#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:51:55 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571914.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_1571914
loop_
_publ_author_name
'Escomel, Léon'
'Martins, Frederico F.'
'Vendier, Laure'
'Coffinet, Anaïs'
'Queyriaux, Nicolas'
'Krewald, Vera'
'Simonneau, Antoine'
_publ_section_title
;
 Coordination of Al(C₆F₅)₃ vs.
 B(C₆F₅)₃ on group 6 end-on dinitrogen
 complexes: chemical and structural divergences.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11321
_journal_page_last               11336
_journal_paper_doi               10.1039/d4sc02713b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C48 H32 Al2 Cr F30 N4 P4, C6 H6'
_chemical_formula_sum            'C54 H38 Al2 Cr F30 N4 P4'
_chemical_formula_weight         1542.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2615(2)
_cell_length_b                   25.2623(2)
_cell_length_c                   24.4599(2)
_cell_measurement_reflns_used    71274
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.20
_cell_measurement_theta_min      2.82
_cell_volume                     12369.65(19)
_computing_cell_refinement
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) 
;
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_av_unetI/netI     0.107
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            225512
_diffrn_reflns_theta_full        78.262
_diffrn_reflns_theta_max         80.682
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.995
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         21083
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.0135242
_refine_ls_shift/su_mean         0.0000400
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +61.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2323
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2323
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                17417
_reflns_number_total             26758
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0925
_oxford_refine_ls_scale          0.4424(7)
_oxford_reflns_number_all        21083
_cod_data_source_file            d4sc02713b2.cif
_cod_data_source_block           20231019LeonN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571910--1571919.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               1571914
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0925
_oxford_refine_ls_wr_factor_all  0.2323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C4 C 0.3543(4) 0.0598(3) 0.2768(3) 0.0544 1.0000 Uani . . . . . .
H41 H 0.3996 0.0531 0.2679 0.0615 1.0000 Uiso . . . . . .
H42 H 0.3423 0.0302 0.3000 0.0615 1.0000 Uiso . . . . . .
C5 C 0.3017(6) 0.0652(4) 0.2225(4) 0.0847 1.0000 Uani . . . . . .
H51 H 0.2948 0.0299 0.2050 0.1024 1.0000 Uiso . . . . . .
H52 H 0.3203 0.0889 0.1964 0.1024 1.0000 Uiso . . . . . .
C6 C 0.3932(3) 0.1086(3) 0.3833(3) 0.0520 1.0000 Uani . . . . . .
H61 H 0.4024 0.1420 0.4035 0.0751 1.0000 Uiso . . . . . .
H62 H 0.4354 0.0899 0.3819 0.0751 1.0000 Uiso . . . . . .
H63 H 0.3640 0.0865 0.4022 0.0751 1.0000 Uiso . . . . . .
C7 C 0.4169(4) 0.1609(3) 0.2868(4) 0.0719 1.0000 Uani . . . . . .
H71 H 0.3972 0.1776 0.2517 0.1043 1.0000 Uiso . . . . . .
H72 H 0.4534 0.1378 0.2806 0.1043 1.0000 Uiso . . . . . .
H73 H 0.4335 0.1886 0.3135 0.1043 1.0000 Uiso . . . . . .
C8 C 0.2927(3) 0.8027(2) 0.5239(2) 0.0321 1.0000 Uani . . . . . .
C9 C 0.3394(3) 0.8190(3) 0.5676(2) 0.0423 1.0000 Uani . . . . . .
C10 C 0.4051(3) 0.8285(3) 0.5647(3) 0.0580 1.0000 Uani . . . . . .
C11 C 0.4280(3) 0.8218(3) 0.5151(3) 0.0532 1.0000 Uani . . . . . .
C12 C 0.3833(3) 0.8071(3) 0.4693(3) 0.0433 1.0000 Uani . . . . . .
C13 C 0.3182(3) 0.7972(2) 0.4752(2) 0.0349 1.0000 Uani . . . . . .
C22 C 0.1383(3) 0.7580(2) 0.4730(2) 0.0341 1.0000 Uani . . . . . .
C23 C 0.1453(3) 0.7066(3) 0.4573(3) 0.0443 1.0000 Uani . . . . . .
C24 C 0.1037(3) 0.6834(3) 0.4138(3) 0.0463 1.0000 Uani . . . . . .
C25 C 0.0528(3) 0.7112(2) 0.3846(2) 0.0381 1.0000 Uani . . . . . .
C26 C 0.0443(3) 0.7628(2) 0.3982(2) 0.0380 1.0000 Uani . . . . . .
C27 C 0.0864(3) 0.7849(2) 0.4419(2) 0.0343 1.0000 Uani . . . . . .
C33 C 0.1608(3) 0.8506(2) 0.5734(2) 0.0336 1.0000 Uani . . . . . .
C34 C 0.1922(3) 0.8982(2) 0.5882(2) 0.0400 1.0000 Uani . . . . . .
C35 C 0.1709(4) 0.9341(2) 0.6237(3) 0.0451 1.0000 Uani . . . . . .
C36 C 0.1135(3) 0.9242(3) 0.6453(3) 0.0457 1.0000 Uani . . . . . .
C37 C 0.0781(3) 0.8788(3) 0.6305(3) 0.0465 1.0000 Uani . . . . . .
C38 C 0.1032(3) 0.8435(3) 0.5954(3) 0.0425 1.0000 Uani . . . . . .
C45 C 0.1306(5) 0.2585(3) 0.2676(4) 0.0786 1.0000 Uani . . . . . .
H451 H 0.0832 0.2669 0.2529 0.0923 1.0000 Uiso . . . . . .
H452 H 0.1481 0.2865 0.2943 0.0923 1.0000 Uiso . . . . . .
C46 C 0.1772(6) 0.2535(4) 0.2158(4) 0.0883 1.0000 Uani . . . . . .
H461 H 0.1825 0.2887 0.1989 0.1042 1.0000 Uiso . . . . . .
H462 H 0.1546 0.2298 0.1858 0.1042 1.0000 Uiso . . . . . .
C47 C 0.0685(3) 0.1576(3) 0.2609(3) 0.0508 1.0000 Uani . . . . . .
H471 H 0.0813 0.1474 0.2252 0.0729 1.0000 Uiso . . . . . .
H472 H 0.0287 0.1797 0.2548 0.0729 1.0000 Uiso . . . . . .
H473 H 0.0593 0.1253 0.2810 0.0729 1.0000 Uiso . . . . . .
C48 C 0.1082(3) 0.2024(3) 0.3672(3) 0.0556 1.0000 Uani . . . . . .
H481 H 0.1012 0.1678 0.3835 0.0800 1.0000 Uiso . . . . . .
H482 H 0.0662 0.2223 0.3620 0.0800 1.0000 Uiso . . . . . .
H483 H 0.1420 0.2221 0.3924 0.0800 1.0000 Uiso . . . . . .
C49 C 0.2051(3) 0.5205(2) 0.5080(2) 0.0320 1.0000 Uani . . . . . .
C50 C 0.1899(3) 0.5287(2) 0.4518(2) 0.0360 1.0000 Uani . . . . . .
C51 C 0.1299(3) 0.5141(2) 0.4200(2) 0.0396 1.0000 Uani . . . . . .
C52 C 0.0824(3) 0.4896(3) 0.4447(3) 0.0485 1.0000 Uani . . . . . .
C53 C 0.0942(3) 0.4805(3) 0.5004(3) 0.0506 1.0000 Uani . . . . . .
C54 C 0.1546(3) 0.4972(2) 0.5311(2) 0.0397 1.0000 Uani . . . . . .
C63 C 0.3605(3) 0.5642(2) 0.5089(2) 0.0296 1.0000 Uani . . . . . .
C64 C 0.3714(3) 0.6163(2) 0.4961(3) 0.0413 1.0000 Uani . . . . . .
C65 C 0.4152(3) 0.6326(2) 0.4621(3) 0.0459 1.0000 Uani . . . . . .
C66 C 0.4516(3) 0.5950(3) 0.4387(2) 0.0414 1.0000 Uani . . . . . .
C67 C 0.4438(3) 0.5429(2) 0.4499(2) 0.0346 1.0000 Uani . . . . . .
C68 C 0.3992(3) 0.5292(2) 0.4848(2) 0.0310 1.0000 Uani . . . . . .
C74 C 0.3311(3) 0.4775(2) 0.6020(2) 0.0302 1.0000 Uani . . . . . .
C75 C 0.3068(3) 0.4267(2) 0.6029(2) 0.0367 1.0000 Uani . . . . . .
C76 C 0.3344(3) 0.3883(2) 0.6386(3) 0.0466 1.0000 Uani . . . . . .
C77 C 0.3911(3) 0.3995(3) 0.6750(3) 0.0498 1.0000 Uani . . . . . .
C78 C 0.4196(3) 0.4491(3) 0.6758(3) 0.0408 1.0000 Uani . . . . . .
C79 C 0.3888(3) 0.4863(2) 0.6399(2) 0.0328 1.0000 Uani . . . . . .
C85 C 0.2177(3) 0.2920(2) 0.4860(2) 0.0331 1.0000 Uani . . . . . .
C86 C 0.1962(3) 0.2809(2) 0.5363(2) 0.0376 1.0000 Uani . . . . . .
C87 C 0.1372(3) 0.2960(2) 0.5505(2) 0.0425 1.0000 Uani . . . . . .
C88 C 0.0935(3) 0.3236(3) 0.5128(3) 0.0497 1.0000 Uani . . . . . .
C89 C 0.1108(3) 0.3352(3) 0.4621(3) 0.0500 1.0000 Uani . . . . . .
C90 C 0.1713(3) 0.3184(2) 0.4496(2) 0.0377 1.0000 Uani . . . . . .
C99 C 0.3677(3) 0.2395(2) 0.5254(2) 0.0312 1.0000 Uani . . . . . .
C100 C 0.3725(3) 0.1855(2) 0.5357(2) 0.0413 1.0000 Uani . . . . . .
C101 C 0.4147(4) 0.1642(3) 0.5800(3) 0.0506 1.0000 Uani . . . . . .
C102 C 0.4538(3) 0.1976(3) 0.6158(2) 0.0470 1.0000 Uani . . . . . .
C103 C 0.4509(3) 0.2506(3) 0.6076(3) 0.0477 1.0000 Uani . . . . . .
C104 C 0.4079(3) 0.2697(2) 0.5637(2) 0.0396 1.0000 Uani . . . . . .
C110 C 0.3483(3) 0.3335(2) 0.4287(2) 0.0331 1.0000 Uani . . . . . .
C111 C 0.3255(3) 0.3849(2) 0.4216(2) 0.0365 1.0000 Uani . . . . . .
C112 C 0.3498(3) 0.4211(2) 0.3879(3) 0.0414 1.0000 Uani . . . . . .
C113 C 0.4009(3) 0.4077(3) 0.3599(3) 0.0449 1.0000 Uani . . . . . .
C114 C 0.4269(3) 0.3577(3) 0.3662(3) 0.0473 1.0000 Uani . . . . . .
C115 C 0.4005(3) 0.3227(2) 0.3998(3) 0.0404 1.0000 Uani . . . . . .
C123 C 0.1008(5) 0.5719(3) 0.6871(4) 0.0768 1.0000 Uani . . . . . .
H121 H 0.0528 0.5679 0.6889 0.0897 1.0000 Uiso . . . . . .
H122 H 0.1155 0.5419 0.6655 0.0897 1.0000 Uiso . . . . . .
C124 C 0.1452(7) 0.5729(4) 0.7506(5) 0.1072 1.0000 Uani . . . . . .
H1213 H 0.1441 0.5374 0.7679 0.1270 1.0000 Uiso . . . . . .
H1214 H 0.1243 0.5982 0.7739 0.1270 1.0000 Uiso . . . . . .
C125 C 0.0963(3) 0.6269(3) 0.5844(3) 0.0477 1.0000 Uani . . . . . .
H123 H 0.0948 0.6619 0.5664 0.0684 1.0000 Uiso . . . . . .
H124 H 0.0519 0.6105 0.5763 0.0684 1.0000 Uiso . . . . . .
H125 H 0.1290 0.6046 0.5699 0.0684 1.0000 Uiso . . . . . .
C126 C 0.0531(4) 0.6780(3) 0.6767(4) 0.0634 1.0000 Uani . . . . . .
H126 H 0.0621 0.6858 0.7164 0.0931 1.0000 Uiso . . . . . .
H127 H 0.0099 0.6603 0.6677 0.0931 1.0000 Uiso . . . . . .
H128 H 0.0525 0.7112 0.6558 0.0931 1.0000 Uiso . . . . . .
C128 C 0.3496(4) 0.7516(3) 0.7504(3) 0.0585 1.0000 Uani . . . . . .
H129 H 0.3945 0.7545 0.7723 0.0685 1.0000 Uiso . . . . . .
H1210 H 0.3418 0.7825 0.7253 0.0685 1.0000 Uiso . . . . . .
C129 C 0.2963(5) 0.7481(4) 0.7874(3) 0.0805 1.0000 Uani . . . . . .
H1211 H 0.2926 0.7835 0.8054 0.0921 1.0000 Uiso . . . . . .
H1212 H 0.3101 0.7223 0.8173 0.0921 1.0000 Uiso . . . . . .
C130 C 0.3837(3) 0.7032(3) 0.6499(4) 0.0660 1.0000 Uani . . . . . .
H134 H 0.3925 0.6696 0.6322 0.0941 1.0000 Uiso . . . . . .
H135 H 0.4256 0.7219 0.6616 0.0941 1.0000 Uiso . . . . . .
H136 H 0.3542 0.7251 0.6231 0.0941 1.0000 Uiso . . . . . .
C131 C 0.4010(5) 0.6466(4) 0.7492(4) 0.0898 1.0000 Uani . . . . . .
H131 H 0.3816 0.6338 0.7821 0.1342 1.0000 Uiso . . . . . .
H132 H 0.4423 0.6652 0.7622 0.1342 1.0000 Uiso . . . . . .
H133 H 0.4090 0.6160 0.7270 0.1342 1.0000 Uiso . . . . . .
C136 C 0.1015(3) 0.0201(2) 0.5172(2) 0.0359 1.0000 Uani . . . . . .
C137 C 0.1439(3) 0.0535(2) 0.4944(2) 0.0373 1.0000 Uani . . . . . .
C138 C 0.1460(4) 0.1039(3) 0.5150(3) 0.0523 1.0000 Uani . . . . . .
C139 C 0.1086(4) 0.1212(3) 0.5537(3) 0.0578 1.0000 Uani . . . . . .
C140 C 0.0665(3) 0.0864(3) 0.5742(3) 0.0488 1.0000 Uani . . . . . .
C141 C 0.0623(3) 0.0357(2) 0.5559(2) 0.0378 1.0000 Uani . . . . . .
C147 C 0.0678(3) -0.0543(3) 0.3190(3) 0.0417 1.0000 Uani . . . . . .
C148 C 0.0930(3) -0.1049(3) 0.3184(3) 0.0463 1.0000 Uani . . . . . .
C149 C 0.1472(3) -0.1189(2) 0.3552(3) 0.0463 1.0000 Uani . . . . . .
C150 C 0.1775(3) -0.0820(2) 0.3925(2) 0.0405 1.0000 Uani . . . . . .
C151 C 0.1566(3) -0.0303(2) 0.3942(2) 0.0353 1.0000 Uani . . . . . .
C152 C 0.1007(3) -0.0186(2) 0.3564(2) 0.0375 1.0000 Uani . . . . . .
C158 C 0.3812(4) -0.0045(3) 0.5567(3) 0.0636 1.0000 Uani . . . . . .
C159 C 0.4209(4) -0.0288(4) 0.5239(4) 0.0728 1.0000 Uani . . . . . .
C160 C 0.3996(4) -0.0347(4) 0.4684(4) 0.0696 1.0000 Uani . . . . . .
C161 C 0.3374(3) -0.0164(3) 0.4474(3) 0.0512 1.0000 Uani . . . . . .
C162 C 0.2942(3) 0.0075(2) 0.4781(2) 0.0413 1.0000 Uani . . . . . .
C163 C 0.3190(4) 0.0134(3) 0.5338(3) 0.0485 1.0000 Uani . . . . . .
C171 C 0.1769(4) 0.0347(3) 0.2558(3) 0.0572 1.0000 Uani . . . . . .
H171 H 0.2045 0.0157 0.2862 0.0821 1.0000 Uiso . . . . . .
H1172 H 0.1668 0.0109 0.2239 0.0821 1.0000 Uiso . . . . . .
H1173 H 0.1353 0.0461 0.2678 0.0821 1.0000 Uiso . . . . . .
C172 C 0.1876(4) 0.4032(3) 0.2126(4) 0.0655 1.0000 Uani . . . . . .
H172 H 0.2152 0.3978 0.1851 0.0742 1.0000 Uiso . . . . . .
C173 C 0.1198(5) 0.4026(3) 0.1988(3) 0.0692 1.0000 Uani . . . . . .
H173 H 0.1001 0.3977 0.1612 0.0788 1.0000 Uiso . . . . . .
C174 C 0.0796(4) 0.4090(3) 0.2388(3) 0.0629 1.0000 Uani . . . . . .
H1174 H 0.0323 0.4077 0.2296 0.0726 1.0000 Uiso . . . . . .
C175 C 0.1089(5) 0.4174(3) 0.2938(3) 0.0678 1.0000 Uani . . . . . .
H1175 H 0.0820 0.4225 0.3217 0.0768 1.0000 Uiso . . . . . .
C176 C 0.1759(5) 0.4187(3) 0.3068(3) 0.0645 1.0000 Uani . . . . . .
H1176 H 0.1960 0.4244 0.3442 0.0740 1.0000 Uiso . . . . . .
C177 C 0.2164(4) 0.4120(3) 0.2670(4) 0.0653 1.0000 Uani . . . . . .
H1177 H 0.2637 0.4131 0.2769 0.0740 1.0000 Uiso . . . . . .
C178 C 0.3045(4) 0.2836(2) 0.2764(3) 0.0469 1.0000 Uani . . . . . .
H174 H 0.2808 0.2959 0.3060 0.0667 1.0000 Uiso . . . . . .
H175 H 0.3037 0.3112 0.2483 0.0667 1.0000 Uiso . . . . . .
H176 H 0.3510 0.2755 0.2920 0.0667 1.0000 Uiso . . . . . .
C179 C 0.2722(5) 0.5321(3) 0.7308(3) 0.0676 1.0000 Uani . . . . . .
H177 H 0.2514 0.5231 0.6931 0.0954 1.0000 Uiso . . . . . .
H178 H 0.2638 0.5040 0.7562 0.0954 1.0000 Uiso . . . . . .
H179 H 0.3206 0.5363 0.7318 0.0954 1.0000 Uiso . . . . . .
C180 C 0.0857(6) 0.4173(4) 0.6756(3) 0.0826 1.0000 Uani . . . . . .
H180 H 0.0670 0.4160 0.6374 0.0965 1.0000 Uiso . . . . . .
C181 C 0.0478(5) 0.4323(4) 0.7137(4) 0.0809 1.0000 Uani . . . . . .
H1181 H 0.0021 0.4416 0.7016 0.0927 1.0000 Uiso . . . . . .
C182 C 0.0732(5) 0.4351(4) 0.7689(4) 0.0818 1.0000 Uani . . . . . .
H1182 H 0.0461 0.4466 0.7947 0.0929 1.0000 Uiso . . . . . .
C183 C 0.1373(6) 0.4211(4) 0.7854(4) 0.0852 1.0000 Uani . . . . . .
H1183 H 0.1550 0.4221 0.8237 0.0988 1.0000 Uiso . . . . . .
C184 C 0.1773(6) 0.4053(4) 0.7472(6) 0.0977 1.0000 Uani . . . . . .
H1184 H 0.2219 0.3960 0.7598 0.1123 1.0000 Uiso . . . . . .
C185 C 0.1519(7) 0.4032(4) 0.6916(5) 0.0914 1.0000 Uani . . . . . .
H1185 H 0.1797 0.3927 0.6659 0.1056 1.0000 Uiso . . . . . .
C186 C 0.1834(4) 0.7913(3) 0.7194(3) 0.0576 1.0000 Uani . . . . . .
H187 H 0.2090 0.8013 0.6902 0.0835 1.0000 Uiso . . . . . .
H188 H 0.1881 0.8185 0.7481 0.0835 1.0000 Uiso . . . . . .
H189 H 0.1362 0.7873 0.7036 0.0835 1.0000 Uiso . . . . . .
C187 C 0.1682(5) 0.7219(3) 0.8054(3) 0.0773 1.0000 Uani . . . . . .
H1810 H 0.1202 0.7254 0.7918 0.1103 1.0000 Uiso . . . . . .
H1811 H 0.1818 0.7493 0.8334 0.1103 1.0000 Uiso . . . . . .
H1812 H 0.1770 0.6869 0.8222 0.1103 1.0000 Uiso . . . . . .
C188 C 0.2954(6) 0.2162(4) 0.1818(4) 0.0918 1.0000 Uani . . . . . .
H181 H 0.3444 0.2155 0.1888 0.1418 1.0000 Uiso . . . . . .
H182 H 0.2804 0.2459 0.1570 0.1418 1.0000 Uiso . . . . . .
H183 H 0.2786 0.1830 0.1645 0.1418 1.0000 Uiso . . . . . .
C189 C 0.1818(5) 0.1017(4) 0.1670(4) 0.0869 1.0000 Uani . . . . . .
H184 H 0.1373 0.1152 0.1668 0.1303 1.0000 Uiso . . . . . .
H185 H 0.1803 0.0677 0.1470 0.1303 1.0000 Uiso . . . . . .
H186 H 0.2086 0.1270 0.1489 0.1303 1.0000 Uiso . . . . . .
C190 C 0.2628(11) 0.5980(5) 0.8214(4) 0.1714 1.0000 Uani . . . . . .
H191 H 0.3108 0.5933 0.8299 0.2375 1.0000 Uiso . . . . . .
H192 H 0.2401 0.5703 0.8400 0.2375 1.0000 Uiso . . . . . .
H193 H 0.2501 0.6328 0.8343 0.2375 1.0000 Uiso . . . . . .
Al1 Al 0.30629(7) 0.27438(6) 0.46515(6) 0.0288 1.0000 Uani . . . . . .
Al2 Al 0.20198(8) 0.02653(7) 0.44271(7) 0.0335 1.0000 Uani . . . . . .
Al3 Al 0.29365(8) 0.53646(6) 0.55300(6) 0.0277 1.0000 Uani . . . . . .
Al4 Al 0.19903(8) 0.79058(6) 0.53551(6) 0.0304 1.0000 Uani . . . . . .
Cr1 Cr 0.24534(4) 0.15765(3) 0.31004(3) 0.0253 1.0000 Uani . . . . . .
Cr2 Cr 0.23152(5) 0.66199(3) 0.68366(3) 0.0294 1.0000 Uani . . . . . .
F17 F 0.32033(17) 0.82523(17) 0.61848(14) 0.0528 1.0000 Uani . . . . . .
F18 F 0.4493(2) 0.8424(3) 0.6102(2) 0.0913 1.0000 Uani . . . . . .
F19 F 0.27693(17) 0.78151(16) 0.42906(13) 0.0480 1.0000 Uani . . . . . .
F20 F 0.40481(19) 0.80106(17) 0.42031(15) 0.0542 1.0000 Uani . . . . . .
F21 F 0.4924(2) 0.8305(2) 0.5112(2) 0.0795 1.0000 Uani . . . . . .
F28 F 0.1963(2) 0.67803(17) 0.48404(17) 0.0645 1.0000 Uani . . . . . .
F29 F 0.1144(3) 0.63278(17) 0.39907(18) 0.0735 1.0000 Uani . . . . . .
F30 F 0.0745(2) 0.83650(14) 0.45372(16) 0.0553 1.0000 Uani . . . . . .
F31 F -0.00543(19) 0.79083(17) 0.36806(16) 0.0596 1.0000 Uani . . . . . .
F32 F 0.01300(18) 0.68919(16) 0.34130(15) 0.0530 1.0000 Uani . . . . . .
F39 F 0.2490(2) 0.91105(15) 0.56790(17) 0.0572 1.0000 Uani . . . . . .
F40 F 0.2045(2) 0.97951(16) 0.63752(18) 0.0674 1.0000 Uani . . . . . .
F41 F 0.06742(17) 0.79857(15) 0.58357(17) 0.0549 1.0000 Uani . . . . . .
F42 F 0.0219(2) 0.86920(19) 0.6505(2) 0.0705 1.0000 Uani . . . . . .
F43 F 0.0921(2) 0.95902(16) 0.68019(16) 0.0599 1.0000 Uani . . . . . .
F58 F 0.23361(16) 0.55283(15) 0.42351(13) 0.0446 1.0000 Uani . . . . . .
F59 F 0.11641(19) 0.52457(16) 0.36504(14) 0.0529 1.0000 Uani . . . . . .
F60 F 0.16374(19) 0.48945(15) 0.58637(14) 0.0502 1.0000 Uani . . . . . .
F61 F 0.0482(2) 0.45573(18) 0.5251(2) 0.0689 1.0000 Uani . . . . . .
F62 F 0.02459(19) 0.47443(18) 0.41440(19) 0.0665 1.0000 Uani . . . . . .
F69 F 0.3356(2) 0.65468(14) 0.51695(18) 0.0609 1.0000 Uani . . . . . .
F70 F 0.4229(3) 0.68424(16) 0.4501(2) 0.0740 1.0000 Uani . . . . . .
F71 F 0.39340(18) 0.47627(12) 0.49442(14) 0.0442 1.0000 Uani . . . . . .
F72 F 0.47916(18) 0.50604(15) 0.42674(15) 0.0490 1.0000 Uani . . . . . .
F73 F 0.49306(19) 0.60958(16) 0.40328(16) 0.0565 1.0000 Uani . . . . . .
F80 F 0.25154(18) 0.41231(13) 0.56612(14) 0.0449 1.0000 Uani . . . . . .
F81 F 0.3071(2) 0.33956(15) 0.6379(2) 0.0706 1.0000 Uani . . . . . .
F82 F 0.41717(17) 0.53556(13) 0.64256(15) 0.0438 1.0000 Uani . . . . . .
F83 F 0.47618(18) 0.45923(17) 0.71025(17) 0.0598 1.0000 Uani . . . . . .
F84 F 0.4194(2) 0.36208(18) 0.7098(2) 0.0765 1.0000 Uani . . . . . .
F94 F 0.23807(18) 0.25353(16) 0.57592(14) 0.0495 1.0000 Uani . . . . . .
F95 F 0.1201(2) 0.28448(17) 0.60032(16) 0.0595 1.0000 Uani . . . . . .
F96 F 0.18495(16) 0.32865(14) 0.39810(14) 0.0436 1.0000 Uani . . . . . .
F97 F 0.0684(2) 0.36243(19) 0.42470(19) 0.0685 1.0000 Uani . . . . . .
F98 F 0.0341(2) 0.33866(18) 0.5254(2) 0.0678 1.0000 Uani . . . . . .
F105 F 0.3354(2) 0.15152(15) 0.50146(17) 0.0668 1.0000 Uani . . . . . .
F106 F 0.4180(3) 0.11102(18) 0.5884(2) 0.0827 1.0000 Uani . . . . . .
F107 F 0.4057(2) 0.32307(15) 0.55797(17) 0.0683 1.0000 Uani . . . . . .
F108 F 0.4896(2) 0.2814(2) 0.64394(18) 0.0787 1.0000 Uani . . . . . .
F109 F 0.4940(2) 0.1764(2) 0.65964(16) 0.0673 1.0000 Uani . . . . . .
F116 F 0.27588(18) 0.40160(13) 0.44864(14) 0.0449 1.0000 Uani . . . . . .
F117 F 0.32407(19) 0.47040(13) 0.38170(16) 0.0513 1.0000 Uani . . . . . .
F118 F 0.42730(17) 0.27266(15) 0.40320(17) 0.0526 1.0000 Uani . . . . . .
F119 F 0.4766(2) 0.34312(19) 0.33816(19) 0.0681 1.0000 Uani . . . . . .
F120 F 0.42421(19) 0.44233(16) 0.32593(16) 0.0557 1.0000 Uani . . . . . .
F142 F 0.09635(19) -0.03160(13) 0.50178(14) 0.0470 1.0000 Uani . . . . . .
F143 F 0.1877(3) 0.13950(17) 0.4965(2) 0.0786 1.0000 Uani . . . . . .
F144 F 0.0319(2) 0.10184(16) 0.61399(17) 0.0587 1.0000 Uani . . . . . .
F145 F 0.02165(18) 0.00114(15) 0.57637(15) 0.0516 1.0000 Uani . . . . . .
F146 F 0.1155(3) 0.17082(18) 0.5737(2) 0.0843 1.0000 Uani . . . . . .
F153 F 0.01319(19) -0.04128(16) 0.28376(18) 0.0592 1.0000 Uani . . . . . .
F154 F 0.0633(2) -0.14089(16) 0.28206(18) 0.0632 1.0000 Uani . . . . . .
F155 F 0.2312(2) -0.09909(15) 0.42930(16) 0.0566 1.0000 Uani . . . . . .
F156 F 0.07512(16) 0.03131(13) 0.35467(15) 0.0445 1.0000 Uani . . . . . .
F157 F 0.1706(2) -0.16907(15) 0.35511(17) 0.0608 1.0000 Uani . . . . . .
F164 F 0.4030(3) 0.0013(2) 0.61171(18) 0.0822 1.0000 Uani . . . . . .
F165 F 0.4822(3) -0.0464(3) 0.5463(3) 0.1047 1.0000 Uani . . . . . .
F166 F 0.31797(19) -0.02272(18) 0.39198(16) 0.0590 1.0000 Uani . . . . . .
F167 F 0.2812(2) 0.03704(18) 0.56742(15) 0.0617 1.0000 Uani . . . . . .
F168 F 0.4398(3) -0.0582(3) 0.4365(2) 0.1033 1.0000 Uani . . . . . .
N1 N 0.2724(2) 0.20097(16) 0.36678(17) 0.0252 1.0000 Uani . . . . . .
N2 N 0.2889(2) 0.22629(19) 0.40560(17) 0.0325 1.0000 Uani . . . . . .
N3 N 0.2253(2) 0.10951(16) 0.35816(17) 0.0272 1.0000 Uani . . . . . .
N4 N 0.2122(2) 0.08073(19) 0.39141(19) 0.0350 1.0000 Uani . . . . . .
N5 N 0.2590(2) 0.61615(16) 0.63662(18) 0.0288 1.0000 Uani . . . . . .
N6 N 0.2770(2) 0.58892(18) 0.60365(18) 0.0343 1.0000 Uani . . . . . .
N7 N 0.2179(2) 0.70978(17) 0.63004(18) 0.0288 1.0000 Uani . . . . . .
N8 N 0.2071(2) 0.73885(18) 0.59295(18) 0.0321 1.0000 Uani . . . . . .
P1 P 0.13678(7) 0.19349(6) 0.30112(7) 0.0388 1.0000 Uani . . . . . .
P2 P 0.26462(11) 0.22460(7) 0.24538(7) 0.0555 1.0000 Uani . . . . . .
P3 P 0.35275(7) 0.12232(6) 0.31383(6) 0.0369 1.0000 Uani . . . . . .
P41 P 0.22207(14) 0.09154(8) 0.23678(9) 0.0370 0.7000 Uani . U . . . .
P42 P 0.1874(3) 0.1081(2) 0.2359(2) 0.0364 0.3000 Uani . U . . . .
P5 P 0.11935(8) 0.63474(7) 0.65827(7) 0.0437 1.0000 Uani . . . . . .
P6 P 0.23782(14) 0.59321(7) 0.75129(8) 0.0685 1.0000 Uani . . . . . .
P8 P 0.34256(8) 0.68996(7) 0.71008(7) 0.0488 1.0000 Uani . . . . . .
P71 P 0.21465(13) 0.72952(8) 0.74920(9) 0.0385 0.7000 Uani . U . . . .
P72 P 0.1753(3) 0.7189(2) 0.7396(2) 0.0404 0.3000 Uani . U . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr -0.1635 2.4439 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H41 . C4 . H42 . 108.4 no
H41 . C4 . C5 . 111.1 no
H42 . C4 . C5 . 110.8 no
H41 . C4 . P3 . 110.0 no
H42 . C4 . P3 . 110.1 no
C5 . C4 . P3 . 106.4(5) yes
C4 . C5 . H51 . 108.7 no
C4 . C5 . H52 . 108.7 no
H51 . C5 . H52 . 107.8 no
C4 . C5 . P41 . 111.9(6) yes
H51 . C5 . P41 . 109.9 no
H52 . C5 . P41 . 109.7 no
H61 . C6 . H62 . 109.5 no
H61 . C6 . H63 . 109.7 no
H62 . C6 . H63 . 109.5 no
H61 . C6 . P3 . 109.4 no
H62 . C6 . P3 . 109.3 no
H63 . C6 . P3 . 109.4 no
H71 . C7 . H72 . 109.6 no
H71 . C7 . H73 . 109.2 no
H72 . C7 . H73 . 110.0 no
H71 . C7 . P3 . 109.2 no
H72 . C7 . P3 . 109.6 no
H73 . C7 . P3 . 109.3 no
C9 . C8 . C13 . 113.4(5) yes
C9 . C8 . Al4 . 119.5(4) yes
C13 . C8 . Al4 . 127.1(4) yes
C8 . C9 . C10 . 124.8(5) yes
C8 . C9 . F17 . 119.0(5) yes
C10 . C9 . F17 . 116.2(5) yes
C9 . C10 . C11 . 119.3(6) yes
C9 . C10 . F18 . 121.8(6) yes
C11 . C10 . F18 . 118.9(6) yes
C10 . C11 . C12 . 118.8(6) yes
C10 . C11 . F21 . 120.4(6) yes
C12 . C11 . F21 . 120.8(6) yes
C11 . C12 . C13 . 119.0(5) yes
C11 . C12 . F20 . 119.4(5) yes
C13 . C12 . F20 . 121.5(6) yes
C8 . C13 . C12 . 124.6(5) yes
C8 . C13 . F19 . 118.9(5) yes
C12 . C13 . F19 . 116.4(5) yes
C23 . C22 . C27 . 114.6(5) yes
C23 . C22 . Al4 . 122.0(4) yes
C27 . C22 . Al4 . 123.4(4) yes
C22 . C23 . C24 . 122.7(6) yes
C22 . C23 . F28 . 118.5(5) yes
C24 . C23 . F28 . 118.7(6) yes
C23 . C24 . C25 . 120.7(6) yes
C23 . C24 . F29 . 120.0(6) yes
C25 . C24 . F29 . 119.3(5) yes
C24 . C25 . C26 . 118.8(5) yes
C24 . C25 . F32 . 120.9(5) yes
C26 . C25 . F32 . 120.3(5) yes
C25 . C26 . C27 . 119.3(5) yes
C25 . C26 . F31 . 118.6(5) yes
C27 . C26 . F31 . 122.0(5) yes
C22 . C27 . C26 . 123.8(5) yes
C22 . C27 . F30 . 119.9(5) yes
C26 . C27 . F30 . 116.3(5) yes
C34 . C33 . C38 . 113.3(5) yes
C34 . C33 . Al4 . 126.0(4) yes
C38 . C33 . Al4 . 119.9(4) yes
C33 . C34 . C35 . 124.5(6) yes
C33 . C34 . F39 . 119.5(5) yes
C35 . C34 . F39 . 116.0(6) yes
C34 . C35 . C36 . 119.4(6) yes
C34 . C35 . F40 . 121.7(6) yes
C36 . C35 . F40 . 118.9(6) yes
C35 . C36 . C37 . 119.4(6) yes
C35 . C36 . F43 . 120.1(6) yes
C37 . C36 . F43 . 120.5(6) yes
C36 . C37 . C38 . 118.3(6) yes
C36 . C37 . F42 . 119.9(6) yes
C38 . C37 . F42 . 121.8(6) yes
C37 . C38 . C33 . 125.1(6) yes
C37 . C38 . F41 . 115.9(5) yes
C33 . C38 . F41 . 119.0(5) yes
H451 . C45 . H452 . 108.3 no
H451 . C45 . C46 . 111.4 no
H452 . C45 . C46 . 111.2 no
H451 . C45 . P1 . 110.3 no
H452 . C45 . P1 . 110.5 no
C46 . C45 . P1 . 105.1(6) yes
C45 . C46 . H461 . 110.6 no
C45 . C46 . H462 . 110.2 no
H461 . C46 . H462 . 107.4 no
C45 . C46 . P2 . 109.2(5) yes
H461 . C46 . P2 . 109.9 no
H462 . C46 . P2 . 109.5 no
H471 . C47 . H472 . 109.7 no
H471 . C47 . H473 . 108.8 no
H472 . C47 . H473 . 109.6 no
H471 . C47 . P1 . 109.3 no
H472 . C47 . P1 . 110.0 no
H473 . C47 . P1 . 109.4 no
H481 . C48 . H482 . 109.5 no
H481 . C48 . H483 . 109.2 no
H482 . C48 . H483 . 109.2 no
H481 . C48 . P1 . 109.8 no
H482 . C48 . P1 . 109.8 no
H483 . C48 . P1 . 109.5 no
C50 . C49 . C54 . 114.1(5) yes
C50 . C49 . Al3 . 124.3(4) yes
C54 . C49 . Al3 . 121.5(4) yes
C49 . C50 . C51 . 124.2(5) yes
C49 . C50 . F58 . 121.1(5) yes
C51 . C50 . F58 . 114.7(5) yes
C50 . C51 . C52 . 119.2(6) yes
C50 . C51 . F59 . 122.0(5) yes
C52 . C51 . F59 . 118.7(5) yes
C51 . C52 . C53 . 119.5(6) yes
C51 . C52 . F62 . 120.0(6) yes
C53 . C52 . F62 . 120.5(6) yes
C52 . C53 . C54 . 119.2(6) yes
C52 . C53 . F61 . 120.0(6) yes
C54 . C53 . F61 . 120.7(6) yes
C53 . C54 . C49 . 123.7(6) yes
C53 . C54 . F60 . 117.9(5) yes
C49 . C54 . F60 . 118.5(5) yes
C64 . C63 . C68 . 113.4(5) yes
C64 . C63 . Al3 . 127.4(4) yes
C68 . C63 . Al3 . 119.2(4) yes
C63 . C64 . C65 . 124.4(5) yes
C63 . C64 . F69 . 119.0(5) yes
C65 . C64 . F69 . 116.6(5) yes
C64 . C65 . C66 . 119.0(5) yes
C64 . C65 . F70 . 121.9(6) yes
C66 . C65 . F70 . 119.1(5) yes
C65 . C66 . C67 . 119.6(5) yes
C65 . C66 . F73 . 120.4(5) yes
C67 . C66 . F73 . 120.0(6) yes
C66 . C67 . C68 . 118.5(5) yes
C66 . C67 . F72 . 119.7(5) yes
C68 . C67 . F72 . 121.9(5) yes
C67 . C68 . C63 . 125.1(5) yes
C67 . C68 . F71 . 115.7(5) yes
C63 . C68 . F71 . 119.2(5) yes
C75 . C74 . C79 . 113.8(5) yes
C75 . C74 . Al3 . 127.1(4) yes
C79 . C74 . Al3 . 119.0(4) yes
C74 . C75 . C76 . 124.0(6) yes
C74 . C75 . F80 . 119.7(5) yes
C76 . C75 . F80 . 116.3(5) yes
C75 . C76 . C77 . 119.2(6) yes
C75 . C76 . F81 . 120.9(6) yes
C77 . C76 . F81 . 119.9(5) yes
C76 . C77 . C78 . 120.3(5) yes
C76 . C77 . F84 . 120.0(6) yes
C78 . C77 . F84 . 119.7(6) yes
C77 . C78 . C79 . 117.8(6) yes
C77 . C78 . F83 . 119.9(5) yes
C79 . C78 . F83 . 122.3(6) yes
C74 . C79 . C78 . 124.8(5) yes
C74 . C79 . F82 . 118.7(5) yes
C78 . C79 . F82 . 116.5(5) yes
C86 . C85 . C90 . 113.3(5) yes
C86 . C85 . Al1 . 126.7(4) yes
C90 . C85 . Al1 . 120.0(4) yes
C85 . C86 . C87 . 125.5(6) yes
C85 . C86 . F94 . 118.8(5) yes
C87 . C86 . F94 . 115.7(5) yes
C86 . C87 . C88 . 118.5(5) yes
C86 . C87 . F95 . 122.3(6) yes
C88 . C87 . F95 . 119.2(6) yes
C87 . C88 . C89 . 119.3(6) yes
C87 . C88 . F98 . 120.0(6) yes
C89 . C88 . F98 . 120.7(6) yes
C88 . C89 . C90 . 119.7(6) yes
C88 . C89 . F97 . 120.0(6) yes
C90 . C89 . F97 . 120.3(6) yes
C89 . C90 . C85 . 123.6(6) yes
C89 . C90 . F96 . 117.7(5) yes
C85 . C90 . F96 . 118.7(5) yes
C100 . C99 . C104 . 113.8(5) yes
C100 . C99 . Al1 . 126.2(4) yes
C104 . C99 . Al1 . 119.9(4) yes
C99 . C100 . C101 . 122.8(6) yes
C99 . C100 . F105 . 119.7(5) yes
C101 . C100 . F105 . 117.4(6) yes
C100 . C101 . C102 . 119.1(6) yes
C100 . C101 . F106 . 120.8(7) yes
C102 . C101 . F106 . 120.0(6) yes
C101 . C102 . C103 . 120.3(6) yes
C101 . C102 . F109 . 118.6(7) yes
C103 . C102 . F109 . 121.1(6) yes
C102 . C103 . C104 . 118.4(6) yes
C102 . C103 . F108 . 117.8(6) yes
C104 . C103 . F108 . 123.7(7) yes
C99 . C104 . C103 . 125.5(6) yes
C99 . C104 . F107 . 118.4(5) yes
C103 . C104 . F107 . 116.2(5) yes
C111 . C110 . C115 . 112.8(5) yes
C111 . C110 . Al1 . 127.0(4) yes
C115 . C110 . Al1 . 119.5(4) yes
C110 . C111 . C112 . 123.9(5) yes
C110 . C111 . F116 . 119.5(5) yes
C112 . C111 . F116 . 116.6(5) yes
C111 . C112 . C113 . 120.3(6) yes
C111 . C112 . F117 . 121.0(5) yes
C113 . C112 . F117 . 118.7(5) yes
C112 . C113 . C114 . 118.7(6) yes
C112 . C113 . F120 . 120.9(6) yes
C114 . C113 . F120 . 120.4(6) yes
C113 . C114 . C115 . 119.0(6) yes
C113 . C114 . F119 . 119.9(6) yes
C115 . C114 . F119 . 121.1(6) yes
C110 . C115 . C114 . 125.3(6) yes
C110 . C115 . F118 . 118.3(5) yes
C114 . C115 . F118 . 116.4(5) yes
H121 . C123 . H122 . 108.8 no
H121 . C123 . C124 . 110.8 no
H122 . C123 . C124 . 110.0 no
H121 . C123 . P5 . 112.0 no
H122 . C123 . P5 . 111.4 no
C124 . C123 . P5 . 103.7(6) yes
C123 . C124 . H1213 . 109.8 no
C123 . C124 . H1214 . 109.0 no
H1213 . C124 . H1214 . 107.2 no
C123 . C124 . P6 . 113.1(6) yes
H1213 . C124 . P6 . 108.8 no
H1214 . C124 . P6 . 108.8 no
H123 . C125 . H124 . 108.9 no
H123 . C125 . H125 . 109.2 no
H124 . C125 . H125 . 109.4 no
H123 . C125 . P5 . 109.6 no
H124 . C125 . P5 . 109.7 no
H125 . C125 . P5 . 109.9 no
H126 . C126 . H127 . 109.6 no
H126 . C126 . H128 . 109.3 no
H127 . C126 . H128 . 109.7 no
H126 . C126 . P5 . 109.2 no
H127 . C126 . P5 . 109.6 no
H128 . C126 . P5 . 109.4 no
H129 . C128 . H1210 . 109.0 no
H129 . C128 . C129 . 111.2 no
H1210 . C128 . C129 . 110.9 no
H129 . C128 . P8 . 110.1 no
H1210 . C128 . P8 . 110.1 no
C129 . C128 . P8 . 105.5(6) yes
C128 . C129 . H1211 . 108.5 no
C128 . C129 . H1212 . 109.7 no
H1211 . C129 . H1212 . 107.1 no
C128 . C129 . P71 . 112.4(5) yes
H1211 . C129 . P71 . 109.2 no
H1212 . C129 . P71 . 109.8 no
H134 . C130 . H135 . 109.9 no
H134 . C130 . H136 . 108.9 no
H135 . C130 . H136 . 109.5 no
H134 . C130 . P8 . 109.4 no
H135 . C130 . P8 . 109.8 no
H136 . C130 . P8 . 109.4 no
H131 . C131 . H132 . 108.4 no
H131 . C131 . H133 . 108.1 no
H132 . C131 . H133 . 111.0 no
H131 . C131 . P8 . 108.7 no
H132 . C131 . P8 . 110.4 no
H133 . C131 . P8 . 110.2 no
C137 . C136 . C141 . 124.1(6) yes
C137 . C136 . F142 . 120.0(5) yes
C141 . C136 . F142 . 115.9(5) yes
C136 . C137 . C138 . 113.9(5) yes
C136 . C137 . Al2 . 121.2(4) yes
C138 . C137 . Al2 . 124.7(5) yes
C137 . C138 . C139 . 124.1(6) yes
C137 . C138 . F143 . 118.5(5) yes
C139 . C138 . F143 . 117.3(6) yes
C138 . C139 . C140 . 119.2(6) yes
C138 . C139 . F146 . 120.6(6) yes
C140 . C139 . F146 . 120.1(6) yes
C139 . C140 . C141 . 119.8(6) yes
C139 . C140 . F144 . 120.0(6) yes
C141 . C140 . F144 . 120.2(6) yes
C136 . C141 . C140 . 118.9(6) yes
C136 . C141 . F145 . 121.2(5) yes
C140 . C141 . F145 . 120.0(5) yes
C148 . C147 . C152 . 118.1(6) yes
C148 . C147 . F153 . 119.7(6) yes
C152 . C147 . F153 . 122.2(6) yes
C147 . C148 . C149 . 120.0(6) yes
C147 . C148 . F154 . 120.3(6) yes
C149 . C148 . F154 . 119.7(6) yes
C148 . C149 . C150 . 119.6(6) yes
C148 . C149 . F157 . 119.6(6) yes
C150 . C149 . F157 . 120.8(6) yes
C149 . C150 . C151 . 123.6(6) yes
C149 . C150 . F155 . 116.6(5) yes
C151 . C150 . F155 . 119.8(6) yes
C150 . C151 . C152 . 114.1(6) yes
C150 . C151 . Al2 . 125.8(5) yes
C152 . C151 . Al2 . 120.0(4) yes
C147 . C152 . C151 . 124.5(5) yes
C147 . C152 . F156 . 116.3(5) yes
C151 . C152 . F156 . 119.2(5) yes
C159 . C158 . C163 . 119.6(7) yes
C159 . C158 . F164 . 120.0(7) yes
C163 . C158 . F164 . 120.4(8) yes
C158 . C159 . C160 . 120.6(7) yes
C158 . C159 . F165 . 119.7(8) yes
C160 . C159 . F165 . 119.7(8) yes
C159 . C160 . C161 . 117.8(7) yes
C159 . C160 . F168 . 119.7(7) yes
C161 . C160 . F168 . 122.5(7) yes
C160 . C161 . C162 . 124.9(7) yes
C160 . C161 . F166 . 116.3(6) yes
C162 . C161 . F166 . 118.9(6) yes
C161 . C162 . C163 . 114.6(6) yes
C161 . C162 . Al2 . 120.1(5) yes
C163 . C162 . Al2 . 125.2(5) yes
C162 . C163 . C158 . 122.4(7) yes
C162 . C163 . F167 . 119.5(6) yes
C158 . C163 . F167 . 118.0(6) yes
H171 . C171 . H1172 . 109.1 no
H171 . C171 . H1173 . 109.5 no
H1172 . C171 . H1173 . 109.7 no
H171 . C171 . P41 . 109.3 no
H1172 . C171 . P41 . 109.5 no
H1173 . C171 . P41 . 109.7 no
H171 . C171 . P42 . 125.7 no
H1172 . C171 . P42 . 113.8 no
H1173 . C171 . P42 . 85.7 no
P41 . C171 . P42 . 24.8(2) yes
H172 . C172 . C173 . 120.3 no
H172 . C172 . C177 . 119.9 no
C173 . C172 . C177 . 119.8(8) yes
C172 . C173 . H173 . 119.7 no
C172 . C173 . C174 . 120.5(8) yes
H173 . C173 . C174 . 119.8 no
C173 . C174 . H1174 . 120.8 no
C173 . C174 . C175 . 119.4(8) yes
H1174 . C174 . C175 . 119.8 no
C174 . C175 . H1175 . 120.5 no
C174 . C175 . C176 . 119.6(7) yes
H1175 . C175 . C176 . 119.9 no
C175 . C176 . H1176 . 119.8 no
C175 . C176 . C177 . 121.3(8) yes
H1176 . C176 . C177 . 118.9 no
C172 . C177 . C176 . 119.3(8) yes
C172 . C177 . H1177 . 120.4 no
C176 . C177 . H1177 . 120.2 no
H174 . C178 . H175 . 109.8 no
H174 . C178 . H176 . 109.3 no
H175 . C178 . H176 . 109.6 no
H174 . C178 . P2 . 109.4 no
H175 . C178 . P2 . 109.5 no
H176 . C178 . P2 . 109.3 no
H177 . C179 . H178 . 109.8 no
H177 . C179 . H179 . 109.3 no
H178 . C179 . H179 . 109.6 no
H177 . C179 . P6 . 109.5 no
H178 . C179 . P6 . 109.5 no
H179 . C179 . P6 . 109.1 no
H180 . C180 . C181 . 120.2 no
H180 . C180 . C185 . 119.4 no
C181 . C180 . C185 . 120.3(9) yes
C180 . C181 . H1181 . 118.9 no
C180 . C181 . C182 . 121.9(10) yes
H1181 . C181 . C182 . 119.2 no
C181 . C182 . H1182 . 120.5 no
C181 . C182 . C183 . 118.7(10) yes
H1182 . C182 . C183 . 120.8 no
C182 . C183 . H1183 . 119.3 no
C182 . C183 . C184 . 120.5(10) yes
H1183 . C183 . C184 . 120.2 no
C183 . C184 . H1184 . 118.9 no
C183 . C184 . C185 . 120.6(10) yes
H1184 . C184 . C185 . 120.5 no
C180 . C185 . C184 . 117.9(10) yes
C180 . C185 . H1185 . 122.2 no
C184 . C185 . H1185 . 119.9 no
H187 . C186 . H188 . 109.8 no
H187 . C186 . H189 . 109.4 no
H188 . C186 . H189 . 109.8 no
H187 . C186 . P71 . 109.1 no
H188 . C186 . P71 . 109.4 no
H189 . C186 . P71 . 109.4 no
H187 . C186 . P72 . 120.8 no
H188 . C186 . P72 . 119.5 no
H189 . C186 . P72 . 83.4 no
P71 . C186 . P72 . 26.0(2) yes
H1810 . C187 . H1811 . 109.1 no
H1810 . C187 . H1812 . 109.3 no
H1811 . C187 . H1812 . 109.2 no
H1810 . C187 . P71 . 110.0 no
H1811 . C187 . P71 . 109.6 no
H1812 . C187 . P71 . 109.6 no
H1810 . C187 . P72 . 84.6 no
H1811 . C187 . P72 . 131.3 no
H1812 . C187 . P72 . 109.4 no
P71 . C187 . P72 . 27.9(2) yes
H181 . C188 . H182 . 109.2 no
H181 . C188 . H183 . 109.5 no
H182 . C188 . H183 . 109.6 no
H181 . C188 . P2 . 109.4 no
H182 . C188 . P2 . 109.5 no
H183 . C188 . P2 . 109.7 no
H184 . C189 . H185 . 110.5 no
H184 . C189 . H186 . 110.4 no
H185 . C189 . H186 . 108.5 no
H184 . C189 . P41 . 110.1 no
H185 . C189 . P41 . 108.8 no
H186 . C189 . P41 . 108.5 no
H184 . C189 . P42 . 83.6 no
H185 . C189 . P42 . 125.0 no
H186 . C189 . P42 . 115.5 no
P41 . C189 . P42 . 26.9(3) yes
H191 . C190 . H192 . 109.7 no
H191 . C190 . H193 . 110.2 no
H192 . C190 . H193 . 108.9 no
H191 . C190 . P6 . 109.6 no
H192 . C190 . P6 . 109.0 no
H193 . C190 . P6 . 109.4 no
C110 . Al1 . C85 . 114.2(2) yes
C110 . Al1 . C99 . 113.8(2) yes
C85 . Al1 . C99 . 113.3(2) yes
C110 . Al1 . N2 . 100.3(2) yes
C85 . Al1 . N2 . 105.9(2) yes
C99 . Al1 . N2 . 108.0(2) yes
C151 . Al2 . C162 . 113.6(3) yes
C151 . Al2 . C137 . 111.3(2) yes
C162 . Al2 . C137 . 114.6(2) yes
C151 . Al2 . N4 . 102.4(2) yes
C162 . Al2 . N4 . 105.8(2) yes
C137 . Al2 . N4 . 108.2(2) yes
C49 . Al3 . C74 . 114.1(2) yes
C49 . Al3 . C63 . 113.7(2) yes
C74 . Al3 . C63 . 111.4(2) yes
C49 . Al3 . N6 . 105.5(2) yes
C74 . Al3 . N6 . 102.8(2) yes
C63 . Al3 . N6 . 108.4(2) yes
C33 . Al4 . C22 . 115.7(2) yes
C33 . Al4 . C8 . 113.4(2) yes
C22 . Al4 . C8 . 116.5(2) yes
C33 . Al4 . N8 . 100.0(2) yes
C22 . Al4 . N8 . 104.8(2) yes
C8 . Al4 . N8 . 103.6(2) yes
N1 . Cr1 . N3 . 88.77(19) yes
N1 . Cr1 . P1 . 90.35(14) yes
N3 . Cr1 . P1 . 91.09(14) yes
N1 . Cr1 . P2 . 91.08(14) yes
N3 . Cr1 . P2 . 176.06(15) yes
P1 . Cr1 . P2 . 84.97(7) yes
N1 . Cr1 . P3 . 91.80(14) yes
N3 . Cr1 . P3 . 91.06(14) yes
P1 . Cr1 . P3 . 176.98(7) yes
P2 . Cr1 . P3 . 92.87(7) yes
N1 . Cr1 . P41 . 172.25(15) yes
N3 . Cr1 . P41 . 88.86(14) yes
P1 . Cr1 . P41 . 97.07(8) yes
P2 . Cr1 . P41 . 91.79(7) yes
P3 . Cr1 . P41 . 80.86(8) yes
N1 . Cr1 . P42 . 168.0(2) yes
N3 . Cr1 . P42 . 90.48(19) yes
P1 . Cr1 . P42 . 77.66(16) yes
P2 . Cr1 . P42 . 88.85(14) yes
P3 . Cr1 . P42 . 100.21(16) yes
P41 . Cr1 . P42 . 19.45(14) yes
N5 . Cr2 . N7 . 89.61(19) yes
N5 . Cr2 . P5 . 91.44(15) yes
N7 . Cr2 . P5 . 88.29(14) yes
N5 . Cr2 . P6 . 89.20(14) yes
N7 . Cr2 . P6 . 173.36(16) yes
P5 . Cr2 . P6 . 85.21(8) yes
N5 . Cr2 . P8 . 89.50(15) yes
N7 . Cr2 . P8 . 91.83(14) yes
P5 . Cr2 . P8 . 179.05(7) yes
P6 . Cr2 . P8 . 94.70(9) yes
N5 . Cr2 . P71 . 169.73(16) yes
N7 . Cr2 . P71 . 89.32(15) yes
P5 . Cr2 . P71 . 98.74(8) yes
P6 . Cr2 . P71 . 93.00(7) yes
P8 . Cr2 . P71 . 80.32(8) yes
N5 . Cr2 . P72 . 169.9(2) yes
N7 . Cr2 . P72 . 88.85(19) yes
P5 . Cr2 . P72 . 78.55(16) yes
P6 . Cr2 . P72 . 91.17(15) yes
P8 . Cr2 . P72 . 100.51(17) yes
P71 . Cr2 . P72 . 20.19(14) yes
Cr1 . N1 . N2 . 175.6(4) yes
Al1 . N2 . N1 . 172.0(4) yes
Cr1 . N3 . N4 . 176.0(4) yes
Al2 . N4 . N3 . 170.6(4) yes
Cr2 . N5 . N6 . 175.7(4) yes
Al3 . N6 . N5 . 169.6(4) yes
Cr2 . N7 . N8 . 176.1(4) yes
Al4 . N8 . N7 . 173.3(4) yes
C45 . P1 . C48 . 106.2(4) yes
C45 . P1 . C47 . 102.2(4) yes
C48 . P1 . C47 . 102.9(3) yes
C45 . P1 . Cr1 . 112.6(3) yes
C48 . P1 . Cr1 . 112.7(2) yes
C47 . P1 . Cr1 . 118.8(2) yes
C46 . P2 . C178 . 99.7(4) yes
C46 . P2 . C188 . 98.1(5) yes
C178 . P2 . C188 . 105.7(4) yes
C46 . P2 . Cr1 . 106.2(3) yes
C178 . P2 . Cr1 . 114.5(2) yes
C188 . P2 . Cr1 . 127.7(3) yes
C7 . P3 . C4 . 102.4(4) yes
C7 . P3 . C6 . 101.4(4) yes
C4 . P3 . C6 . 105.2(3) yes
C7 . P3 . Cr1 . 119.4(3) yes
C4 . P3 . Cr1 . 113.4(2) yes
C6 . P3 . Cr1 . 113.3(2) yes
C5 . P41 . C171 . 104.9(4) yes
C5 . P41 . C189 . 99.0(5) yes
C171 . P41 . C189 . 100.6(4) yes
C5 . P41 . Cr1 . 108.2(3) yes
C171 . P41 . Cr1 . 113.8(2) yes
C189 . P41 . Cr1 . 127.5(4) yes
C171 . P42 . Cr1 . 112.1(3) yes
C171 . P42 . C189 . 99.5(5) yes
Cr1 . P42 . C189 . 140.4(5) yes
C126 . P5 . C125 . 102.9(4) yes
C126 . P5 . C123 . 102.9(4) yes
C125 . P5 . C123 . 105.0(4) yes
C126 . P5 . Cr2 . 118.1(2) yes
C125 . P5 . Cr2 . 112.6(2) yes
C123 . P5 . Cr2 . 113.8(3) yes
C124 . P6 . C179 . 100.7(5) yes
C124 . P6 . Cr2 . 103.8(4) yes
C179 . P6 . Cr2 . 114.4(2) yes
C124 . P6 . C190 . 99.3(8) yes
C179 . P6 . C190 . 105.8(5) yes
Cr2 . P6 . C190 . 128.1(5) yes
C128 . P8 . C130 . 105.6(4) yes
C128 . P8 . C131 . 104.1(4) yes
C130 . P8 . C131 . 101.3(5) yes
C128 . P8 . Cr2 . 113.2(2) yes
C130 . P8 . Cr2 . 111.7(2) yes
C131 . P8 . Cr2 . 119.5(4) yes
C129 . P71 . C186 . 102.6(4) yes
C129 . P71 . C187 . 100.2(5) yes
C186 . P71 . C187 . 102.1(4) yes
C129 . P71 . Cr2 . 108.2(3) yes
C186 . P71 . Cr2 . 115.1(2) yes
C187 . P71 . Cr2 . 125.6(3) yes
C186 . P72 . Cr2 . 111.2(3) yes
C186 . P72 . C187 . 103.4(4) yes
Cr2 . P72 . C187 . 135.3(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C4 . H41 . 0.992 no
C4 . H42 . 0.991 no
C4 . C5 . 1.573(13) yes
C4 . P3 . 1.824(7) yes
C5 . H51 . 0.990 no
C5 . H52 . 0.991 no
C5 . P41 . 1.828(11) yes
C6 . H61 . 0.979 no
C6 . H62 . 0.981 no
C6 . H63 . 0.979 no
C6 . P3 . 1.804(7) yes
C7 . H71 . 0.984 no
C7 . H72 . 0.974 no
C7 . H73 . 0.980 no
C7 . P3 . 1.828(8) yes
C8 . C9 . 1.376(8) yes
C8 . C13 . 1.377(8) yes
C8 . Al4 . 1.986(6) yes
C9 . C10 . 1.365(9) yes
C9 . F17 . 1.368(7) yes
C10 . C11 . 1.376(9) yes
C10 . F18 . 1.362(8) yes
C11 . C12 . 1.379(9) yes
C11 . F21 . 1.341(7) yes
C12 . C13 . 1.371(8) yes
C12 . F20 . 1.345(7) yes
C13 . F19 . 1.356(6) yes
C22 . C23 . 1.369(9) yes
C22 . C27 . 1.378(8) yes
C22 . Al4 . 1.987(6) yes
C23 . C24 . 1.381(9) yes
C23 . F28 . 1.344(7) yes
C24 . C25 . 1.356(9) yes
C24 . F29 . 1.355(7) yes
C25 . C26 . 1.363(9) yes
C25 . F32 . 1.348(6) yes
C26 . C27 . 1.378(8) yes
C26 . F31 . 1.352(7) yes
C27 . F30 . 1.365(7) yes
C33 . C34 . 1.381(8) yes
C33 . C38 . 1.372(8) yes
C33 . Al4 . 1.995(6) yes
C34 . C35 . 1.370(9) yes
C34 . F39 . 1.363(7) yes
C35 . C36 . 1.373(9) yes
C35 . F40 . 1.351(7) yes
C36 . C37 . 1.371(10) yes
C36 . F43 . 1.343(7) yes
C37 . C38 . 1.387(9) yes
C37 . F42 . 1.329(7) yes
C38 . F41 . 1.354(7) yes
C45 . H451 . 0.996 no
C45 . H452 . 0.992 no
C45 . C46 . 1.697(16) yes
C45 . P1 . 1.832(8) yes
C46 . H461 . 0.992 no
C46 . H462 . 1.000 no
C46 . P2 . 1.950(10) yes
C47 . H471 . 0.984 no
C47 . H472 . 0.973 no
C47 . H473 . 0.985 no
C47 . P1 . 1.811(7) yes
C48 . H481 . 0.980 no
C48 . H482 . 0.980 no
C48 . H483 . 0.984 no
C48 . P1 . 1.813(7) yes
C49 . C50 . 1.376(8) yes
C49 . C54 . 1.376(8) yes
C49 . Al3 . 1.996(6) yes
C50 . C51 . 1.388(8) yes
C50 . F58 . 1.351(7) yes
C51 . C52 . 1.363(9) yes
C51 . F59 . 1.355(7) yes
C52 . C53 . 1.366(10) yes
C52 . F62 . 1.342(7) yes
C53 . C54 . 1.396(9) yes
C53 . F61 . 1.342(7) yes
C54 . F60 . 1.351(7) yes
C63 . C64 . 1.378(8) yes
C63 . C68 . 1.373(7) yes
C63 . Al3 . 1.986(5) yes
C64 . C65 . 1.371(9) yes
C64 . F69 . 1.355(7) yes
C65 . C66 . 1.380(9) yes
C65 . F70 . 1.352(7) yes
C66 . C67 . 1.360(9) yes
C66 . F73 . 1.346(7) yes
C67 . C68 . 1.379(8) yes
C67 . F72 . 1.352(6) yes
C68 . F71 . 1.366(6) yes
C74 . C75 . 1.376(8) yes
C74 . C79 . 1.392(8) yes
C74 . Al3 . 1.988(5) yes
C75 . C76 . 1.366(8) yes
C75 . F80 . 1.372(7) yes
C76 . C77 . 1.370(10) yes
C76 . F81 . 1.349(7) yes
C77 . C78 . 1.378(9) yes
C77 . F84 . 1.341(7) yes
C78 . C79 . 1.368(8) yes
C78 . F83 . 1.338(7) yes
C79 . F82 . 1.369(6) yes
C85 . C86 . 1.394(8) yes
C85 . C90 . 1.365(8) yes
C85 . Al1 . 1.991(6) yes
C86 . C87 . 1.351(8) yes
C86 . F94 . 1.372(7) yes
C87 . C88 . 1.368(9) yes
C87 . F95 . 1.349(7) yes
C88 . C89 . 1.372(10) yes
C88 . F98 . 1.343(7) yes
C89 . C90 . 1.375(9) yes
C89 . F97 . 1.344(8) yes
C90 . F96 . 1.356(7) yes
C99 . C100 . 1.389(8) yes
C99 . C104 . 1.374(8) yes
C99 . Al1 . 1.982(6) yes
C100 . C101 . 1.380(9) yes
C100 . F105 . 1.345(7) yes
C101 . C102 . 1.376(10) yes
C101 . F106 . 1.360(8) yes
C102 . C103 . 1.354(10) yes
C102 . F109 . 1.353(7) yes
C103 . C104 . 1.361(8) yes
C103 . F108 . 1.340(7) yes
C104 . F107 . 1.355(7) yes
C110 . C111 . 1.380(8) yes
C110 . C115 . 1.387(8) yes
C110 . Al1 . 1.996(6) yes
C111 . C112 . 1.372(8) yes
C111 . F116 . 1.354(6) yes
C112 . C113 . 1.370(9) yes
C112 . F117 . 1.350(7) yes
C113 . C114 . 1.367(10) yes
C113 . F120 . 1.341(7) yes
C114 . C115 . 1.371(9) yes
C114 . F119 . 1.353(7) yes
C115 . F118 . 1.373(7) yes
C123 . H121 . 0.987 no
C123 . H122 . 0.996 no
C123 . C124 . 1.671(16) yes
C123 . P5 . 1.799(8) yes
C124 . H1213 . 0.992 no
C124 . H1214 . 0.995 no
C124 . P6 . 1.943(13) yes
C125 . H123 . 0.985 no
C125 . H124 . 0.982 no
C125 . H125 . 0.978 no
C125 . P5 . 1.805(7) yes
C126 . H126 . 0.982 no
C126 . H127 . 0.977 no
C126 . H128 . 0.981 no
C126 . P5 . 1.841(7) yes
C128 . H129 . 0.985 no
C128 . H1210 . 0.991 no
C128 . C129 . 1.515(13) yes
C128 . P8 . 1.837(7) yes
C129 . H1211 . 1.004 no
C129 . H1212 . 0.987 no
C129 . P71 . 1.832(10) yes
C130 . H134 . 0.981 no
C130 . H135 . 0.974 no
C130 . H136 . 0.986 no
C130 . P8 . 1.830(9) yes
C131 . H131 . 1.004 no
C131 . H132 . 0.969 no
C131 . H133 . 0.973 no
C131 . P8 . 1.779(8) yes
C136 . C137 . 1.381(8) yes
C136 . C141 . 1.382(8) yes
C136 . F142 . 1.360(7) yes
C137 . C138 . 1.369(9) yes
C137 . Al2 . 1.977(6) yes
C138 . C139 . 1.372(9) yes
C138 . F143 . 1.359(7) yes
C139 . C140 . 1.372(10) yes
C139 . F146 . 1.345(8) yes
C140 . C141 . 1.353(9) yes
C140 . F144 . 1.343(7) yes
C141 . F145 . 1.350(7) yes
C147 . C148 . 1.376(9) yes
C147 . C152 . 1.380(9) yes
C147 . F153 . 1.335(7) yes
C148 . C149 . 1.354(10) yes
C148 . F154 . 1.348(7) yes
C149 . C150 . 1.382(9) yes
C149 . F157 . 1.352(7) yes
C150 . C151 . 1.375(8) yes
C150 . F155 . 1.369(7) yes
C151 . C152 . 1.380(8) yes
C151 . Al2 . 1.995(6) yes
C152 . F156 . 1.362(6) yes
C158 . C159 . 1.366(12) yes
C158 . C163 . 1.374(10) yes
C158 . F164 . 1.357(9) yes
C159 . C160 . 1.368(12) yes
C159 . F165 . 1.354(9) yes
C160 . C161 . 1.365(10) yes
C160 . F168 . 1.348(9) yes
C161 . C162 . 1.379(9) yes
C161 . F166 . 1.362(8) yes
C162 . C163 . 1.386(9) yes
C162 . Al2 . 1.992(6) yes
C163 . F167 . 1.346(8) yes
C171 . H171 . 0.983 no
C171 . H1172 . 0.981 no
C171 . H1173 . 0.977 no
C171 . P41 . 1.803(7) yes
C171 . P42 . 1.938(9) yes
C172 . H172 . 0.947 no
C172 . C173 . 1.364(12) yes
C172 . C177 . 1.386(12) yes
C173 . H173 . 0.950 no
C173 . C174 . 1.377(11) yes
C174 . H1174 . 0.951 no
C174 . C175 . 1.400(12) yes
C175 . H1175 . 0.946 no
C175 . C176 . 1.344(12) yes
C176 . H1176 . 0.953 no
C176 . C177 . 1.378(12) yes
C177 . H1177 . 0.953 no
C178 . H174 . 0.980 no
C178 . H175 . 0.977 no
C178 . H176 . 0.982 no
C178 . P2 . 1.806(6) yes
C179 . H177 . 0.980 no
C179 . H178 . 0.977 no
C179 . H179 . 0.982 no
C179 . P6 . 1.797(7) yes
C180 . H180 . 0.953 no
C180 . C181 . 1.350(14) yes
C180 . C185 . 1.385(16) yes
C181 . H1181 . 0.958 no
C181 . C182 . 1.370(13) yes
C182 . H1182 . 0.944 no
C182 . C183 . 1.348(15) yes
C183 . H1183 . 0.948 no
C183 . C184 . 1.388(16) yes
C184 . H1184 . 0.940 no
C184 . C185 . 1.376(16) yes
C185 . H1185 . 0.945 no
C186 . H187 . 0.981 no
C186 . H188 . 0.976 no
C186 . H189 . 0.980 no
C186 . P71 . 1.796(7) yes
C186 . P72 . 1.908(9) yes
C187 . H1810 . 0.982 no
C187 . H1811 . 0.983 no
C187 . H1812 . 0.980 no
C187 . P71 . 1.792(7) yes
C187 . P72 . 1.640(9) yes
C188 . H181 . 0.982 no
C188 . H182 . 0.981 no
C188 . H183 . 0.978 no
C188 . P2 . 1.775(10) yes
C189 . H184 . 0.962 no
C189 . H185 . 0.985 no
C189 . H186 . 0.987 no
C189 . P41 . 1.793(11) yes
C189 . P42 . 1.680(12) yes
C190 . H191 . 0.971 no
C190 . H192 . 0.986 no
C190 . H193 . 0.980 no
C190 . P6 . 1.716(11) yes
Al1 . N2 . 1.888(5) yes
Al2 . N4 . 1.890(5) yes
Al3 . N6 . 1.880(5) yes
Al4 . N8 . 1.907(5) yes
Cr1 . N1 . 1.786(4) yes
Cr1 . N3 . 1.782(4) yes
Cr1 . P1 . 2.3575(16) yes
Cr1 . P2 . 2.3885(18) yes
Cr1 . P3 . 2.3408(16) yes
Cr1 . P41 . 2.442(2) yes
Cr1 . P42 . 2.360(5) yes
Cr2 . N5 . 1.782(4) yes
Cr2 . N7 . 1.773(5) yes
Cr2 . P5 . 2.3641(18) yes
Cr2 . P6 . 2.3886(19) yes
Cr2 . P8 . 2.3514(19) yes
Cr2 . P71 . 2.401(2) yes
Cr2 . P72 . 2.391(5) yes
N1 . N2 . 1.151(6) yes
N3 . N4 . 1.152(6) yes
N5 . N6 . 1.160(6) yes
N7 . N8 . 1.161(6) yes
