#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:33:52 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133953
loop_
_publ_author_name
'López-Plá, Jessica M'
'Obies, Mohammed'
'Zahariou, Georgia'
'Pissas, Michael'
'Sanakis, Yiannis'
'McGrady, John E.'
'Raptis, Raphael G.'
_publ_section_title
;
 Pyrazolate-supported Cr₃(μ₃-O) cores;
 homovalent CrIII3 and mixed-valent CrIII2CrIV.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14117
_journal_page_last               14120
_journal_paper_doi               10.1039/d4cc05161k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C18 H12 Br3 Cl6 Cr3 N12 O, C H2 Cl2, 2(C24 H20 P)'
_chemical_formula_sum            'C67 H54 Br3 Cl8 Cr3 N12 O P2'
_chemical_formula_weight         1784.49
_chemical_name_common            (PPh4)2[Cr3(m3-O)(m-4-Cl-pz)6Br3].CH2Cl2,
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0399(10)
_cell_length_b                   17.8794(8)
_cell_length_c                   16.9017(7)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      3.04
_cell_volume                     7264.7(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            160232
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_min         2.947
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0757 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.8707. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       needle
_exptl_crystal_F_000             3564
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, Et2O'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.403(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14916
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+6.8956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                12071
_reflns_number_total             14916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05161k2.cif
_cod_data_source_block           jlp111_a_pl
_cod_depositor_comments
'Adding full bibliography for 7133952--7133953.cif.'
_cod_database_code               7133953
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.597(9)
 0.403(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.08263(3) 0.21377(4) 0.20675(5) 0.0370(2) Uani 1 1 d . . . . .
Br2 Br -0.25094(3) -0.13637(4) 0.24909(5) 0.02905(16) Uani 1 1 d . . . . .
Br3 Br -0.38949(3) 0.24186(4) 0.25094(5) 0.03282(18) Uani 1 1 d . . . . .
Cr1 Cr -0.17304(4) 0.14990(6) 0.22407(6) 0.0190(2) Uani 1 1 d . . . . .
Cr2 Cr -0.24628(4) 0.00155(5) 0.24483(7) 0.0159(2) Uani 1 1 d . . . . .
Cr3 Cr -0.30505(4) 0.16293(5) 0.24493(7) 0.0175(2) Uani 1 1 d . . . . .
Cl1 Cl -0.11410(10) -0.04409(14) -0.04483(13) 0.0486(6) Uani 1 1 d . . . . .
Cl2 Cl -0.04160(10) -0.04646(14) 0.42924(17) 0.0588(7) Uani 1 1 d . . . . .
Cl3 Cl -0.44518(10) -0.02890(13) 0.04609(15) 0.0515(6) Uani 1 1 d . . . . .
Cl4 Cl -0.41210(10) -0.00177(14) 0.50346(14) 0.0506(6) Uani 1 1 d . . . . .
Cl5 Cl -0.25335(11) 0.31636(15) -0.05161(14) 0.0584(7) Uani 1 1 d . . . . .
Cl6 Cl -0.20529(10) 0.37579(13) 0.47100(14) 0.0545(7) Uani 1 1 d . . . . .
O1 O -0.24137(16) 0.1043(2) 0.2398(3) 0.0175(9) Uani 1 1 d . . . . .
N1 N -0.1923(2) 0.0037(3) 0.1500(4) 0.0200(13) Uani 1 1 d . . . . .
N2 N -0.1604(2) 0.0676(3) 0.1407(3) 0.0196(13) Uani 1 1 d . . . . .
N3 N -0.1752(2) 0.0090(3) 0.3138(3) 0.0189(13) Uani 1 1 d . . . . .
N4 N -0.1436(2) 0.0717(3) 0.3026(3) 0.0187(13) Uani 1 1 d . . . . .
N5 N -0.3142(2) 0.0143(3) 0.1727(3) 0.0181(13) Uani 1 1 d . . . . .
N6 N -0.3396(2) 0.0831(3) 0.1724(3) 0.0180(13) Uani 1 1 d . . . . .
N7 N -0.3026(2) 0.0221(3) 0.3360(4) 0.0192(13) Uani 1 1 d . . . . .
N8 N -0.3285(2) 0.0914(3) 0.3339(3) 0.0168(12) Uani 1 1 d . . . . .
N9 N -0.2711(3) 0.2190(3) 0.1515(4) 0.0254(14) Uani 1 1 d . . . . .
N10 N -0.2138(3) 0.2156(3) 0.1431(4) 0.0255(14) Uani 1 1 d . . . . .
N11 N -0.2572(3) 0.2309(3) 0.3165(4) 0.0222(14) Uani 1 1 d . . . . .
N12 N -0.2001(2) 0.2227(3) 0.3092(4) 0.0212(13) Uani 1 1 d . . . . .
C1 C -0.1801(3) -0.0424(4) 0.0901(4) 0.0228(16) Uani 1 1 d . . . . .
H1 H -0.195670 -0.090636 0.082101 0.027 Uiso 1 1 calc R U . . .
C2 C -0.1414(3) -0.0087(4) 0.0421(4) 0.0273(18) Uani 1 1 d . . . . .
C3 C -0.1299(3) 0.0599(5) 0.0756(4) 0.0279(18) Uani 1 1 d . . . . .
H3 H -0.104455 0.095763 0.055504 0.034 Uiso 1 1 calc R U . . .
C4 C -0.1462(3) -0.0391(4) 0.3579(4) 0.0239(17) Uani 1 1 d . . . . .
H4 H -0.158567 -0.087014 0.374688 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0955(3) -0.0077(4) 0.3750(5) 0.0300(18) Uani 1 1 d . . . . .
C6 C -0.0951(3) 0.0615(4) 0.3392(4) 0.0262(17) Uani 1 1 d . . . . .
H6 H -0.065203 0.096270 0.340383 0.031 Uiso 1 1 calc R U . . .
C7 C -0.3460(3) -0.0318(4) 0.1299(4) 0.0214(16) Uani 1 1 d . . . . .
H7 H -0.338311 -0.083202 0.120609 0.026 Uiso 1 1 calc R U . . .
C8 C -0.3913(3) 0.0060(4) 0.1015(4) 0.0252(17) Uani 1 1 d . . . . .
C9 C -0.3858(3) 0.0783(4) 0.1302(4) 0.0219(16) Uani 1 1 d . . . . .
H9 H -0.411252 0.118071 0.120981 0.026 Uiso 1 1 calc R U . . .
C10 C -0.3269(3) -0.0182(4) 0.3923(4) 0.0234(17) Uani 1 1 d . . . . .
H10 H -0.317405 -0.068038 0.406453 0.028 Uiso 1 1 calc R U . . .
C11 C -0.3682(3) 0.0243(4) 0.4268(5) 0.0269(17) Uani 1 1 d . . . . .
C12 C -0.3680(3) 0.0920(4) 0.3891(4) 0.0213(16) Uani 1 1 d . . . . .
H12 H -0.392020 0.132805 0.400385 0.026 Uiso 1 1 calc R U . . .
C13 C -0.2915(3) 0.2540(4) 0.0892(5) 0.0309(19) Uani 1 1 d . . . . .
H13 H -0.329810 0.263936 0.080024 0.037 Uiso 1 1 calc R U . . .
C14 C -0.2481(4) 0.2739(4) 0.0390(5) 0.035(2) Uani 1 1 d . . . . .
C15 C -0.2005(3) 0.2485(5) 0.0764(5) 0.0317(19) Uani 1 1 d . . . . .
H15 H -0.163763 0.254025 0.056634 0.038 Uiso 1 1 calc R U . . .
C16 C -0.2668(3) 0.2836(4) 0.3711(5) 0.0306(19) Uani 1 1 d . . . . .
H16 H -0.302397 0.300685 0.387373 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2168(3) 0.3089(5) 0.3999(5) 0.0326(19) Uani 1 1 d . . . . .
C18 C -0.1760(3) 0.2692(4) 0.3602(5) 0.0296(18) Uani 1 1 d . . . . .
H18 H -0.137087 0.274266 0.368127 0.036 Uiso 1 1 calc R U . . .
Cl7 Cl -0.23737(15) -0.03903(19) 0.7765(2) 0.0883(11) Uani 1 1 d . . . . .
Cl8 Cl -0.2870(4) -0.0442(3) 0.6257(4) 0.227(4) Uani 1 1 d . . . . .
C67 C -0.2637(6) -0.0954(6) 0.7039(8) 0.085(4) Uani 1 1 d . . . . .
H67A H -0.234420 -0.130359 0.685666 0.102 Uiso 1 1 calc R U . . .
H67B H -0.294735 -0.125444 0.725631 0.102 Uiso 1 1 calc R U . . .
P1 P -0.40805(7) -0.34317(10) 0.11812(11) 0.0213(4) Uani 1 1 d . . . . .
C19 C -0.3371(3) -0.3422(4) 0.0858(4) 0.0214(16) Uani 1 1 d . . . . .
C20 C -0.3248(3) -0.3769(4) 0.0143(5) 0.0328(19) Uani 1 1 d . . . . .
H20 H -0.353364 -0.400603 -0.015227 0.039 Uiso 1 1 calc R U . . .
C21 C -0.2709(3) -0.3767(5) -0.0134(5) 0.035(2) Uani 1 1 d . . . . .
H21 H -0.262113 -0.401280 -0.061691 0.042 Uiso 1 1 calc R U . . .
C22 C -0.2299(3) -0.3411(6) 0.0284(5) 0.043(2) Uani 1 1 d . . . . .
H22 H -0.192774 -0.342150 0.009230 0.052 Uiso 1 1 calc R U . . .
C23 C -0.2415(4) -0.3038(6) 0.0978(5) 0.049(3) Uani 1 1 d . . . . .
H23 H -0.212945 -0.277948 0.125325 0.059 Uiso 1 1 calc R U . . .
C24 C -0.2952(3) -0.3045(5) 0.1271(5) 0.0325(19) Uani 1 1 d . . . . .
H24 H -0.303646 -0.279375 0.175118 0.039 Uiso 1 1 calc R U . . .
C25 C -0.4488(3) -0.3044(4) 0.0383(4) 0.0240(16) Uani 1 1 d . . . . .
C26 C -0.4415(5) -0.2302(5) 0.0177(7) 0.071(4) Uani 1 1 d . . . . .
H26 H -0.418156 -0.199099 0.048909 0.085 Uiso 1 1 calc R U . . .
C27 C -0.4677(5) -0.2012(5) -0.0476(7) 0.074(4) Uani 1 1 d . . . . .
H27 H -0.460810 -0.150895 -0.062692 0.089 Uiso 1 1 calc R U . . .
C28 C -0.5031(3) -0.2431(5) -0.0905(5) 0.036(2) Uani 1 1 d . . . . .
H28 H -0.522508 -0.221896 -0.133967 0.043 Uiso 1 1 calc R U . . .
C29 C -0.5106(3) -0.3162(5) -0.0710(5) 0.037(2) Uani 1 1 d . . . . .
H29 H -0.534877 -0.346368 -0.101908 0.044 Uiso 1 1 calc R U . . .
C30 C -0.4833(3) -0.3474(4) -0.0062(5) 0.0304(18) Uani 1 1 d . . . . .
H30 H -0.488806 -0.398569 0.006790 0.036 Uiso 1 1 calc R U . . .
C31 C -0.4135(3) -0.2902(4) 0.2080(5) 0.0258(16) Uani 1 1 d . . . . .
C32 C -0.3977(4) -0.2162(5) 0.2102(6) 0.046(2) Uani 1 1 d . . . . .
H32 H -0.388089 -0.191243 0.162499 0.056 Uiso 1 1 calc R U . . .
C33 C -0.3959(4) -0.1776(6) 0.2816(6) 0.046(2) Uani 1 1 d . . . . .
H33 H -0.383449 -0.127141 0.282518 0.056 Uiso 1 1 calc R U . . .
C34 C -0.4114(4) -0.2110(6) 0.3492(6) 0.047(3) Uani 1 1 d . . . . .
H34 H -0.410357 -0.184202 0.397648 0.056 Uiso 1 1 calc R U . . .
C35 C -0.4288(5) -0.2838(7) 0.3479(6) 0.066(3) Uani 1 1 d . . . . .
H35 H -0.440526 -0.307012 0.395667 0.080 Uiso 1 1 calc R U . . .
C36 C -0.4295(4) -0.3240(5) 0.2780(5) 0.048(2) Uani 1 1 d . . . . .
H36 H -0.441078 -0.374866 0.278083 0.058 Uiso 1 1 calc R U . . .
C37 C -0.4296(3) -0.4368(4) 0.1395(4) 0.0243(16) Uani 1 1 d . . . . .
C38 C -0.3895(3) -0.4908(4) 0.1523(6) 0.046(2) Uani 1 1 d . . . . .
H38 H -0.351455 -0.479467 0.143089 0.056 Uiso 1 1 calc R U . . .
C39 C -0.4046(4) -0.5614(5) 0.1785(7) 0.061(3) Uani 1 1 d . . . . .
H39 H -0.376978 -0.598220 0.188495 0.073 Uiso 1 1 calc R U . . .
C40 C -0.4607(4) -0.5777(5) 0.1900(6) 0.049(2) Uani 1 1 d . . . . .
H40 H -0.471414 -0.626146 0.207463 0.059 Uiso 1 1 calc R U . . .
C41 C -0.5003(3) -0.5245(5) 0.1763(5) 0.037(2) Uani 1 1 d . . . . .
H41 H -0.538551 -0.536150 0.183482 0.045 Uiso 1 1 calc R U . . .
C42 C -0.4849(3) -0.4543(4) 0.1523(5) 0.0316(18) Uani 1 1 d . . . . .
H42 H -0.512636 -0.417151 0.144362 0.038 Uiso 1 1 calc R U . . .
P2 P -0.10104(8) -0.36478(11) 0.33823(11) 0.0221(4) Uani 1 1 d . . . . .
C43 C -0.0952(3) -0.3054(4) 0.2523(5) 0.0251(15) Uani 1 1 d . . . . .
C44 C -0.1026(4) -0.2294(5) 0.2572(6) 0.047(2) Uani 1 1 d . . . . .
H44 H -0.107351 -0.206731 0.307636 0.056 Uiso 1 1 calc R U . . .
C45 C -0.1032(4) -0.1853(5) 0.1902(6) 0.050(3) Uani 1 1 d . . . . .
H45 H -0.109710 -0.133075 0.194486 0.060 Uiso 1 1 calc R U . . .
C46 C -0.0945(3) -0.2167(5) 0.1185(6) 0.041(2) Uani 1 1 d . . . . .
H46 H -0.093865 -0.186013 0.072632 0.050 Uiso 1 1 calc R U . . .
C47 C -0.0867(4) -0.2924(6) 0.1111(5) 0.050(3) Uani 1 1 d . . . . .
H47 H -0.080264 -0.314018 0.060584 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0883(4) -0.3372(5) 0.1784(5) 0.039(2) Uani 1 1 d . . . . .
H48 H -0.084559 -0.389877 0.173582 0.047 Uiso 1 1 calc R U . . .
C49 C -0.0668(3) -0.3228(4) 0.4226(4) 0.0279(18) Uani 1 1 d . . . . .
C50 C -0.0212(3) -0.3543(4) 0.4584(5) 0.0318(18) Uani 1 1 d . . . . .
H50 H -0.006009 -0.399662 0.438629 0.038 Uiso 1 1 calc R U . . .
C51 C 0.0027(3) -0.3191(6) 0.5241(5) 0.046(3) Uani 1 1 d . . . . .
H51 H 0.033978 -0.340968 0.549465 0.055 Uiso 1 1 calc R U . . .
C52 C -0.0185(4) -0.2547(5) 0.5515(5) 0.044(2) Uani 1 1 d . . . . .
H52 H -0.000636 -0.229767 0.594165 0.052 Uiso 1 1 calc R U . . .
C53 C -0.0663(4) -0.2239(5) 0.5183(5) 0.045(2) Uani 1 1 d . . . . .
H53 H -0.082033 -0.179711 0.540018 0.054 Uiso 1 1 calc R U . . .
C54 C -0.0906(4) -0.2578(5) 0.4536(5) 0.042(2) Uani 1 1 d . . . . .
H54 H -0.123174 -0.237199 0.430366 0.051 Uiso 1 1 calc R U . . .
C55 C -0.0697(3) -0.4524(4) 0.3135(4) 0.0269(17) Uani 1 1 d . . . . .
C56 C -0.1012(4) -0.5165(5) 0.3079(6) 0.048(2) Uani 1 1 d . . . . .
H56 H -0.139718 -0.515766 0.320730 0.057 Uiso 1 1 calc R U . . .
C57 C -0.0758(4) -0.5827(5) 0.2831(7) 0.062(3) Uani 1 1 d . . . . .
H57 H -0.097330 -0.627073 0.279521 0.074 Uiso 1 1 calc R U . . .
C58 C -0.0214(4) -0.5851(5) 0.2640(6) 0.049(3) Uani 1 1 d . . . . .
H58 H -0.004979 -0.630379 0.245929 0.059 Uiso 1 1 calc R U . . .
C59 C 0.0101(4) -0.5213(6) 0.2709(5) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.048760 -0.522905 0.259444 0.056 Uiso 1 1 calc R U . . .
C60 C -0.0139(3) -0.4551(5) 0.2944(5) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.007996 -0.410970 0.297532 0.047 Uiso 1 1 calc R U . . .
C61 C -0.1730(3) -0.3748(4) 0.3644(4) 0.0238(16) Uani 1 1 d . . . . .
C62 C -0.2148(4) -0.3485(6) 0.3164(5) 0.051(3) Uani 1 1 d . . . . .
H62 H -0.206140 -0.327199 0.266398 0.061 Uiso 1 1 calc R U . . .
C63 C -0.2693(4) -0.3530(7) 0.3410(6) 0.061(3) Uani 1 1 d . . . . .
H63 H -0.298109 -0.333326 0.308679 0.073 Uiso 1 1 calc R U . . .
C64 C -0.2820(4) -0.3859(5) 0.4121(6) 0.045(2) Uani 1 1 d . . . . .
H64 H -0.319782 -0.390263 0.428043 0.054 Uiso 1 1 calc R U . . .
C65 C -0.2411(3) -0.4123(5) 0.4598(5) 0.035(2) Uani 1 1 d . . . . .
H65 H -0.250123 -0.434837 0.509010 0.043 Uiso 1 1 calc R U . . .
C66 C -0.1860(3) -0.4063(4) 0.4364(5) 0.0310(19) Uani 1 1 d . . . . .
H66 H -0.157264 -0.424004 0.470115 0.037 Uiso 1 1 calc R U . . .
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 Br1 178.05(15) . . ?
O1 Cr1 N2 85.1(2) . . ?
O1 Cr1 N4 85.0(2) . . ?
O1 Cr1 N10 85.7(2) . . ?
O1 Cr1 N12 84.1(2) . . ?
N2 Cr1 Br1 96.88(16) . . ?
N4 Cr1 Br1 95.07(15) . . ?
N4 Cr1 N2 84.5(2) . . ?
N10 Cr1 Br1 94.36(17) . . ?
N10 Cr1 N2 91.3(2) . . ?
N10 Cr1 N4 170.1(2) . . ?
N12 Cr1 Br1 93.96(16) . . ?
N12 Cr1 N2 169.1(2) . . ?
N12 Cr1 N4 95.1(2) . . ?
N12 Cr1 N10 87.3(2) . . ?
O1 Cr2 Br2 178.54(15) . . ?
O1 Cr2 N1 84.6(2) . . ?
O1 Cr2 N3 84.8(2) . . ?
O1 Cr2 N5 85.0(2) . . ?
O1 Cr2 N7 84.3(2) . . ?
N1 Cr2 Br2 94.00(16) . . ?
N1 Cr2 N3 85.3(2) . . ?
N1 Cr2 N7 168.6(2) . . ?
N3 Cr2 Br2 94.90(16) . . ?
N3 Cr2 N7 96.2(2) . . ?
N5 Cr2 Br2 95.27(16) . . ?
N5 Cr2 N1 92.1(2) . . ?
N5 Cr2 N3 169.7(2) . . ?
N5 Cr2 N7 84.4(2) . . ?
N7 Cr2 Br2 97.18(16) . . ?
O1 Cr3 Br3 179.48(16) . . ?
O1 Cr3 N6 85.0(2) . . ?
O1 Cr3 N8 84.8(2) . . ?
O1 Cr3 N9 84.9(2) . . ?
O1 Cr3 N11 84.3(2) . . ?
N6 Cr3 Br3 95.12(16) . . ?
N6 Cr3 N11 169.3(2) . . ?
N8 Cr3 Br3 95.72(16) . . ?
N8 Cr3 N6 83.9(2) . . ?
N8 Cr3 N11 95.2(2) . . ?
N9 Cr3 Br3 94.59(18) . . ?
N9 Cr3 N6 92.3(2) . . ?
N9 Cr3 N8 169.3(2) . . ?
N9 Cr3 N11 86.7(3) . . ?
N11 Cr3 Br3 95.59(17) . . ?
Cr1 O1 Cr3 119.3(2) . . ?
Cr2 O1 Cr1 120.1(2) . . ?
Cr2 O1 Cr3 120.5(2) . . ?
N2 N1 Cr2 116.9(4) . . ?
C1 N1 Cr2 135.6(5) . . ?
C1 N1 N2 107.5(6) . . ?
N1 N2 Cr1 115.5(4) . . ?
C3 N2 Cr1 136.2(5) . . ?
C3 N2 N1 108.3(6) . . ?
N4 N3 Cr2 115.7(4) . . ?
C4 N3 Cr2 134.7(5) . . ?
C4 N3 N4 108.4(5) . . ?
N3 N4 Cr1 117.2(4) . . ?
C6 N4 Cr1 133.9(5) . . ?
C6 N4 N3 108.1(6) . . ?
N6 N5 Cr2 117.0(4) . . ?
C7 N5 Cr2 135.1(5) . . ?
C7 N5 N6 107.3(6) . . ?
N5 N6 Cr3 116.2(4) . . ?
C9 N6 Cr3 134.9(5) . . ?
C9 N6 N5 108.4(6) . . ?
N8 N7 Cr2 115.5(4) . . ?
C10 N7 Cr2 136.0(5) . . ?
C10 N7 N8 107.7(6) . . ?
N7 N8 Cr3 116.8(4) . . ?
C12 N8 Cr3 134.7(5) . . ?
C12 N8 N7 108.1(6) . . ?
N10 N9 Cr3 117.1(4) . . ?
C13 N9 Cr3 134.5(6) . . ?
C13 N9 N10 108.0(6) . . ?
N9 N10 Cr1 115.5(4) . . ?
C15 N10 Cr1 135.6(5) . . ?
C15 N10 N9 108.1(6) . . ?
N12 N11 Cr3 116.0(4) . . ?
C16 N11 Cr3 136.3(5) . . ?
C16 N11 N12 107.8(6) . . ?
N11 N12 Cr1 116.4(4) . . ?
C18 N12 Cr1 135.6(5) . . ?
C18 N12 N11 107.9(6) . . ?
N1 C1 H1 125.5 . . ?
N1 C1 C2 109.0(7) . . ?
C2 C1 H1 125.5 . . ?
C1 C2 Cl1 126.8(6) . . ?
C1 C2 C3 106.4(6) . . ?
C3 C2 Cl1 126.8(6) . . ?
N2 C3 C2 108.8(7) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
N3 C4 H4 125.8 . . ?
N3 C4 C5 108.5(7) . . ?
C5 C4 H4 125.8 . . ?
C4 C5 Cl2 127.7(6) . . ?
C4 C5 C6 106.4(7) . . ?
C6 C5 Cl2 125.9(6) . . ?
N4 C6 C5 108.6(7) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N5 C7 H7 125.1 . . ?
N5 C7 C8 109.9(6) . . ?
C8 C7 H7 125.1 . . ?
C7 C8 Cl3 127.8(6) . . ?
C7 C8 C9 105.3(6) . . ?
C9 C8 Cl3 126.9(6) . . ?
N6 C9 C8 109.1(6) . . ?
N6 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N7 C10 H10 125.6 . . ?
N7 C10 C11 108.7(6) . . ?
C11 C10 H10 125.6 . . ?
C10 C11 Cl4 127.3(6) . . ?
C12 C11 Cl4 126.1(6) . . ?
C12 C11 C10 106.6(6) . . ?
N8 C12 C11 108.8(6) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N9 C13 H13 125.4 . . ?
N9 C13 C14 109.2(7) . . ?
C14 C13 H13 125.4 . . ?
C13 C14 Cl5 127.1(7) . . ?
C15 C14 Cl5 127.9(6) . . ?
C15 C14 C13 104.9(7) . . ?
N10 C15 C14 109.8(7) . . ?
N10 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
N11 C16 H16 125.5 . . ?
N11 C16 C17 109.0(7) . . ?
C17 C16 H16 125.5 . . ?
C16 C17 Cl6 128.1(6) . . ?
C16 C17 C18 106.2(7) . . ?
C18 C17 Cl6 125.7(6) . . ?
N12 C18 C17 109.1(7) . . ?
N12 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
Cl7 C67 H67A 109.4 . . ?
Cl7 C67 H67B 109.4 . . ?
Cl8 C67 Cl7 111.2(6) . . ?
Cl8 C67 H67A 109.4 . . ?
Cl8 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C19 P1 C25 106.5(3) . . ?
C19 P1 C31 108.8(3) . . ?
C31 P1 C25 113.0(3) . . ?
C37 P1 C19 110.3(3) . . ?
C37 P1 C25 110.7(3) . . ?
C37 P1 C31 107.6(3) . . ?
C20 C19 P1 117.6(5) . . ?
C20 C19 C24 119.7(7) . . ?
C24 C19 P1 122.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(7) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(8) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.9(7) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P1 119.2(6) . . ?
C30 C25 P1 121.8(6) . . ?
C30 C25 C26 118.8(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(9) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(10) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(8) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.8(7) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P1 120.7(7) . . ?
C32 C31 C36 118.3(8) . . ?
C36 C31 P1 120.9(6) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(9) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(9) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(9) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(10) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(9) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P1 118.9(5) . . ?
C38 C37 C42 119.2(7) . . ?
C42 C37 P1 121.5(6) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(8) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(8) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.9(7) . . ?
C41 C42 H42 119.6 . . ?
C43 P2 C49 110.8(3) . . ?
C55 P2 C43 107.1(3) . . ?
C55 P2 C49 110.8(4) . . ?
C55 P2 C61 112.1(4) . . ?
C61 P2 C43 109.4(3) . . ?
C61 P2 C49 106.6(3) . . ?
C44 C43 P2 121.5(7) . . ?
C44 C43 C48 118.5(8) . . ?
C48 C43 P2 119.7(5) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.1(9) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(9) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(9) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(9) . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 120.4(8) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 P2 122.7(6) . . ?
C50 C49 C54 120.3(7) . . ?
C54 C49 P2 116.9(6) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(8) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(8) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(8) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(8) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 120.4 . . ?
C53 C54 C49 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
C56 C55 P2 120.9(6) . . ?
C56 C55 C60 119.3(8) . . ?
C60 C55 P2 119.7(6) . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 118.9(9) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.7(9) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.1(8) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(8) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(8) . . ?
C59 C60 H60 119.8 . . ?
C62 C61 P2 121.7(6) . . ?
C62 C61 C66 119.6(7) . . ?
C66 C61 P2 118.6(6) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(8) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(8) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(8) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(7) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.1(7) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cr1 2.4726(12) . ?
Br2 Cr2 2.4696(11) . ?
Br3 Cr3 2.4745(11) . ?
Cr1 O1 1.853(4) . ?
Cr1 N2 2.060(6) . ?
Cr1 N4 2.054(6) . ?
Cr1 N10 2.052(6) . ?
Cr1 N12 2.047(6) . ?
Cr2 O1 1.843(4) . ?
Cr2 N1 2.062(6) . ?
Cr2 N3 2.073(6) . ?
Cr2 N5 2.051(6) . ?
Cr2 N7 2.083(6) . ?
Cr3 O1 1.857(4) . ?
Cr3 N6 2.056(6) . ?
Cr3 N8 2.053(6) . ?
Cr3 N9 2.040(6) . ?
Cr3 N11 2.064(6) . ?
Cl1 C2 1.728(7) . ?
Cl2 C5 1.733(8) . ?
Cl3 C8 1.716(7) . ?
Cl4 C11 1.734(7) . ?
Cl5 C14 1.714(8) . ?
Cl6 C17 1.718(8) . ?
N1 N2 1.384(8) . ?
N1 C1 1.338(9) . ?
N2 C3 1.329(9) . ?
N3 N4 1.366(8) . ?
N3 C4 1.335(9) . ?
N4 C6 1.333(9) . ?
N5 N6 1.374(8) . ?
N5 C7 1.336(9) . ?
N6 C9 1.325(9) . ?
N7 N8 1.388(8) . ?
N7 C10 1.330(9) . ?
N8 C12 1.330(9) . ?
N9 N10 1.386(9) . ?
N9 C13 1.320(10) . ?
N10 C15 1.311(9) . ?
N11 N12 1.385(8) . ?
N11 C16 1.339(10) . ?
N12 C18 1.330(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(11) . ?
C2 C3 1.379(11) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(10) . ?
C5 C6 1.377(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.368(10) . ?
C8 C9 1.388(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(10) . ?
C11 C12 1.369(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C14 C15 1.384(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(11) . ?
C17 C18 1.383(11) . ?
C18 H18 0.9500 . ?
Cl7 C67 1.710(13) . ?
Cl8 C67 1.702(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
P1 C19 1.791(7) . ?
P1 C25 1.806(7) . ?
P1 C31 1.795(8) . ?
P1 C37 1.789(7) . ?
C19 C20 1.390(10) . ?
C19 C24 1.397(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(12) . ?
C25 C30 1.359(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.345(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.360(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(10) . ?
C31 C36 1.385(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.342(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(11) . ?
C37 C42 1.384(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(11) . ?
C42 H42 0.9500 . ?
P2 C43 1.805(8) . ?
P2 C49 1.811(8) . ?
P2 C55 1.788(8) . ?
P2 C61 1.794(7) . ?
C43 C44 1.374(11) . ?
C43 C48 1.381(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.353(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(10) . ?
C49 C54 1.397(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.342(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(12) . ?
C55 C60 1.379(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.396(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.348(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(11) . ?
C61 C66 1.378(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.357(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(10) . ?
C66 H66 0.9500 . ?
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
Cr1 N2 C3 C2 -177.2(5) . . . . ?
Cr1 N4 C6 C5 -169.7(5) . . . . ?
Cr1 N10 C15 C14 168.4(6) . . . . ?
Cr1 N12 C18 C17 175.6(6) . . . . ?
Cr2 N1 N2 Cr1 -0.1(6) . . . . ?
Cr2 N1 N2 C3 -177.9(4) . . . . ?
Cr2 N1 C1 C2 177.2(5) . . . . ?
Cr2 N3 N4 Cr1 2.8(6) . . . . ?
Cr2 N3 N4 C6 -168.4(4) . . . . ?
Cr2 N3 C4 C5 165.6(5) . . . . ?
Cr2 N5 N6 Cr3 -0.1(6) . . . . ?
Cr2 N5 N6 C9 -172.8(4) . . . . ?
Cr2 N5 C7 C8 171.4(5) . . . . ?
Cr2 N7 N8 Cr3 -2.4(6) . . . . ?
Cr2 N7 N8 C12 172.0(4) . . . . ?
Cr2 N7 C10 C11 -169.4(5) . . . . ?
Cr3 N6 C9 C8 -171.3(5) . . . . ?
Cr3 N8 C12 C11 172.7(5) . . . . ?
Cr3 N9 N10 Cr1 2.8(6) . . . . ?
Cr3 N9 N10 C15 174.1(5) . . . . ?
Cr3 N9 C13 C14 -172.3(6) . . . . ?
Cr3 N11 N12 Cr1 3.7(6) . . . . ?
Cr3 N11 N12 C18 -178.8(5) . . . . ?
Cr3 N11 C16 C17 179.2(6) . . . . ?
Cl1 C2 C3 N2 177.9(5) . . . . ?
Cl2 C5 C6 N4 179.6(6) . . . . ?
Cl3 C8 C9 N6 178.0(5) . . . . ?
Cl4 C11 C12 N8 179.8(5) . . . . ?
Cl5 C14 C15 N10 -176.5(6) . . . . ?
Cl6 C17 C18 N12 -179.5(6) . . . . ?
N1 Cr2 O1 Cr1 -43.0(3) . . . . ?
N1 Cr2 O1 Cr3 133.7(3) . . . . ?
N1 N2 C3 C2 -0.1(8) . . . . ?
N1 C1 C2 Cl1 -177.6(5) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
N2 Cr1 O1 Cr2 43.2(3) . . . . ?
N2 Cr1 O1 Cr3 -133.5(3) . . . . ?
N2 N1 C1 C2 -0.7(7) . . . . ?
N3 Cr2 O1 Cr1 42.7(3) . . . . ?
N3 Cr2 O1 Cr3 -140.6(3) . . . . ?
N3 N4 C6 C5 -0.6(8) . . . . ?
N3 C4 C5 Cl2 -179.2(6) . . . . ?
N3 C4 C5 C6 -0.1(9) . . . . ?
N4 Cr1 O1 Cr2 -41.7(3) . . . . ?
N4 Cr1 O1 Cr3 141.6(3) . . . . ?
N4 N3 C4 C5 -0.3(8) . . . . ?
N5 Cr2 O1 Cr1 -135.6(3) . . . . ?
N5 Cr2 O1 Cr3 41.1(3) . . . . ?
N5 N6 C9 C8 -0.5(8) . . . . ?
N5 C7 C8 Cl3 -177.9(6) . . . . ?
N5 C7 C8 C9 -0.6(8) . . . . ?
N6 Cr3 O1 Cr1 135.5(3) . . . . ?
N6 Cr3 O1 Cr2 -41.2(3) . . . . ?
N6 N5 C7 C8 0.3(8) . . . . ?
N7 Cr2 O1 Cr1 139.5(3) . . . . ?
N7 Cr2 O1 Cr3 -43.8(3) . . . . ?
N7 N8 C12 C11 -0.2(8) . . . . ?
N7 C10 C11 Cl4 -179.7(5) . . . . ?
N7 C10 C11 C12 0.0(8) . . . . ?
N8 Cr3 O1 Cr1 -140.2(3) . . . . ?
N8 Cr3 O1 Cr2 43.1(3) . . . . ?
N8 N7 C10 C11 -0.1(8) . . . . ?
N9 Cr3 O1 Cr1 42.7(3) . . . . ?
N9 Cr3 O1 Cr2 -134.0(3) . . . . ?
N9 N10 C15 C14 -0.3(9) . . . . ?
N9 C13 C14 Cl5 176.6(6) . . . . ?
N9 C13 C14 C15 -0.3(9) . . . . ?
N10 Cr1 O1 Cr2 134.9(3) . . . . ?
N10 Cr1 O1 Cr3 -41.8(3) . . . . ?
N10 N9 C13 C14 0.1(9) . . . . ?
N11 Cr3 O1 Cr1 -44.4(3) . . . . ?
N11 Cr3 O1 Cr2 138.9(3) . . . . ?
N11 N12 C18 C17 -1.2(9) . . . . ?
N11 C16 C17 Cl6 -179.7(6) . . . . ?
N11 C16 C17 C18 0.1(9) . . . . ?
N12 Cr1 O1 Cr2 -137.4(3) . . . . ?
N12 Cr1 O1 Cr3 45.9(3) . . . . ?
N12 N11 C16 C17 -0.8(9) . . . . ?
C1 N1 N2 Cr1 178.3(4) . . . . ?
C1 N1 N2 C3 0.5(7) . . . . ?
C1 C2 C3 N2 -0.3(8) . . . . ?
C4 N3 N4 Cr1 171.8(4) . . . . ?
C4 N3 N4 C6 0.6(7) . . . . ?
C4 C5 C6 N4 0.4(9) . . . . ?
C7 N5 N6 Cr3 172.8(4) . . . . ?
C7 N5 N6 C9 0.1(7) . . . . ?
C7 C8 C9 N6 0.7(8) . . . . ?
C10 N7 N8 Cr3 -174.1(4) . . . . ?
C10 N7 N8 C12 0.2(7) . . . . ?
C10 C11 C12 N8 0.1(8) . . . . ?
C13 N9 N10 Cr1 -171.1(5) . . . . ?
C13 N9 N10 C15 0.1(8) . . . . ?
C13 C14 C15 N10 0.3(10) . . . . ?
C16 N11 N12 Cr1 -176.3(5) . . . . ?
C16 N11 N12 C18 1.2(8) . . . . ?
C16 C17 C18 N12 0.7(9) . . . . ?
P1 C19 C20 C21 179.1(6) . . . . ?
P1 C19 C24 C23 -178.0(7) . . . . ?
P1 C25 C26 C27 173.5(10) . . . . ?
P1 C25 C30 C29 -175.1(6) . . . . ?
P1 C31 C32 C33 -172.6(7) . . . . ?
P1 C31 C36 C35 174.4(8) . . . . ?
P1 C37 C38 C39 172.0(8) . . . . ?
P1 C37 C42 C41 -173.5(6) . . . . ?
C19 P1 C25 C26 -65.6(9) . . . . ?
C19 P1 C25 C30 109.3(7) . . . . ?
C19 P1 C31 C32 58.4(7) . . . . ?
C19 P1 C31 C36 -116.7(7) . . . . ?
C19 P1 C37 C38 18.7(8) . . . . ?
C19 P1 C37 C42 -168.7(6) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C20 C19 C24 C23 -2.0(12) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C21 C22 C23 C24 2.2(15) . . . . ?
C22 C23 C24 C19 -0.6(14) . . . . ?
C24 C19 C20 C21 2.9(12) . . . . ?
C25 P1 C19 C20 -54.4(7) . . . . ?
C25 P1 C19 C24 121.7(7) . . . . ?
C25 P1 C31 C32 -59.7(7) . . . . ?
C25 P1 C31 C36 125.2(7) . . . . ?
C25 P1 C37 C38 136.4(7) . . . . ?
C25 P1 C37 C42 -51.1(7) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C25 C30 C29 -0.2(13) . . . . ?
C26 C27 C28 C29 -3.3(18) . . . . ?
C27 C28 C29 C30 1.5(14) . . . . ?
C28 C29 C30 C25 0.2(12) . . . . ?
C30 C25 C26 C27 -1.5(17) . . . . ?
C31 P1 C19 C20 -176.5(6) . . . . ?
C31 P1 C19 C24 -0.4(8) . . . . ?
C31 P1 C25 C26 53.8(9) . . . . ?
C31 P1 C25 C30 -131.3(6) . . . . ?
C31 P1 C37 C38 -99.7(7) . . . . ?
C31 P1 C37 C42 72.8(7) . . . . ?
C31 C32 C33 C34 -2.6(14) . . . . ?
C32 C31 C36 C35 -0.9(14) . . . . ?
C32 C33 C34 C35 0.6(15) . . . . ?
C33 C34 C35 C36 1.3(17) . . . . ?
C34 C35 C36 C31 -1.1(17) . . . . ?
C36 C31 C32 C33 2.7(13) . . . . ?
C37 P1 C19 C20 65.8(7) . . . . ?
C37 P1 C19 C24 -118.1(7) . . . . ?
C37 P1 C25 C26 174.5(8) . . . . ?
C37 P1 C25 C30 -10.6(7) . . . . ?
C37 P1 C31 C32 177.8(6) . . . . ?
C37 P1 C31 C36 2.7(8) . . . . ?
C37 C38 C39 C40 1.5(16) . . . . ?
C38 C37 C42 C41 -0.9(12) . . . . ?
C38 C39 C40 C41 -0.6(16) . . . . ?
C39 C40 C41 C42 -1.0(15) . . . . ?
C40 C41 C42 C37 1.8(13) . . . . ?
C42 C37 C38 C39 -0.7(14) . . . . ?
P2 C43 C44 C45 -173.8(7) . . . . ?
P2 C43 C48 C47 176.5(7) . . . . ?
P2 C49 C50 C51 -179.1(6) . . . . ?
P2 C49 C54 C53 179.6(7) . . . . ?
P2 C55 C56 C57 175.6(8) . . . . ?
P2 C55 C60 C59 -176.3(7) . . . . ?
P2 C61 C62 C63 -175.9(8) . . . . ?
P2 C61 C66 C65 177.6(6) . . . . ?
C43 P2 C49 C50 -115.8(7) . . . . ?
C43 P2 C49 C54 67.7(7) . . . . ?
C43 P2 C55 C56 -113.4(7) . . . . ?
C43 P2 C55 C60 62.0(7) . . . . ?
C43 P2 C61 C62 8.5(8) . . . . ?
C43 P2 C61 C66 -168.2(6) . . . . ?
C43 C44 C45 C46 -2.3(14) . . . . ?
C44 C43 C48 C47 2.5(12) . . . . ?
C44 C45 C46 C47 1.9(14) . . . . ?
C45 C46 C47 C48 0.6(14) . . . . ?
C46 C47 C48 C43 -2.9(13) . . . . ?
C48 C43 C44 C45 0.0(13) . . . . ?
C49 P2 C43 C44 -42.8(7) . . . . ?
C49 P2 C43 C48 143.4(6) . . . . ?
C49 P2 C55 C56 125.6(7) . . . . ?
C49 P2 C55 C60 -58.9(7) . . . . ?
C49 P2 C61 C62 128.4(8) . . . . ?
C49 P2 C61 C66 -48.4(7) . . . . ?
C49 C50 C51 C52 -0.7(12) . . . . ?
C50 C49 C54 C53 2.9(12) . . . . ?
C50 C51 C52 C53 3.8(14) . . . . ?
C51 C52 C53 C54 -3.5(14) . . . . ?
C52 C53 C54 C49 0.1(13) . . . . ?
C54 C49 C50 C51 -2.7(12) . . . . ?
C55 P2 C43 C44 -163.8(6) . . . . ?
C55 P2 C43 C48 22.4(7) . . . . ?
C55 P2 C49 C50 3.0(8) . . . . ?
C55 P2 C49 C54 -173.6(6) . . . . ?
C55 P2 C61 C62 -110.2(8) . . . . ?
C55 P2 C61 C66 73.1(7) . . . . ?
C55 C56 C57 C58 -0.5(16) . . . . ?
C56 C55 C60 C59 -0.8(13) . . . . ?
C56 C57 C58 C59 1.6(16) . . . . ?
C57 C58 C59 C60 -2.3(15) . . . . ?
C58 C59 C60 C55 1.9(14) . . . . ?
C60 C55 C56 C57 0.1(14) . . . . ?
C61 P2 C43 C44 74.4(7) . . . . ?
C61 P2 C43 C48 -99.4(7) . . . . ?
C61 P2 C49 C50 125.3(7) . . . . ?
C61 P2 C49 C54 -51.3(7) . . . . ?
C61 P2 C55 C56 6.7(8) . . . . ?
C61 P2 C55 C60 -177.9(6) . . . . ?
C61 C62 C63 C64 -2.1(17) . . . . ?
C62 C61 C66 C65 0.8(12) . . . . ?
C62 C63 C64 C65 1.9(17) . . . . ?
C63 C64 C65 C66 -0.3(15) . . . . ?
C64 C65 C66 C61 -1.1(13) . . . . ?
C66 C61 C62 C63 0.8(15) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.597(9)
2 0.403(9)
