# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_jg407
_database_code_depnum_ccdc_archive 'CCDC 2072191'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2021-03-22 deposited with the CCDC.	2021-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H80 B8 Co4 Cs Fe4 N60, 14(C2 H3 N), H2 O'
_chemical_formula_sum            'C112 H124 B8 Co4 Cs Fe4 N74 O'
_chemical_formula_weight         3201.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 B8 Fe4 Co4 N40 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3510 0.8700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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 0.0060 0.0030 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.0255(2)
_cell_length_b                   22.6715(2)
_cell_length_c                   27.0718(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14745.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43648
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1990
_cell_measurement_theta_min      1.6190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6516
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'recrystallization from solvent'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            246364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.755
_diffrn_reflns_theta_max         25.845
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00 110.00   1.00    1.00    --   30.00  20.00   0.00  120
  2  ω    -10.00 110.00   1.00    1.00    --   30.00  20.00 120.00  120
  3  ω    -10.00 110.00   1.00    1.00    --   30.00  20.00 240.00  120
  4  ω    -13.00  48.00   1.00    2.00    --   15.86 -40.00 -96.82   61
  5  ω    -73.00  48.00   1.00    2.00    --   15.86 -40.00  41.08  121
  6  ω     -8.00  48.00   1.00    2.00    --   15.86 -40.00 117.34   56
  7  ω    -25.00  51.00   1.00    2.00    --   15.86  39.00 117.33   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200993000
_diffrn_orient_matrix_UB_12      -0.0183876000
_diffrn_orient_matrix_UB_13      -0.0077599000
_diffrn_orient_matrix_UB_21      0.0088051000
_diffrn_orient_matrix_UB_22      -0.0032576000
_diffrn_orient_matrix_UB_23      0.0233646000
_diffrn_orient_matrix_UB_31      -0.0173310000
_diffrn_orient_matrix_UB_32      -0.0230050000
_diffrn_orient_matrix_UB_33      0.0029057000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67138
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13742
_reflns_number_total             16882
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.81
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.651
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         16882
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+58.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Fe1, Co1}
{Fe2, Co2}
{Fe3, Co3}
{C1, N1}
{N4, C4}
{N5, C5}
{N7, C7}
{N8, C8}
{N10, C10}
{N11, C11}
{N2, C2}
{N12, C12}
{N6, C6}
{N3, C3}
{N9, C9}
{Co4, Fe4}
3. Restrained distances
 N700-C700 \\sim N701-C702
 with sigma of 0.02
 C700-C701 \\sim C702-C703
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N500 \\sim N501: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C9) = Uanis(N9)
Uanis(C3) = Uanis(N3)
Uanis(C6) = Uanis(N6)
Uanis(C12) = Uanis(N12)
Uanis(C10) = Uanis(N10)
Uanis(C8) = Uanis(N8)
Uanis(C7) = Uanis(N7)
Uanis(C5) = Uanis(N5)
Uanis(C4) = Uanis(N4)
Uanis(C2) = Uanis(N2)
Uanis(C11) = Uanis(N11)
Uanis(C1) = Uanis(N1)
Uanis(N4) = Uanis(C4)
Uanis(N5) = Uanis(C5)
Uanis(N7) = Uanis(C7)
Uanis(N8) = Uanis(C8)
Uanis(N10) = Uanis(C10)
Uanis(N11) = Uanis(C11)
Uanis(N2) = Uanis(C2)
Uanis(N12) = Uanis(C12)
Uanis(N6) = Uanis(C6)
Uanis(N3) = Uanis(C3)
Uanis(N9) = Uanis(C9)
Uanis(Fe1) = Uanis(Co1)
Uanis(Co3) = Uanis(Fe3)
Uanis(Fe3) = Uanis(Co3)
Uanis(Fe2) = Uanis(Co2)
Uanis(Fe4) = Uanis(Co4)
Uanis(Co4) = Uanis(Fe4)
5. Rigid body (RIGU) restrains
 N701, C702, C703
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N700, C700, C701
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Co1(0.5) Co2(0.5) Co3(0.5) Co4(0.5) Fe4(0.5) Fe1(0.5) Fe2(0.5)
 Fe3(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.5) N6(0.5) N7(0.5) N8(0.5)
 N9(0.5) N10(0.5) N11(0.5) N12(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5)
 C6(0.5) C7(0.5) C8(0.5) C9(0.5) C10(0.5) C11(0.5) C12(0.5) N500(0.5) N501(0.5)
 N700(0.5) C700(0.5) C701(0.5) H70A(0.5) H70B(0.5) H70C(0.5) N701(0.5)
 C702(0.5) C703(0.5) H70D(0.5) H70E(0.5) H70F(0.5) O02O(0.5)
7.a Ternary CH refined with riding coordinates:
 B1A(H1AA), B1B(H1BA), B1C(H1CA), B1D(H1DA)
7.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
  C7B(H7B), C8B(H8B), C9B(H9B), C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C),
 C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C9C(H9C), C1D(H1D), C2D(H2D), C3D(H3D),
  C4D(H4D), C5D(H5D), C6D(H6D), C7D(H7D), C8D(H8D), C9D(H9D)
7.c Idealised Me refined as rotating group:
 C501(H50A,H50B,H50C), C601(H60A,H60B,H60C), C401(H40A,H40B,H40C), C101(H10A,
 H10B,H10C), C201(H20A,H20B,H20C), C701(H70A,H70B,H70C), C301(H30A,H30B,H30C),
 C703(H70D,H70E,H70F)
;
_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
Cs1 Cs 0.500000 0.500000 0.500000 0.03072(9) Uani 1 2 d S T P . .
Co1 Co 0.40920(2) 0.42274(2) 0.62210(2) 0.02460(12) Uani 0.5 1 d . . . A 2
Co2 Co 0.54888(2) 0.58610(2) 0.63710(2) 0.02418(12) Uani 0.5 1 d . . . A 2
Co3 Co 0.67709(2) 0.47510(2) 0.52353(2) 0.02579(13) Uani 0.5 1 d . . . A 2
Co4 Co 0.53585(2) 0.31410(2) 0.50917(2) 0.02268(12) Uani 0.5 1 d . . . A 2
Fe4 Fe 0.53585(2) 0.31410(2) 0.50917(2) 0.02268(12) Uani 0.5 1 d . . . A 1
Fe1 Fe 0.40920(2) 0.42274(2) 0.62210(2) 0.02460(12) Uani 0.5 1 d . . . A 1
Fe2 Fe 0.54888(2) 0.58610(2) 0.63710(2) 0.02418(12) Uani 0.5 1 d . . . A 1
Fe3 Fe 0.67709(2) 0.47510(2) 0.52353(2) 0.02579(13) Uani 0.5 1 d . . . A 1
N1 N 0.46259(15) 0.48579(16) 0.62742(13) 0.0262(7) Uani 0.5 1 d . . . A 2
N2 N 0.45786(14) 0.38156(15) 0.57783(13) 0.0243(7) Uani 0.5 1 d . . . A 2
N3 N 0.37486(14) 0.46103(15) 0.56670(14) 0.0265(7) Uani 0.5 1 d . . . A 2
N4 N 0.49545(16) 0.52226(17) 0.63084(13) 0.0280(8) Uani 0.5 1 d . . . A 2
N5 N 0.60076(15) 0.54422(15) 0.59458(14) 0.0267(7) Uani 0.5 1 d . . . A 2
N6 N 0.48383(14) 0.37553(15) 0.41951(13) 0.0237(7) Uani 0.5 1 d . . . A 2
N7 N 0.62984(15) 0.51907(16) 0.56924(15) 0.0280(8) Uani 0.5 1 d . . . A 2
N8 N 0.62154(15) 0.41355(16) 0.51883(14) 0.0273(7) Uani 0.5 1 d . . . A 2
N9 N 0.35584(14) 0.48395(15) 0.53254(15) 0.0275(8) Uani 0.5 1 d . . . A 2
N10 N 0.58955(14) 0.37553(15) 0.51470(13) 0.0256(7) Uani 0.5 1 d . . . A 2
N11 N 0.48712(14) 0.35624(15) 0.55180(14) 0.0243(7) Uani 0.5 1 d . . . A 2
N12 N 0.50391(14) 0.35222(14) 0.45299(13) 0.0232(7) Uani 0.5 1 d . . . A 2
C1 C 0.46259(15) 0.48579(16) 0.62742(13) 0.0262(7) Uani 0.5 1 d . . . A 1
C2 C 0.45786(14) 0.38156(15) 0.57783(13) 0.0243(7) Uani 0.5 1 d . . . A 1
C3 C 0.37486(14) 0.46103(15) 0.56670(14) 0.0265(7) Uani 0.5 1 d . . . A 1
C4 C 0.49545(16) 0.52226(17) 0.63084(13) 0.0280(8) Uani 0.5 1 d . . . A 1
C5 C 0.60076(15) 0.54422(15) 0.59458(14) 0.0267(7) Uani 0.5 1 d . . . A 1
C6 C 0.48383(14) 0.37553(15) 0.41951(13) 0.0237(7) Uani 0.5 1 d . . . A 1
C7 C 0.62984(15) 0.51907(16) 0.56924(15) 0.0280(8) Uani 0.5 1 d . . . A 1
C8 C 0.62154(15) 0.41355(16) 0.51883(14) 0.0273(7) Uani 0.5 1 d . . . A 1
C9 C 0.35584(14) 0.48395(15) 0.53254(15) 0.0275(8) Uani 0.5 1 d . . . A 1
C10 C 0.58955(14) 0.37553(15) 0.51470(13) 0.0256(7) Uani 0.5 1 d . . . A 1
C11 C 0.48712(14) 0.35624(15) 0.55180(14) 0.0243(7) Uani 0.5 1 d . . . A 1
C12 C 0.50391(14) 0.35222(14) 0.45299(13) 0.0232(7) Uani 0.5 1 d . . . A 1
N1A N 0.44395(16) 0.38312(16) 0.67963(14) 0.0342(8) Uani 1 1 d . . . . .
N2A N 0.41204(17) 0.35861(17) 0.71588(14) 0.0393(9) Uani 1 1 d . . . . .
N3A N 0.35798(16) 0.46165(16) 0.66981(14) 0.0335(8) Uani 1 1 d . . . . .
N4A N 0.33468(18) 0.42988(17) 0.70732(15) 0.0403(9) Uani 1 1 d . . . . .
N5A N 0.35396(15) 0.35722(15) 0.61973(13) 0.0318(8) Uani 1 1 d . . . . .
N6A N 0.33227(16) 0.33451(16) 0.66252(15) 0.0365(8) Uani 1 1 d . . . . .
C1A C 0.4968(2) 0.3725(2) 0.6915(2) 0.0428(11) Uani 1 1 d . . . . .
H1A H 0.528149 0.384655 0.672664 0.051 Uiso 1 1 calc R . . . .
C2A C 0.4995(3) 0.3412(2) 0.7356(2) 0.0566(15) Uani 1 1 d . . . . .
H2A H 0.531997 0.328319 0.752448 0.068 Uiso 1 1 calc R . . . .
C3A C 0.4452(3) 0.3329(2) 0.7494(2) 0.0560(15) Uani 1 1 d . . . . .
H3A H 0.433083 0.312293 0.777960 0.067 Uiso 1 1 calc R . . . .
C4A C 0.3385(2) 0.5157(2) 0.67334(18) 0.0434(11) Uani 1 1 d . . . . .
H4A H 0.348357 0.547268 0.652009 0.052 Uiso 1 1 calc R . . . .
C5A C 0.3014(3) 0.5203(3) 0.7125(2) 0.0559(14) Uani 1 1 d . . . . .
H5A H 0.281153 0.554061 0.722835 0.067 Uiso 1 1 calc R . . . .
C6A C 0.3008(3) 0.4645(2) 0.7331(2) 0.0536(14) Uani 1 1 d . . . . .
H6A H 0.279607 0.452897 0.761116 0.064 Uiso 1 1 calc R . . . .
C7A C 0.33328(19) 0.3247(2) 0.58306(19) 0.0377(10) Uani 1 1 d . . . . .
H7A H 0.341383 0.330478 0.549059 0.045 Uiso 1 1 calc R . . . .
C8A C 0.2983(2) 0.2813(2) 0.6014(2) 0.0453(12) Uani 1 1 d . . . . .
H8A H 0.278370 0.252496 0.583048 0.054 Uiso 1 1 calc R . . . .
C9A C 0.2987(2) 0.2888(2) 0.6515(2) 0.0448(12) Uani 1 1 d . . . . .
H9A H 0.278594 0.265706 0.674726 0.054 Uiso 1 1 calc R . . . .
B1A B 0.3488(2) 0.3636(2) 0.7117(2) 0.0401(12) Uani 1 1 d . . . . .
H1AA H 0.329494 0.344870 0.740451 0.048 Uiso 1 1 calc R . . . .
N1B N 0.60236(15) 0.65305(16) 0.64655(13) 0.0319(8) Uani 1 1 d . . . . .
N2B N 0.61026(17) 0.67585(17) 0.69277(14) 0.0376(9) Uani 1 1 d . . . . .
N3B N 0.49697(15) 0.62893(16) 0.68271(13) 0.0318(8) Uani 1 1 d . . . . .
N4B N 0.51618(17) 0.65381(17) 0.72497(14) 0.0387(9) Uani 1 1 d . . . . .
N5B N 0.58303(16) 0.54949(16) 0.69718(13) 0.0334(8) Uani 1 1 d . . . . .
N6B N 0.59372(17) 0.58328(18) 0.73785(14) 0.0394(9) Uani 1 1 d . . . . .
C1B C 0.63451(19) 0.6835(2) 0.61590(19) 0.0392(10) Uani 1 1 d . . . . .
H1B H 0.637416 0.676628 0.581380 0.047 Uiso 1 1 calc R . . . .
C2B C 0.6632(2) 0.7268(2) 0.6415(2) 0.0470(12) Uani 1 1 d . . . . .
H2B H 0.688666 0.754808 0.628385 0.056 Uiso 1 1 calc R . . . .
C3B C 0.6471(2) 0.7207(2) 0.6898(2) 0.0441(11) Uani 1 1 d . . . . .
H3B H 0.659764 0.744031 0.716628 0.053 Uiso 1 1 calc R . . . .
C4B C 0.4425(2) 0.6378(2) 0.6817(2) 0.0424(11) Uani 1 1 d . . . . .
H4B H 0.418425 0.624820 0.656123 0.051 Uiso 1 1 calc R . . . .
C5B C 0.4257(2) 0.6685(3) 0.7233(2) 0.0589(15) Uani 1 1 d . . . . .
H5B H 0.389043 0.680865 0.731425 0.071 Uiso 1 1 calc R . . . .
C6B C 0.4732(2) 0.6773(2) 0.7502(2) 0.0523(13) Uani 1 1 d . . . . .
H6B H 0.475510 0.696702 0.781217 0.063 Uiso 1 1 calc R . . . .
C7B C 0.6000(2) 0.4954(2) 0.70714(19) 0.0434(11) Uani 1 1 d . . . . .
H7B H 0.597487 0.462890 0.685110 0.052 Uiso 1 1 calc R . . . .
C8B C 0.6221(3) 0.4930(3) 0.7547(2) 0.0595(15) Uani 1 1 d . . . . .
H8B H 0.637668 0.459669 0.770884 0.071 Uiso 1 1 calc R . . . .
C9B C 0.6165(3) 0.5490(3) 0.7730(2) 0.0525(14) Uani 1 1 d . . . . .
H9B H 0.626930 0.561549 0.805173 0.063 Uiso 1 1 calc R . . . .
B1B B 0.5790(3) 0.6493(3) 0.7366(2) 0.0415(12) Uani 1 1 d . . . . .
H1BA H 0.588669 0.669399 0.768348 0.050 Uiso 1 1 calc R . . . .
N1C N 0.72674(16) 0.43081(16) 0.47681(15) 0.0358(8) Uani 1 1 d . . . . .
N2C N 0.78243(16) 0.42596(17) 0.48580(16) 0.0396(9) Uani 1 1 d . . . . .
N3C N 0.73748(14) 0.53543(15) 0.52886(14) 0.0311(8) Uani 1 1 d . . . . .
N4C N 0.79162(15) 0.51806(16) 0.53422(16) 0.0361(8) Uani 1 1 d . . . . .
N5C N 0.71576(16) 0.43280(16) 0.57905(15) 0.0352(8) Uani 1 1 d . . . . .
N6C N 0.77205(16) 0.42440(16) 0.57711(16) 0.0385(9) Uani 1 1 d . . . . .
C1C C 0.7175(2) 0.4056(2) 0.4336(2) 0.0448(11) Uani 1 1 d . . . . .
H1C H 0.681963 0.402112 0.418439 0.054 Uiso 1 1 calc R . . . .
C2C C 0.7667(3) 0.3851(2) 0.4134(2) 0.0557(14) Uani 1 1 d . . . . .
H2C H 0.771631 0.365720 0.382574 0.067 Uiso 1 1 calc R . . . .
C3C C 0.8066(2) 0.3988(2) 0.4474(2) 0.0511(13) Uani 1 1 d . . . . .
H3C H 0.845199 0.390404 0.444306 0.061 Uiso 1 1 calc R . . . .
C4C C 0.73732(19) 0.59374(19) 0.53106(18) 0.0366(10) Uani 1 1 d . . . . .
H4C H 0.705043 0.617782 0.528662 0.044 Uiso 1 1 calc R . . . .
C5C C 0.7916(2) 0.6148(2) 0.5374(2) 0.0455(12) Uani 1 1 d . . . . .
H5C H 0.803259 0.654795 0.539661 0.055 Uiso 1 1 calc R . . . .
C6C C 0.8242(2) 0.5654(2) 0.5398(2) 0.0442(11) Uani 1 1 d . . . . .
H6C H 0.863379 0.564852 0.544555 0.053 Uiso 1 1 calc R . . . .
C7C C 0.6980(2) 0.4084(2) 0.62066(19) 0.0457(12) Uani 1 1 d . . . . .
H7C H 0.660444 0.408050 0.631515 0.055 Uiso 1 1 calc R . . . .
C8C C 0.7428(3) 0.3832(2) 0.6464(2) 0.0581(15) Uani 1 1 d . . . . .
H8C H 0.741640 0.362507 0.676848 0.070 Uiso 1 1 calc R . . . .
C9C C 0.7883(3) 0.3951(2) 0.6180(2) 0.0515(13) Uani 1 1 d . . . . .
H9C H 0.825563 0.384399 0.625737 0.062 Uiso 1 1 calc R . . . .
B1C B 0.8052(2) 0.4520(2) 0.5340(2) 0.0399(12) Uani 1 1 d . . . . .
H1CA H 0.846120 0.444762 0.537563 0.048 Uiso 1 1 calc R . . . .
N1D N 0.48166(14) 0.24939(15) 0.50399(13) 0.0277(7) Uani 1 1 d . . . . .
N2D N 0.49778(15) 0.19203(15) 0.50766(13) 0.0306(7) Uani 1 1 d . . . . .
N3D N 0.58562(14) 0.26721(15) 0.46632(13) 0.0288(7) Uani 1 1 d . . . . .
N4D N 0.59230(15) 0.20832(15) 0.47450(14) 0.0330(8) Uani 1 1 d . . . . .
N5D N 0.56905(14) 0.27266(15) 0.56620(13) 0.0291(7) Uani 1 1 d . . . . .
N6D N 0.57600(14) 0.21261(16) 0.56501(14) 0.0325(8) Uani 1 1 d . . . . .
C1D C 0.42727(17) 0.2487(2) 0.49340(15) 0.0308(8) Uani 1 1 d . . . . .
H1D H 0.404782 0.282772 0.489026 0.037 Uiso 1 1 calc R . . . .
C2D C 0.40843(19) 0.1908(2) 0.48971(17) 0.0361(10) Uani 1 1 d . . . . .
H2D H 0.371734 0.177889 0.482435 0.043 Uiso 1 1 calc R . . . .
C3D C 0.45441(19) 0.1565(2) 0.49887(17) 0.0363(10) Uani 1 1 d . . . . .
H3D H 0.455269 0.114619 0.498952 0.044 Uiso 1 1 calc R . . . .
C4D C 0.61578(18) 0.2804(2) 0.42643(17) 0.0371(10) Uani 1 1 d . . . . .
H4D H 0.618650 0.318554 0.412179 0.044 Uiso 1 1 calc R . . . .
C5D C 0.6425(2) 0.2300(2) 0.4086(2) 0.0459(12) Uani 1 1 d . . . . .
H5D H 0.666461 0.226955 0.380833 0.055 Uiso 1 1 calc R . . . .
C6D C 0.6264(2) 0.1856(2) 0.44050(19) 0.0436(11) Uani 1 1 d . . . . .
H6D H 0.637693 0.145546 0.438556 0.052 Uiso 1 1 calc R . . . .
C7D C 0.58735(18) 0.2907(2) 0.60986(17) 0.0397(10) Uani 1 1 d . . . . .
H7D H 0.587466 0.330578 0.620768 0.048 Uiso 1 1 calc R . . . .
C8D C 0.6062(2) 0.2434(3) 0.63721(19) 0.0464(12) Uani 1 1 d . . . . .
H8D H 0.621522 0.244390 0.669552 0.056 Uiso 1 1 calc R . . . .
C9D C 0.59838(19) 0.1950(2) 0.60844(18) 0.0426(11) Uani 1 1 d . . . . .
H9D H 0.607138 0.155534 0.617301 0.051 Uiso 1 1 calc R . . . .
B1D B 0.5597(2) 0.1800(2) 0.5177(2) 0.0344(10) Uani 1 1 d . . . . .
H1DA H 0.567423 0.136747 0.520350 0.041 Uiso 1 1 calc R . . . .
N500 N 0.5503(10) 0.6210(10) 0.8723(7) 0.096(7) Uani 0.5 1 d . U . B 1
N501 N 0.5834(11) 0.6268(10) 0.8793(8) 0.102(9) Uani 0.5 1 d . U . B 2
C500 C 0.5625(4) 0.6728(3) 0.8741(2) 0.070(2) Uani 1 1 d . . . . .
C501 C 0.5558(2) 0.7344(2) 0.87109(19) 0.0435(11) Uani 1 1 d . . . . .
H50A H 0.571827 0.748677 0.840017 0.065 Uiso 1 1 calc GR . . . .
H50B H 0.574892 0.753199 0.898947 0.065 Uiso 1 1 calc GR . . . .
H50C H 0.516109 0.744175 0.872191 0.065 Uiso 1 1 calc GR . . . .
N600 N 0.9144(5) 0.5265(6) 0.4463(6) 0.206(7) Uani 1 1 d . . . . .
C600 C 0.9529(5) 0.5135(5) 0.4309(5) 0.132(5) Uani 1 1 d . . . . .
C601 C 1.0050(7) 0.4946(6) 0.4154(9) 0.277(14) Uani 1 1 d . . . . .
H60A H 1.014853 0.514684 0.384506 0.416 Uiso 1 1 calc GR . . . .
H60B H 1.004195 0.451922 0.409852 0.416 Uiso 1 1 calc GR . . . .
H60C H 1.032668 0.503982 0.440758 0.416 Uiso 1 1 calc GR . . . .
N400 N 0.8121(3) 0.8845(3) 0.8302(2) 0.086(2) Uani 1 1 d . . . . .
C400 C 0.7955(3) 0.9131(3) 0.8629(2) 0.0570(15) Uani 1 1 d . . . . .
C401 C 0.7743(2) 0.9472(3) 0.9019(2) 0.0576(15) Uani 1 1 d . . . . .
H40A H 0.744734 0.973062 0.889492 0.086 Uiso 1 1 calc GR . . . .
H40B H 0.804234 0.971248 0.916023 0.086 Uiso 1 1 calc GR . . . .
H40C H 0.759109 0.921156 0.927468 0.086 Uiso 1 1 calc GR . . . .
N100 N 0.29742(16) 0.26747(18) 0.47804(18) 0.0448(10) Uani 1 1 d . . . . .
C100 C 0.25765(17) 0.24143(18) 0.47276(17) 0.0307(9) Uani 1 1 d . . . . .
C101 C 0.20689(19) 0.2085(2) 0.4659(2) 0.0438(12) Uani 1 1 d . . . . .
H10A H 0.195898 0.210094 0.431060 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.177379 0.225737 0.486312 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.212888 0.167389 0.475648 0.066 Uiso 1 1 calc GR . . . .
N200 N 0.4370(4) 0.3791(3) 0.8687(3) 0.101(2) Uani 1 1 d . . . . .
C200 C 0.4617(3) 0.3357(3) 0.8715(2) 0.0593(15) Uani 1 1 d . . . . .
C201 C 0.4915(2) 0.2799(2) 0.8727(2) 0.0483(12) Uani 1 1 d . . . . .
H20A H 0.480477 0.255835 0.844223 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.482434 0.258800 0.903260 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.531633 0.287344 0.871374 0.072 Uiso 1 1 calc GR . . . .
N700 N 0.7767(9) 0.6854(9) 0.7404(9) 0.105(7) Uani 0.5 1 d D U . C 1
C700 C 0.7624(9) 0.6459(11) 0.7105(9) 0.072(5) Uani 0.5 1 d D U . C 1
C701 C 0.7454(10) 0.6016(8) 0.6778(8) 0.073(5) Uani 0.5 1 d D U . C 1
H70A H 0.729553 0.619601 0.648087 0.110 Uiso 0.5 1 calc GR . . C 1
H70B H 0.717226 0.576846 0.693834 0.110 Uiso 0.5 1 calc GR . . C 1
H70C H 0.777534 0.577303 0.668738 0.110 Uiso 0.5 1 calc GR . . C 1
N300 N 1.1105(3) 0.4433(3) 0.3351(3) 0.095(2) Uani 1 1 d . . . . .
C300 C 1.0824(3) 0.4657(3) 0.3068(2) 0.0594(15) Uani 1 1 d . . . . .
C301 C 1.0471(3) 0.4934(3) 0.2708(2) 0.0667(17) Uani 1 1 d . . . . .
H30A H 1.060137 0.483428 0.237556 0.100 Uiso 1 1 calc GR . . . .
H30B H 1.048179 0.536248 0.275308 0.100 Uiso 1 1 calc GR . . . .
H30C H 1.008798 0.479319 0.275063 0.100 Uiso 1 1 calc GR . . . .
N701 N 0.7822(14) 0.6605(13) 0.7134(15) 0.174(16) Uani 0.5 1 d D U . D 2
C702 C 0.7663(16) 0.6197(15) 0.6847(17) 0.159(15) Uani 0.5 1 d D U . D 2
C703 C 0.7426(9) 0.5687(11) 0.6646(9) 0.109(8) Uani 0.5 1 d D U . D 2
H70D H 0.715564 0.579660 0.639123 0.163 Uiso 0.5 1 calc GR . . D 2
H70E H 0.723721 0.546405 0.690760 0.163 Uiso 0.5 1 calc GR . . D 2
H70F H 0.771857 0.544207 0.649942 0.163 Uiso 0.5 1 calc GR . . D 2
O02O O 0.8336(5) 0.8081(5) 0.7432(3) 0.089(4) Uani 0.5 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
Cs1 N2 3.560(3) 5_666 ?
Cs1 N2 3.560(3) . ?
Cs1 N8 3.554(3) 5_666 ?
Cs1 N8 3.554(3) . ?
Cs1 N10 3.571(3) 5_666 ?
Cs1 N10 3.571(3) . ?
Cs1 N11 3.562(3) . ?
Cs1 N11 3.562(3) 5_666 ?
Cs1 C2 3.560(3) . ?
Cs1 C8 3.554(3) . ?
Cs1 C10 3.571(3) . ?
Cs1 C11 3.562(3) . ?
Co1 N1 1.926(4) . ?
Co1 N2 1.917(4) . ?
Co1 N3 1.919(4) . ?
Co1 N1A 1.982(4) . ?
Co1 N3A 1.990(4) . ?
Co1 N5A 1.993(4) . ?
Co2 N4 1.942(4) . ?
Co2 N5 1.944(4) . ?
Co2 N6 1.930(4) 5_666 ?
Co2 N1B 2.005(4) . ?
Co2 N3B 2.006(4) . ?
Co2 N5B 2.002(4) . ?
Co3 N7 1.953(4) . ?
Co3 N8 1.935(4) . ?
Co3 N9 1.947(4) 5_666 ?
Co3 N1C 2.008(4) . ?
Co3 N3C 1.999(4) . ?
Co3 N5C 2.011(4) . ?
Co4 N10 1.904(4) . ?
Co4 N11 1.901(4) . ?
Co4 N12 1.910(4) . ?
Co4 N1D 1.966(4) . ?
Co4 N3D 1.976(3) . ?
Co4 N5D 1.975(4) . ?
Fe4 C10 1.904(4) . ?
Fe4 C11 1.901(4) . ?
Fe4 C12 1.910(4) . ?
Fe4 N1D 1.966(4) . ?
Fe4 N3D 1.976(3) . ?
Fe4 N5D 1.975(4) . ?
Fe1 C1 1.926(4) . ?
Fe1 C2 1.917(4) . ?
Fe1 C3 1.919(4) . ?
Fe1 N1A 1.982(4) . ?
Fe1 N3A 1.990(4) . ?
Fe1 N5A 1.993(4) . ?
Fe2 C4 1.942(4) . ?
Fe2 C5 1.944(4) . ?
Fe2 N1B 2.005(4) . ?
Fe2 N3B 2.006(4) . ?
Fe2 N5B 2.002(4) . ?
Fe3 C7 1.953(4) . ?
Fe3 C8 1.935(4) . ?
Fe3 N1C 2.008(4) . ?
Fe3 N3C 1.999(4) . ?
Fe3 N5C 2.011(4) . ?
N1 N4 1.147(5) . ?
N2 N11 1.149(5) . ?
N3 N9 1.155(5) . ?
N5 N7 1.133(5) . ?
N6 N12 1.155(5) . ?
N8 N10 1.160(5) . ?
C1 C4 1.147(5) . ?
C2 C11 1.149(5) . ?
C3 C9 1.155(5) . ?
C5 C7 1.133(5) . ?
C6 C12 1.155(5) . ?
C8 C10 1.160(5) . ?
N1A N2A 1.364(5) . ?
N1A C1A 1.333(6) . ?
N2A C3A 1.341(7) . ?
N2A B1A 1.528(7) . ?
N3A N4A 1.365(5) . ?
N3A C4A 1.315(6) . ?
N4A C6A 1.330(6) . ?
N4A B1A 1.545(7) . ?
N5A N6A 1.370(5) . ?
N5A C7A 1.333(6) . ?
N6A C9A 1.346(6) . ?
N6A B1A 1.539(7) . ?
C1A C2A 1.389(8) . ?
C2A C3A 1.370(9) . ?
C4A C5A 1.388(7) . ?
C5A C6A 1.381(8) . ?
C7A C8A 1.385(7) . ?
C8A C9A 1.369(8) . ?
N1B N2B 1.367(5) . ?
N1B C1B 1.328(6) . ?
N2B C3B 1.350(6) . ?
N2B B1B 1.529(7) . ?
N3B N4B 1.356(5) . ?
N3B C4B 1.323(6) . ?
N4B C6B 1.347(6) . ?
N4B B1B 1.545(7) . ?
N5B N6B 1.366(5) . ?
N5B C7B 1.320(6) . ?
N6B C9B 1.345(6) . ?
N6B B1B 1.538(7) . ?
C1B C2B 1.386(7) . ?
C2B C3B 1.369(8) . ?
C4B C5B 1.384(8) . ?
C5B C6B 1.368(8) . ?
C7B C8B 1.393(8) . ?
C8B C9B 1.371(8) . ?
N1C N2C 1.364(5) . ?
N1C C1C 1.321(7) . ?
N2C C3C 1.342(7) . ?
N2C B1C 1.534(7) . ?
N3C N4C 1.367(5) . ?
N3C C4C 1.323(5) . ?
N4C C6C 1.337(6) . ?
N4C B1C 1.534(6) . ?
N5C N6C 1.367(5) . ?
N5C C7C 1.325(6) . ?
N6C C9C 1.349(6) . ?
N6C B1C 1.545(7) . ?
C1C C2C 1.383(8) . ?
C2C C3C 1.365(8) . ?
C4C C5C 1.400(7) . ?
C5C C6C 1.369(7) . ?
C7C C8C 1.402(8) . ?
C8C C9C 1.364(9) . ?
N1D N2D 1.361(5) . ?
N1D C1D 1.338(5) . ?
N2D C3D 1.338(6) . ?
N2D B1D 1.537(6) . ?
N3D N4D 1.363(5) . ?
N3D C4D 1.334(6) . ?
N4D C6D 1.335(6) . ?
N4D B1D 1.548(6) . ?
N5D N6D 1.372(5) . ?
N5D C7D 1.326(6) . ?
N6D C9D 1.353(6) . ?
N6D B1D 1.530(7) . ?
C1D C2D 1.391(6) . ?
C2D C3D 1.374(6) . ?
C4D C5D 1.396(7) . ?
C5D C6D 1.381(7) . ?
C7D C8D 1.381(7) . ?
C8D C9D 1.358(8) . ?
N500 C500 1.21(2) . ?
N501 C500 1.17(2) . ?
C500 C501 1.408(8) . ?
N600 C600 1.058(13) . ?
C600 C601 1.386(16) . ?
N400 C400 1.166(8) . ?
C400 C401 1.405(9) . ?
N100 C100 1.132(6) . ?
C100 C101 1.442(6) . ?
N200 C200 1.151(9) . ?
C200 C201 1.454(8) . ?
N700 C700 1.26(3) . ?
C700 C701 1.40(3) . ?
N300 C300 1.140(8) . ?
C300 C301 1.437(8) . ?
N701 C702 1.27(3) . ?
C702 C703 1.40(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
N2 Cs1 N10 119.39(8) 5_666 . ?
N2 Cs1 N10 60.61(8) . . ?
N2 Cs1 N11 161.44(8) 5_666 . ?
N2 Cs1 N11 18.57(8) . . ?
N8 Cs1 N2 105.50(8) 5_666 . ?
N8 Cs1 N2 74.50(8) . . ?
N8 Cs1 N8 180.0 5_666 . ?
N8 Cs1 N10 161.26(8) 5_666 . ?
N8 Cs1 N10 18.74(8) . . ?
N8 Cs1 N11 119.33(8) 5_666 . ?
N8 Cs1 N11 60.67(8) . . ?
N10 Cs1 N10 180.00(7) 5_666 . ?
N11 Cs1 N10 44.38(8) . . ?
N11 Cs1 N10 135.62(8) 5_666 . ?
C2 Cs1 N2 180.0 . 5_666 ?
C2 Cs1 N10 119.39(8) . 5_666 ?
C2 Cs1 N11 161.43(8) . 5_666 ?
C2 Cs1 C10 60.61(8) . . ?
C2 Cs1 C11 18.57(8) . . ?
C8 Cs1 N2 105.50(8) . 5_666 ?
C8 Cs1 N10 161.26(8) . 5_666 ?
C8 Cs1 N11 119.33(8) . 5_666 ?
C8 Cs1 C2 74.50(8) . . ?
C8 Cs1 C10 18.74(8) . . ?
C8 Cs1 C11 60.67(8) . . ?
C11 Cs1 N10 135.62(8) . 5_666 ?
C11 Cs1 N11 180.00(11) . 5_666 ?
C11 Cs1 C10 44.38(8) . . ?
N1 Co1 Cs1 54.64(11) . . ?
N1 Co1 N1A 89.83(15) . . ?
N1 Co1 N3A 91.96(15) . . ?
N1 Co1 N5A 177.56(15) . . ?
N2 Co1 Cs1 54.02(10) . . ?
N2 Co1 N1 90.12(15) . . ?
N2 Co1 N3 89.65(15) . . ?
N2 Co1 N1A 90.78(15) . . ?
N2 Co1 N3A 177.11(15) . . ?
N2 Co1 N5A 91.31(15) . . ?
N3 Co1 Cs1 55.74(10) . . ?
N3 Co1 N1 90.51(15) . . ?
N3 Co1 N1A 179.45(16) . . ?
N3 Co1 N3A 92.34(15) . . ?
N3 Co1 N5A 91.47(15) . . ?
N1A Co1 Cs1 124.80(11) . . ?
N1A Co1 N3A 87.22(16) . . ?
N1A Co1 N5A 88.17(15) . . ?
N3A Co1 Cs1 128.87(10) . . ?
N3A Co1 N5A 86.54(15) . . ?
N5A Co1 Cs1 127.76(11) . . ?
N4 Co2 Cs1 54.08(10) . . ?
N4 Co2 N5 90.47(15) . . ?
N4 Co2 N1B 177.33(15) . . ?
N4 Co2 N3B 90.20(15) . . ?
N4 Co2 N5B 91.89(15) . . ?
N5 Co2 Cs1 56.59(10) . . ?
N5 Co2 N1B 91.97(15) . . ?
N5 Co2 N3B 178.24(15) . . ?
N5 Co2 N5B 90.91(15) . . ?
N6 Co2 Cs1 54.22(10) 5_666 . ?
N6 Co2 N4 89.85(15) 5_666 . ?
N6 Co2 N5 90.63(15) 5_666 . ?
N6 Co2 N1B 91.20(14) 5_666 . ?
N6 Co2 N3B 91.00(15) 5_666 . ?
N6 Co2 N5B 177.67(14) 5_666 . ?
N1B Co2 Cs1 128.38(11) . . ?
N1B Co2 N3B 87.33(15) . . ?
N3B Co2 Cs1 125.03(11) . . ?
N5B Co2 Cs1 128.11(10) . . ?
N5B Co2 N1B 86.99(15) . . ?
N5B Co2 N3B 87.44(15) . . ?
N7 Co3 Cs1 57.09(10) . . ?
N7 Co3 N1C 179.03(15) . . ?
N7 Co3 N3C 91.54(15) . . ?
N7 Co3 N5C 92.20(16) . . ?
N8 Co3 Cs1 53.69(10) . . ?
N8 Co3 N7 90.51(15) . . ?
N8 Co3 N1C 90.44(15) . . ?
N8 Co3 N3C 177.01(14) . . ?
N8 Co3 N5C 91.36(15) . . ?
N9 Co3 Cs1 54.91(10) 5_666 . ?
N9 Co3 N7 90.82(15) 5_666 . ?
N9 Co3 N1C 89.36(15) 5_666 . ?
N9 Co3 N3C 91.43(14) 5_666 . ?
N9 Co3 N5C 176.32(15) 5_666 . ?
N1C Co3 Cs1 123.72(11) . . ?
N1C Co3 N5C 87.58(16) . . ?
N3C Co3 Cs1 129.29(10) . . ?
N3C Co3 N1C 87.50(15) . . ?
N3C Co3 N5C 86.39(14) . . ?
N5C Co3 Cs1 128.68(11) . . ?
N10 Co4 Cs1 54.87(10) . . ?
N10 Co4 N12 90.21(14) . . ?
N10 Co4 N1D 178.72(15) . . ?
N10 Co4 N3D 91.70(14) . . ?
N10 Co4 N5D 90.74(15) . . ?
N11 Co4 Cs1 54.58(10) . . ?
N11 Co4 N10 90.11(15) . . ?
N11 Co4 N12 90.49(15) . . ?
N11 Co4 N1D 90.60(14) . . ?
N11 Co4 N3D 177.59(15) . . ?
N11 Co4 N5D 90.76(15) . . ?
N12 Co4 Cs1 55.34(10) . . ?
N12 Co4 N1D 90.85(14) . . ?
N12 Co4 N3D 91.09(15) . . ?
N12 Co4 N5D 178.43(15) . . ?
N1D Co4 Cs1 126.39(10) . . ?
N1D Co4 N3D 87.56(14) . . ?
N1D Co4 N5D 88.19(14) . . ?
N3D Co4 Cs1 127.82(10) . . ?
N5D Co4 Cs1 126.22(10) . . ?
N5D Co4 N3D 87.63(14) . . ?
C10 Fe4 Cs1 54.87(10) . . ?
C10 Fe4 C12 90.21(14) . . ?
C10 Fe4 N1D 178.72(15) . . ?
C10 Fe4 N3D 91.70(14) . . ?
C10 Fe4 N5D 90.74(15) . . ?
C11 Fe4 Cs1 54.58(10) . . ?
C11 Fe4 C10 90.11(15) . . ?
C11 Fe4 C12 90.49(15) . . ?
C11 Fe4 N1D 90.60(14) . . ?
C11 Fe4 N3D 177.59(15) . . ?
C11 Fe4 N5D 90.76(15) . . ?
C12 Fe4 Cs1 55.34(10) . . ?
C12 Fe4 N1D 90.85(14) . . ?
C12 Fe4 N3D 91.09(15) . . ?
C12 Fe4 N5D 178.43(15) . . ?
N1D Fe4 Cs1 126.39(10) . . ?
N1D Fe4 N3D 87.56(14) . . ?
N1D Fe4 N5D 88.19(14) . . ?
N3D Fe4 Cs1 127.82(10) . . ?
N5D Fe4 Cs1 126.22(10) . . ?
N5D Fe4 N3D 87.63(14) . . ?
C1 Fe1 Cs1 54.64(11) . . ?
C1 Fe1 N1A 89.83(15) . . ?
C1 Fe1 N3A 91.96(15) . . ?
C1 Fe1 N5A 177.56(15) . . ?
C2 Fe1 Cs1 54.02(10) . . ?
C2 Fe1 C1 90.12(15) . . ?
C2 Fe1 C3 89.65(15) . . ?
C2 Fe1 N1A 90.78(15) . . ?
C2 Fe1 N3A 177.11(15) . . ?
C2 Fe1 N5A 91.31(15) . . ?
C3 Fe1 Cs1 55.74(10) . . ?
C3 Fe1 C1 90.51(15) . . ?
C3 Fe1 N1A 179.45(16) . . ?
C3 Fe1 N3A 92.34(15) . . ?
C3 Fe1 N5A 91.47(15) . . ?
N1A Fe1 Cs1 124.80(11) . . ?
N1A Fe1 N3A 87.22(16) . . ?
N1A Fe1 N5A 88.17(15) . . ?
N3A Fe1 Cs1 128.87(10) . . ?
N3A Fe1 N5A 86.54(15) . . ?
N5A Fe1 Cs1 127.76(11) . . ?
C4 Fe2 Cs1 54.08(10) . . ?
C4 Fe2 C5 90.47(15) . . ?
C4 Fe2 N1B 177.33(15) . . ?
C4 Fe2 N3B 90.20(15) . . ?
C4 Fe2 N5B 91.89(15) . . ?
C5 Fe2 Cs1 56.59(10) . . ?
C5 Fe2 N1B 91.97(15) . . ?
C5 Fe2 N3B 178.24(15) . . ?
C5 Fe2 N5B 90.91(15) . . ?
N1B Fe2 Cs1 128.38(11) . . ?
N1B Fe2 N3B 87.33(15) . . ?
N3B Fe2 Cs1 125.03(11) . . ?
N5B Fe2 Cs1 128.11(10) . . ?
N5B Fe2 N1B 86.99(15) . . ?
N5B Fe2 N3B 87.44(15) . . ?
C7 Fe3 Cs1 57.09(10) . . ?
C7 Fe3 N1C 179.03(15) . . ?
C7 Fe3 N3C 91.54(15) . . ?
C7 Fe3 N5C 92.20(16) . . ?
C8 Fe3 Cs1 53.69(10) . . ?
C8 Fe3 C7 90.51(15) . . ?
C8 Fe3 N1C 90.44(15) . . ?
C8 Fe3 N3C 177.01(14) . . ?
C8 Fe3 N5C 91.36(15) . . ?
N1C Fe3 Cs1 123.72(11) . . ?
N1C Fe3 N5C 87.58(16) . . ?
N3C Fe3 Cs1 129.29(10) . . ?
N3C Fe3 N1C 87.50(15) . . ?
N3C Fe3 N5C 86.39(14) . . ?
N5C Fe3 Cs1 128.68(11) . . ?
Co1 N1 Cs1 99.32(13) . . ?
N4 N1 Cs1 80.8(2) . . ?
N4 N1 Co1 178.2(3) . . ?
Co1 N2 Cs1 100.14(12) . . ?
N11 N2 Cs1 80.8(2) . . ?
N11 N2 Co1 179.0(3) . . ?
Co1 N3 Cs1 98.24(12) . . ?
N9 N3 Cs1 79.6(2) . . ?
N9 N3 Co1 177.8(3) . . ?
Co2 N4 Cs1 99.86(13) . . ?
N1 N4 Cs1 80.8(3) . . ?
N1 N4 Co2 177.9(3) . . ?
Co2 N5 Cs1 97.11(12) . . ?
N7 N5 Cs1 81.2(2) . . ?
N7 N5 Co2 178.2(3) . . ?
Co2 N6 Cs1 99.90(12) 5_666 . ?
N12 N6 Cs1 80.7(2) . . ?
Co3 N7 Cs1 96.34(13) . . ?
N5 N7 Cs1 81.0(2) . . ?
N5 N7 Co3 177.4(3) . . ?
Co3 N8 Cs1 100.27(13) . . ?
N10 N8 Cs1 81.5(2) . . ?
N10 N8 Co3 177.3(3) . . ?
Co3 N9 Cs1 98.76(13) 5_666 . ?
N3 N9 Cs1 82.0(2) . . ?
Co4 N10 Cs1 99.27(12) . . ?
N8 N10 Cs1 79.8(2) . . ?
N8 N10 Co4 178.5(4) . . ?
Co4 N11 Cs1 99.63(13) . . ?
N2 N11 Cs1 80.6(2) . . ?
N2 N11 Co4 179.5(4) . . ?
Co4 N12 Cs1 98.67(12) . . ?
N6 N12 Cs1 80.8(2) . . ?
N6 N12 Co4 178.8(3) . . ?
Fe1 C1 Cs1 99.32(13) . . ?
C4 C1 Cs1 80.8(2) . . ?
C4 C1 Fe1 178.2(3) . . ?
Fe1 C2 Cs1 100.14(12) . . ?
C11 C2 Cs1 80.8(2) . . ?
C11 C2 Fe1 179.0(3) . . ?
Fe1 C3 Cs1 98.24(12) . . ?
C9 C3 Cs1 79.6(2) . . ?
C9 C3 Fe1 177.8(3) . . ?
Fe2 C4 Cs1 99.86(13) . . ?
C1 C4 Cs1 80.8(3) . . ?
C1 C4 Fe2 177.9(3) . . ?
Fe2 C5 Cs1 97.11(12) . . ?
C7 C5 Cs1 81.2(2) . . ?
C7 C5 Fe2 178.2(3) . . ?
C12 C6 Cs1 80.7(2) . . ?
Fe3 C7 Cs1 96.34(13) . . ?
C5 C7 Cs1 81.0(2) . . ?
C5 C7 Fe3 177.4(3) . . ?
Fe3 C8 Cs1 100.27(13) . . ?
C10 C8 Cs1 81.5(2) . . ?
C10 C8 Fe3 177.3(3) . . ?
C3 C9 Cs1 82.0(2) . . ?
Fe4 C10 Cs1 99.27(12) . . ?
C8 C10 Cs1 79.8(2) . . ?
C8 C10 Fe4 178.5(4) . . ?
Fe4 C11 Cs1 99.63(13) . . ?
C2 C11 Cs1 80.6(2) . . ?
C2 C11 Fe4 179.5(4) . . ?
Fe4 C12 Cs1 98.67(12) . . ?
C6 C12 Cs1 80.8(2) . . ?
C6 C12 Fe4 178.8(3) . . ?
N2A N1A Co1 120.9(3) . . ?
N2A N1A Fe1 120.9(3) . . ?
C1A N1A Co1 132.3(3) . . ?
C1A N1A Fe1 132.3(3) . . ?
C1A N1A N2A 106.8(4) . . ?
N1A N2A B1A 118.4(4) . . ?
C3A N2A N1A 109.2(4) . . ?
C3A N2A B1A 132.3(5) . . ?
N4A N3A Co1 120.2(3) . . ?
N4A N3A Fe1 120.2(3) . . ?
C4A N3A Co1 132.9(3) . . ?
C4A N3A Fe1 132.9(3) . . ?
C4A N3A N4A 106.9(4) . . ?
N3A N4A B1A 118.7(4) . . ?
C6A N4A N3A 109.3(4) . . ?
C6A N4A B1A 131.9(4) . . ?
N6A N5A Co1 120.4(3) . . ?
N6A N5A Fe1 120.4(3) . . ?
C7A N5A Co1 133.2(3) . . ?
C7A N5A Fe1 133.2(3) . . ?
C7A N5A N6A 106.3(4) . . ?
N5A N6A B1A 118.2(4) . . ?
C9A N6A N5A 109.3(4) . . ?
C9A N6A B1A 132.5(4) . . ?
N1A C1A C2A 110.1(5) . . ?
C3A C2A C1A 105.1(5) . . ?
N2A C3A C2A 108.8(5) . . ?
N3A C4A C5A 110.7(5) . . ?
C6A C5A C4A 104.3(5) . . ?
N4A C6A C5A 108.7(5) . . ?
N5A C7A C8A 110.6(5) . . ?
C9A C8A C7A 105.2(5) . . ?
N6A C9A C8A 108.6(4) . . ?
N2A B1A N4A 107.2(4) . . ?
N2A B1A N6A 106.8(4) . . ?
N6A B1A N4A 107.1(4) . . ?
N2B N1B Co2 119.5(3) . . ?
N2B N1B Fe2 119.5(3) . . ?
C1B N1B Co2 133.4(3) . . ?
C1B N1B Fe2 133.4(3) . . ?
C1B N1B N2B 107.1(4) . . ?
N1B N2B B1B 119.6(4) . . ?
C3B N2B N1B 108.7(4) . . ?
C3B N2B B1B 131.8(4) . . ?
N4B N3B Co2 120.6(3) . . ?
N4B N3B Fe2 120.6(3) . . ?
C4B N3B Co2 132.5(3) . . ?
C4B N3B Fe2 132.5(3) . . ?
C4B N3B N4B 106.9(4) . . ?
N3B N4B B1B 118.5(4) . . ?
C6B N4B N3B 109.3(4) . . ?
C6B N4B B1B 132.2(4) . . ?
N6B N5B Co2 120.0(3) . . ?
N6B N5B Fe2 120.0(3) . . ?
C7B N5B Co2 132.7(3) . . ?
C7B N5B Fe2 132.7(3) . . ?
C7B N5B N6B 107.4(4) . . ?
N5B N6B B1B 119.0(4) . . ?
C9B N6B N5B 108.8(4) . . ?
C9B N6B B1B 132.1(4) . . ?
N1B C1B C2B 110.2(5) . . ?
C3B C2B C1B 105.3(5) . . ?
N2B C3B C2B 108.6(4) . . ?
N3B C4B C5B 110.4(5) . . ?
C6B C5B C4B 105.2(5) . . ?
N4B C6B C5B 108.2(5) . . ?
N5B C7B C8B 110.1(5) . . ?
C9B C8B C7B 105.1(5) . . ?
N6B C9B C8B 108.6(5) . . ?
N2B B1B N4B 107.2(4) . . ?
N2B B1B N6B 106.7(4) . . ?
N6B B1B N4B 107.1(4) . . ?
N2C N1C Co3 120.7(3) . . ?
N2C N1C Fe3 120.7(3) . . ?
C1C N1C Co3 132.4(3) . . ?
C1C N1C Fe3 132.4(3) . . ?
C1C N1C N2C 106.8(4) . . ?
N1C N2C B1C 118.1(4) . . ?
C3C N2C N1C 108.9(4) . . ?
C3C N2C B1C 133.0(4) . . ?
N4C N3C Co3 120.1(3) . . ?
N4C N3C Fe3 120.1(3) . . ?
C4C N3C Co3 133.2(3) . . ?
C4C N3C Fe3 133.2(3) . . ?
C4C N3C N4C 106.6(4) . . ?
N3C N4C B1C 119.0(3) . . ?
C6C N4C N3C 109.7(4) . . ?
C6C N4C B1C 131.3(4) . . ?
N6C N5C Co3 119.7(3) . . ?
N6C N5C Fe3 119.7(3) . . ?
C7C N5C Co3 133.3(4) . . ?
C7C N5C Fe3 133.3(4) . . ?
C7C N5C N6C 107.0(4) . . ?
N5C N6C B1C 118.9(4) . . ?
C9C N6C N5C 108.9(4) . . ?
C9C N6C B1C 132.0(4) . . ?
N1C C1C C2C 110.6(5) . . ?
C3C C2C C1C 104.9(5) . . ?
N2C C3C C2C 108.8(5) . . ?
N3C C4C C5C 110.1(4) . . ?
C6C C5C C4C 105.0(4) . . ?
N4C C6C C5C 108.5(4) . . ?
N5C C7C C8C 110.2(5) . . ?
C9C C8C C7C 104.8(5) . . ?
N6C C9C C8C 109.0(5) . . ?
N2C B1C N6C 107.6(4) . . ?
N4C B1C N2C 107.6(4) . . ?
N4C B1C N6C 106.4(4) . . ?
N2D N1D Co4 121.3(3) . . ?
N2D N1D Fe4 121.3(3) . . ?
C1D N1D Co4 132.1(3) . . ?
C1D N1D Fe4 132.1(3) . . ?
C1D N1D N2D 106.4(3) . . ?
N1D N2D B1D 117.3(3) . . ?
C3D N2D N1D 109.9(3) . . ?
C3D N2D B1D 132.7(4) . . ?
N4D N3D Co4 120.2(3) . . ?
N4D N3D Fe4 120.2(3) . . ?
C4D N3D Co4 133.1(3) . . ?
C4D N3D Fe4 133.1(3) . . ?
C4D N3D N4D 106.7(4) . . ?
N3D N4D B1D 118.0(3) . . ?
C6D N4D N3D 109.7(4) . . ?
C6D N4D B1D 132.2(4) . . ?
N6D N5D Co4 120.2(3) . . ?
N6D N5D Fe4 120.2(3) . . ?
C7D N5D Co4 133.1(3) . . ?
C7D N5D Fe4 133.1(3) . . ?
C7D N5D N6D 106.7(4) . . ?
N5D N6D B1D 117.9(3) . . ?
C9D N6D N5D 108.7(4) . . ?
C9D N6D B1D 133.3(4) . . ?
N1D C1D C2D 110.1(4) . . ?
C3D C2D C1D 105.1(4) . . ?
N2D C3D C2D 108.5(4) . . ?
N3D C4D C5D 110.2(4) . . ?
C6D C5D C4D 104.6(4) . . ?
N4D C6D C5D 108.8(4) . . ?
N5D C7D C8D 110.2(5) . . ?
C9D C8D C7D 106.0(4) . . ?
N6D C9D C8D 108.4(4) . . ?
N2D B1D N4D 106.4(4) . . ?
N6D B1D N2D 108.1(4) . . ?
N6D B1D N4D 107.6(4) . . ?
N500 C500 C501 158.7(14) . . ?
N501 C500 C501 160.5(16) . . ?
N600 C600 C601 174(2) . . ?
N400 C400 C401 178.8(8) . . ?
N100 C100 C101 179.7(6) . . ?
N200 C200 C201 177.0(8) . . ?
N700 C700 C701 179(3) . . ?
N300 C300 C301 179.4(9) . . ?
N701 C702 C703 165(4) . . ?

_olex2_exptl_crystal_mounting_method cryoloop
_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.838
