# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_ip3-57
_database_code_depnum_ccdc_archive 'CCDC 2477583'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_audit_creation_date             2025-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H116 O4 Tm2'
_chemical_formula_sum            'C48 H47 N2 P3'
_chemical_formula_weight         744.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9376(5)
_cell_length_b                   12.5643(6)
_cell_length_c                   14.6202(7)
_cell_angle_alpha                90.478(4)
_cell_angle_beta                 90.470(4)
_cell_angle_gamma                100.039(4)
_cell_volume                     1978.23(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24609
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21360
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      '304 frames, detector distance = 70 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_oxdiff_ac3_digest_hkl    0168e077c0e1f9f92b3a4aa5d07df000c06de4
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6798
_reflns_number_total             9385
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00V(H00V), C00Z(H00Z)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01F), C01F(H01J)
2.c Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E), C01E(H01G,H01H,H01I), C01G(H01K,H01L,H01M), C01H(H01N,
 H01O,H01P)
;
_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
P001 P 0.45239(3) 0.86677(3) 0.79199(3) 0.01734(10) Uani 1 1 d . . . . .
P002 P 0.82334(3) 0.57500(3) 0.71410(3) 0.01843(10) Uani 1 1 d . . . . .
P003 P 0.68548(3) 0.79767(3) 0.66322(3) 0.01702(10) Uani 1 1 d . . . . .
N004 N 0.58707(11) 0.92885(10) 0.78380(9) 0.0203(3) Uani 1 1 d . . . . .
N005 N 0.91569(11) 0.49252(10) 0.70962(9) 0.0230(3) Uani 1 1 d . . . . .
C006 C 0.51792(13) 0.74893(12) 0.63825(10) 0.0175(3) Uani 1 1 d . . . . .
C007 C 0.75971(13) 0.72034(12) 0.57631(10) 0.0181(3) Uani 1 1 d . . . . .
C008 C 0.82543(13) 0.63814(12) 0.60202(10) 0.0175(3) Uani 1 1 d . . . . .
C009 C 0.42306(13) 0.77447(12) 0.69578(10) 0.0174(3) Uani 1 1 d . . . . .
C00A C 0.33139(13) 0.94968(12) 0.79297(11) 0.0194(3) Uani 1 1 d . . . . .
C00B C 0.57557(14) 0.56376(13) 0.77861(11) 0.0226(3) Uani 1 1 d . . . . .
H00B H 0.600359 0.634626 0.803014 0.027 Uiso 1 1 calc R U . . .
C00C C 0.42172(13) 0.78334(12) 0.89347(10) 0.0191(3) Uani 1 1 d . . . . .
C00D C 0.89783(14) 0.62495(12) 0.44623(11) 0.0225(3) Uani 1 1 d . . . . .
H00D H 0.946295 0.594327 0.402923 0.027 Uiso 1 1 calc R U . . .
C00E C 0.83007(14) 0.70272(13) 0.41999(11) 0.0224(3) Uani 1 1 d . . . . .
H00E H 0.829229 0.723759 0.357755 0.027 Uiso 1 1 calc R U . . .
C00F C 0.66165(13) 0.51351(12) 0.73286(10) 0.0196(3) Uani 1 1 d . . . . .
C00G C 0.82875(14) 0.65451(13) 0.89417(11) 0.0245(4) Uani 1 1 d . . . . .
H00G H 0.767381 0.593360 0.907297 0.029 Uiso 1 1 calc R U . . .
C00H C 0.30040(14) 0.72169(13) 0.68297(11) 0.0221(3) Uani 1 1 d . . . . .
H00H H 0.237420 0.740311 0.721231 0.027 Uiso 1 1 calc R U . . .
C00I C 0.48191(14) 0.66975(12) 0.57045(11) 0.0225(3) Uani 1 1 d . . . . .
H00I H 0.543250 0.651013 0.530708 0.027 Uiso 1 1 calc R U . . .
C00J C 0.72486(13) 0.93073(12) 0.60844(10) 0.0187(3) Uani 1 1 d . . . . .
C00K C 0.89424(13) 0.59211(12) 0.53663(11) 0.0215(3) Uani 1 1 d . . . . .
H00K H 0.939220 0.537409 0.554634 0.026 Uiso 1 1 calc R U . . .
C00L C 0.86535(13) 0.67542(12) 0.80378(11) 0.0201(3) Uani 1 1 d . . . . .
C00M C 0.63958(14) 0.99215(13) 0.57679(11) 0.0234(4) Uani 1 1 d . . . . .
H00M H 0.553375 0.963452 0.579202 0.028 Uiso 1 1 calc R U . . .
C00N C 0.76319(14) 0.75030(13) 0.48407(11) 0.0222(3) Uani 1 1 d . . . . .
H00N H 0.718478 0.804710 0.464911 0.027 Uiso 1 1 calc R U . . .
C00O C 0.52430(15) 0.75964(13) 0.94114(11) 0.0249(4) Uani 1 1 d . . . . .
H00O H 0.605603 0.791253 0.922854 0.030 Uiso 1 1 calc R U . . .
C00P C 0.95636(13) 0.76574(13) 0.78633(12) 0.0248(4) Uani 1 1 d . . . . .
H00P H 0.983323 0.780474 0.725416 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.30288(15) 0.73705(13) 0.92218(11) 0.0261(4) Uani 1 1 d . . . . .
H00Q H 0.232009 0.753551 0.891085 0.031 Uiso 1 1 calc R U . . .
C00R C 0.26858(14) 0.64320(13) 0.61611(11) 0.0256(4) Uani 1 1 d . . . . .
H00R H 0.185082 0.607185 0.609244 0.031 Uiso 1 1 calc R U . . .
C00S C 0.62382(15) 0.40949(13) 0.69715(11) 0.0272(4) Uani 1 1 d . . . . .
H00S H 0.681840 0.374201 0.666283 0.033 Uiso 1 1 calc R U . . .
C00T C 0.35983(14) 0.61785(13) 0.55941(11) 0.0257(4) Uani 1 1 d . . . . .
H00T H 0.338991 0.564663 0.512655 0.031 Uiso 1 1 calc R U . . .
C00U C 0.45391(14) 0.51115(14) 0.78883(12) 0.0275(4) Uani 1 1 d . . . . .
H00U H 0.395931 0.545602 0.820604 0.033 Uiso 1 1 calc R U . . .
C00V C 0.94608(15) 0.43988(13) 0.79434(12) 0.0290(4) Uani 1 1 d . . . . .
H00V H 0.886562 0.453449 0.842850 0.035 Uiso 1 1 calc R U . . .
C00W C 0.27495(14) 0.97704(13) 0.71321(11) 0.0269(4) Uani 1 1 d . . . . .
H00W H 0.289586 0.943033 0.657050 0.032 Uiso 1 1 calc R U . . .
C00X C 0.31105(14) 1.00265(13) 0.87419(11) 0.0244(4) Uani 1 1 d . . . . .
H00X H 0.348955 0.984703 0.929320 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.88095(15) 0.72193(14) 0.96478(12) 0.0305(4) Uani 1 1 d . . . . .
H00Y H 0.855701 0.706688 1.025996 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.64022(14) 1.02046(14) 0.84347(12) 0.0271(4) Uani 1 1 d . . . . .
H00Z H 0.595924 1.013002 0.903261 0.032 Uiso 1 1 calc R U . . .
C010 C 0.19745(16) 1.05345(14) 0.71457(13) 0.0341(4) Uani 1 1 d . . . . .
H010 H 0.157225 1.069886 0.659953 0.041 Uiso 1 1 calc R U . . .
C011 C 0.67807(16) 1.09470(14) 0.54171(12) 0.0297(4) Uani 1 1 d . . . . .
H011 H 0.618268 1.135389 0.520358 0.036 Uiso 1 1 calc R U . . .
C012 C 1.00730(14) 0.83351(14) 0.85647(13) 0.0313(4) Uani 1 1 d . . . . .
H012 H 1.067948 0.895263 0.843600 0.038 Uiso 1 1 calc R U . . .
C013 C 0.41754(15) 0.40848(15) 0.75260(12) 0.0331(4) Uani 1 1 d . . . . .
H013 H 0.334175 0.372687 0.759315 0.040 Uiso 1 1 calc R U . . .
C014 C 0.23634(15) 1.08106(14) 0.87562(13) 0.0308(4) Uani 1 1 d . . . . .
H014 H 0.224667 1.117677 0.931128 0.037 Uiso 1 1 calc R U . . .
C015 C 0.17880(16) 1.10583(14) 0.79589(14) 0.0370(5) Uani 1 1 d . . . . .
H015 H 0.126476 1.158755 0.796808 0.044 Uiso 1 1 calc R U . . .
C016 C 0.85027(14) 0.97533(14) 0.60327(12) 0.0313(4) Uani 1 1 d . . . . .
H016 H 0.910654 0.935004 0.624201 0.038 Uiso 1 1 calc R U . . .
C017 C 0.80340(16) 1.13799(14) 0.53769(12) 0.0334(4) Uani 1 1 d . . . . .
H017 H 0.830126 1.208429 0.514254 0.040 Uiso 1 1 calc R U . . .
C018 C 0.50881(16) 0.69044(14) 1.01492(12) 0.0322(4) Uani 1 1 d . . . . .
H018 H 0.579288 0.674959 1.047190 0.039 Uiso 1 1 calc R U . . .
C019 C 0.97001(15) 0.81161(15) 0.94618(13) 0.0336(4) Uani 1 1 d . . . . .
H019 H 1.005583 0.858101 0.994578 0.040 Uiso 1 1 calc R U . . .
C01A C 0.28777(16) 0.66733(14) 0.99562(11) 0.0313(4) Uani 1 1 d . . . . .
H01A H 0.206672 0.635687 1.014328 0.038 Uiso 1 1 calc R U . . .
C01B C 0.50157(15) 0.35719(14) 0.70653(12) 0.0331(4) Uani 1 1 d . . . . .
H01B H 0.475826 0.286746 0.681504 0.040 Uiso 1 1 calc R U . . .
C01C C 0.93396(17) 0.31869(14) 0.77959(13) 0.0367(4) Uani 1 1 d . . . . .
H01C H 0.849746 0.289134 0.757952 0.055 Uiso 1 1 calc R U . . .
H01D H 0.950131 0.284527 0.837418 0.055 Uiso 1 1 calc R U . . .
H01E H 0.994176 0.304212 0.733887 0.055 Uiso 1 1 calc R U . . .
C01D C 0.39022(17) 0.64362(14) 1.04177(12) 0.0343(4) Uani 1 1 d . . . . .
H01F H 0.379579 0.595312 1.091863 0.041 Uiso 1 1 calc R U . . .
C01E C 0.62357(17) 1.12694(14) 0.80054(14) 0.0407(5) Uani 1 1 d . . . . .
H01G H 0.665031 1.134458 0.741193 0.061 Uiso 1 1 calc R U . . .
H01H H 0.660104 1.186968 0.840906 0.061 Uiso 1 1 calc R U . . .
H01I H 0.534847 1.127987 0.791873 0.061 Uiso 1 1 calc R U . . .
C01F C 0.88834(16) 1.07743(15) 0.56813(14) 0.0389(5) Uani 1 1 d . . . . .
H01J H 0.974496 1.106104 0.564997 0.047 Uiso 1 1 calc R U . . .
C01G C 0.77692(16) 1.01738(17) 0.86080(14) 0.0438(5) Uani 1 1 d . . . . .
H01K H 0.785345 0.947965 0.887998 0.066 Uiso 1 1 calc R U . . .
H01L H 0.811806 1.076307 0.902767 0.066 Uiso 1 1 calc R U . . .
H01M H 0.821661 1.025871 0.802780 0.066 Uiso 1 1 calc R U . . .
C01H C 1.0766(2) 0.48832(18) 0.82556(18) 0.0668(8) Uani 1 1 d . . . . .
H01N H 1.135748 0.476809 0.778024 0.100 Uiso 1 1 calc R U . . .
H01O H 1.096581 0.453445 0.882140 0.100 Uiso 1 1 calc R U . . .
H01P H 1.081917 0.566024 0.836688 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N004 1.5481(12) . ?
P001 C009 1.8061(15) . ?
P001 C00A 1.8213(15) . ?
P001 C00C 1.8233(16) . ?
P002 N005 1.5695(13) . ?
P002 C008 1.8252(15) . ?
P002 C00F 1.8261(15) . ?
P002 C00L 1.8118(16) . ?
P003 C006 1.8604(15) . ?
P003 C007 1.8679(15) . ?
P003 C00J 1.8436(15) . ?
N004 C00Z 1.472(2) . ?
N005 C00V 1.472(2) . ?
C006 C009 1.419(2) . ?
C006 C00I 1.403(2) . ?
C007 C008 1.409(2) . ?
C007 C00N 1.402(2) . ?
C008 C00K 1.403(2) . ?
C009 C00H 1.399(2) . ?
C00A C00W 1.388(2) . ?
C00A C00X 1.395(2) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.394(2) . ?
C00B C00U 1.389(2) . ?
C00C C00O 1.393(2) . ?
C00C C00Q 1.398(2) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.380(2) . ?
C00D C00K 1.387(2) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.387(2) . ?
C00F C00S 1.396(2) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.398(2) . ?
C00G C00Y 1.384(2) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.381(2) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.388(2) . ?
C00J C00M 1.389(2) . ?
C00J C016 1.391(2) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.400(2) . ?
C00M H00M 0.9500 . ?
C00M C011 1.388(2) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C018 1.384(2) . ?
C00P H00P 0.9500 . ?
C00P C012 1.377(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.384(2) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.380(2) . ?
C00S H00S 0.9500 . ?
C00S C01B 1.392(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C013 1.382(2) . ?
C00V H00V 1.0000 . ?
C00V C01C 1.519(2) . ?
C00V C01H 1.516(2) . ?
C00W H00W 0.9500 . ?
C00W C010 1.387(2) . ?
C00X H00X 0.9500 . ?
C00X C014 1.385(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.385(2) . ?
C00Z H00Z 1.0000 . ?
C00Z C01E 1.521(2) . ?
C00Z C01G 1.522(2) . ?
C010 H010 0.9500 . ?
C010 C015 1.388(3) . ?
C011 H011 0.9500 . ?
C011 C017 1.386(2) . ?
C012 H012 0.9500 . ?
C012 C019 1.392(2) . ?
C013 H013 0.9500 . ?
C013 C01B 1.387(2) . ?
C014 H014 0.9500 . ?
C014 C015 1.383(3) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.383(2) . ?
C017 H017 0.9500 . ?
C017 C01F 1.373(2) . ?
C018 H018 0.9500 . ?
C018 C01D 1.389(2) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.381(2) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01D H01F 0.9500 . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H01J 0.9500 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 P001 C009 107.54(7) . . ?
N004 P001 C00A 115.80(7) . . ?
N004 P001 C00C 115.24(7) . . ?
C009 P001 C00A 107.99(7) . . ?
C009 P001 C00C 105.65(7) . . ?
C00A P001 C00C 104.02(7) . . ?
N005 P002 C008 106.79(7) . . ?
N005 P002 C00F 114.50(7) . . ?
N005 P002 C00L 112.04(7) . . ?
C008 P002 C00F 105.51(7) . . ?
C00L P002 C008 111.11(7) . . ?
C00L P002 C00F 106.75(7) . . ?
C006 P003 C007 101.27(6) . . ?
C00J P003 C006 106.09(7) . . ?
C00J P003 C007 96.66(7) . . ?
C00Z N004 P001 123.59(10) . . ?
C00V N005 P002 118.91(10) . . ?
C009 C006 P003 122.15(11) . . ?
C00I C006 P003 120.10(11) . . ?
C00I C006 C009 116.83(13) . . ?
C008 C007 P003 121.48(11) . . ?
C00N C007 P003 120.63(12) . . ?
C00N C007 C008 117.54(13) . . ?
C007 C008 P002 126.26(11) . . ?
C00K C008 P002 113.76(11) . . ?
C00K C008 C007 119.84(14) . . ?
C006 C009 P001 123.44(11) . . ?
C00H C009 P001 116.53(11) . . ?
C00H C009 C006 119.90(13) . . ?
C00W C00A P001 122.19(12) . . ?
C00W C00A C00X 118.58(15) . . ?
C00X C00A P001 118.22(12) . . ?
C00F C00B H00B 119.7 . . ?
C00U C00B H00B 119.7 . . ?
C00U C00B C00F 120.58(15) . . ?
C00O C00C P001 117.06(11) . . ?
C00O C00C C00Q 118.81(15) . . ?
C00Q C00C P001 124.00(12) . . ?
C00E C00D H00D 120.4 . . ?
C00E C00D C00K 119.14(14) . . ?
C00K C00D H00D 120.4 . . ?
C00D C00E H00E 119.8 . . ?
C00D C00E C00N 120.31(15) . . ?
C00N C00E H00E 119.8 . . ?
C00B C00F P002 124.54(12) . . ?
C00B C00F C00S 119.07(14) . . ?
C00S C00F P002 116.38(12) . . ?
C00L C00G H00G 119.6 . . ?
C00Y C00G H00G 119.6 . . ?
C00Y C00G C00L 120.73(15) . . ?
C009 C00H H00H 119.2 . . ?
C00R C00H C009 121.67(14) . . ?
C00R C00H H00H 119.2 . . ?
C006 C00I H00I 118.8 . . ?
C00T C00I C006 122.31(14) . . ?
C00T C00I H00I 118.8 . . ?
C00M C00J P003 125.31(11) . . ?
C00M C00J C016 117.70(14) . . ?
C016 C00J P003 116.89(12) . . ?
C008 C00K H00K 119.4 . . ?
C00D C00K C008 121.25(14) . . ?
C00D C00K H00K 119.4 . . ?
C00G C00L P002 121.27(12) . . ?
C00G C00L C00P 118.51(14) . . ?
C00P C00L P002 118.90(12) . . ?
C00J C00M H00M 119.4 . . ?
C011 C00M C00J 121.17(14) . . ?
C011 C00M H00M 119.4 . . ?
C007 C00N H00N 119.1 . . ?
C00E C00N C007 121.86(15) . . ?
C00E C00N H00N 119.1 . . ?
C00C C00O H00O 119.7 . . ?
C018 C00O C00C 120.57(15) . . ?
C018 C00O H00O 119.7 . . ?
C00L C00P H00P 119.6 . . ?
C012 C00P C00L 120.77(16) . . ?
C012 C00P H00P 119.6 . . ?
C00C C00Q H00Q 119.8 . . ?
C01A C00Q C00C 120.45(15) . . ?
C01A C00Q H00Q 119.8 . . ?
C00H C00R H00R 120.5 . . ?
C00T C00R C00H 119.04(14) . . ?
C00T C00R H00R 120.5 . . ?
C00F C00S H00S 119.8 . . ?
C01B C00S C00F 120.36(15) . . ?
C01B C00S H00S 119.8 . . ?
C00I C00T H00T 119.9 . . ?
C00R C00T C00I 120.24(15) . . ?
C00R C00T H00T 119.9 . . ?
C00B C00U H00U 120.1 . . ?
C013 C00U C00B 119.72(15) . . ?
C013 C00U H00U 120.1 . . ?
N005 C00V H00V 108.7 . . ?
N005 C00V C01C 110.57(14) . . ?
N005 C00V C01H 109.56(14) . . ?
C01C C00V H00V 108.7 . . ?
C01H C00V H00V 108.7 . . ?
C01H C00V C01C 110.64(15) . . ?
C00A C00W H00W 119.6 . . ?
C010 C00W C00A 120.78(16) . . ?
C010 C00W H00W 119.6 . . ?
C00A C00X H00X 119.5 . . ?
C014 C00X C00A 120.94(16) . . ?
C014 C00X H00X 119.5 . . ?
C00G C00Y H00Y 120.0 . . ?
C00G C00Y C019 120.01(16) . . ?
C019 C00Y H00Y 120.0 . . ?
N004 C00Z H00Z 108.7 . . ?
N004 C00Z C01E 110.61(14) . . ?
N004 C00Z C01G 109.17(14) . . ?
C01E C00Z H00Z 108.7 . . ?
C01E C00Z C01G 110.96(15) . . ?
C01G C00Z H00Z 108.7 . . ?
C00W C010 H010 120.1 . . ?
C00W C010 C015 119.86(17) . . ?
C015 C010 H010 120.1 . . ?
C00M C011 H011 119.9 . . ?
C017 C011 C00M 120.26(16) . . ?
C017 C011 H011 119.9 . . ?
C00P C012 H012 120.0 . . ?
C00P C012 C019 120.08(16) . . ?
C019 C012 H012 120.0 . . ?
C00U C013 H013 119.7 . . ?
C00U C013 C01B 120.63(15) . . ?
C01B C013 H013 119.7 . . ?
C00X C014 H014 120.1 . . ?
C015 C014 C00X 119.74(16) . . ?
C015 C014 H014 120.1 . . ?
C010 C015 H015 120.0 . . ?
C014 C015 C010 120.07(17) . . ?
C014 C015 H015 120.0 . . ?
C00J C016 H016 119.5 . . ?
C01F C016 C00J 121.00(16) . . ?
C01F C016 H016 119.5 . . ?
C011 C017 H017 120.5 . . ?
C01F C017 C011 118.92(16) . . ?
C01F C017 H017 120.5 . . ?
C00O C018 H018 120.0 . . ?
C00O C018 C01D 119.99(16) . . ?
C01D C018 H018 120.0 . . ?
C00Y C019 C012 119.90(16) . . ?
C00Y C019 H019 120.1 . . ?
C012 C019 H019 120.1 . . ?
C00Q C01A H01A 119.9 . . ?
C01D C01A C00Q 120.20(16) . . ?
C01D C01A H01A 119.9 . . ?
C00S C01B H01B 120.2 . . ?
C013 C01B C00S 119.63(16) . . ?
C013 C01B H01B 120.2 . . ?
C00V C01C H01C 109.5 . . ?
C00V C01C H01D 109.5 . . ?
C00V C01C H01E 109.5 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C018 C01D H01F 120.0 . . ?
C01A C01D C018 119.97(16) . . ?
C01A C01D H01F 120.0 . . ?
C00Z C01E H01G 109.5 . . ?
C00Z C01E H01H 109.5 . . ?
C00Z C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C016 C01F H01J 119.5 . . ?
C017 C01F C016 120.94(16) . . ?
C017 C01F H01J 119.5 . . ?
C00Z C01G H01K 109.5 . . ?
C00Z C01G H01L 109.5 . . ?
C00Z C01G H01M 109.5 . . ?
H01K C01G H01L 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
C00V C01H H01N 109.5 . . ?
C00V C01H H01O 109.5 . . ?
C00V C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 N004 C00Z C01E -92.67(16) . . . . ?
P001 N004 C00Z C01G 144.96(13) . . . . ?
P001 C009 C00H C00R -174.91(13) . . . . ?
P001 C00A C00W C010 -169.94(13) . . . . ?
P001 C00A C00X C014 168.71(12) . . . . ?
P001 C00C C00O C018 -175.28(13) . . . . ?
P001 C00C C00Q C01A 174.56(13) . . . . ?
P002 N005 C00V C01C 131.58(13) . . . . ?
P002 N005 C00V C01H -106.23(16) . . . . ?
P002 C008 C00K C00D 175.13(12) . . . . ?
P002 C00F C00S C01B -178.68(13) . . . . ?
P002 C00L C00P C012 -168.10(12) . . . . ?
P003 C006 C009 P001 6.35(19) . . . . ?
P003 C006 C009 C00H -169.31(12) . . . . ?
P003 C006 C00I C00T 169.07(13) . . . . ?
P003 C007 C008 P002 13.36(18) . . . . ?
P003 C007 C008 C00K -171.22(11) . . . . ?
P003 C007 C00N C00E 172.29(12) . . . . ?
P003 C00J C00M C011 175.82(12) . . . . ?
P003 C00J C016 C01F -176.27(14) . . . . ?
N004 P001 C009 C006 13.22(15) . . . . ?
N004 P001 C009 C00H -170.98(12) . . . . ?
N004 P001 C00A C00W 89.52(14) . . . . ?
N004 P001 C00A C00X -78.85(14) . . . . ?
N004 P001 C00C C00O -16.29(15) . . . . ?
N004 P001 C00C C00Q 167.87(12) . . . . ?
N005 P002 C008 C007 -177.46(12) . . . . ?
N005 P002 C008 C00K 6.87(13) . . . . ?
N005 P002 C00F C00B 149.71(13) . . . . ?
N005 P002 C00F C00S -31.15(15) . . . . ?
N005 P002 C00L C00G -83.97(13) . . . . ?
N005 P002 C00L C00P 82.72(13) . . . . ?
C006 P003 C007 C008 -111.43(12) . . . . ?
C006 P003 C007 C00N 75.52(13) . . . . ?
C006 P003 C00J C00M 15.05(15) . . . . ?
C006 P003 C00J C016 -168.74(12) . . . . ?
C006 C009 C00H C00R 1.0(2) . . . . ?
C006 C00I C00T C00R -0.1(2) . . . . ?
C007 P003 C006 C009 171.23(12) . . . . ?
C007 P003 C006 C00I 2.55(14) . . . . ?
C007 P003 C00J C00M 118.84(14) . . . . ?
C007 P003 C00J C016 -64.94(13) . . . . ?
C007 C008 C00K C00D -0.8(2) . . . . ?
C008 P002 N005 C00V 171.83(11) . . . . ?
C008 P002 C00F C00B -93.17(14) . . . . ?
C008 P002 C00F C00S 85.97(13) . . . . ?
C008 P002 C00L C00G 156.67(12) . . . . ?
C008 P002 C00L C00P -36.64(14) . . . . ?
C008 C007 C00N C00E -1.0(2) . . . . ?
C009 P001 N004 C00Z 172.40(12) . . . . ?
C009 P001 C00A C00W -31.06(15) . . . . ?
C009 P001 C00A C00X 160.56(12) . . . . ?
C009 P001 C00C C00O 102.26(13) . . . . ?
C009 P001 C00C C00Q -73.58(14) . . . . ?
C009 C006 C00I C00T -0.2(2) . . . . ?
C009 C00H C00R C00T -1.3(2) . . . . ?
C00A P001 N004 C00Z 51.58(15) . . . . ?
C00A P001 C009 C006 138.84(13) . . . . ?
C00A P001 C009 C00H -45.36(14) . . . . ?
C00A P001 C00C C00O -144.14(12) . . . . ?
C00A P001 C00C C00Q 40.03(15) . . . . ?
C00A C00W C010 C015 2.0(3) . . . . ?
C00A C00X C014 C015 1.4(2) . . . . ?
C00B C00F C00S C01B 0.5(2) . . . . ?
C00B C00U C013 C01B 0.4(3) . . . . ?
C00C P001 N004 C00Z -70.10(14) . . . . ?
C00C P001 C009 C006 -110.34(13) . . . . ?
C00C P001 C009 C00H 65.46(13) . . . . ?
C00C P001 C00A C00W -142.98(13) . . . . ?
C00C P001 C00A C00X 48.64(14) . . . . ?
C00C C00O C018 C01D 0.3(3) . . . . ?
C00C C00Q C01A C01D 0.6(3) . . . . ?
C00D C00E C00N C007 -1.3(2) . . . . ?
C00E C00D C00K C008 -1.4(2) . . . . ?
C00F P002 N005 C00V -71.78(13) . . . . ?
C00F P002 C008 C007 60.31(14) . . . . ?
C00F P002 C008 C00K -115.35(11) . . . . ?
C00F P002 C00L C00G 42.12(14) . . . . ?
C00F P002 C00L C00P -151.19(12) . . . . ?
C00F C00B C00U C013 -0.6(2) . . . . ?
C00F C00S C01B C013 -0.8(3) . . . . ?
C00G C00L C00P C012 -1.0(2) . . . . ?
C00G C00Y C019 C012 -0.3(3) . . . . ?
C00H C00R C00T C00I 0.8(2) . . . . ?
C00I C006 C009 P001 175.38(11) . . . . ?
C00I C006 C009 C00H -0.3(2) . . . . ?
C00J P003 C006 C009 -88.37(13) . . . . ?
C00J P003 C006 C00I 102.96(13) . . . . ?
C00J P003 C007 C008 140.64(12) . . . . ?
C00J P003 C007 C00N -32.40(13) . . . . ?
C00J C00M C011 C017 -0.1(2) . . . . ?
C00J C016 C01F C017 0.3(3) . . . . ?
C00K C00D C00E C00N 2.5(2) . . . . ?
C00L P002 N005 C00V 49.97(14) . . . . ?
C00L P002 C008 C007 -55.01(14) . . . . ?
C00L P002 C008 C00K 129.32(11) . . . . ?
C00L P002 C00F C00B 25.11(15) . . . . ?
C00L P002 C00F C00S -155.74(12) . . . . ?
C00L C00G C00Y C019 0.4(2) . . . . ?
C00L C00P C012 C019 1.1(2) . . . . ?
C00M C00J C016 C01F 0.2(2) . . . . ?
C00M C011 C017 C01F 0.6(3) . . . . ?
C00N C007 C008 P002 -173.39(11) . . . . ?
C00N C007 C008 C00K 2.0(2) . . . . ?
C00O C00C C00Q C01A -1.2(2) . . . . ?
C00O C018 C01D C01A -0.9(3) . . . . ?
C00P C012 C019 C00Y -0.4(2) . . . . ?
C00Q C00C C00O C018 0.8(2) . . . . ?
C00Q C01A C01D C018 0.5(3) . . . . ?
C00U C00B C00F P002 179.30(12) . . . . ?
C00U C00B C00F C00S 0.2(2) . . . . ?
C00U C013 C01B C00S 0.3(3) . . . . ?
C00W C00A C00X C014 -0.1(2) . . . . ?
C00W C010 C015 C014 -0.7(3) . . . . ?
C00X C00A C00W C010 -1.6(2) . . . . ?
C00X C014 C015 C010 -1.0(3) . . . . ?
C00Y C00G C00L P002 167.04(12) . . . . ?
C00Y C00G C00L C00P 0.3(2) . . . . ?
C011 C017 C01F C016 -0.7(3) . . . . ?
C016 C00J C00M C011 -0.4(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.011
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 87.4
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.5
_STOE_evaluation_LANA_max_2theta_desired 58.5
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 21362
_STOE_evaluation_LANA_number_refls_outliers 1083
_STOE_evaluation_LANA_number_refls_total 22445
_STOE_evaluation_LANA_number_refls_unique 9387
_STOE_evaluation_LANA_number_refls_written 21362
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.6   12.8   19.0   25.2   31.4   37.6   43.8   50.0   56.2
#----------------------------------------------------------------------------
<Resolution>    5.14   3.12   2.17   1.61   1.31   1.10   0.95   0.84   0.77
N(total)         307    987   1374   2082   3088   3951   4397   4576   1683
<Redundancy>     4.7    4.7    3.1    2.8    2.7    2.5    2.2    1.9    1.4
Complet. [%%]   100.0  100.0   97.3   99.1   99.7   99.8   99.5   99.1   48.0
<I/sigma>      150.7   80.6   49.8   25.9   18.4   10.9    6.8    4.4    2.8
R(int)         0.020  0.020  0.023  0.026  0.031  0.037  0.056  0.073  0.094
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ip3-57
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '5.0 s'
_STOE_measurement_min_exposure_per_frame '5.0 s'
_STOE_measurement_total_exposure_time '55 min'
_STOE_measurement_total_frame_number 654
_STOE_measurement_total_run_number 12
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# 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_ip3-161
_database_code_depnum_ccdc_archive 'CCDC 2477584'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H47 Br0.257 Cl0.743 Co N2 P3, F6 P'
_chemical_formula_sum            'C48 H47 Br0.26 Cl0.74 Co F6 N2 P4'
_chemical_formula_weight         995.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1288(6)
_cell_length_b                   31.464(2)
_cell_length_c                   14.1400(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.761(4)
_cell_angle_gamma                90
_cell_volume                     4475.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13050
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9074
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2047
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19855
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 340 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_oxdiff_ac3_digest_hkl    011f3cb4ebe0d47c214ff40f072c0ad8ed855f
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5040
_reflns_number_total             7815
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          'mix halogen coordination'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl8, Br1}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8) = Uanis(Br1)
4. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Cl8)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00W(H00W)
5.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Z(H00Z), C011(H011), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01G(H01K), C01H(H01L), C01I(H01M), C01K(H01Q), C01M(H01U), C01N(H01V),
 C01O(H01W), C01P(H01X), C01Q(H01Y)
5.c Idealised Me refined as rotating group:
 C01E(H01E,H01F,H01G), C01F(H01H,H01I,H01J), C01J(H01N,H01O,H01P), C01L(H01R,
 H01S,H01T)
;
_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
Co01 Co 0.51705(4) 0.31171(2) 0.66184(3) 0.01959(12) Uani 1 1 d . . . . .
P003 P 0.81295(7) 0.28785(3) 0.67793(5) 0.01871(19) Uani 1 1 d . . . . .
P04 P 0.61258(7) 0.36505(3) 0.57425(5) 0.01839(19) Uani 1 1 d . . . . .
P005 P 0.46526(7) 0.39898(3) 0.76332(5) 0.0196(2) Uani 1 1 d . . . . .
P006 P 0.10592(9) 0.55584(3) 0.81546(6) 0.0330(2) Uani 1 1 d . . . . .
F007 F 0.09060(18) 0.50544(6) 0.80925(14) 0.0460(5) Uani 1 1 d . . . . .
F008 F 0.18024(19) 0.55202(6) 0.92043(13) 0.0472(5) Uani 1 1 d . . . . .
F009 F 0.0297(2) 0.55945(7) 0.71061(14) 0.0595(6) Uani 1 1 d . . . . .
F00A F 0.1223(2) 0.60649(6) 0.82172(13) 0.0529(6) Uani 1 1 d . . . . .
F00B F -0.03196(18) 0.55980(7) 0.85716(15) 0.0545(6) Uani 1 1 d . . . . .
F00C F 0.24374(19) 0.55286(7) 0.77329(15) 0.0650(7) Uani 1 1 d . . . . .
N00D N 0.6651(2) 0.26846(8) 0.67217(16) 0.0202(6) Uani 1 1 d . . . . .
N00E N 0.4647(2) 0.34754(8) 0.76570(16) 0.0195(6) Uani 1 1 d . . . . .
C00F C 0.8503(3) 0.31748(9) 0.57288(19) 0.0174(7) Uani 1 1 d . . . . .
C00G C 0.7880(3) 0.43256(10) 0.6262(2) 0.0223(7) Uani 1 1 d . . . . .
H00G H 0.825546 0.425536 0.569794 0.027 Uiso 1 1 calc R U . . .
C00H C 0.8413(3) 0.32330(10) 0.7779(2) 0.0220(7) Uani 1 1 d . . . . .
C00I C 0.3439(3) 0.42406(10) 0.6763(2) 0.0209(7) Uani 1 1 d . . . . .
C00J C 1.0197(3) 0.24284(10) 0.7804(2) 0.0219(7) Uani 1 1 d . . . . .
H00J H 1.007270 0.261400 0.831621 0.026 Uiso 1 1 calc R U . . .
C00K C 0.9713(3) 0.30992(10) 0.5375(2) 0.0219(7) Uani 1 1 d . . . . .
H00K H 1.035081 0.291934 0.572080 0.026 Uiso 1 1 calc R U . . .
C00L C 0.7615(3) 0.34683(9) 0.52394(19) 0.0175(7) Uani 1 1 d . . . . .
C00M C 0.6773(3) 0.41001(9) 0.6490(2) 0.0185(7) Uani 1 1 d . . . . .
C00N C 0.9191(3) 0.35944(10) 0.7755(2) 0.0256(8) Uani 1 1 d . . . . .
H00N H 0.953398 0.367108 0.718135 0.031 Uiso 1 1 calc R U . . .
C00O C 0.4947(3) 0.43224(10) 0.4605(2) 0.0256(8) Uani 1 1 d . . . . .
H00O H 0.545261 0.451352 0.502312 0.031 Uiso 1 1 calc R U . . .
C00P C 0.2575(3) 0.39965(10) 0.6142(2) 0.0256(8) Uani 1 1 d . . . . .
H00P H 0.259368 0.369498 0.617595 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.9998(3) 0.32795(10) 0.4539(2) 0.0262(8) Uani 1 1 d . . . . .
H00Q H 1.082864 0.322338 0.431501 0.031 Uiso 1 1 calc R U . . .
C00R C 0.3848(3) 0.32678(10) 0.8361(2) 0.0249(8) Uani 1 1 d . . . . .
H00R H 0.409585 0.340325 0.899703 0.030 Uiso 1 1 calc R U . . .
C00S C 0.9094(3) 0.35403(10) 0.4021(2) 0.0236(8) Uani 1 1 d . . . . .
H00S H 0.927327 0.365135 0.342497 0.028 Uiso 1 1 calc R U . . .
C00T C 0.7916(3) 0.36391(10) 0.4382(2) 0.0213(7) Uani 1 1 d . . . . .
H00T H 0.730283 0.382711 0.403675 0.026 Uiso 1 1 calc R U . . .
C00U C 0.8438(3) 0.46462(10) 0.6834(2) 0.0241(8) Uani 1 1 d . . . . .
H00U H 0.919179 0.479450 0.666351 0.029 Uiso 1 1 calc R U . . .
C00V C 0.7903(3) 0.47531(10) 0.7656(2) 0.0249(8) Uani 1 1 d . . . . .
H00V H 0.829842 0.497109 0.805933 0.030 Uiso 1 1 calc R U . . .
C00W C 0.6433(3) 0.22343(10) 0.6420(2) 0.0249(8) Uani 1 1 d . . . . .
H00W H 0.728033 0.207749 0.661586 0.030 Uiso 1 1 calc R U . . .
C00X C 0.7933(3) 0.31183(11) 0.8626(2) 0.0304(8) Uani 1 1 d . . . . .
H00X H 0.740164 0.287069 0.865146 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.4389(3) 0.42027(10) 0.8781(2) 0.0217(7) Uani 1 1 d . . . . .
C00Z C 0.3403(3) 0.46827(10) 0.6696(2) 0.0250(8) Uani 1 1 d . . . . .
H00Z H 0.400638 0.484916 0.710772 0.030 Uiso 1 1 calc R U . . .
C010 C 0.9401(3) 0.24692(10) 0.6948(2) 0.0204(7) Uani 1 1 d . . . . .
C011 C 0.6788(3) 0.45408(10) 0.7888(2) 0.0228(7) Uani 1 1 d . . . . .
H011 H 0.640937 0.462172 0.844462 0.027 Uiso 1 1 calc R U . . .
C012 C 0.5083(3) 0.38861(10) 0.47448(19) 0.0196(7) Uani 1 1 d . . . . .
C013 C 0.6207(3) 0.42106(9) 0.7324(2) 0.0186(7) Uani 1 1 d . . . . .
C014 C 0.4340(3) 0.36136(11) 0.4124(2) 0.0289(8) Uani 1 1 d . . . . .
H014 H 0.442319 0.331520 0.421513 0.035 Uiso 1 1 calc R U . . .
C015 C 1.1171(3) 0.21203(11) 0.7924(2) 0.0311(8) Uani 1 1 d . . . . .
H015 H 1.171877 0.209809 0.851536 0.037 Uiso 1 1 calc R U . . .
C016 C 1.1360(3) 0.18432(10) 0.7191(2) 0.0327(8) Uani 1 1 d . . . . .
H016 H 1.203377 0.163211 0.727715 0.039 Uiso 1 1 calc R U . . .
C017 C 0.3476(3) 0.37698(12) 0.3372(2) 0.0354(9) Uani 1 1 d . . . . .
H017 H 0.298041 0.358056 0.294321 0.043 Uiso 1 1 calc R U . . .
C018 C 0.5314(3) 0.41144(10) 0.9561(2) 0.0268(8) Uani 1 1 d . . . . .
H018 H 0.610165 0.396227 0.947698 0.032 Uiso 1 1 calc R U . . .
C019 C 0.9596(3) 0.21847(11) 0.6214(2) 0.0296(8) Uani 1 1 d . . . . .
H019 H 0.905137 0.220510 0.562086 0.036 Uiso 1 1 calc R U . . .
C01A C 0.4076(3) 0.44786(11) 0.3858(2) 0.0313(8) Uani 1 1 d . . . . .
H01A H 0.398564 0.477658 0.376240 0.038 Uiso 1 1 calc R U . . .
C01B C 1.0565(3) 0.18760(11) 0.6340(2) 0.0309(8) Uani 1 1 d . . . . .
H01B H 1.068260 0.168529 0.583584 0.037 Uiso 1 1 calc R U . . .
C01C C 0.3343(3) 0.42020(12) 0.3254(2) 0.0348(9) Uani 1 1 d . . . . .
H01C H 0.273646 0.431092 0.274870 0.042 Uiso 1 1 calc R U . . .
C01D C 0.9470(3) 0.38439(12) 0.8556(2) 0.0367(9) Uani 1 1 d . . . . .
H01D H 0.998375 0.409528 0.853110 0.044 Uiso 1 1 calc R U . . .
C01E C 0.4204(3) 0.28022(10) 0.8443(2) 0.0306(8) Uani 1 1 d . . . . .
H01E H 0.394594 0.266176 0.783037 0.046 Uiso 1 1 calc R U . . .
H01F H 0.373349 0.267019 0.893394 0.046 Uiso 1 1 calc R U . . .
H01G H 0.516540 0.277256 0.861706 0.046 Uiso 1 1 calc R U . . .
C01F C 0.5359(3) 0.20232(10) 0.6911(2) 0.0338(9) Uani 1 1 d . . . . .
H01H H 0.557130 0.205098 0.760257 0.051 Uiso 1 1 calc R U . . .
H01I H 0.530577 0.172143 0.673904 0.051 Uiso 1 1 calc R U . . .
H01J H 0.450304 0.216023 0.670975 0.051 Uiso 1 1 calc R U . . .
C01G C 0.1688(3) 0.42031(11) 0.5473(2) 0.0319(8) Uani 1 1 d . . . . .
H01K H 0.109181 0.404037 0.504756 0.038 Uiso 1 1 calc R U . . .
C01H C 0.9000(3) 0.37266(13) 0.9386(3) 0.0449(11) Uani 1 1 d . . . . .
H01L H 0.920507 0.389526 0.994137 0.054 Uiso 1 1 calc R U . . .
C01I C 0.1655(3) 0.46366(11) 0.5415(2) 0.0301(8) Uani 1 1 d . . . . .
H01M H 0.104889 0.477093 0.494393 0.036 Uiso 1 1 calc R U . . .
C01J C 0.2367(3) 0.33250(11) 0.8092(2) 0.0357(9) Uani 1 1 d . . . . .
H01N H 0.216017 0.362871 0.802933 0.054 Uiso 1 1 calc R U . . .
H01O H 0.188653 0.320127 0.858796 0.054 Uiso 1 1 calc R U . . .
H01P H 0.209523 0.318207 0.748438 0.054 Uiso 1 1 calc R U . . .
C01K C 0.3236(3) 0.44218(11) 0.8914(2) 0.0324(9) Uani 1 1 d . . . . .
H01Q H 0.259970 0.448465 0.838450 0.039 Uiso 1 1 calc R U . . .
C01L C 0.6147(3) 0.21992(11) 0.5340(2) 0.0340(9) Uani 1 1 d . . . . .
H01R H 0.527832 0.232627 0.512933 0.051 Uiso 1 1 calc R U . . .
H01S H 0.613945 0.189913 0.515395 0.051 Uiso 1 1 calc R U . . .
H01T H 0.683784 0.234970 0.504279 0.051 Uiso 1 1 calc R U . . .
C01M C 0.2491(3) 0.48801(11) 0.6030(2) 0.0299(8) Uani 1 1 d . . . . .
H01U H 0.244397 0.518139 0.599957 0.036 Uiso 1 1 calc R U . . .
C01N C 0.8230(3) 0.33648(13) 0.9426(2) 0.0386(10) Uani 1 1 d . . . . .
H01V H 0.790777 0.328680 1.000591 0.046 Uiso 1 1 calc R U . . .
C01O C 0.5088(3) 0.42480(11) 1.0461(2) 0.0342(9) Uani 1 1 d . . . . .
H01W H 0.572489 0.418943 1.099403 0.041 Uiso 1 1 calc R U . . .
C01P C 0.3949(4) 0.44643(11) 1.0584(2) 0.0413(10) Uani 1 1 d . . . . .
H01X H 0.380206 0.455693 1.120239 0.050 Uiso 1 1 calc R U . . .
C01Q C 0.3013(4) 0.45491(12) 0.9820(2) 0.0420(10) Uani 1 1 d . . . . .
H01Y H 0.221673 0.469451 0.991372 0.050 Uiso 1 1 calc R U . . .
Br1 Br 0.32987(5) 0.28509(2) 0.56834(4) 0.0305(2) Uani 0.257(2) 1 d . . P A 2
Cl8 Cl 0.32987(5) 0.28509(2) 0.56834(4) 0.0305(2) Uani 0.743(2) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 P04 2.3600(9) . ?
Co01 N00D 2.018(2) . ?
Co01 N00E 1.973(2) . ?
Co01 Br1 2.3352(7) . ?
Co01 Cl8 2.3352(7) . ?
P003 N00D 1.610(2) . ?
P003 C00F 1.831(3) . ?
P003 C00H 1.797(3) . ?
P003 C010 1.817(3) . ?
P04 C00L 1.834(3) . ?
P04 C00M 1.840(3) . ?
P04 C012 1.818(3) . ?
P005 N00E 1.619(2) . ?
P005 C00I 1.814(3) . ?
P005 C00Y 1.805(3) . ?
P005 C013 1.820(3) . ?
P006 F007 1.595(2) . ?
P006 F008 1.588(2) . ?
P006 F009 1.593(2) . ?
P006 F00A 1.604(2) . ?
P006 F00B 1.583(2) . ?
P006 F00C 1.584(2) . ?
N00D C00W 1.488(4) . ?
N00E C00R 1.504(3) . ?
C00F C00K 1.397(4) . ?
C00F C00L 1.412(4) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.396(4) . ?
C00G C00U 1.372(4) . ?
C00H C00N 1.386(4) . ?
C00H C00X 1.392(4) . ?
C00I C00P 1.395(4) . ?
C00I C00Z 1.394(4) . ?
C00J H00J 0.9500 . ?
C00J C010 1.379(4) . ?
C00J C015 1.379(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.373(4) . ?
C00L C00T 1.393(4) . ?
C00M C013 1.414(4) . ?
C00N H00N 0.9500 . ?
C00N C01D 1.380(4) . ?
C00O H00O 0.9500 . ?
C00O C012 1.392(4) . ?
C00O C01A 1.384(4) . ?
C00P H00P 0.9500 . ?
C00P C01G 1.387(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.375(4) . ?
C00R H00R 1.0000 . ?
C00R C01E 1.510(4) . ?
C00R C01J 1.514(4) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.386(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.380(4) . ?
C00V H00V 0.9500 . ?
C00V C011 1.385(4) . ?
C00W H00W 1.0000 . ?
C00W C01F 1.511(4) . ?
C00W C01L 1.525(4) . ?
C00X H00X 0.9500 . ?
C00X C01N 1.375(4) . ?
C00Y C018 1.389(4) . ?
C00Y C01K 1.388(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C01M 1.386(4) . ?
C010 C019 1.402(4) . ?
C011 H011 0.9500 . ?
C011 C013 1.397(4) . ?
C012 C014 1.385(4) . ?
C014 H014 0.9500 . ?
C014 C017 1.385(4) . ?
C015 H015 0.9500 . ?
C015 C016 1.385(4) . ?
C016 H016 0.9500 . ?
C016 C01B 1.370(4) . ?
C017 H017 0.9500 . ?
C017 C01C 1.375(5) . ?
C018 H018 0.9500 . ?
C018 C01O 1.385(4) . ?
C019 H019 0.9500 . ?
C019 C01B 1.378(4) . ?
C01A H01A 0.9500 . ?
C01A C01C 1.374(4) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01H 1.368(5) . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01G H01K 0.9500 . ?
C01G C01I 1.366(4) . ?
C01H H01L 0.9500 . ?
C01H C01N 1.385(5) . ?
C01I H01M 0.9500 . ?
C01I C01M 1.374(4) . ?
C01J H01N 0.9800 . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01K H01Q 0.9500 . ?
C01K C01Q 1.385(4) . ?
C01L H01R 0.9800 . ?
C01L H01S 0.9800 . ?
C01L H01T 0.9800 . ?
C01M H01U 0.9500 . ?
C01N H01V 0.9500 . ?
C01O H01W 0.9500 . ?
C01O C01P 1.368(4) . ?
C01P H01X 0.9500 . ?
C01P C01Q 1.377(4) . ?
C01Q H01Y 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00D Co01 P04 99.81(7) . . ?
N00D Co01 Br1 110.26(7) . . ?
N00D Co01 Cl8 110.26(7) . . ?
N00E Co01 P04 98.46(7) . . ?
N00E Co01 N00D 126.46(9) . . ?
N00E Co01 Br1 110.78(7) . . ?
N00E Co01 Cl8 110.78(7) . . ?
Br1 Co01 P04 108.28(3) . . ?
Cl8 Co01 P04 108.28(3) . . ?
N00D P003 C00F 115.58(12) . . ?
N00D P003 C00H 109.68(13) . . ?
N00D P003 C010 112.25(14) . . ?
C00H P003 C00F 107.05(14) . . ?
C00H P003 C010 106.94(13) . . ?
C010 P003 C00F 104.84(13) . . ?
C00L P04 Co01 112.83(10) . . ?
C00L P04 C00M 102.10(13) . . ?
C00M P04 Co01 112.68(10) . . ?
C012 P04 Co01 117.43(10) . . ?
C012 P04 C00L 104.82(12) . . ?
C012 P04 C00M 105.53(14) . . ?
N00E P005 C00I 116.43(13) . . ?
N00E P005 C00Y 110.55(13) . . ?
N00E P005 C013 113.09(13) . . ?
C00I P005 C013 101.96(13) . . ?
C00Y P005 C00I 106.75(14) . . ?
C00Y P005 C013 107.35(13) . . ?
F007 P006 F00A 179.64(12) . . ?
F008 P006 F007 90.49(11) . . ?
F008 P006 F009 179.28(13) . . ?
F008 P006 F00A 89.37(11) . . ?
F009 P006 F007 89.21(11) . . ?
F009 P006 F00A 90.94(11) . . ?
F00B P006 F007 90.82(11) . . ?
F00B P006 F008 89.98(11) . . ?
F00B P006 F009 89.37(12) . . ?
F00B P006 F00A 89.51(11) . . ?
F00B P006 F00C 178.88(13) . . ?
F00C P006 F007 90.26(12) . . ?
F00C P006 F008 90.32(11) . . ?
F00C P006 F009 90.33(12) . . ?
F00C P006 F00A 89.41(12) . . ?
P003 N00D Co01 115.28(14) . . ?
C00W N00D Co01 122.49(17) . . ?
C00W N00D P003 118.76(18) . . ?
P005 N00E Co01 123.62(13) . . ?
C00R N00E Co01 117.22(18) . . ?
C00R N00E P005 116.85(18) . . ?
C00K C00F P003 118.5(2) . . ?
C00K C00F C00L 118.1(3) . . ?
C00L C00F P003 123.4(2) . . ?
C00M C00G H00G 119.2 . . ?
C00U C00G H00G 119.2 . . ?
C00U C00G C00M 121.6(3) . . ?
C00N C00H P003 121.9(2) . . ?
C00N C00H C00X 119.4(3) . . ?
C00X C00H P003 118.4(2) . . ?
C00P C00I P005 120.8(2) . . ?
C00Z C00I P005 119.3(2) . . ?
C00Z C00I C00P 119.8(3) . . ?
C010 C00J H00J 119.7 . . ?
C015 C00J H00J 119.7 . . ?
C015 C00J C010 120.6(3) . . ?
C00F C00K H00K 119.3 . . ?
C00Q C00K C00F 121.3(3) . . ?
C00Q C00K H00K 119.3 . . ?
C00F C00L P04 121.3(2) . . ?
C00T C00L P04 119.4(2) . . ?
C00T C00L C00F 119.1(3) . . ?
C00G C00M P04 120.0(2) . . ?
C00G C00M C013 118.9(3) . . ?
C013 C00M P04 121.1(2) . . ?
C00H C00N H00N 119.7 . . ?
C01D C00N C00H 120.5(3) . . ?
C01D C00N H00N 119.7 . . ?
C012 C00O H00O 119.9 . . ?
C01A C00O H00O 119.9 . . ?
C01A C00O C012 120.2(3) . . ?
C00I C00P H00P 120.7 . . ?
C01G C00P C00I 118.6(3) . . ?
C01G C00P H00P 120.7 . . ?
C00K C00Q H00Q 119.6 . . ?
C00K C00Q C00S 120.7(3) . . ?
C00S C00Q H00Q 119.6 . . ?
N00E C00R H00R 108.2 . . ?
N00E C00R C01E 109.2(2) . . ?
N00E C00R C01J 112.1(2) . . ?
C01E C00R H00R 108.2 . . ?
C01E C00R C01J 110.8(3) . . ?
C01J C00R H00R 108.2 . . ?
C00Q C00S H00S 120.4 . . ?
C00Q C00S C00T 119.1(3) . . ?
C00T C00S H00S 120.4 . . ?
C00L C00T H00T 119.3 . . ?
C00S C00T C00L 121.3(3) . . ?
C00S C00T H00T 119.3 . . ?
C00G C00U H00U 120.0 . . ?
C00G C00U C00V 120.0(3) . . ?
C00V C00U H00U 120.0 . . ?
C00U C00V H00V 120.2 . . ?
C00U C00V C011 119.6(3) . . ?
C011 C00V H00V 120.2 . . ?
N00D C00W H00W 107.3 . . ?
N00D C00W C01F 112.2(2) . . ?
N00D C00W C01L 111.1(3) . . ?
C01F C00W H00W 107.3 . . ?
C01F C00W C01L 111.4(3) . . ?
C01L C00W H00W 107.3 . . ?
C00H C00X H00X 120.1 . . ?
C01N C00X C00H 119.8(3) . . ?
C01N C00X H00X 120.1 . . ?
C018 C00Y P005 118.9(2) . . ?
C01K C00Y P005 121.5(2) . . ?
C01K C00Y C018 119.4(3) . . ?
C00I C00Z H00Z 119.9 . . ?
C01M C00Z C00I 120.2(3) . . ?
C01M C00Z H00Z 119.9 . . ?
C00J C010 P003 120.9(2) . . ?
C00J C010 C019 118.2(3) . . ?
C019 C010 P003 121.0(2) . . ?
C00V C011 H011 119.2 . . ?
C00V C011 C013 121.6(3) . . ?
C013 C011 H011 119.2 . . ?
C00O C012 P04 123.5(2) . . ?
C014 C012 P04 117.5(2) . . ?
C014 C012 C00O 118.9(3) . . ?
C00M C013 P005 123.6(2) . . ?
C011 C013 P005 117.7(2) . . ?
C011 C013 C00M 118.3(3) . . ?
C012 C014 H014 119.5 . . ?
C012 C014 C017 120.9(3) . . ?
C017 C014 H014 119.5 . . ?
C00J C015 H015 119.7 . . ?
C00J C015 C016 120.7(3) . . ?
C016 C015 H015 119.7 . . ?
C015 C016 H016 120.3 . . ?
C01B C016 C015 119.4(3) . . ?
C01B C016 H016 120.3 . . ?
C014 C017 H017 120.4 . . ?
C01C C017 C014 119.2(3) . . ?
C01C C017 H017 120.4 . . ?
C00Y C018 H018 120.0 . . ?
C01O C018 C00Y 120.0(3) . . ?
C01O C018 H018 120.0 . . ?
C010 C019 H019 119.5 . . ?
C01B C019 C010 121.0(3) . . ?
C01B C019 H019 119.5 . . ?
C00O C01A H01A 120.1 . . ?
C01C C01A C00O 119.9(3) . . ?
C01C C01A H01A 120.1 . . ?
C016 C01B C019 120.2(3) . . ?
C016 C01B H01B 119.9 . . ?
C019 C01B H01B 119.9 . . ?
C017 C01C H01C 119.6 . . ?
C01A C01C C017 120.9(3) . . ?
C01A C01C H01C 119.6 . . ?
C00N C01D H01D 120.2 . . ?
C01H C01D C00N 119.5(3) . . ?
C01H C01D H01D 120.2 . . ?
C00R C01E H01E 109.5 . . ?
C00R C01E H01F 109.5 . . ?
C00R C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C00W C01F H01H 109.5 . . ?
C00W C01F H01I 109.5 . . ?
C00W C01F H01J 109.5 . . ?
H01H C01F H01I 109.5 . . ?
H01H C01F H01J 109.5 . . ?
H01I C01F H01J 109.5 . . ?
C00P C01G H01K 119.4 . . ?
C01I C01G C00P 121.2(3) . . ?
C01I C01G H01K 119.4 . . ?
C01D C01H H01L 119.6 . . ?
C01D C01H C01N 120.7(3) . . ?
C01N C01H H01L 119.6 . . ?
C01G C01I H01M 119.7 . . ?
C01G C01I C01M 120.6(3) . . ?
C01M C01I H01M 119.7 . . ?
C00R C01J H01N 109.5 . . ?
C00R C01J H01O 109.5 . . ?
C00R C01J H01P 109.5 . . ?
H01N C01J H01O 109.5 . . ?
H01N C01J H01P 109.5 . . ?
H01O C01J H01P 109.5 . . ?
C00Y C01K H01Q 120.0 . . ?
C01Q C01K C00Y 120.0(3) . . ?
C01Q C01K H01Q 120.0 . . ?
C00W C01L H01R 109.5 . . ?
C00W C01L H01S 109.5 . . ?
C00W C01L H01T 109.5 . . ?
H01R C01L H01S 109.5 . . ?
H01R C01L H01T 109.5 . . ?
H01S C01L H01T 109.5 . . ?
C00Z C01M H01U 120.3 . . ?
C01I C01M C00Z 119.5(3) . . ?
C01I C01M H01U 120.3 . . ?
C00X C01N C01H 120.0(3) . . ?
C00X C01N H01V 120.0 . . ?
C01H C01N H01V 120.0 . . ?
C018 C01O H01W 120.0 . . ?
C01P C01O C018 120.0(3) . . ?
C01P C01O H01W 120.0 . . ?
C01O C01P H01X 119.7 . . ?
C01O C01P C01Q 120.7(3) . . ?
C01Q C01P H01X 119.7 . . ?
C01K C01Q H01Y 120.1 . . ?
C01P C01Q C01K 119.8(3) . . ?
C01P C01Q H01Y 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 P04 C00L C00F -34.7(3) . . . . ?
Co01 P04 C00L C00T 148.7(2) . . . . ?
Co01 P04 C00M C00G 148.3(2) . . . . ?
Co01 P04 C00M C013 -28.7(2) . . . . ?
Co01 P04 C012 C00O 130.6(2) . . . . ?
Co01 P04 C012 C014 -46.0(2) . . . . ?
Co01 N00D C00W C01F -55.5(3) . . . . ?
Co01 N00D C00W C01L 70.0(3) . . . . ?
Co01 N00E C00R C01E 29.5(3) . . . . ?
Co01 N00E C00R C01J -93.8(3) . . . . ?
P003 N00D C00W C01F 146.5(2) . . . . ?
P003 N00D C00W C01L -88.0(3) . . . . ?
P003 C00F C00K C00Q 173.6(2) . . . . ?
P003 C00F C00L P04 11.3(3) . . . . ?
P003 C00F C00L C00T -172.2(2) . . . . ?
P003 C00H C00N C01D -175.3(2) . . . . ?
P003 C00H C00X C01N 174.5(2) . . . . ?
P003 C010 C019 C01B 179.6(2) . . . . ?
P04 C00L C00T C00S 173.9(2) . . . . ?
P04 C00M C013 P005 -10.7(3) . . . . ?
P04 C00M C013 C011 176.7(2) . . . . ?
P04 C012 C014 C017 177.0(2) . . . . ?
P005 N00E C00R C01E -167.1(2) . . . . ?
P005 N00E C00R C01J 69.6(3) . . . . ?
P005 C00I C00P C01G -178.4(2) . . . . ?
P005 C00I C00Z C01M 179.4(2) . . . . ?
P005 C00Y C018 C01O -175.4(3) . . . . ?
P005 C00Y C01K C01Q 174.4(3) . . . . ?
N00D P003 C00F C00K -135.0(2) . . . . ?
N00D P003 C00F C00L 43.2(3) . . . . ?
N00D P003 C00H C00N -145.6(2) . . . . ?
N00D P003 C00H C00X 40.2(3) . . . . ?
N00D P003 C010 C00J -109.0(2) . . . . ?
N00D P003 C010 C019 70.6(3) . . . . ?
N00E P005 C00I C00P -1.3(3) . . . . ?
N00E P005 C00I C00Z -179.1(2) . . . . ?
N00E P005 C00Y C018 62.2(3) . . . . ?
N00E P005 C00Y C01K -112.5(3) . . . . ?
N00E P005 C013 C00M 54.7(3) . . . . ?
N00E P005 C013 C011 -132.6(2) . . . . ?
C00F P003 N00D Co01 -63.52(17) . . . . ?
C00F P003 N00D C00W 96.0(2) . . . . ?
C00F P003 C00H C00N -19.5(3) . . . . ?
C00F P003 C00H C00X 166.3(2) . . . . ?
C00F P003 C010 C00J 124.8(2) . . . . ?
C00F P003 C010 C019 -55.6(3) . . . . ?
C00F C00K C00Q C00S -0.2(5) . . . . ?
C00F C00L C00T C00S -2.7(4) . . . . ?
C00G C00M C013 P005 172.3(2) . . . . ?
C00G C00M C013 C011 -0.4(4) . . . . ?
C00G C00U C00V C011 -1.3(4) . . . . ?
C00H P003 N00D Co01 57.57(17) . . . . ?
C00H P003 N00D C00W -142.9(2) . . . . ?
C00H P003 C00F C00K 102.5(2) . . . . ?
C00H P003 C00F C00L -79.3(3) . . . . ?
C00H P003 C010 C00J 11.3(3) . . . . ?
C00H P003 C010 C019 -169.1(2) . . . . ?
C00H C00N C01D C01H 1.6(5) . . . . ?
C00H C00X C01N C01H 0.3(5) . . . . ?
C00I P005 N00E Co01 67.74(18) . . . . ?
C00I P005 N00E C00R -94.5(2) . . . . ?
C00I P005 C00Y C018 -170.2(2) . . . . ?
C00I P005 C00Y C01K 15.0(3) . . . . ?
C00I P005 C013 C00M -71.1(3) . . . . ?
C00I P005 C013 C011 101.6(2) . . . . ?
C00I C00P C01G C01I 0.3(4) . . . . ?
C00I C00Z C01M C01I -2.3(4) . . . . ?
C00J C010 C019 C01B -0.8(5) . . . . ?
C00J C015 C016 C01B -0.2(5) . . . . ?
C00K C00F C00L P04 -170.5(2) . . . . ?
C00K C00F C00L C00T 6.0(4) . . . . ?
C00K C00Q C00S C00T 3.6(5) . . . . ?
C00L P04 C00M C00G 27.0(3) . . . . ?
C00L P04 C00M C013 -150.0(2) . . . . ?
C00L P04 C012 C00O -103.2(3) . . . . ?
C00L P04 C012 C014 80.1(2) . . . . ?
C00L C00F C00K C00Q -4.7(4) . . . . ?
C00M P04 C00L C00F 86.5(3) . . . . ?
C00M P04 C00L C00T -90.1(2) . . . . ?
C00M P04 C012 C00O 4.1(3) . . . . ?
C00M P04 C012 C014 -172.5(2) . . . . ?
C00M C00G C00U C00V -0.1(5) . . . . ?
C00N C00H C00X C01N 0.2(4) . . . . ?
C00N C01D C01H C01N -1.1(5) . . . . ?
C00O C012 C014 C017 0.2(4) . . . . ?
C00O C01A C01C C017 -1.0(5) . . . . ?
C00P C00I C00Z C01M 1.6(4) . . . . ?
C00P C01G C01I C01M -1.0(5) . . . . ?
C00Q C00S C00T C00L -2.2(4) . . . . ?
C00U C00G C00M P04 -176.1(2) . . . . ?
C00U C00G C00M C013 0.9(4) . . . . ?
C00U C00V C011 C013 1.9(5) . . . . ?
C00V C011 C013 P005 -174.1(2) . . . . ?
C00V C011 C013 C00M -1.0(4) . . . . ?
C00X C00H C00N C01D -1.1(4) . . . . ?
C00Y P005 N00E Co01 -170.26(14) . . . . ?
C00Y P005 N00E C00R 27.5(2) . . . . ?
C00Y P005 C00I C00P -125.2(2) . . . . ?
C00Y P005 C00I C00Z 56.9(3) . . . . ?
C00Y P005 C013 C00M 176.9(2) . . . . ?
C00Y P005 C013 C011 -10.4(3) . . . . ?
C00Y C018 C01O C01P 0.5(5) . . . . ?
C00Y C01K C01Q C01P 1.2(5) . . . . ?
C00Z C00I C00P C01G -0.5(4) . . . . ?
C010 P003 N00D Co01 176.30(13) . . . . ?
C010 P003 N00D C00W -24.2(2) . . . . ?
C010 P003 C00F C00K -10.9(3) . . . . ?
C010 P003 C00F C00L 167.3(2) . . . . ?
C010 P003 C00H C00N 92.5(3) . . . . ?
C010 P003 C00H C00X -81.7(2) . . . . ?
C010 C00J C015 C016 -0.7(5) . . . . ?
C010 C019 C01B C016 -0.1(5) . . . . ?
C012 P04 C00L C00F -163.6(2) . . . . ?
C012 P04 C00L C00T 19.8(3) . . . . ?
C012 P04 C00M C00G -82.3(2) . . . . ?
C012 P04 C00M C013 100.7(2) . . . . ?
C012 C00O C01A C01C 0.1(4) . . . . ?
C012 C014 C017 C01C -1.1(5) . . . . ?
C013 P005 N00E Co01 -49.86(18) . . . . ?
C013 P005 N00E C00R 147.92(19) . . . . ?
C013 P005 C00I C00P 122.3(2) . . . . ?
C013 P005 C00I C00Z -55.5(3) . . . . ?
C013 P005 C00Y C018 -61.5(3) . . . . ?
C013 P005 C00Y C01K 123.8(3) . . . . ?
C014 C017 C01C C01A 1.5(5) . . . . ?
C015 C00J C010 P003 -179.2(2) . . . . ?
C015 C00J C010 C019 1.2(4) . . . . ?
C015 C016 C01B C019 0.6(5) . . . . ?
C018 C00Y C01K C01Q -0.3(5) . . . . ?
C018 C01O C01P C01Q 0.4(6) . . . . ?
C01A C00O C012 P04 -176.3(2) . . . . ?
C01A C00O C012 C014 0.2(4) . . . . ?
C01D C01H C01N C00X 0.2(5) . . . . ?
C01G C01I C01M C00Z 2.0(5) . . . . ?
C01K C00Y C018 C01O -0.6(5) . . . . ?
C01O C01P C01Q C01K -1.3(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   0.1
_STOE_evaluation_integration_EMS 0.011
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 85.6
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.5
_STOE_evaluation_LANA_max_2theta_desired 58.5
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 23954
_STOE_evaluation_LANA_number_refls_outliers 841
_STOE_evaluation_LANA_number_refls_total 24795
_STOE_evaluation_LANA_number_refls_unique 10607
_STOE_evaluation_LANA_number_refls_written 23954
_STOE_evaluation_LANA_OR_c1      0.050
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      1.0
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.8   13.0   19.2   25.4   31.6   37.8   44.0   50.2   56.4
#----------------------------------------------------------------------------
<Resolution>    5.05   3.07   2.14   1.60   1.30   1.09   0.95   0.84   0.77
N(total)         389   1191   1649   2550   3775   4538   4761   4450   1492
<Redundancy>     5.0    4.7    3.1    2.9    2.9    2.6    2.1    1.7    1.3
Complet. [%%]    98.6   99.1   98.8   99.9   99.4   99.5   98.6   95.1   42.7
<I/sigma>       70.9   42.8   26.3   17.3    8.9    5.1    2.9    1.5    1.0
R(int)         0.018  0.019  0.022  0.026  0.042  0.067  0.105  0.183  0.242
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     IP3-161
_STOE_measurement_max_exposure_per_frame '45.0 s'
_STOE_measurement_mean_exposure_per_frame '45.0 s'
_STOE_measurement_min_exposure_per_frame '45.0 s'
_STOE_measurement_total_exposure_time '4.2 h'
_STOE_measurement_total_frame_number 340
_STOE_measurement_total_run_number 7
_STOE_measurement_tube_power     '50.0 W'



# ===END

