7) 0.1155(8) 0.076(3) Uani 0.478(16) 1 d D U P A 2
H18B H 0.298864 0.443575 0.089195 0.091 Uiso 0.478(16) 1 calc R U P A 2
C19A C 0.3976(8) 0.3023(8) 0.2061(7) 0.073(4) Uani 0.416(12) 1 d . . P A 1
H19A H 0.433695 0.310624 0.252503 0.087 Uiso 0.416(12) 1 calc R U P A 1
H19B H 0.360595 0.279331 0.21329 0.087 Uiso 0.416(12) 1 calc R U P A 1
C20A C 0.4268(7) 0.2633(5) 0.1679(7) 0.062(4) Uani 0.416(12) 1 d G . P A 1
C21A C 0.4585(8) 0.2862(5) 0.1258(7) 0.090(5) Uani 0.416(12) 1 d G . P A 1
H21A H 0.460592 0.329006 0.119747 0.108 Uiso 0.416(12) 1 calc R U P A 1
C22A C 0.4870(9) 0.2464(6) 0.0926(7) 0.096(5) Uani 0.416(12) 1 d G . P A 1
H22A H 0.508631 0.26201 0.063894 0.115 Uiso 0.416(12) 1 calc R U P A 1
C23A C 0.4839(12) 0.1837(6) 0.1015(11) 0.088(5) Uani 0.416(12) 1 d G . P A 1
H23A H 0.503423 0.156505 0.07887 0.106 Uiso 0.416(12) 1 calc R U P A 1
C24A C 0.4523(10) 0.1608(4) 0.1436(10) 0.082(5) Uani 0.416(12) 1 d G . P A 1
H24A H 0.450175 0.117995 0.149698 0.098 Uiso 0.416(12) 1 calc R U P A 1
C25A C 0.4238(6) 0.2006(6) 0.1768(6) 0.070(3) Uani 0.416(12) 1 d G . P A 1
H25A H 0.402136 0.18499 0.205552 0.085 Uiso 0.416(12) 1 calc R U P A 1
C19B C 0.4233(7) 0.3398(5) 0.1539(7) 0.084(3) Uani 0.584(12) 1 d . . P A 2
H19C H 0.467351 0.356184 0.187332 0.101 Uiso 0.584(12) 1 calc R U P A 2
H19D H 0.416909 0.355414 0.107323 0.101 Uiso 0.584(12) 1 calc R U P A 2
C20B C 0.4286(6) 0.2704(3) 0.1530(7) 0.073(4) Uani 0.584(12) 1 d G . P A 2
C21B C 0.4667(5) 0.2444(5) 0.1189(6) 0.089(3) Uani 0.584(12) 1 d G . P A 2
H21B H 0.488248 0.269683 0.096469 0.107 Uiso 0.584(12) 1 calc R U P A 2
C22B C 0.4733(8) 0.1813(5) 0.1177(8) 0.104(5) Uani 0.584(12) 1 d G . P A 2
H22B H 0.499395 0.16347 0.094425 0.125 Uiso 0.584(12) 1 calc R U P A 2
C23B C 0.4419(10) 0.1442(3) 0.1506(9) 0.108(5) Uani 0.584(12) 1 d G . P A 2
H23B H 0.446389 0.101102 0.149783 0.129 Uiso 0.584(12) 1 calc R U P A 2
C24B C 0.4038(7) 0.1703(5) 0.1847(6) 0.110(5) Uani 0.584(12) 1 d G . P A 2
H24B H 0.382237 0.144947 0.207184 0.132 Uiso 0.584(12) 1 calc R U P A 2
C25B C 0.3971(6) 0.2334(5) 0.1859(5) 0.093(4) Uani 0.584(12) 1 d G . P A 2
H25B H 0.371089 0.25116 0.209229 0.112 Uiso 0.584(12) 1 calc R U P A 2
C26A C 0.2792(7) 0.4830(7) 0.2405(7) 0.092(3) Uani 0.574(8) 1 d . U P A 1
H26A H 0.251965 0.453521 0.255105 0.111 Uiso 0.574(8) 1 calc R U P A 1
H26B H 0.319448 0.494939 0.282469 0.111 Uiso 0.574(8) 1 calc R U P A 1
C27A C 0.2379(5) 0.5365(5) 0.2128(7) 0.103(3) Uani 0.574(8) 1 d G U P A 1
C28A C 0.2664(5) 0.5853(6) 0.1909(7) 0.116(4) Uani 0.574(8) 1 d G U P A 1
H28A H 0.31255 0.58322 0.194598 0.139 Uiso 0.574(8) 1 calc R U P A 1
C29A C 0.2274(6) 0.6372(5) 0.1635(7) 0.143(5) Uani 0.574(8) 1 d G U P A 1
H29A H 0.246855 0.670556 0.148513 0.171 Uiso 0.574(8) 1 calc R U P A 1
C30A C 0.1599(6) 0.6403(5) 0.1581(7) 0.140(5) Uani 0.574(8) 1 d G U P A 1
H30A H 0.133195 0.675741 0.139388 0.168 Uiso 0.574(8) 1 calc R U P A 1
C31A C 0.1314(5) 0.5915(6) 0.1801(7) 0.138(4) Uani 0.574(8) 1 d G U P A 1
H31A H 0.085229 0.593589 0.176346 0.166 Uiso 0.574(8) 1 calc R U P A 1
C32A C 0.1704(6) 0.5396(5) 0.2074(7) 0.117(3) Uani 0.574(8) 1 d G U P A 1
H32A H 0.150922 0.506251 0.222431 0.14 Uiso 0.574(8) 1 calc R U P A 1
C26B C 0.2918(9) 0.5165(9) 0.1939(10) 0.090(3) Uani 0.426(8) 1 d . U P A 2
H26C H 0.285035 0.534539 0.148274 0.108 Uiso 0.426(8) 1 calc R U P A 2
H26D H 0.334184 0.534702 0.22835 0.108 Uiso 0.426(8) 1 calc R U P A 2
C27B C 0.2340(7) 0.5372(8) 0.2117(10) 0.104(3) Uani 0.426(8) 1 d G U P A 2
C28B C 0.2030(9) 0.5943(7) 0.1955(10) 0.127(4) Uani 0.426(8) 1 d G U P A 2
H28B H 0.221079 0.624413 0.174631 0.152 Uiso 0.426(8) 1 calc R U P A 2
C29B C 0.1457(9) 0.6073(7) 0.2100(10) 0.136(5) Uani 0.426(8) 1 d G U P A 2
H29B H 0.124511 0.646265 0.199004 0.163 Uiso 0.426(8) 1 calc R U P A 2
C30B C 0.1193(8) 0.5632(9) 0.2406(10) 0.144(5) Uani 0.426(8) 1 d G U P A 2
H30B H 0.080053 0.57206 0.250507 0.173 Uiso 0.426(8) 1 calc R U P A 2
C31B C 0.1502(8) 0.5061(8) 0.2567(10) 0.132(5) Uani 0.426(8) 1 d G U P A 2
H31B H 0.132163 0.476001 0.277638 0.159 Uiso 0.426(8) 1 calc R U P A 2
C32B C 0.2076(8) 0.4931(7) 0.2423(9) 0.113(4) Uani 0.426(8) 1 d G U P A 2
H32B H 0.228732 0.454147 0.253265 0.136 Uiso 0.426(8) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Co1 2.4602(12) . ?
Co1 O1 1.983(4) . ?
Co1 N3 2.064(5) 2_655 ?
Co1 N2 2.066(5) 2_655 ?
Co1 N1 2.217(5) 2_655 ?
P1 O1 1.479(4) . ?
P1 N3 1.610(5) . ?
P1 N5 1.665(5) . ?
P1 N4 1.674(5) . ?
N1 C2 1.302(9) . ?
N1 C1 1.326(8) . ?
N2 C6 1.285(7) . ?
N2 C7 1.417(8) . ?
N3 C8 1.392(7) . ?
N4 C13A 1.455(18) . ?
N4 C19B 1.456(13) . ?
N4 C13B 1.47(2) . ?
N4 C19A 1.535(16) . ?
N5 C26B 1.462(19) . ?
N5 C18A 1.468(14) . ?
N5 C26A 1.525(14) . ?
N5 C18B 1.559(15) . ?
C1 C5 1.408(9) . ?
C1 C6 1.465(10) . ?
C2 C3 1.409(10) . ?
C2 H2 0.95 . ?
C3 C4 1.385(13) . ?
C3 H3 0.95 . ?
C4 C5 1.342(12) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.366(8) . ?
C7 C8 1.424(8) . ?
C8 C9 1.386(9) . ?
C9 C10 1.390(10) . ?
C9 H9 0.95 . ?
C10 C11 1.363(11) . ?
C10 H10 0.95 . ?
C11 C12 1.398(11) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13A C18A 1.492(17) . ?
C13A C14A 1.538(17) . ?
C13A H13A 1 . ?
C14A C15A 1.507(18) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C15A C16A 1.496(19) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A C17A 1.513(17) . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
C17A C18A 1.512(17) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C18A H18A 1 . ?
C13B C18B 1.485(17) . ?
C13B C14B 1.519(17) . ?
C13B H13B 1 . ?
C14B C15B 1.514(19) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C15B C16B 1.504(19) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B C17B 1.499(17) . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C17B C18B 1.528(18) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B H18B 1 . ?
C19A C20A 1.462(17) . ?
C19A H19A 0.99 . ?
C19A H19B 0.99 . ?
C20A C21A 1.39 . ?
C20A C25A 1.39 . ?
C21A C22A 1.39 . ?
C21A H21A 0.95 . ?
C22A C23A 1.39 . ?
C22A H22A 0.95 . ?
C23A C24A 1.39 . ?
C23A H23A 0.95 . ?
C24A C25A 1.39 . ?
C24A H24A 0.95 . ?
C25A H25A 0.95 . ?
C19B C20B 1.524(14) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B C21B 1.39 . ?
C20B C25B 1.39 . ?
C21B C22B 1.39 . ?
C21B H21B 0.95 . ?
C22B C23B 1.39 . ?
C22B H22B 0.95 . ?
C23B C24B 1.39 . ?
C23B H23B 0.95 . ?
C24B C25B 1.39 . ?
C24B H24B 0.95 . ?
C25B H25B 0.95 . ?
C26A C27A 1.441(17) . ?
C26A H26A 0.99 . ?
C26A H26B 0.99 . ?
C27A C28A 1.39 . ?
C27A C32A 1.39 . ?
C28A C29A 1.39 . ?
C28A H28A 0.95 . ?
C29A C30A 1.39 . ?
C29A H29A 0.95 . ?
C30A C31A 1.39 . ?
C30A H30A 0.95 . ?
C31A C32A 1.39 . ?
C31A H31A 0.95 . ?
C32A H32A 0.95 . ?
C26B C27B 1.48(2) . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.39 . ?
C27B C32B 1.39 . ?
C28B C29B 1.39 . ?
C28B H28B 0.95 . ?
C29B C30B 1.39 . ?
C29B H29B 0.95 . ?
C30B C31B 1.39 . ?
C30B H30B 0.95 . ?
C31B C32B 1.39 . ?
C31B H31B 0.95 . ?
C32B H32B 0.95 . ?

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 N3 105.84(18) . 2_655 ?
O1 Co1 N2 125.61(18) . 2_655 ?
N3 Co1 N2 78.89(19) 2_655 2_655 ?
O1 Co1 N1 84.37(18) . 2_655 ?
N3 Co1 N1 152.4(2) 2_655 2_655 ?
N2 Co1 N1 74.4(2) 2_655 2_655 ?
O1 Co1 Br1 114.08(13) . . ?
N3 Co1 Br1 106.43(15) 2_655 . ?
N2 Co1 Br1 116.08(14) 2_655 . ?
N1 Co1 Br1 91.85(15) 2_655 . ?
O1 P1 N3 107.4(2) . . ?
O1 P1 N5 113.2(3) . . ?
N3 P1 N5 113.5(3) . . ?
O1 P1 N4 112.2(2) . . ?
N3 P1 N4 115.7(3) . . ?
N5 P1 N4 94.7(3) . . ?
P1 O1 Co1 149.5(3) . . ?
C2 N1 C1 118.5(6) . . ?
C2 N1 Co1 127.5(5) . 2_655 ?
C1 N1 Co1 113.7(4) . 2_655 ?
C6 N2 C7 123.9(5) . . ?
C6 N2 Co1 120.5(4) . 2_655 ?
C7 N2 Co1 115.5(3) . 2_655 ?
C8 N3 P1 126.6(4) . . ?
C8 N3 Co1 114.1(4) . 2_655 ?
P1 N3 Co1 118.5(3) . 2_655 ?
C19B N4 C13B 121.7(9) . . ?
C13A N4 C19A 131.1(10) . . ?
C13A N4 P1 102.8(7) . . ?
C19B N4 P1 114.7(6) . . ?
C13B N4 P1 113.0(7) . . ?
C19A N4 P1 122.1(6) . . ?
C18A N5 C26A 117.9(9) . . ?
C26B N5 C18B 114.7(10) . . ?
C26B N5 P1 117.0(8) . . ?
C18A N5 P1 111.5(6) . . ?
C26A N5 P1 120.3(6) . . ?
C18B N5 P1 101.0(6) . . ?
N1 C1 C5 121.8(7) . . ?
N1 C1 C6 115.5(5) . . ?
C5 C1 C6 122.7(6) . . ?
N1 C2 C3 123.6(8) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C1 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C1 C5 H5 120.2 . . ?
N2 C6 C1 115.7(5) . . ?
N2 C6 H6 122.1 . . ?
C1 C6 H6 122.1 . . ?
C12 C7 N2 124.7(5) . . ?
C12 C7 C8 122.3(6) . . ?
N2 C7 C8 113.0(5) . . ?
C9 C8 N3 125.9(5) . . ?
C9 C8 C7 116.6(5) . . ?
N3 C8 C7 117.5(5) . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C7 C12 C11 119.0(6) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N4 C13A C18A 106.6(12) . . ?
N4 C13A C14A 115.8(15) . . ?
C18A C13A C14A 108.9(16) . . ?
N4 C13A H13A 108.4 . . ?
C18A C13A H13A 108.4 . . ?
C14A C13A H13A 108.4 . . ?
C15A C14A C13A 107(2) . . ?
C15A C14A H14A 110.2 . . ?
C13A C14A H14A 110.2 . . ?
C15A C14A H14B 110.2 . . ?
C13A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C16A C15A C14A 118(2) . . ?
C16A C15A H15A 107.9 . . ?
C14A C15A H15A 107.9 . . ?
C16A C15A H15B 107.9 . . ?
C14A C15A H15B 107.9 . . ?
H15A C15A H15B 107.2 . . ?
C15A C16A C17A 115.5(18) . . ?
C15A C16A H16A 108.4 . . ?
C17A C16A H16A 108.4 . . ?
C15A C16A H16B 108.4 . . ?
C17A C16A H16B 108.4 . . ?
H16A C16A H16B 107.5 . . ?
C18A C17A C16A 109.0(16) . . ?
C18A C17A H17A 109.9 . . ?
C16A C17A H17A 109.9 . . ?
C18A C17A H17B 109.9 . . ?
C16A C17A H17B 109.9 . . ?
H17A C17A H17B 108.3 . . ?
N5 C18A C13A 101.3(11) . . ?
N5 C18A C17A 116.0(13) . . ?
C13A C18A C17A 116.0(16) . . ?
N5 C18A H18A 107.7 . . ?
C13A C18A H18A 107.7 . . ?
C17A C18A H18A 107.7 . . ?
N4 C13B C18B 101.8(14) . . ?
N4 C13B C14B 119.7(19) . . ?
C18B C13B C14B 108.3(19) . . ?
N4 C13B H13B 108.8 . . ?
C18B C13B H13B 108.8 . . ?
C14B C13B H13B 108.8 . . ?
C15B C14B C13B 112(3) . . ?
C15B C14B H14C 109.3 . . ?
C13B C14B H14C 109.3 . . ?
C15B C14B H14D 109.3 . . ?
C13B C14B H14D 109.3 . . ?
H14C C14B H14D 107.9 . . ?
C16B C15B C14B 112(2) . . ?
C16B C15B H15C 109.2 . . ?
C14B C15B H15C 109.2 . . ?
C16B C15B H15D 109.2 . . ?
C14B C15B H15D 109.2 . . ?
H15C C15B H15D 107.9 . . ?
C17B C16B C15B 118(2) . . ?
C17B C16B H16C 107.8 . . ?
C15B C16B H16C 107.8 . . ?
C17B C16B H16D 107.8 . . ?
C15B C16B H16D 107.8 . . ?
H16C C16B H16D 107.2 . . ?
C16B C17B C18B 107.2(16) . . ?
C16B C17B H17C 110.3 . . ?
C18B C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C18B C17B H17D 110.3 . . ?
H17C C17B H17D 108.5 . . ?
C13B C18B C17B 116.6(19) . . ?
C13B C18B N5 105.1(11) . . ?
C17B C18B N5 116.0(12) . . ?
C13B C18B H18B 106.1 . . ?
C17B C18B H18B 106.1 . . ?
N5 C18B H18B 106.1 . . ?
C20A C19A N4 116.0(11) . . ?
C20A C19A H19A 108.3 . . ?
N4 C19A H19A 108.3 . . ?
C20A C19A H19B 108.3 . . ?
N4 C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C21A C20A C25A 120 . . ?
C21A C20A C19A 123.1(11) . . ?
C25A C20A C19A 116.9(11) . . ?
C20A C21A C22A 120 . . ?
C20A C21A H21A 120 . . ?
C22A C21A H21A 120 . . ?
C23A C22A C21A 120 . . ?
C23A C22A H22A 120 . . ?
C21A C22A H22A 120 . . ?
C24A C23A C22A 120 . . ?
C24A C23A H23A 120 . . ?
C22A C23A H23A 120 . . ?
C23A C24A C25A 120 . . ?
C23A C24A H24A 120 . . ?
C25A C24A H24A 120 . . ?
C24A C25A C20A 120 . . ?
C24A C25A H25A 120 . . ?
C20A C25A H25A 120 . . ?
N4 C19B C20B 115.5(10) . . ?
N4 C19B H19C 108.4 . . ?
C20B C19B H19C 108.4 . . ?
N4 C19B H19D 108.4 . . ?
C20B C19B H19D 108.4 . . ?
H19C C19B H19D 107.5 . . ?
C21B C20B C25B 120 . . ?
C21B C20B C19B 118.4(9) . . ?
C25B C20B C19B 121.6(9) . . ?
C22B C21B C20B 120 . . ?
C22B C21B H21B 120 . . ?
C20B C21B H21B 120 . . ?
C21B C22B C23B 120 . . ?
C21B C22B H22B 120 . . ?
C23B C22B H22B 120 . . ?
C22B C23B C24B 120 . . ?
C22B C23B H23B 120 . . ?
C24B C23B H23B 120 . . ?
C25B C24B C23B 120 . . ?
C25B C24B H24B 120 . . ?
C23B C24B H24B 120 . . ?
C24B C25B C20B 120 . . ?
C24B C25B H25B 120 . . ?
C20B C25B H25B 120 . . ?
C27A C26A N5 114.5(11) . . ?
C27A C26A H26A 108.6 . . ?
N5 C26A H26A 108.6 . . ?
C27A C26A H26B 108.6 . . ?
N5 C26A H26B 108.6 . . ?
H26A C26A H26B 107.6 . . ?
C28A C27A C32A 120 . . ?
C28A C27A C26A 119.0(10) . . ?
C32A C27A C26A 121.0(10) . . ?
C29A C28A C27A 120 . . ?
C29A C28A H28A 120 . . ?
C27A C28A H28A 120 . . ?
C30A C29A C28A 120 . . ?
C30A C29A H29A 120 . . ?
C28A C29A H29A 120 . . ?
C29A C30A C31A 120 . . ?
C29A C30A H30A 120 . . ?
C31A C30A H30A 120 . . ?
C32A C31A C30A 120 . . ?
C32A C31A H31A 120 . . ?
C30A C31A H31A 120 . . ?
C31A C32A C27A 120 . . ?
C31A C32A H32A 120 . . ?
C27A C32A H32A 120 . . ?
N5 C26B C27B 120.1(16) . . ?
N5 C26B H26C 107.3 . . ?
C27B C26B H26C 107.3 . . ?
N5 C26B H26D 107.3 . . ?
C27B C26B H26D 107.3 . . ?
H26C C26B H26D 106.9 . . ?
C28B C27B C32B 120 . . ?
C28B C27B C26B 124.9(13) . . ?
C32B C27B C26B 115.0(13) . . ?
C29B C28B C27B 120 . . ?
C29B C28B H28B 120 . . ?
C27B C28B H28B 120 . . ?
C28B C29B C30B 120 . . ?
C28B C29B H29B 120 . . ?
C30B C29B H29B 120 . . ?
C29B C30B C31B 120 . . ?
C29B C30B H30B 120 . . ?
C31B C30B H30B 120 . . ?
C32B C31B C30B 120 . . ?
C32B C31B H31B 120 . . ?
C30B C31B H31B 120 . . ?
C31B C32B C27B 120 . . ?
C31B C32B H32B 120 . . ?
C27B C32B H32B 120 . . ?



####################################################################### 
# 
# 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__fin19_23
_database_code_depnum_ccdc_archive 'CCDC 2051081'
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT082__fin19_23           
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: Due to poor diffraction quality of the crystals.
;
_vrf_PLAT084__fin19_23           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.35 Report
RESPONSE: Due to poor diffraction quality of the crystals.
;
_vrf_PLAT094__fin19_23           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.26 Report
RESPONSE: Due to the disordered atoms.
;
_vrf_PLAT341__fin19_23           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01255 Ang.  
RESPONSE: Due to poor diffraction quality of the crystals.
;
_vrf_PLAT911__fin19_23           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         77 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT977__fin19_23           
;
PROBLEM: Check Negative Difference Density on H31A             -0.32 eA-3  
RESPONSE: Due to disorder about the phenyl group (C27 < C32)
;
# end Validation Reply Form

_audit_creation_date             2019-08-21T12:38:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C64 H66 Br2 Fe2 N10 O2 P2'
_chemical_formula_weight         1340.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.2987(13)
_cell_length_b                   21.5281(13)
_cell_length_c                   21.0374(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.418(7)
_cell_angle_gamma                90
_cell_volume                     8851.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8616
_cell_measurement_theta_min      3.224
_cell_measurement_theta_max      70.581

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear red'
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.031
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_F_000             2752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0154
1 -1 0 0.0153
-1 0 2 0.1727
1 0 -2 0.175
9 10 0 0.0153
-9 -10 0 0.0272
-3 13 3 0.0468
-3 -9 -8 0.1054


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
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_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.31
_shelx_estimated_absorpt_T_max   0.878

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0581552
_diffrn_orient_matrix_ub_12      -0.0456922
_diffrn_orient_matrix_ub_13      0.0067423
_diffrn_orient_matrix_ub_21      0.0526329
_diffrn_orient_matrix_ub_22      0.0527371
_diffrn_orient_matrix_ub_23      0.0281188
_diffrn_orient_matrix_ub_31      0.0084632
_diffrn_orient_matrix_ub_32      -0.0159082
_diffrn_orient_matrix_ub_33      0.074304
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_number            30025
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         77.265
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.95
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.95
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.95
_reflns_Friedel_coverage         0
_reflns_number_total             8928
_reflns_number_gt                5499
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_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'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     507
_refine_ls_number_restraints     893
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.3509
_refine_ls_wR_factor_gt          0.3224
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.197

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Carbon atoms C13 < C18, C19 < C25, and C26 < C32 modeled as split sites (A 
 and B) each with different SOF values. The SOF for the A and B sites for C13
 < C18 were 0.49:0.51, C19 < C25 was 0.40:0.60, and C26 < C32 was 0.49:0.51.
 To help maintain reasonable ADP values for the disordered sites in the 
 structure, SIMU and RIGU restraints were applied. During the final refinements
 the inconsistent reflections -4 4 4, -1 1 7, 1 3 1, and -5 1 11 were also 
 omitted. 
   
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 -0.034  0.485 -0.023      3261       989 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

  The structure contained a highly disordered interstitial region with 23.5 
  dichloromethane molecules that have been treated as a diffuse contribution
  to the overall scattering without specific atoms positions by PLATON/SQUEEZE.
  The squeezed electron density was not included in the CIF.
  
  References:
  Spek, A.L. (2009). Acta Cryst. D65, 148-155.
  Spek, A.L. (2015). Acta Cryst. C71, 9-18.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.54405(5) 0.58932(4) 0.16442(4) 0.0910(4) Uani 1 1 d . . . . .
Fe1 Fe 0.49448(5) 0.48313(5) 0.15126(5) 0.0719(4) Uani 1 1 d . . . . .
P1 P 0.38521(9) 0.43052(9) 0.21730(8) 0.0706(5) Uani 1 1 d . . . . .
O1 O 0.4292(2) 0.4721(2) 0.1965(2) 0.0758(11) Uani 1 1 d . . . . .
N1 N 0.5954(3) 0.5073(3) 0.4426(3) 0.0789(15) Uani 1 1 d . . . . .
N2 N 0.4983(3) 0.4331(3) 0.4316(2) 0.0742(13) Uani 1 1 d . . . . .
N3 N 0.4228(3) 0.4239(3) 0.2991(3) 0.0757(14) Uani 1 1 d . . . . .
N4 N 0.3683(3) 0.3653(3) 0.1721(3) 0.0748(13) Uani 1 1 d . . . . .
N5 N 0.3048(3) 0.4545(3) 0.1908(3) 0.0842(15) Uani 1 1 d . . . . .
C1 C 0.6010(4) 0.4785(4) 0.5008(3) 0.0811(18) Uani 1 1 d . . . . .
C2 C 0.6446(4) 0.5450(5) 0.4448(4) 0.098(2) Uani 1 1 d . . . . .
H2 H 0.641968 0.564839 0.403446 0.118 Uiso 1 1 calc R U . . .
C3 C 0.7019(5) 0.5569(5) 0.5079(4) 0.105(3) Uani 1 1 d . . . . .
H3 H 0.73604 0.585979 0.509505 0.126 Uiso 1 1 calc R U . . .
C4 C 0.7067(5) 0.5260(5) 0.5651(5) 0.106(3) Uani 1 1 d . . . . .
H4 H 0.745724 0.532115 0.606976 0.128 Uiso 1 1 calc R U . . .
C5 C 0.6571(4) 0.4864(4) 0.5643(4) 0.090(2) Uani 1 1 d . . . . .
H5 H 0.66 0.464995 0.604916 0.108 Uiso 1 1 calc R U . . .
C6 C 0.5437(4) 0.4369(4) 0.4928(3) 0.0783(17) Uani 1 1 d . . . . .
H6 H 0.540875 0.414505 0.530472 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4390(4) 0.3913(4) 0.4128(3) 0.0786(17) Uani 1 1 d . . . . .
C8 C 0.4003(4) 0.3878(4) 0.3433(4) 0.0768(16) Uani 1 1 d . . . . .
C9 C 0.3421(4) 0.3503(5) 0.3200(4) 0.098(2) Uani 1 1 d . . . . .
H9 H 0.314307 0.347323 0.27192 0.118 Uiso 1 1 calc R U . . .
C10 C 0.3253(5) 0.3174(5) 0.3679(5) 0.102(2) Uani 1 1 d . . . . .
H10 H 0.28473 0.293154 0.352137 0.123 Uiso 1 1 calc R U . . .
C11 C 0.3666(5) 0.3193(5) 0.4384(4) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.356192 0.294847 0.470604 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4236(5) 0.3580(4) 0.4603(4) 0.093(2) Uani 1 1 d . . . . .
H12 H 0.451941 0.361444 0.508283 0.112 Uiso 1 1 calc R U . . .
C13A C 0.3031(11) 0.3797(11) 0.1117(12) 0.086(4) Uani 0.492(19) 1 d D U P A 1
H13A H 0.313847 0.411696 0.083061 0.103 Uiso 0.492(19) 1 calc R U P A 1
C14A C 0.2635(10) 0.3280(13) 0.0631(13) 0.095(5) Uani 0.492(19) 1 d D U P A 1
H14A H 0.292732 0.310964 0.040588 0.114 Uiso 0.492(19) 1 calc R U P A 1
H14B H 0.256398 0.294294 0.091596 0.114 Uiso 0.492(19) 1 calc R U P A 1
C15A C 0.1949(14) 0.3440(17) 0.0070(16) 0.102(4) Uani 0.492(19) 1 d D U P A 1
H15A H 0.201788 0.365999 -0.031075 0.123 Uiso 0.492(19) 1 calc R U P A 1
H15B H 0.169208 0.305274 -0.012189 0.123 Uiso 0.492(19) 1 calc R U P A 1
C16A C 0.1542(9) 0.3842(11) 0.0348(11) 0.099(4) Uani 0.492(19) 1 d D U P A 1
H16A H 0.132758 0.35711 0.058552 0.119 Uiso 0.492(19) 1 calc R U P A 1
H16B H 0.116711 0.403604 -0.005004 0.119 Uiso 0.492(19) 1 calc R U P A 1
C17A C 0.1925(14) 0.4350(17) 0.0842(16) 0.094(5) Uani 0.492(19) 1 d D U P A 1
H17A H 0.204811 0.468183 0.058663 0.112 Uiso 0.492(19) 1 calc R U P A 1
H17B H 0.162994 0.453367 0.105656 0.112 Uiso 0.492(19) 1 calc R U P A 1
C18A C 0.2563(8) 0.4089(10) 0.1397(11) 0.090(4) Uani 0.492(19) 1 d D U P A 1
H18A H 0.242755 0.376787 0.16617 0.108 Uiso 0.492(19) 1 calc R U P A 1
C13B C 0.2956(13) 0.3635(9) 0.1240(10) 0.088(5) Uani 0.508(19) 1 d D U P A 2
H13B H 0.270116 0.340087 0.14737 0.105 Uiso 0.508(19) 1 calc R U P A 2
C14B C 0.2826(12) 0.3311(15) 0.0559(12) 0.105(5) Uani 0.508(19) 1 d D U P A 2
H14C H 0.311357 0.348834 0.033218 0.126 Uiso 0.508(19) 1 calc R U P A 2
H14D H 0.291651 0.285916 0.062707 0.126 Uiso 0.508(19) 1 calc R U P A 2
C15B C 0.2077(14) 0.3437(14) 0.0140(16) 0.102(5) Uani 0.508(19) 1 d D U P A 2
H15C H 0.198491 0.33099 -0.034097 0.123 Uiso 0.508(19) 1 calc R U P A 2
H15D H 0.182088 0.314526 0.031165 0.123 Uiso 0.508(19) 1 calc R U P A 2
C16B C 0.1745(10) 0.4061(10) 0.0091(11) 0.103(5) Uani 0.508(19) 1 d D U P A 2
H16C H 0.18631 0.432863 -0.022857 0.124 Uiso 0.508(19) 1 calc R U P A 2
H16D H 0.12416 0.400797 -0.010792 0.124 Uiso 0.508(19) 1 calc R U P A 2
C17B C 0.1962(14) 0.4379(18) 0.0780(16) 0.097(5) Uani 0.508(19) 1 d D U P A 2
H17C H 0.171265 0.420103 0.104681 0.117 Uiso 0.508(19) 1 calc R U P A 2
H17D H 0.185604 0.482812 0.071339 0.117 Uiso 0.508(19) 1 calc R U P A 2
C18B C 0.2725(9) 0.4285(8) 0.1171(9) 0.085(4) Uani 0.508(19) 1 d D U P A 2
H18B H 0.295166 0.45027 0.089886 0.101 Uiso 0.508(19) 1 calc R U P A 2
C19A C 0.3965(8) 0.3023(9) 0.2050(7) 0.073(4) Uani 0.405(13) 1 d . . P A 1
H19A H 0.431397 0.309192 0.252399 0.087 Uiso 0.405(13) 1 calc R U P A 1
H19B H 0.358902 0.277709 0.208825 0.087 Uiso 0.405(13) 1 calc R U P A 1
C20A C 0.4269(9) 0.2671(7) 0.1658(9) 0.074(6) Uani 0.405(13) 1 d G . P A 1
C21A C 0.4564(10) 0.2901(6) 0.1223(9) 0.101(6) Uani 0.405(13) 1 d G . P A 1
H21A H 0.458369 0.333678 0.116045 0.122 Uiso 0.405(13) 1 calc R U P A 1
C22A C 0.4829(11) 0.2495(8) 0.0879(9) 0.119(8) Uani 0.405(13) 1 d G . P A 1
H22A H 0.502986 0.265213 0.0582 0.142 Uiso 0.405(13) 1 calc R U P A 1
C23A C 0.4799(15) 0.1857(8) 0.0970(12) 0.100(7) Uani 0.405(13) 1 d G . P A 1
H23A H 0.49804 0.157941 0.073551 0.12 Uiso 0.405(13) 1 calc R U P A 1
C24A C 0.4505(13) 0.1627(6) 0.1405(11) 0.114(9) Uani 0.405(13) 1 d G . P A 1
H24A H 0.448477 0.119134 0.146748 0.137 Uiso 0.405(13) 1 calc R U P A 1
C25A C 0.4240(7) 0.2034(7) 0.1749(7) 0.085(5) Uani 0.405(13) 1 d G . P A 1
H25A H 0.40386 0.187598 0.204594 0.102 Uiso 0.405(13) 1 calc R U P A 1
C19B C 0.4233(7) 0.3375(7) 0.1546(7) 0.092(4) Uani 0.595(13) 1 d . . P A 2
H19C H 0.418312 0.353911 0.108935 0.111 Uiso 0.595(13) 1 calc R U P A 2
H19D H 0.467716 0.352489 0.189047 0.111 Uiso 0.595(13) 1 calc R U P A 2
C20B C 0.4265(7) 0.2704(4) 0.1520(8) 0.091(5) Uani 0.595(13) 1 d G . P A 2
C21B C 0.4655(6) 0.2451(5) 0.1188(7) 0.099(4) Uani 0.595(13) 1 d G . P A 2
H21B H 0.486314 0.271485 0.096638 0.119 Uiso 0.595(13) 1 calc R U P A 2
C22B C 0.4739(8) 0.1811(6) 0.1181(9) 0.116(6) Uani 0.595(13) 1 d G . P A 2
H22B H 0.500528 0.16377 0.095457 0.139 Uiso 0.595(13) 1 calc R U P A 2
C23B C 0.4434(10) 0.1425(4) 0.1506(11) 0.128(6) Uani 0.595(13) 1 d G . P A 2
H23B H 0.449196 0.098739 0.150098 0.153 Uiso 0.595(13) 1 calc R U P A 2
C24B C 0.4045(8) 0.1678(5) 0.1837(8) 0.138(6) Uani 0.595(13) 1 d G . P A 2
H24B H 0.38365 0.141423 0.205919 0.166 Uiso 0.595(13) 1 calc R U P A 2
C25B C 0.3960(7) 0.2318(6) 0.1844(7) 0.108(5) Uani 0.595(13) 1 d G . P A 2
H25B H 0.369435 0.249139 0.207101 0.129 Uiso 0.595(13) 1 calc R U P A 2
C26A C 0.2801(9) 0.4852(9) 0.2394(9) 0.099(3) Uani 0.537(8) 1 d . U P A 1
H26A H 0.251964 0.455261 0.25232 0.119 Uiso 0.537(8) 1 calc R U P A 1
H26B H 0.320164 0.496089 0.282147 0.119 Uiso 0.537(8) 1 calc R U P A 1
C27A C 0.2395(6) 0.5418(6) 0.2122(8) 0.111(3) Uani 0.537(8) 1 d G U P A 1
C28A C 0.2633(5) 0.5887(6) 0.1820(8) 0.113(4) Uani 0.537(8) 1 d G U P A 1
H28A H 0.308019 0.586118 0.1825 0.136 Uiso 0.537(8) 1 calc R U P A 1
C29A C 0.2217(7) 0.6392(6) 0.1512(8) 0.133(5) Uani 0.537(8) 1 d G U P A 1
H29A H 0.238032 0.671205 0.130612 0.16 Uiso 0.537(8) 1 calc R U P A 1
C30A C 0.1563(6) 0.6429(6) 0.1505(8) 0.139(5) Uani 0.537(8) 1 d G U P A 1
H30A H 0.127912 0.677477 0.129484 0.167 Uiso 0.537(8) 1 calc R U P A 1
C31A C 0.1325(5) 0.5961(7) 0.1807(8) 0.139(5) Uani 0.537(8) 1 d G U P A 1
H31A H 0.087777 0.598661 0.180243 0.167 Uiso 0.537(8) 1 calc R U P A 1
C32A C 0.1741(7) 0.5456(6) 0.2115(8) 0.119(3) Uani 0.537(8) 1 d G U P A 1
H32A H 0.157763 0.513572 0.232131 0.143 Uiso 0.537(8) 1 calc R U P A 1
C26B C 0.2925(10) 0.5169(10) 0.1961(10) 0.095(4) Uani 0.463(8) 1 d . U P A 2
H26C H 0.287997 0.536873 0.152114 0.114 Uiso 0.463(8) 1 calc R U P A 2
H26D H 0.334028 0.534543 0.232928 0.114 Uiso 0.463(8) 1 calc R U P A 2
C27B C 0.2307(7) 0.5376(8) 0.2115(9) 0.112(4) Uani 0.463(8) 1 d G U P A 2
C28B C 0.2034(9) 0.5973(7) 0.1993(10) 0.131(4) Uani 0.463(8) 1 d G U P A 2
H28B H 0.222043 0.627638 0.17899 0.158 Uiso 0.463(8) 1 calc R U P A 2
C29B C 0.1490(9) 0.6125(7) 0.2170(10) 0.141(5) Uani 0.463(8) 1 d G U P A 2
H29B H 0.130361 0.653264 0.208655 0.169 Uiso 0.463(8) 1 calc R U P A 2
C30B C 0.1217(8) 0.5681(8) 0.2468(10) 0.141(5) Uani 0.463(8) 1 d G U P A 2
H30B H 0.084519 0.578497 0.258799 0.17 Uiso 0.463(8) 1 calc R U P A 2
C31B C 0.1490(8) 0.5085(7) 0.2589(10) 0.135(5) Uani 0.463(8) 1 d G U P A 2
H31B H 0.130358 0.478104 0.279278 0.162 Uiso 0.463(8) 1 calc R U P A 2
C32B C 0.2034(8) 0.4932(6) 0.2413(9) 0.115(4) Uani 0.463(8) 1 d G U P A 2
H32B H 0.22204 0.452477 0.249613 0.138 Uiso 0.463(8) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Fe1 2.4869(15) . ?
Fe1 O1 1.986(5) . ?
Fe1 N3 2.088(6) 2_655 ?
Fe1 N2 2.107(5) 2_655 ?
Fe1 N1 2.198(6) 2_655 ?
P1 O1 1.483(5) . ?
P1 N3 1.590(5) . ?
P1 N4 1.653(6) . ?
P1 N5 1.658(6) . ?
N1 C2 1.312(10) . ?
N1 C1 1.336(9) . ?
N2 C6 1.268(9) . ?
N2 C7 1.471(10) . ?
N3 C8 1.434(9) . ?
N4 C13B 1.48(2) . ?
N4 C19B 1.486(15) . ?
N4 C13A 1.49(2) . ?
N4 C19A 1.532(19) . ?
N5 C26B 1.38(2) . ?
N5 C26A 1.479(16) . ?
N5 C18A 1.519(18) . ?
N5 C18B 1.530(17) . ?
C1 C5 1.405(10) . ?
C1 C6 1.468(11) . ?
C2 C3 1.425(11) . ?
C2 H2 0.95 . ?
C3 C4 1.342(13) . ?
C3 H3 0.95 . ?
C4 C5 1.353(13) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.364(9) . ?
C7 C12 1.372(10) . ?
C8 C9 1.394(11) . ?
C9 C10 1.390(11) . ?
C9 H9 0.95 . ?
C10 C11 1.393(12) . ?
C10 H10 0.95 . ?
C11 C12 1.393(13) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13A C18A 1.482(18) . ?
C13A C14A 1.520(18) . ?
C13A H13A 1 . ?
C14A C15A 1.510(18) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C15A C16A 1.50(2) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A C17A 1.51(2) . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
C17A C18A 1.506(19) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C18A H18A 1 . ?
C13B C18B 1.472(18) . ?
C13B C14B 1.518(18) . ?
C13B H13B 1 . ?
C14B C15B 1.509(17) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C15B C16B 1.503(19) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B C17B 1.50(2) . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C17B C18B 1.516(19) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B H18B 1 . ?
C19A C20A 1.450(19) . ?
C19A H19A 0.99 . ?
C19A H19B 0.99 . ?
C20A C21A 1.39 . ?
C20A C25A 1.39 . ?
C21A C22A 1.39 . ?
C21A H21A 0.95 . ?
C22A C23A 1.39 . ?
C22A H22A 0.95 . ?
C23A C24A 1.39 . ?
C23A H23A 0.95 . ?
C24A C25A 1.39 . ?
C24A H24A 0.95 . ?
C25A H25A 0.95 . ?
C19B C20B 1.447(17) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B C21B 1.39 . ?
C20B C25B 1.39 . ?
C21B C22B 1.39 . ?
C21B H21B 0.95 . ?
C22B C23B 1.39 . ?
C22B H22B 0.95 . ?
C23B C24B 1.39 . ?
C23B H23B 0.95 . ?
C24B C25B 1.39 . ?
C24B H24B 0.95 . ?
C25B H25B 0.95 . ?
C26A C27A 1.47(2) . ?
C26A H26A 0.99 . ?
C26A H26B 0.99 . ?
C27A C28A 1.39 . ?
C27A C32A 1.39 . ?
C28A C29A 1.39 . ?
C28A H28A 0.95 . ?
C29A C30A 1.39 . ?
C29A H29A 0.95 . ?
C30A C31A 1.39 . ?
C30A H30A 0.95 . ?
C31A C32A 1.39 . ?
C31A H31A 0.95 . ?
C32A H32A 0.95 . ?
C26B C27B 1.54(2) . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.39 . ?
C27B C32B 1.39 . ?
C28B C29B 1.39 . ?
C28B H28B 0.95 . ?
C29B C30B 1.39 . ?
C29B H29B 0.95 . ?
C30B C31B 1.39 . ?
C30B H30B 0.95 . ?
C31B C32B 1.39 . ?
C31B H31B 0.95 . ?
C32B H32B 0.95 . ?

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 N3 107.4(2) . 2_655 ?
O1 Fe1 N2 129.1(2) . 2_655 ?
N3 Fe1 N2 77.1(2) 2_655 2_655 ?
O1 Fe1 N1 86.1(2) . 2_655 ?
N3 Fe1 N1 148.7(2) 2_655 2_655 ?
N2 Fe1 N1 72.6(2) 2_655 2_655 ?
O1 Fe1 Br1 113.79(15) . . ?
N3 Fe1 Br1 105.59(18) 2_655 . ?
N2 Fe1 Br1 113.27(17) 2_655 . ?
N1 Fe1 Br1 93.59(17) 2_655 . ?
O1 P1 N3 105.5(3) . . ?
O1 P1 N4 111.3(3) . . ?
N3 P1 N4 116.6(3) . . ?
O1 P1 N5 113.7(3) . . ?
N3 P1 N5 113.6(3) . . ?
N4 P1 N5 96.4(3) . . ?
P1 O1 Fe1 149.2(3) . . ?
C2 N1 C1 118.5(7) . . ?
C2 N1 Fe1 125.2(5) . 2_655 ?
C1 N1 Fe1 116.2(5) . 2_655 ?
C6 N2 C7 122.7(6) . . ?
C6 N2 Fe1 122.0(5) . 2_655 ?
C7 N2 Fe1 115.3(4) . 2_655 ?
C8 N3 P1 126.7(5) . . ?
C8 N3 Fe1 116.1(4) . 2_655 ?
P1 N3 Fe1 116.7(3) . 2_655 ?
C13B N4 C19B 122.3(10) . . ?
C13A N4 C19A 129.2(11) . . ?
C13B N4 P1 110.3(7) . . ?
C19B N4 P1 118.1(6) . . ?
C13A N4 P1 103.3(8) . . ?
C19A N4 P1 122.4(6) . . ?
C26A N5 C18A 116.8(11) . . ?
C26B N5 C18B 114.5(11) . . ?
C26B N5 P1 118.6(9) . . ?
C26A N5 P1 120.7(8) . . ?
C18A N5 P1 110.9(7) . . ?
C18B N5 P1 102.4(7) . . ?
N1 C1 C5 123.2(8) . . ?
N1 C1 C6 114.3(6) . . ?
C5 C1 C6 122.5(7) . . ?
N1 C2 C3 121.3(8) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.4(8) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C1 116.9(8) . . ?
C4 C5 H5 121.5 . . ?
C1 C5 H5 121.5 . . ?
N2 C6 C1 114.8(6) . . ?
N2 C6 H6 122.6 . . ?
C1 C6 H6 122.6 . . ?
C8 C7 C12 122.3(7) . . ?
C8 C7 N2 114.3(6) . . ?
C12 C7 N2 123.4(6) . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 N3 116.7(6) . . ?
C9 C8 N3 124.4(6) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 117.9(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C7 C12 C11 120.1(8) . . ?
C7 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C18A C13A N4 107.1(16) . . ?
C18A C13A C14A 107.2(18) . . ?
N4 C13A C14A 120.0(18) . . ?
C18A C13A H13A 107.3 . . ?
N4 C13A H13A 107.3 . . ?
C14A C13A H13A 107.3 . . ?
C15A C14A C13A 118(2) . . ?
C15A C14A H14A 107.9 . . ?
C13A C14A H14A 107.9 . . ?
C15A C14A H14B 107.9 . . ?
C13A C14A H14B 107.9 . . ?
H14A C14A H14B 107.2 . . ?
C16A C15A C14A 111(2) . . ?
C16A C15A H15A 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C16A C15A H15B 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 108 . . ?
C15A C16A C17A 117(2) . . ?
C15A C16A H16A 108.1 . . ?
C17A C16A H16A 108.1 . . ?
C15A C16A H16B 108.1 . . ?
C17A C16A H16B 108.1 . . ?
H16A C16A H16B 107.3 . . ?
C18A C17A C16A 110(2) . . ?
C18A C17A H17A 109.7 . . ?
C16A C17A H17A 109.7 . . ?
C18A C17A H17B 109.7 . . ?
C16A C17A H17B 109.7 . . ?
H17A C17A H17B 108.2 . . ?
C13A C18A C17A 113(2) . . ?
C13A C18A N5 100.4(14) . . ?
C17A C18A N5 117.2(16) . . ?
C13A C18A H18A 108.5 . . ?
C17A C18A H18A 108.5 . . ?
N5 C18A H18A 108.5 . . ?
C18B C13B N4 105.0(16) . . ?
C18B C13B C14B 115(2) . . ?
N4 C13B C14B 114.1(19) . . ?
C18B C13B H13B 107.6 . . ?
N4 C13B H13B 107.6 . . ?
C14B C13B H13B 107.6 . . ?
C15B C14B C13B 103(2) . . ?
C15B C14B H14C 111.2 . . ?
C13B C14B H14C 111.2 . . ?
C15B C14B H14D 111.2 . . ?
C13B C14B H14D 111.2 . . ?
H14C C14B H14D 109.1 . . ?
C16B C15B C14B 124(2) . . ?
C16B C15B H15C 106.3 . . ?
C14B C15B H15C 106.3 . . ?
C16B C15B H15D 106.3 . . ?
C14B C15B H15D 106.3 . . ?
H15C C15B H15D 106.4 . . ?
C17B C16B C15B 113(2) . . ?
C17B C16B H16C 109.1 . . ?
C15B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C15B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
C16B C17B C18B 108(2) . . ?
C16B C17B H17C 110 . . ?
C18B C17B H17C 110 . . ?
C16B C17B H17D 110 . . ?
C18B C17B H17D 110 . . ?
H17C C17B H17D 108.4 . . ?
C13B C18B C17B 115(2) . . ?
C13B C18B N5 104.5(13) . . ?
C17B C18B N5 117.0(15) . . ?
C13B C18B H18B 106.5 . . ?
C17B C18B H18B 106.5 . . ?
N5 C18B H18B 106.5 . . ?
C20A C19A N4 113.0(12) . . ?
C20A C19A H19A 109 . . ?
N4 C19A H19A 109 . . ?
C20A C19A H19B 109 . . ?
N4 C19A H19B 109 . . ?
H19A C19A H19B 107.8 . . ?
C21A C20A C25A 120 . . ?
C21A C20A C19A 127.5(12) . . ?
C25A C20A C19A 112.5(12) . . ?
C22A C21A C20A 120 . . ?
C22A C21A H21A 120 . . ?
C20A C21A H21A 120 . . ?
C23A C22A C21A 120 . . ?
C23A C22A H22A 120 . . ?
C21A C22A H22A 120 . . ?
C22A C23A C24A 120 . . ?
C22A C23A H23A 120 . . ?
C24A C23A H23A 120 . . ?
C25A C24A C23A 120 . . ?
C25A C24A H24A 120 . . ?
C23A C24A H24A 120 . . ?
C24A C25A C20A 120 . . ?
C24A C25A H25A 120 . . ?
C20A C25A H25A 120 . . ?
C20B C19B N4 117.8(12) . . ?
C20B C19B H19C 107.9 . . ?
N4 C19B H19C 107.9 . . ?
C20B C19B H19D 107.9 . . ?
N4 C19B H19D 107.9 . . ?
H19C C19B H19D 107.2 . . ?
C21B C20B C25B 120 . . ?
C21B C20B C19B 117.3(10) . . ?
C25B C20B C19B 122.6(10) . . ?
C22B C21B C20B 120 . . ?
C22B C21B H21B 120 . . ?
C20B C21B H21B 120 . . ?
C21B C22B C23B 120 . . ?
C21B C22B H22B 120 . . ?
C23B C22B H22B 120 . . ?
C22B C23B C24B 120 . . ?
C22B C23B H23B 120 . . ?
C24B C23B H23B 120 . . ?
C25B C24B C23B 120 . . ?
C25B C24B H24B 120 . . ?
C23B C24B H24B 120 . . ?
C24B C25B C20B 120 . . ?
C24B C25B H25B 120 . . ?
C20B C25B H25B 120 . . ?
C27A C26A N5 114.6(14) . . ?
C27A C26A H26A 108.6 . . ?
N5 C26A H26A 108.6 . . ?
C27A C26A H26B 108.6 . . ?
N5 C26A H26B 108.6 . . ?
H26A C26A H26B 107.6 . . ?
C28A C27A C32A 120 . . ?
C28A C27A C26A 120.8(11) . . ?
C32A C27A C26A 118.9(11) . . ?
C29A C28A C27A 120 . . ?
C29A C28A H28A 120 . . ?
C27A C28A H28A 120 . . ?
C28A C29A C30A 120 . . ?
C28A C29A H29A 120 . . ?
C30A C29A H29A 120 . . ?
C29A C30A C31A 120 . . ?
C29A C30A H30A 120 . . ?
C31A C30A H30A 120 . . ?
C32A C31A C30A 120 . . ?
C32A C31A H31A 120 . . ?
C30A C31A H31A 120 . . ?
C31A C32A C27A 120 . . ?
C31A C32A H32A 120 . . ?
C27A C32A H32A 120 . . ?
N5 C26B C27B 120.2(17) . . ?
N5 C26B H26C 107.3 . . ?
C27B C26B H26C 107.3 . . ?
N5 C26B H26D 107.3 . . ?
C27B C26B H26D 107.3 . . ?
H26C C26B H26D 106.9 . . ?
C28B C27B C32B 120 . . ?
C28B C27B C26B 123.9(13) . . ?
C32B C27B C26B 116.1(13) . . ?
C29B C28B C27B 120 . . ?
C29B C28B H28B 120 . . ?
C27B C28B H28B 120 . . ?
C28B C29B C30B 120 . . ?
C28B C29B H29B 120 . . ?
C30B C29B H29B 120 . . ?
C29B C30B C31B 120 . . ?
C29B C30B H30B 120 . . ?
C31B C30B H30B 120 . . ?
C32B C31B C30B 120 . . ?
C32B C31B H31B 120 . . ?
C30B C31B H31B 120 . . ?
C31B C32B C27B 120 . . ?
C31B C32B H32B 120 . . ?
C27B C32B H32B 120 . . ?




# END of CIF
