#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:50:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180237 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/23/7112392.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_7112392
loop_
_publ_author_name
'Abdalla, Joseph A. B.'
'Riddlestone, Ian M.'
'Tirfoin, Remi'
'Phillips, Nicholas'
'Bates, Joshua I.'
'Aldridge, Simon'
_publ_section_title
;
 Al-H σ-bond coordination: expanded ring carbene adducts of AlH3 as
 neutral bi- and tri-functional donor ligands.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5547
_journal_page_last               5549
_journal_paper_doi               10.1039/c3cc42342e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C100 H124 Al4 Mo4 N8 O12, 3.3(C6 H4 F2)'
_chemical_formula_sum            'C119.8 H1137.2 Al4 F6.6 Mo4 N8 O12'
_chemical_formula_weight         2498.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-03-25
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 124.3299(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.5361(2)
_cell_length_b                   19.9130(2)
_cell_length_c                   26.0448(2)
_cell_measurement_reflns_used    14763
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     12649.92(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            122049
_diffrn_reflns_theta_full        26.943
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         5.110
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5149.602
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_platon_squeeze_details
; 
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         2.53
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9861
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         14392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0014180
_refine_ls_shift/su_mean         0.0000151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.8 19.2 9.32 2.40 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1759
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1758
_reflns_limit_h_max              31
_reflns_limit_h_min              -38
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                9525
_reflns_number_total             14393
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      772.41
_oxford_refine_ls_r_factor_ref   0.0950
_oxford_refine_ls_scale          0.043051(6)
_oxford_reflns_number_all        14393
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 072janp12
_cod_data_source_file            c3cc42342e.txt
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7112392
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S H(21, X'S) H(22, X'S) H(23, X'S) H(41, X'S) H(43, X'S) 
RIDE AL  (   4,X'S) H   (  42,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  13,X'S) H   ( 133,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 163,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 193,X'S) H   ( 191,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  25,X'S) H   ( 253,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 283,X'S) H   ( 282,X'S) H   ( 281,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 463,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 473,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  58,X'S) H   ( 583,X'S) H   ( 581,X'S) H   ( 582,X'S) 
RIDE C   (  59,X'S) H   ( 593,X'S) H   ( 592,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
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
Mo1 Mo -0.085939(15) 0.43420(2) -0.105644(17) 0.0223 1.0000 Uani .
Al2 Al -0.10083(6) 0.48821(7) -0.01683(6) 0.0237 1.0000 Uani .
H22 H -0.088(2) 0.416(3) -0.036(3) 0.0387 1.0000 Uiso .
Mo3 Mo -0.167499(16) 0.56276(2) -0.121695(18) 0.0251 1.0000 Uani .
H21 H -0.162(2) 0.518(3) -0.061(3) 0.0296 1.0000 Uiso .
Al4 Al -0.20414(6) 0.45193(8) -0.20730(7) 0.0303 1.0000 Uani .
H43 H -0.219(3) 0.500(3) -0.170(3) 0.0414 1.0000 Uiso .
H41 H -0.160(2) 0.396(3) -0.164(3) 0.0318 1.0000 Uiso .
C5 C -0.27318(19) 0.3882(2) -0.2604(2) 0.0258 1.0000 Uani .
N6 N -0.26890(17) 0.3389(2) -0.2929(2) 0.0298 1.0000 Uani .
C7 C -0.3148(2) 0.2951(3) -0.3387(3) 0.0439 1.0000 Uani .
C8 C -0.3591(3) 0.2927(4) -0.3268(4) 0.0633 1.0000 Uani .
C9 C -0.3735(2) 0.3641(3) -0.3217(3) 0.0477 1.0000 Uani .
N10 N -0.32316(18) 0.3999(2) -0.2729(2) 0.0326 1.0000 Uani .
C11 C -0.3324(2) 0.4480(3) -0.2383(2) 0.0316 1.0000 Uani .
C12 C -0.3426(2) 0.5150(3) -0.2566(3) 0.0365 1.0000 Uani .
C13 C -0.3392(3) 0.5408(4) -0.3089(4) 0.0543 1.0000 Uani .
H133 H -0.3637 0.5779 -0.3293 0.0811 1.0000 Uiso R
H131 H -0.3500 0.5056 -0.3391 0.0810 1.0000 Uiso R
H132 H -0.3026 0.5545 -0.2936 0.0811 1.0000 Uiso R
C14 C -0.3560(2) 0.5581(3) -0.2249(3) 0.0474 1.0000 Uani .
C15 C -0.3595(3) 0.5359(4) -0.1768(3) 0.0573 1.0000 Uani .
C16 C -0.3753(3) 0.5839(6) -0.1439(4) 0.0890 1.0000 Uani .
H162 H -0.3712 0.5620 -0.1084 0.1340 1.0000 Uiso R
H163 H -0.4132 0.5974 -0.1720 0.1340 1.0000 Uiso R
H161 H -0.3523 0.6229 -0.1303 0.1342 1.0000 Uiso R
C17 C -0.3493(3) 0.4700(4) -0.1603(3) 0.0559 1.0000 Uani .
C18 C -0.3354(2) 0.4247(3) -0.1900(3) 0.0427 1.0000 Uani .
C19 C -0.3247(4) 0.3515(4) -0.1718(4) 0.0673 1.0000 Uani .
H192 H -0.3178 0.3466 -0.1314 0.1010 1.0000 Uiso R
H193 H -0.3561 0.3251 -0.2013 0.1009 1.0000 Uiso R
H191 H -0.2929 0.3366 -0.1706 0.1010 1.0000 Uiso R
H171 H -0.3519 0.4548 -0.1282 0.0669 1.0000 Uiso R
H141 H -0.3631 0.6032 -0.2365 0.0571 1.0000 Uiso R
H92 H -0.3998 0.3632 -0.3102 0.0582 1.0000 Uiso R
H91 H -0.3895 0.3869 -0.3610 0.0581 1.0000 Uiso R
H82 H -0.3912 0.2698 -0.3611 0.0760 1.0000 Uiso R
H81 H -0.3456 0.2688 -0.2879 0.0762 1.0000 Uiso R
H71 H -0.3013 0.2507 -0.3352 0.0533 1.0000 Uiso R
H72 H -0.3298 0.3118 -0.3799 0.0533 1.0000 Uiso R
C20 C -0.2175(2) 0.3229(3) -0.2841(2) 0.0307 1.0000 Uani .
C21 C -0.1844(2) 0.2741(3) -0.2401(2) 0.0326 1.0000 Uani .
C22 C -0.1993(3) 0.2430(3) -0.1985(3) 0.0430 1.0000 Uani .
H221 H -0.1711 0.2115 -0.1703 0.0649 1.0000 Uiso R
H222 H -0.2334 0.2189 -0.2229 0.0651 1.0000 Uiso R
H223 H -0.2026 0.2766 -0.1747 0.0649 1.0000 Uiso R
C23 C -0.1367(2) 0.2555(3) -0.2348(3) 0.0374 1.0000 Uani .
C24 C -0.1226(2) 0.2822(3) -0.2733(3) 0.0404 1.0000 Uani .
C25 C -0.0702(3) 0.2610(4) -0.2667(4) 0.0574 1.0000 Uani .
H253 H -0.0751 0.2631 -0.3063 0.0861 1.0000 Uiso R
H252 H -0.0611 0.2160 -0.2514 0.0862 1.0000 Uiso R
H251 H -0.0406 0.2898 -0.2380 0.0862 1.0000 Uiso R
C26 C -0.1574(3) 0.3284(3) -0.3181(3) 0.0445 1.0000 Uani .
C27 C -0.2054(2) 0.3497(3) -0.3244(3) 0.0366 1.0000 Uani .
C28 C -0.2428(3) 0.3995(3) -0.3748(3) 0.0473 1.0000 Uani .
H283 H -0.2476 0.3869 -0.4133 0.0713 1.0000 Uiso R
H282 H -0.2776 0.3996 -0.3801 0.0713 1.0000 Uiso R
H281 H -0.2268 0.4434 -0.3627 0.0711 1.0000 Uiso R
H261 H -0.1492 0.3457 -0.3451 0.0540 1.0000 Uiso R
H231 H -0.1136 0.2246 -0.2049 0.0452 1.0000 Uiso R
H42 H -0.2033 0.4775 -0.2660 0.0445 1.0000 Uiso R
H23 H -0.100(3) 0.521(4) -0.090(3) 0.0642 1.0000 Uiso .
C29 C -0.1676(2) 0.6045(3) -0.1899(2) 0.0359 1.0000 Uani .
O30 O -0.1648(2) 0.6308(2) -0.2279(2) 0.0523 1.0000 Uani .
C31 C -0.1197(2) 0.6386(3) -0.0704(2) 0.0327 1.0000 Uani .
O32 O -0.09512(17) 0.6860(2) -0.04546(19) 0.0434 1.0000 Uani .
C33 C -0.2286(2) 0.6215(3) -0.1387(2) 0.0346 1.0000 Uani .
O34 O -0.26066(17) 0.6608(2) -0.1466(2) 0.0463 1.0000 Uani .
O35 O -0.03724(13) 0.53346(18) 0.03694(16) 0.0308 1.0000 Uani .
C36 C 0.0114(2) 0.5425(2) 0.0596(2) 0.0250 1.0000 Uani .
C37 C -0.10414(19) 0.4547(3) 0.0587(2) 0.0271 1.0000 Uani .
N38 N -0.11850(18) 0.4974(2) 0.08704(19) 0.0301 1.0000 Uani .
C39 C -0.1356(2) 0.5646(3) 0.0648(2) 0.0299 1.0000 Uani .
C40 C -0.0970(2) 0.6169(3) 0.0916(3) 0.0356 1.0000 Uani .
C41 C -0.0389(3) 0.6040(4) 0.1456(3) 0.0478 1.0000 Uani .
H411 H -0.0140 0.6360 0.1461 0.0719 1.0000 Uiso R
H412 H -0.0367 0.6081 0.1835 0.0718 1.0000 Uiso R
H413 H -0.0275 0.5597 0.1431 0.0719 1.0000 Uiso R
C42 C -0.1148(3) 0.6812(3) 0.0678(3) 0.0489 1.0000 Uani .
C43 C -0.1690(3) 0.6953(3) 0.0216(3) 0.0510 1.0000 Uani .
C44 C -0.2068(3) 0.6430(3) -0.0010(3) 0.0480 1.0000 Uani .
C45 C -0.1913(2) 0.5771(3) 0.0193(3) 0.0372 1.0000 Uani .
C46 C -0.2330(2) 0.5222(4) -0.0077(3) 0.0465 1.0000 Uani .
H461 H -0.2665 0.5385 -0.0144 0.0701 1.0000 Uiso R
H463 H -0.2203 0.4843 0.0200 0.0702 1.0000 Uiso R
H462 H -0.2401 0.5089 -0.0470 0.0703 1.0000 Uiso R
H441 H -0.2437 0.6522 -0.0307 0.0579 1.0000 Uiso R
C47 C -0.1866(5) 0.7646(4) -0.0055(5) 0.0834 1.0000 Uani .
H471 H -0.2253 0.7695 -0.0257 0.1251 1.0000 Uiso R
H473 H -0.1676 0.7972 0.0272 0.1250 1.0000 Uiso R
H472 H -0.1772 0.7717 -0.0350 0.1250 1.0000 Uiso R
H421 H -0.0895 0.7160 0.0834 0.0589 1.0000 Uiso R
C48 C -0.1182(3) 0.4800(3) 0.1427(3) 0.0436 1.0000 Uani .
C49 C -0.0763(3) 0.4270(3) 0.1797(3) 0.0530 1.0000 Uani .
C50 C -0.0857(3) 0.3689(3) 0.1381(3) 0.0468 1.0000 Uani .
N51 N -0.08904(18) 0.3930(2) 0.0818(2) 0.0321 1.0000 Uani .
C52 C -0.0809(2) 0.3400(3) 0.0502(2) 0.0303 1.0000 Uani .
C53 C -0.1271(2) 0.3081(3) 0.0006(3) 0.0346 1.0000 Uani .
C54 C -0.1190(3) 0.2524(3) -0.0256(3) 0.0385 1.0000 Uani .
C55 C -0.0675(3) 0.2293(3) -0.0047(3) 0.0444 1.0000 Uani .
C56 C -0.0224(3) 0.2633(3) 0.0432(3) 0.0452 1.0000 Uani .
C57 C -0.0278(2) 0.3195(3) 0.0722(3) 0.0360 1.0000 Uani .
C58 C 0.0219(3) 0.3564(4) 0.1229(3) 0.0548 1.0000 Uani .
H583 H 0.0508 0.3252 0.1481 0.0821 1.0000 Uiso R
H581 H 0.0136 0.3806 0.1485 0.0820 1.0000 Uiso R
H582 H 0.0339 0.3878 0.1049 0.0820 1.0000 Uiso R
H561 H 0.0127 0.2484 0.0568 0.0539 1.0000 Uiso R
C59 C -0.0608(4) 0.1676(4) -0.0343(4) 0.0623 1.0000 Uani .
H593 H -0.0271 0.1461 -0.0045 0.0939 1.0000 Uiso R
H592 H -0.0903 0.1368 -0.0479 0.0940 1.0000 Uiso R
H591 H -0.0596 0.1805 -0.0690 0.0939 1.0000 Uiso R
H541 H -0.1494 0.2300 -0.0582 0.0459 1.0000 Uiso R
C60 C -0.1839(2) 0.3357(3) -0.0275(3) 0.0473 1.0000 Uani .
H601 H -0.2101 0.3035 -0.0559 0.0711 1.0000 Uiso R
H602 H -0.1895 0.3445 0.0046 0.0709 1.0000 Uiso R
H603 H -0.1881 0.3768 -0.0491 0.0708 1.0000 Uiso R
H501 H -0.1194 0.3461 0.1254 0.0560 1.0000 Uiso R
H502 H -0.0554 0.3376 0.1605 0.0560 1.0000 Uiso R
H491 H -0.0791 0.4130 0.2132 0.0639 1.0000 Uiso R
H492 H -0.0404 0.4454 0.1968 0.0638 1.0000 Uiso R
H481 H -0.1539 0.4637 0.1298 0.0521 1.0000 Uiso R
H482 H -0.1086 0.5197 0.1686 0.0519 1.0000 Uiso R
C61 C -0.0853(2) 0.4604(3) -0.1789(2) 0.0320 1.0000 Uani .
O62 O -0.08185(18) 0.4780(3) -0.21869(19) 0.0489 1.0000 Uani .
C63 C -0.0570(2) 0.3431(3) -0.1029(2) 0.0325 1.0000 Uani .
O64 O -0.03550(17) 0.2931(2) -0.0989(2) 0.0437 1.0000 Uani .
F65 F 0.1342(2) 0.9212(3) -0.0363(3) 0.0942 1.0000 Uani .
C66 C 0.1793(3) 0.8992(4) 0.0161(3) 0.0537 1.0000 Uani .
C67 C 0.2085(3) 0.8460(4) 0.0152(3) 0.0532 1.0000 Uani .
F68 F 0.1901(2) 0.8149(3) -0.0383(2) 0.0872 1.0000 Uani .
C69 C 0.2551(3) 0.8242(3) 0.0690(3) 0.0498 1.0000 Uani .
C70 C 0.2720(3) 0.8550(3) 0.1244(3) 0.0476 1.0000 Uani .
C71 C 0.2433(3) 0.9079(4) 0.1258(3) 0.0546 1.0000 Uani .
C72 C 0.1962(3) 0.9309(4) 0.0717(4) 0.0572 1.0000 Uani .
H721 H 0.1751 0.9683 0.0718 0.0682 1.0000 Uiso R
H711 H 0.2551 0.9286 0.1636 0.0659 1.0000 Uiso R
H701 H 0.3033 0.8400 0.1611 0.0570 1.0000 Uiso R
H691 H 0.2761 0.7870 0.0682 0.0586 1.0000 Uiso R
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 0.0033 0.0016 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'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Al 0.0645 0.0514 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'
N 0.0061 0.0033 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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C36 2_565 Mo1 Al2 . 92.96(14) yes
C36 2_565 Mo1 H22 . 95.5(18) no
Al2 . Mo1 H22 . 34.3(19) no
C36 2_565 Mo1 Mo3 . 112.94(15) yes
Al2 . Mo1 Mo3 . 51.52(3) yes
H22 . Mo1 Mo3 . 81.8(19) no
C36 2_565 Mo1 Al4 . 154.40(14) yes
Al2 . Mo1 Al4 . 92.13(4) yes
H22 . Mo1 Al4 . 102.7(18) no
Mo3 . Mo1 Al4 . 53.42(3) yes
C36 2_565 Mo1 H41 . 167.2(16) no
Al2 . Mo1 H41 . 99.1(16) no
H22 . Mo1 H41 . 92(2) no
Mo3 . Mo1 H41 . 78.2(17) no
Al4 . Mo1 H41 . 30.0(17) no
C36 2_565 Mo1 H23 . 88(2) no
Al2 . Mo1 H23 . 46(2) no
H22 . Mo1 H23 . 80(3) no
Mo3 . Mo1 H23 . 26(2) no
Al4 . Mo1 H23 . 78(2) no
C36 2_565 Mo1 C61 . 84.5(2) yes
Al2 . Mo1 C61 . 141.49(16) yes
H22 . Mo1 C61 . 175.8(19) no
Mo3 . Mo1 C61 . 94.28(16) yes
Al4 . Mo1 C61 . 75.96(15) yes
C36 2_565 Mo1 C63 . 82.9(2) yes
Al2 . Mo1 C63 . 125.76(16) yes
H22 . Mo1 C63 . 92.0(19) no
Mo3 . Mo1 C63 . 163.36(15) yes
Al4 . Mo1 C63 . 113.84(15) yes
H41 . Mo1 H23 . 104(3) no
H41 . Mo1 C61 . 88.6(16) no
H23 . Mo1 C61 . 95(2) no
H41 . Mo1 C63 . 86.6(17) no
H23 . Mo1 C63 . 167(2) no
C61 . Mo1 C63 . 92.2(2) yes
Mo1 . Al2 H22 . 40(2) no
Mo1 . Al2 Mo3 . 75.15(4) yes
H22 . Al2 Mo3 . 109(2) no
Mo1 . Al2 H21 . 101.2(19) no
H22 . Al2 H21 . 118(3) no
Mo3 . Al2 H21 . 37.5(19) no
Mo1 . Al2 H23 . 42(2) no
H22 . Al2 H23 . 82(3) no
Mo3 . Al2 H23 . 43(2) no
H21 . Al2 H23 . 80(3) no
Mo1 . Al2 O35 . 104.49(12) yes
H22 . Al2 O35 . 111(2) no
Mo3 . Al2 O35 . 110.37(13) yes
H21 . Al2 O35 . 128.4(20) no
H23 . Al2 O35 . 91(2) no
Mo1 . Al2 C37 . 138.76(15) yes
H22 . Al2 C37 . 99(2) no
Mo3 . Al2 C37 . 135.25(14) yes
H21 . Al2 C37 . 98.5(19) no
H23 . Al2 C37 . 178(2) no
O35 . Al2 C37 . 90.55(18) yes
Mo1 . H22 Al2 . 105(3) no
Mo1 . Mo3 Al2 . 53.34(3) yes
Mo1 . Mo3 H21 . 79.1(18) no
Al2 . Mo3 H21 . 34.2(18) no
Mo1 . Mo3 Al4 . 56.29(3) yes
Al2 . Mo3 Al4 . 95.84(4) yes
H21 . Mo3 Al4 . 96.5(18) no
Mo1 . Mo3 H43 . 79.8(20) no
Al2 . Mo3 H43 . 100.0(19) no
H21 . Mo3 H43 . 84(3) no
Al4 . Mo3 H43 . 29.7(19) no
Mo1 . Mo3 H23 . 26(2) no
Al2 . Mo3 H23 . 48(2) no
H21 . Mo3 H23 . 81(3) no
Al4 . Mo3 H23 . 81(2) no
H43 . Mo3 H23 . 105(3) no
Mo1 . Mo3 C29 . 93.98(17) yes
Al2 . Mo3 C29 . 140.13(17) yes
H21 . Mo3 C29 . 173.0(18) no
Al4 . Mo3 C29 . 79.35(16) yes
H43 . Mo3 C29 . 94.8(19) no
Mo1 . Mo3 C31 . 107.88(15) yes
Al2 . Mo3 C31 . 84.41(15) yes
H21 . Mo3 C31 . 96.5(18) no
Al4 . Mo3 C31 . 156.83(15) yes
H43 . Mo3 C31 . 172.3(20) no
Mo1 . Mo3 C33 . 166.54(16) yes
Al2 . Mo3 C33 . 126.65(16) yes
H21 . Mo3 C33 . 96.1(18) no
Al4 . Mo3 C33 . 112.46(16) yes
H43 . Mo3 C33 . 87.2(20) no
H23 . Mo3 C29 . 93(2) no
H23 . Mo3 C31 . 82(2) no
C29 . Mo3 C31 . 85.7(2) yes
H23 . Mo3 C33 . 167(2) no
C29 . Mo3 C33 . 90.7(2) yes
C31 . Mo3 C33 . 85.1(2) yes
Mo3 . H21 Al2 . 108(3) no
Mo1 . Al4 Mo3 . 70.29(4) yes
Mo1 . Al4 H43 . 97(2) no
Mo3 . Al4 H43 . 35(2) no
Mo1 . Al4 H41 . 38(2) no
Mo3 . Al4 H41 . 101(2) no
H43 . Al4 H41 . 113(3) no
Mo1 . Al4 C5 . 136.19(15) yes
Mo3 . Al4 C5 . 140.07(15) yes
H43 . Al4 C5 . 105(2) no
H41 . Al4 C5 . 98(2) no
Mo1 . Al4 H42 . 103.9 no
Mo3 . Al4 H42 . 106.8 no
H43 . Al4 H42 . 122.4 no
H41 . Al4 H42 . 116.6 no
C5 . Al4 H42 . 95.3 no
Mo3 . H43 Al4 . 116(4) no
Mo1 . H41 Al4 . 112(3) no
Al4 . C5 N6 . 116.7(3) yes
Al4 . C5 N10 . 125.2(4) yes
N6 . C5 N10 . 117.0(4) yes
C5 . N6 C7 . 124.5(4) yes
C5 . N6 C20 . 121.7(4) yes
C7 . N6 C20 . 113.7(4) yes
N6 . C7 C8 . 111.0(5) yes
N6 . C7 H71 . 109.0 no
C8 . C7 H71 . 108.5 no
N6 . C7 H72 . 109.4 no
C8 . C7 H72 . 109.6 no
H71 . C7 H72 . 109.4 no
C7 . C8 C9 . 108.0(6) yes
C7 . C8 H82 . 109.5 no
C9 . C8 H82 . 110.2 no
C7 . C8 H81 . 109.6 no
C9 . C8 H81 . 109.7 no
H82 . C8 H81 . 109.9 no
C8 . C9 N10 . 109.3(5) yes
C8 . C9 H92 . 108.7 no
N10 . C9 H92 . 109.6 no
C8 . C9 H91 . 110.0 no
N10 . C9 H91 . 109.6 no
H92 . C9 H91 . 109.7 no
C9 . N10 C5 . 124.1(4) yes
C9 . N10 C11 . 113.7(4) yes
C5 . N10 C11 . 122.2(4) yes
N10 . C11 C12 . 120.3(5) yes
N10 . C11 C18 . 118.4(5) yes
C12 . C11 C18 . 121.1(5) yes
C11 . C12 C13 . 121.5(5) yes
C11 . C12 C14 . 117.8(6) yes
C13 . C12 C14 . 120.7(6) yes
C12 . C13 H133 . 110.4 no
C12 . C13 H131 . 109.2 no
H133 . C13 H131 . 108.0 no
C12 . C13 H132 . 110.8 no
H133 . C13 H132 . 109.4 no
H131 . C13 H132 . 109.0 no
C12 . C14 C15 . 122.0(6) yes
C12 . C14 H141 . 119.3 no
C15 . C14 H141 . 118.7 no
C14 . C15 C16 . 120.8(8) yes
C14 . C15 C17 . 118.6(6) yes
C16 . C15 C17 . 120.6(8) yes
C15 . C16 H162 . 110.2 no
C15 . C16 H163 . 109.9 no
H162 . C16 H163 . 108.2 no
C15 . C16 H161 . 109.7 no
H162 . C16 H161 . 109.4 no
H163 . C16 H161 . 109.4 no
C15 . C17 C18 . 122.0(6) yes
C15 . C17 H171 . 118.9 no
C18 . C17 H171 . 119.1 no
C11 . C18 C17 . 118.5(6) yes
C11 . C18 C19 . 119.7(6) yes
C17 . C18 C19 . 121.7(6) yes
C18 . C19 H192 . 108.7 no
C18 . C19 H193 . 110.0 no
H192 . C19 H193 . 109.5 no
C18 . C19 H191 . 109.6 no
H192 . C19 H191 . 109.3 no
H193 . C19 H191 . 109.7 no
N6 . C20 C21 . 118.1(5) yes
N6 . C20 C27 . 119.5(5) yes
C21 . C20 C27 . 121.9(5) yes
C20 . C21 C22 . 121.4(5) yes
C20 . C21 C23 . 117.9(5) yes
C22 . C21 C23 . 120.7(5) yes
C21 . C22 H221 . 109.6 no
C21 . C22 H222 . 110.4 no
H221 . C22 H222 . 108.1 no
C21 . C22 H223 . 110.8 no
H221 . C22 H223 . 108.8 no
H222 . C22 H223 . 109.1 no
C21 . C23 C24 . 121.9(5) yes
C21 . C23 H231 . 119.1 no
C24 . C23 H231 . 119.0 no
C23 . C24 C25 . 120.9(6) yes
C23 . C24 C26 . 118.6(5) yes
C25 . C24 C26 . 120.5(6) yes
C24 . C25 H253 . 110.0 no
C24 . C25 H252 . 109.7 no
H253 . C25 H252 . 109.0 no
C24 . C25 H251 . 110.2 no
H253 . C25 H251 . 109.4 no
H252 . C25 H251 . 108.5 no
C24 . C26 C27 . 121.6(6) yes
C24 . C26 H261 . 119.8 no
C27 . C26 H261 . 118.7 no
C26 . C27 C20 . 118.0(5) yes
C26 . C27 C28 . 119.7(5) yes
C20 . C27 C28 . 122.3(5) yes
C27 . C28 H283 . 109.9 no
C27 . C28 H282 . 109.1 no
H283 . C28 H282 . 109.4 no
C27 . C28 H281 . 109.2 no
H283 . C28 H281 . 109.7 no
H282 . C28 H281 . 109.6 no
Mo1 . H23 Mo3 . 129(4) no
Mo1 . H23 Al2 . 92(3) no
Mo3 . H23 Al2 . 89(3) no
Mo3 . C29 O30 . 176.2(5) yes
Mo3 . C31 O32 . 173.7(5) yes
Mo3 . C33 O34 . 173.4(5) yes
Al2 . O35 C36 . 149.9(3) yes
O35 . C36 Mo1 2_565 169.3(4) yes
Al2 . C37 N38 . 120.1(4) yes
Al2 . C37 N51 . 121.9(4) yes
N38 . C37 N51 . 117.8(4) yes
C37 . N38 C39 . 121.2(4) yes
C37 . N38 C48 . 124.0(4) yes
C39 . N38 C48 . 114.8(4) yes
N38 . C39 C40 . 119.3(5) yes
N38 . C39 C45 . 118.9(5) yes
C40 . C39 C45 . 121.6(5) yes
C39 . C40 C41 . 121.1(5) yes
C39 . C40 C42 . 117.7(6) yes
C41 . C40 C42 . 121.2(6) yes
C40 . C41 H411 . 111.0 no
C40 . C41 H412 . 109.1 no
H411 . C41 H412 . 108.9 no
C40 . C41 H413 . 110.6 no
H411 . C41 H413 . 108.2 no
H412 . C41 H413 . 109.0 no
C40 . C42 C43 . 122.3(6) yes
C40 . C42 H421 . 118.9 no
C43 . C42 H421 . 118.7 no
C42 . C43 C44 . 118.4(6) yes
C42 . C43 C47 . 121.2(8) yes
C44 . C43 C47 . 120.3(7) yes
C43 . C44 C45 . 122.0(6) yes
C43 . C44 H441 . 119.2 no
C45 . C44 H441 . 118.8 no
C39 . C45 C44 . 117.7(6) yes
C39 . C45 C46 . 122.1(5) yes
C44 . C45 C46 . 120.2(6) yes
C45 . C46 H461 . 109.3 no
C45 . C46 H463 . 110.6 no
H461 . C46 H463 . 109.2 no
C45 . C46 H462 . 109.3 no
H461 . C46 H462 . 108.5 no
H463 . C46 H462 . 110.0 no
C43 . C47 H471 . 110.0 no
C43 . C47 H473 . 109.3 no
H471 . C47 H473 . 109.7 no
C43 . C47 H472 . 109.3 no
H471 . C47 H472 . 109.8 no
H473 . C47 H472 . 108.7 no
N38 . C48 C49 . 109.8(5) yes
N38 . C48 H481 . 109.5 no
C49 . C48 H481 . 109.5 no
N38 . C48 H482 . 108.9 no
C49 . C48 H482 . 108.5 no
H481 . C48 H482 . 110.7 no
C48 . C49 C50 . 109.4(5) yes
C48 . C49 H491 . 108.9 no
C50 . C49 H491 . 110.8 no
C48 . C49 H492 . 109.1 no
C50 . C49 H492 . 109.6 no
H491 . C49 H492 . 109.0 no
C49 . C50 N51 . 110.1(5) yes
C49 . C50 H501 . 110.2 no
N51 . C50 H501 . 109.3 no
C49 . C50 H502 . 109.2 no
N51 . C50 H502 . 108.9 no
H501 . C50 H502 . 109.1 no
C50 . N51 C37 . 124.2(4) yes
C50 . N51 C52 . 112.7(4) yes
C37 . N51 C52 . 122.7(4) yes
N51 . C52 C53 . 118.3(5) yes
N51 . C52 C57 . 119.5(5) yes
C53 . C52 C57 . 122.1(5) yes
C52 . C53 C54 . 117.9(5) yes
C52 . C53 C60 . 121.5(5) yes
C54 . C53 C60 . 120.4(5) yes
C53 . C54 C55 . 122.1(6) yes
C53 . C54 H541 . 119.0 no
C55 . C54 H541 . 118.9 no
C54 . C55 C56 . 118.8(6) yes
C54 . C55 C59 . 120.1(6) yes
C56 . C55 C59 . 121.1(6) yes
C55 . C56 C57 . 121.9(5) yes
C55 . C56 H561 . 119.1 no
C57 . C56 H561 . 119.0 no
C56 . C57 C52 . 117.1(5) yes
C56 . C57 C58 . 120.8(5) yes
C52 . C57 C58 . 122.1(5) yes
C57 . C58 H583 . 109.6 no
C57 . C58 H581 . 110.7 no
H583 . C58 H581 . 109.0 no
C57 . C58 H582 . 109.6 no
H583 . C58 H582 . 109.1 no
H581 . C58 H582 . 108.7 no
C55 . C59 H593 . 109.1 no
C55 . C59 H592 . 110.7 no
H593 . C59 H592 . 109.2 no
C55 . C59 H591 . 110.3 no
H593 . C59 H591 . 108.0 no
H592 . C59 H591 . 109.5 no
C53 . C60 H601 . 109.0 no
C53 . C60 H602 . 109.7 no
H601 . C60 H602 . 109.7 no
C53 . C60 H603 . 109.7 no
H601 . C60 H603 . 109.7 no
H602 . C60 H603 . 109.0 no
Mo1 . C61 O62 . 175.5(5) yes
Mo1 . C63 O64 . 173.6(5) yes
F65 . C66 C67 . 120.6(7) yes
F65 . C66 C72 . 118.8(7) yes
C67 . C66 C72 . 120.6(7) yes
C66 . C67 F68 . 119.1(7) yes
C66 . C67 C69 . 120.4(6) yes
F68 . C67 C69 . 120.5(7) yes
C67 . C69 C70 . 119.6(7) yes
C67 . C69 H691 . 120.2 no
C70 . C69 H691 . 120.2 no
C69 . C70 C71 . 120.6(7) yes
C69 . C70 H701 . 120.0 no
C71 . C70 H701 . 119.4 no
C70 . C71 C72 . 120.6(6) yes
C70 . C71 H711 . 120.1 no
C72 . C71 H711 . 119.3 no
C66 . C72 C71 . 118.2(7) yes
C66 . C72 H721 . 119.9 no
C71 . C72 H721 . 121.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C36 2_565 1.877(5) yes
Mo1 Al2 . 2.8015(14) yes
Mo1 H22 . 1.88(6) no
Mo1 Mo3 . 3.3758(5) yes
Mo1 Al4 . 2.9829(16) yes
Mo1 H41 . 1.98(6) no
Mo1 H23 . 1.87(8) no
Mo1 C61 . 1.988(5) yes
Mo1 C63 . 1.989(5) yes
Al2 H22 . 1.64(6) no
Al2 Mo3 . 2.7340(14) yes
Al2 H21 . 1.62(6) no
Al2 H23 . 2.02(7) no
Al2 O35 . 1.826(4) yes
Al2 C37 . 2.132(5) yes
Mo3 H21 . 1.75(5) no
Mo3 Al4 . 2.8794(16) yes
Mo3 H43 . 1.82(6) no
Mo3 H23 . 1.87(7) no
Mo3 C29 . 1.959(6) yes
Mo3 C31 . 1.982(5) yes
Mo3 C33 . 1.978(6) yes
Al4 H43 . 1.58(6) no
Al4 H41 . 1.61(6) no
Al4 C5 . 2.121(5) yes
Al4 H42 . 1.625 no
C5 N6 . 1.348(6) yes
C5 N10 . 1.341(6) yes
N6 C7 . 1.483(6) yes
N6 C20 . 1.439(7) yes
C7 C8 . 1.507(10) yes
C7 H71 . 0.954 no
C7 H72 . 0.961 no
C8 C9 . 1.512(10) yes
C8 H82 . 0.975 no
C8 H81 . 0.978 no
C9 N10 . 1.483(7) yes
C9 H92 . 0.976 no
C9 H91 . 0.966 no
N10 C11 . 1.442(7) yes
C11 C12 . 1.392(8) yes
C11 C18 . 1.393(8) yes
C12 C13 . 1.510(9) yes
C12 C14 . 1.394(8) yes
C13 H133 . 0.960 no
C13 H131 . 0.962 no
C13 H132 . 0.957 no
C14 C15 . 1.386(11) yes
C14 H141 . 0.933 no
C15 C16 . 1.522(9) yes
C15 C17 . 1.362(11) yes
C16 H162 . 0.968 no
C16 H163 . 0.968 no
C16 H161 . 0.958 no
C17 C18 . 1.391(9) yes
C17 H171 . 0.930 no
C18 C19 . 1.510(10) yes
C19 H192 . 0.957 no
C19 H193 . 0.961 no
C19 H191 . 0.968 no
C20 C21 . 1.397(7) yes
C20 C27 . 1.391(7) yes
C21 C22 . 1.513(8) yes
C21 C23 . 1.386(8) yes
C22 H221 . 0.967 no
C22 H222 . 0.962 no
C22 H223 . 0.954 no
C23 C24 . 1.390(8) yes
C23 H231 . 0.924 no
C24 C25 . 1.515(8) yes
C24 C26 . 1.383(9) yes
C25 H253 . 0.958 no
C25 H252 . 0.955 no
C25 H251 . 0.956 no
C26 C27 . 1.398(8) yes
C26 H261 . 0.929 no
C27 C28 . 1.513(8) yes
C28 H283 . 0.963 no
C28 H282 . 0.956 no
C28 H281 . 0.958 no
C29 O30 . 1.165(7) yes
C31 O32 . 1.145(6) yes
C33 O34 . 1.156(7) yes
O35 C36 . 1.220(6) yes
C37 N38 . 1.342(6) yes
C37 N51 . 1.328(7) yes
N38 C39 . 1.433(7) yes
N38 C48 . 1.487(6) yes
C39 C40 . 1.404(8) yes
C39 C45 . 1.405(7) yes
C40 C41 . 1.506(8) yes
C40 C42 . 1.391(8) yes
C41 H411 . 0.968 no
C41 H412 . 0.956 no
C41 H413 . 0.960 no
C42 C43 . 1.383(10) yes
C42 H421 . 0.929 no
C43 C44 . 1.393(10) yes
C43 C47 . 1.503(9) yes
C44 C45 . 1.393(8) yes
C44 H441 . 0.931 no
C45 C46 . 1.493(8) yes
C46 H461 . 0.958 no
C46 H463 . 0.963 no
C46 H462 . 0.959 no
C47 H471 . 0.958 no
C47 H473 . 0.961 no
C47 H472 . 0.962 no
C48 C49 . 1.493(9) yes
C48 H481 . 0.963 no
C48 H482 . 0.972 no
C49 C50 . 1.499(9) yes
C49 H491 . 0.964 no
C49 H492 . 0.963 no
C50 N51 . 1.493(7) yes
C50 H501 . 0.966 no
C50 H502 . 0.970 no
N51 C52 . 1.438(6) yes
C52 C53 . 1.396(8) yes
C52 C57 . 1.395(7) yes
C53 C54 . 1.391(8) yes
C53 C60 . 1.505(8) yes
C54 C55 . 1.373(9) yes
C54 H541 . 0.931 no
C55 C56 . 1.385(9) yes
C55 C59 . 1.521(9) yes
C56 C57 . 1.407(8) yes
C56 H561 . 0.933 no
C57 C58 . 1.501(8) yes
C58 H583 . 0.956 no
C58 H581 . 0.959 no
C58 H582 . 0.961 no
C59 H593 . 0.953 no
C59 H592 . 0.956 no
C59 H591 . 0.959 no
C60 H601 . 0.955 no
C60 H602 . 0.956 no
C60 H603 . 0.961 no
C61 O62 . 1.152(6) yes
C63 O64 . 1.154(6) yes
F65 C66 . 1.334(9) yes
C66 C67 . 1.374(11) yes
C66 C72 . 1.390(10) yes
C67 F68 . 1.330(7) yes
C67 C69 . 1.368(10) yes
C69 C70 . 1.375(9) yes
C69 H691 . 0.975 no
C70 C71 . 1.367(10) yes
C70 H701 . 0.927 no
C71 C72 . 1.386(11) yes
C71 H711 . 0.934 no
C72 H721 . 0.970 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C48 H482 O62 5_565 125.83(18) 0.972 2.575 3.241(10) yes
C70 H701 O30 7_565 127.78(19) 0.927 2.551 3.203(10) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.001 1165 151 ' '
2 0.500 0.500 0.784 1165 151 ' '
